***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of molecular theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute for Chemical Energy Conversion # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 3.0.1 - RELEASE - With contributions from (in alphabetic order): Ute Becker : Parallelization Dmytro Bykov : SCF Hessian Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Extrapolation schemes; parallel MDCI Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS Christoph Reimann : Effective Core Potentials Michael Roemelt : Restricted open shell CIS Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD Barbara Sandhoefer : DKH picture change effects Igor Schapiro : Molecular dynamics Kantharuban Sivalingam : CASSCF convergence, NEVPT2 Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization, DFT functionals, gCP Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). Your calculation utilizes pol. fcns from basis: Ahlrichs polarization Cite in your paper: H - Kr: R. Ahlrichs and coworkers, unpublished ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: The RI method has been chosen with no auxiliary basis (AUX or GTOAUX in BASIS block) Standard TZV/J expansion basis used (GTOAUX=TZV_J) Now building the actual basis set WARNING: The environment variable RSH_COMMAND is not set! ===> : All Displacements for the Numerical Hessian calculation will be started on localhost INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = a2mNm.inp | 1> # DFT Calculation with the PBE XC-Functional | 2> # Geometry Optimization is done to minimize the energy | 3> # Numerical Frequencies are performe to see de IR spectra | 4> # Analitycal Frequencies do not deliver Absorbance | 5> | 6> ! UKS PBE TZVP # Restricted Kohn-Sham Method | 7> ! Direct # Avoid writting all integrals | 8> ! PModel # Initial density Guess | 9> ! XYZFile # Type of Coordinates | 10> ! TightSCF # SCF threshold criteria | 11> ! PAL8 # Number of CPU's | 12> | 13> ! Opt # Geometry Optimization Run | 14> ! NumFreq # Alternative Anfreq (no absorbance) | 15> | 16> %method | 17> Grid 2 # Lebedev 110 points (default for SCF iterations) | 18> FinalGrid 4 # Lebedev 302 points (default for FinalGrid) | 19> end | 20> | 21> %output | 22> Print [ P_Hirshfeld ] 1 # Hirshfeld Charge Population | 23> Print [ P_Mayer ] 1 # Mayer Bond Orders | 24> end | 25> | 26> | 27> # Coordinate type Charge Multiplicity | 28> * xyz 0 1 | 29> C -0.1416 -0.1769 -0.2128 | 30> C 1.3791 -0.0408 -0.0671 | 31> S -1.0110 1.4318 -0.4478 | 32> H -0.9352 1.8327 0.8508 | 33> N 1.9747 0.4684 -1.3255 | 34> C 3.2711 1.1246 -1.2603 | 35> O 1.8568 -0.4025 1.1462 | 36> H 4.0600 0.4761 -0.8445 | 37> H 3.1852 2.0243 -0.6357 | 38> H 3.5653 1.4282 -2.2740 | 39> H -0.5481 -0.6990 0.6626 | 40> H -0.3754 -0.7851 -1.0989 | 41> H 1.9230 -0.2585 -2.0464 | 42> * | 43> | 44> | 45> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Redundant Internals Initial Hessian InHess .... Almoef's Model Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in new redundant internal coordinates Making redundant internal coordinates ... (new redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done The first mode is .... 17 The number of degrees of freedom .... 33 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.5337 0.368512 2. B(S 2,C 0) 1.8436 0.318242 3. B(H 3,S 2) 1.3612 0.358534 4. B(N 4,C 1) 1.4824 0.398485 5. B(C 5,N 4) 1.4545 0.441578 6. B(O 6,C 1) 1.3532 0.640626 7. B(H 7,C 5) 1.1026 0.343767 8. B(H 8,C 5) 1.0986 0.348877 9. B(H 9,C 5) 1.0983 0.349256 10. B(H 10,C 0) 1.0973 0.350519 11. B(H 11,C 0) 1.0999 0.347260 12. B(H 12,N 4) 1.0251 0.409415 13. A(C 1,C 0,H 11) 109.6557 0.321673 14. A(C 1,C 0,S 2) 113.7186 0.371276 15. A(S 2,C 0,H 10) 110.0081 0.330387 16. A(C 1,C 0,H 10) 109.4956 0.322166 17. A(H 10,C 0,H 11) 107.5087 0.287969 18. A(S 2,C 0,H 11) 106.2347 0.329878 19. A(N 4,C 1,O 6) 135.3247 0.398378 20. A(C 0,C 1,N 4) 110.3774 0.364247 21. A(C 0,C 1,O 6) 114.2979 0.395473 22. A(C 0,S 2,H 3) 96.2650 0.355259 23. A(C 5,N 4,H 12) 113.3539 0.335622 24. A(C 1,N 4,H 12) 109.4602 0.329957 25. A(C 1,N 4,C 5) 118.3609 0.373390 26. A(N 4,C 5,H 7) 112.9091 0.328853 27. A(H 8,C 5,H 9) 108.6206 0.288016 28. A(H 7,C 5,H 9) 108.6005 0.287352 29. A(N 4,C 5,H 9) 108.7892 0.329714 30. A(H 7,C 5,H 8) 108.8564 0.287304 31. A(N 4,C 5,H 8) 108.9816 0.329655 32. D(N 4,C 1,C 0,H 11) 53.4552 0.010175 33. D(N 4,C 1,C 0,S 2) -65.3079 0.010175 34. D(O 6,C 1,C 0,H 10) -8.8196 0.010175 35. D(N 4,C 1,C 0,H 10) 171.1880 0.010175 36. D(O 6,C 1,C 0,H 11) -126.5524 0.010175 37. D(O 6,C 1,C 0,S 2) 114.6845 0.010175 38. D(H 3,S 2,C 0,C 1) -76.2781 0.003108 39. D(H 3,S 2,C 0,H 11) 163.0186 0.003108 40. D(H 3,S 2,C 0,H 10) 46.9465 0.003108 41. D(H 12,N 4,C 1,O 6) 109.5585 0.012545 42. D(H 12,N 4,C 1,C 0) -70.4513 0.012545 43. D(C 5,N 4,C 1,O 6) -22.3936 0.012545 44. D(C 5,N 4,C 1,C 0) 157.5966 0.012545 45. D(H 7,C 5,N 4,H 12) -71.3746 0.016628 46. D(H 7,C 5,N 4,C 1) 58.8256 0.016628 47. D(H 9,C 5,N 4,H 12) 49.2593 0.016628 48. D(H 9,C 5,N 4,C 1) 179.4595 0.016628 49. D(H 8,C 5,N 4,H 12) 167.5335 0.016628 50. D(H 8,C 5,N 4,C 1) -62.2663 0.016628 ----------------------------------------------------------------- Number of atoms .... 13 Number of degrees of freedom .... 50 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.141600 -0.176900 -0.212800 C 1.379100 -0.040800 -0.067100 S -1.011000 1.431800 -0.447800 H -0.935200 1.832700 0.850800 N 1.974700 0.468400 -1.325500 C 3.271100 1.124600 -1.260300 O 1.856800 -0.402500 1.146200 H 4.060000 0.476100 -0.844500 H 3.185200 2.024300 -0.635700 H 3.565300 1.428200 -2.274000 H -0.548100 -0.699000 0.662600 H -0.375400 -0.785100 -1.098900 H 1.923000 -0.258500 -2.046400 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.267585220563249 -0.334292553090669 -0.402133721298442 1 C 6.0000 0 12.011 2.606121311290798 -0.077100826263987 -0.126800623586116 2 S 16.0000 0 32.060 -1.910513121394385 2.705709878548448 -0.846219362769936 3 H 1.0000 0 1.008 -1.767271880443155 3.463301085637478 1.607778994740201 4 N 7.0000 0 14.007 3.731642196654295 0.885147721128714 -2.504831990512619 5 C 6.0000 0 12.011 6.181483156669807 2.125186010207840 -2.381621846580953 6 O 8.0000 0 15.999 3.508843485464980 -0.760614768903304 2.166004094700539 7 H 1.0000 0 1.008 7.672288103720281 0.899698612359908 -1.595873720096497 8 H 1.0000 0 1.008 6.019155681765971 3.825372612896790 -1.201298903333740 9 H 1.0000 0 1.008 6.737440585269439 2.698906864466331 -4.297237228536926 10 H 1.0000 0 1.008 -1.035758894002238 -1.320918567610955 1.252132536336221 11 H 1.0000 0 1.008 -0.709403190674038 -1.483623987741575 -2.076620048566063 12 H 1.0000 0 1.008 3.633943355530567 -0.488494205618644 -3.867135560456450 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.533715 0.000 0.000 S 1 2 0 1.843637 113.719 0.000 H 3 1 2 1.361186 96.265 283.722 N 2 1 3 1.482429 110.377 294.692 C 5 2 1 1.454477 118.361 157.597 O 2 1 3 1.353189 114.298 114.685 H 6 5 2 1.102636 112.909 58.826 H 6 5 2 1.098619 108.982 297.734 H 6 5 2 1.098323 108.789 179.460 H 1 2 3 1.097340 109.496 236.496 H 1 2 3 1.099883 109.656 118.763 H 5 2 1 1.025063 109.460 289.549 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.898300 0.000 0.000 S 1 2 0 3.483969 113.719 0.000 H 3 1 2 2.572270 96.265 283.722 N 2 1 3 2.801384 110.377 294.692 C 5 2 1 2.748563 118.361 157.597 O 2 1 3 2.557157 114.298 114.685 H 6 5 2 2.083679 112.909 58.826 H 6 5 2 2.076089 108.982 297.734 H 6 5 2 2.075530 108.789 179.460 H 1 2 3 2.073673 109.496 236.496 H 1 2 3 2.078478 109.656 118.763 H 5 2 1 1.937088 109.460 289.549 --------------------- BASIS SET INFORMATION --------------------- There are 5 groups of distinct atoms Group 1 Type C : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Group 2 Type S : 14s9p1d contracted to 5s4p1d pattern {73211/6111/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Group 5 Type O : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2S basis set group => 2 Atom 3H basis set group => 3 Atom 4N basis set group => 4 Atom 5C basis set group => 1 Atom 6O basis set group => 5 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type C : 9s3p3d1f contracted to 7s3p3d1f pattern {3111111/111/111/1} Group 2 Type S : 12s6p5d1f1g contracted to 5s3p2d1f1g pattern {81111/411/41/1/1} Group 3 Type H : 4s2p contracted to 3s2p pattern {211/11} Group 4 Type N : 9s3p3d1f contracted to 7s3p3d1f pattern {3111111/111/111/1} Group 5 Type O : 9s3p3d1f contracted to 7s3p3d1f pattern {3111111/111/111/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2S basis set group => 2 Atom 3H basis set group => 3 Atom 4N basis set group => 4 Atom 5C basis set group => 1 Atom 6O basis set group => 5 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 156 # of primitive gaussian functions ... 272 # of contracted shells ... 83 # of contracted basis functions ... 159 Highest angular momentum ... 2 Maximum contraction depth ... 7 Auxiliary gaussian basis set: # of primitive gaussian shells ... 147 # of primitive gaussian functions ... 341 # of contracted shells ... 117 # of contracted aux-basis functions ... 293 Highest angular momentum ... 4 Maximum contraction depth ... 8 Ratio of auxiliary to basis functions ... 1.84 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.001 sec) 3205 of 3486 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.002 sec) Storage of shell pair data ... done ( 0.002 sec) Shell pair data done in ( 0.005 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.521 sec ( 0.009 min) One electron matrix time ... 0.055 sec ( 0.001 min) = 10.5% Schwartz matrix evaluation time ... 0.385 sec ( 0.006 min) = 73.9% Two index repulsion integral time ... 0.024 sec ( 0.000 min) = 4.6% Cholesky decomposition of V ... 0.007 sec ( 0.000 min) = 1.3% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 Correlation Functional Correlation .... PBE 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 auxiliary basis functions .... 293 General Settings: Integral files IntName .... a2mNm Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 56 Basis Dimension Dim .... 159 Nuclear Repulsion ENuc .... 283.4640954049 Eh Convergence Acceleration: 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 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... 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 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny 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 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.063e-04 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.025 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14891 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14891 Total number of batches ... 239 Average number of points per batch ... 62 Average number of grid points per atom ... 1145 Average number of shells per batch ... 66.71 (80.37%) Average number of basis functions per batch ... 134.26 (84.44%) Average number of large shells per batch ... 56.42 (84.57%) Average number of large basis fcns per batch ... 113.65 (84.65%) Maximum spatial batch extension ... 3.86, 3.02, 2.38 au Average spatial batch extension ... 0.20, 0.21, 0.20 au Time for grid setup = 0.107 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.0 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 55.990941170 EX = -56.879964955 EC = -1.922599498 EX+EC = -58.802564453 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.4 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.0819493448 0.000000000000 0.07298802 0.00153913 0.2868845 0.7000 1 -646.1903325695 -0.108383224675 0.04119970 0.00085059 0.0764811 0.7000 ***Turning on DIIS*** 2 -646.2144620797 -0.024129510221 0.03043454 0.00097653 0.0417204 0.0000 3 -646.2732503523 -0.058788272663 0.03327533 0.00060710 0.0577001 0.0000 4 -646.2829290619 -0.009678709596 0.00570134 0.00018808 0.0421403 0.0000 5 -646.2862843728 -0.003355310844 0.00246571 0.00007350 0.0075676 0.0000 6 -646.2864661027 -0.000181729868 0.00077716 0.00002625 0.0022702 0.0000 7 -646.2864803707 -0.000014268058 0.00051166 0.00001860 0.0003838 0.0000 8 -646.2864811294 -0.000000758695 0.00011708 0.00000523 0.0004548 0.0000 9 -646.2864820435 -0.000000914095 0.00006115 0.00000225 0.0002063 0.0000 10 -646.2864821344 -0.000000090919 0.00002154 0.00000095 0.0001052 0.0000 11 -646.2864821706 -0.000000036139 0.00001955 0.00000041 0.0000213 0.0000 12 -646.2864821710 -0.000000000475 0.00000753 0.00000019 0.0000114 0.0000 13 -646.2864821723 -0.000000001262 0.00000354 0.00000008 0.0000088 0.0000 14 -646.2864821736 -0.000000001271 0.00000098 0.00000003 0.0000049 0.0000 ***DIIS convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57634 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57634 Total number of batches ... 908 Average number of points per batch ... 63 Average number of grid points per atom ... 4433 Average number of shells per batch ... 64.05 (77.17%) Average number of basis functions per batch ... 129.51 (81.45%) Average number of large shells per batch ... 53.47 (83.48%) Average number of large basis fcns per batch ... 107.82 (83.25%) Maximum spatial batch extension ... 13.12, 14.52, 13.92 au Average spatial batch extension ... 0.18, 0.20, 0.17 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000010693 Integrated number of electrons ... 56.000042915 Previous integrated no of electrons ... 55.996918456 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -646.28649287 Eh -17586.34954 eV Components: Nuclear Repulsion : 283.46409540 Eh 7713.45018 eV Electronic Energy : -929.75058827 Eh -25299.79972 eV One Electron Energy: -1449.50368837 Eh -39443.00060 eV Two Electron Energy: 519.75310009 Eh 14143.20088 eV Virial components: Potential Energy : -1289.92743875 Eh -35100.71009 eV Kinetic Energy : 643.64094588 Eh 17514.36055 eV Virial Ratio : 2.00411028 DFT components: N(Alpha) : 28.000021457657 electrons N(Beta) : 28.000021457657 electrons N(Total) : 56.000042915314 electrons E(X) : -57.499178273638 Eh E(C) : -1.928133576238 Eh E(XC) : -59.427311849876 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.6911e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.5628e-07 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0007e-08 Tolerance : 5.0000e-09 Last DIIS Error ... 7.3068e-07 Tolerance : 5.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -88.090440 -2397.0627 1 1.0000 -18.750956 -510.2395 2 1.0000 -14.026626 -381.6839 3 1.0000 -10.013452 -272.4799 4 1.0000 -9.933572 -270.3062 5 1.0000 -9.918724 -269.9022 6 1.0000 -7.686071 -209.1486 7 1.0000 -5.708768 -155.3435 8 1.0000 -5.705637 -155.2583 9 1.0000 -5.699505 -155.0914 10 1.0000 -0.908605 -24.7244 11 1.0000 -0.843172 -22.9439 12 1.0000 -0.728131 -19.8135 13 1.0000 -0.646258 -17.5856 14 1.0000 -0.599850 -16.3227 15 1.0000 -0.528335 -14.3767 16 1.0000 -0.455257 -12.3882 17 1.0000 -0.436750 -11.8846 18 1.0000 -0.411308 -11.1923 19 1.0000 -0.386560 -10.5188 20 1.0000 -0.377819 -10.2810 21 1.0000 -0.363397 -9.8885 22 1.0000 -0.352141 -9.5822 23 1.0000 -0.316453 -8.6111 24 1.0000 -0.297552 -8.0968 25 1.0000 -0.233678 -6.3587 26 1.0000 -0.228018 -6.2047 27 1.0000 -0.204946 -5.5769 28 0.0000 -0.092055 -2.5050 29 0.0000 -0.023341 -0.6351 30 0.0000 -0.000881 -0.0240 31 0.0000 0.020800 0.5660 32 0.0000 0.036505 0.9933 33 0.0000 0.063880 1.7383 34 0.0000 0.066895 1.8203 35 0.0000 0.079043 2.1509 36 0.0000 0.095634 2.6023 37 0.0000 0.104915 2.8549 38 0.0000 0.119444 3.2502 39 0.0000 0.128193 3.4883 40 0.0000 0.164963 4.4889 41 0.0000 0.186556 5.0764 42 0.0000 0.196857 5.3567 43 0.0000 0.207399 5.6436 44 0.0000 0.209729 5.7070 45 0.0000 0.234695 6.3864 46 0.0000 0.241593 6.5741 47 0.0000 0.258766 7.0414 48 0.0000 0.272542 7.4163 49 0.0000 0.286629 7.7996 50 0.0000 0.294175 8.0049 51 0.0000 0.317824 8.6484 52 0.0000 0.340232 9.2582 53 0.0000 0.355680 9.6785 54 0.0000 0.368575 10.0294 55 0.0000 0.374461 10.1896 56 0.0000 0.379232 10.3194 57 0.0000 0.400455 10.8969 58 0.0000 0.422210 11.4889 59 0.0000 0.425264 11.5720 60 0.0000 0.430931 11.7262 61 0.0000 0.435415 11.8482 62 0.0000 0.464841 12.6490 63 0.0000 0.482993 13.1429 64 0.0000 0.487528 13.2663 65 0.0000 0.505646 13.7593 66 0.0000 0.544356 14.8127 67 0.0000 0.566075 15.4037 68 0.0000 0.595429 16.2024 69 0.0000 0.629023 17.1166 70 0.0000 0.645096 17.5539 71 0.0000 0.700933 19.0734 72 0.0000 0.715706 19.4753 73 0.0000 0.747123 20.3303 74 0.0000 0.834740 22.7144 75 0.0000 0.843898 22.9636 76 0.0000 0.923805 25.1380 77 0.0000 1.119032 30.4504 78 0.0000 1.149866 31.2894 79 0.0000 1.158487 31.5240 80 0.0000 1.168451 31.7952 81 0.0000 1.213861 33.0308 82 0.0000 1.231088 33.4996 83 0.0000 1.260166 34.2909 84 0.0000 1.271164 34.5901 85 0.0000 1.289281 35.0831 86 0.0000 1.303723 35.4761 87 0.0000 1.340445 36.4754 88 0.0000 1.365704 37.1627 89 0.0000 1.404979 38.2314 90 0.0000 1.440387 39.1949 91 0.0000 1.448694 39.4210 92 0.0000 1.479605 40.2621 93 0.0000 1.486190 40.4413 94 0.0000 1.501263 40.8514 95 0.0000 1.526683 41.5432 96 0.0000 1.576802 42.9070 97 0.0000 1.583637 43.0930 98 0.0000 1.608273 43.7633 99 0.0000 1.687187 45.9107 100 0.0000 1.690201 45.9927 101 0.0000 1.707331 46.4588 102 0.0000 1.714235 46.6467 103 0.0000 1.717856 46.7452 104 0.0000 1.744783 47.4780 105 0.0000 1.759532 47.8793 106 0.0000 1.795702 48.8635 107 0.0000 1.856237 50.5108 108 0.0000 1.869738 50.8782 109 0.0000 1.901959 51.7549 110 0.0000 1.933057 52.6011 111 0.0000 1.942044 52.8457 112 0.0000 1.949434 53.0468 113 0.0000 2.039828 55.5065 114 0.0000 2.059094 56.0308 115 0.0000 2.078407 56.5563 116 0.0000 2.125375 57.8344 117 0.0000 2.153854 58.6094 118 0.0000 2.176511 59.2259 119 0.0000 2.213170 60.2234 120 0.0000 2.222538 60.4783 121 0.0000 2.237325 60.8807 122 0.0000 2.322825 63.2073 123 0.0000 2.341482 63.7150 124 0.0000 2.389610 65.0246 125 0.0000 2.432921 66.2032 126 0.0000 2.468675 67.1761 127 0.0000 2.485029 67.6211 128 0.0000 2.509379 68.2837 129 0.0000 2.531239 68.8785 130 0.0000 2.547885 69.3315 131 0.0000 2.571177 69.9653 132 0.0000 2.579143 70.1820 133 0.0000 2.593831 70.5817 134 0.0000 2.609877 71.0184 135 0.0000 2.624311 71.4111 136 0.0000 2.659948 72.3809 137 0.0000 2.686479 73.1028 138 0.0000 2.752433 74.8975 139 0.0000 2.795061 76.0575 140 0.0000 2.877435 78.2990 141 0.0000 2.942202 80.0614 142 0.0000 2.957222 80.4701 143 0.0000 3.014513 82.0291 144 0.0000 3.081451 83.8505 145 0.0000 3.158578 85.9493 146 0.0000 3.205425 87.2240 147 0.0000 3.224430 87.7412 148 0.0000 3.241683 88.2107 149 0.0000 3.267421 88.9110 150 0.0000 3.571908 97.1966 151 0.0000 3.679695 100.1296 152 0.0000 3.937517 107.1453 153 0.0000 18.402189 500.7490 154 0.0000 21.439495 583.3983 155 0.0000 21.669341 589.6528 156 0.0000 21.688483 590.1736 157 0.0000 31.454606 855.9234 158 0.0000 43.122879 1173.4332 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -88.090440 -2397.0627 1 1.0000 -18.750956 -510.2395 2 1.0000 -14.026626 -381.6839 3 1.0000 -10.013452 -272.4799 4 1.0000 -9.933572 -270.3062 5 1.0000 -9.918724 -269.9022 6 1.0000 -7.686071 -209.1486 7 1.0000 -5.708768 -155.3435 8 1.0000 -5.705637 -155.2583 9 1.0000 -5.699505 -155.0914 10 1.0000 -0.908605 -24.7244 11 1.0000 -0.843172 -22.9439 12 1.0000 -0.728131 -19.8135 13 1.0000 -0.646258 -17.5856 14 1.0000 -0.599850 -16.3227 15 1.0000 -0.528335 -14.3767 16 1.0000 -0.455257 -12.3882 17 1.0000 -0.436750 -11.8846 18 1.0000 -0.411308 -11.1923 19 1.0000 -0.386560 -10.5188 20 1.0000 -0.377819 -10.2810 21 1.0000 -0.363397 -9.8885 22 1.0000 -0.352141 -9.5822 23 1.0000 -0.316453 -8.6111 24 1.0000 -0.297552 -8.0968 25 1.0000 -0.233678 -6.3587 26 1.0000 -0.228018 -6.2047 27 1.0000 -0.204946 -5.5769 28 0.0000 -0.092055 -2.5050 29 0.0000 -0.023341 -0.6351 30 0.0000 -0.000881 -0.0240 31 0.0000 0.020800 0.5660 32 0.0000 0.036505 0.9933 33 0.0000 0.063880 1.7383 34 0.0000 0.066895 1.8203 35 0.0000 0.079043 2.1509 36 0.0000 0.095634 2.6023 37 0.0000 0.104915 2.8549 38 0.0000 0.119444 3.2502 39 0.0000 0.128193 3.4883 40 0.0000 0.164963 4.4889 41 0.0000 0.186556 5.0764 42 0.0000 0.196857 5.3567 43 0.0000 0.207399 5.6436 44 0.0000 0.209729 5.7070 45 0.0000 0.234695 6.3864 46 0.0000 0.241593 6.5741 47 0.0000 0.258766 7.0414 48 0.0000 0.272542 7.4163 49 0.0000 0.286629 7.7996 50 0.0000 0.294175 8.0049 51 0.0000 0.317824 8.6484 52 0.0000 0.340232 9.2582 53 0.0000 0.355680 9.6785 54 0.0000 0.368575 10.0294 55 0.0000 0.374461 10.1896 56 0.0000 0.379232 10.3194 57 0.0000 0.400455 10.8969 58 0.0000 0.422210 11.4889 59 0.0000 0.425264 11.5720 60 0.0000 0.430931 11.7262 61 0.0000 0.435415 11.8482 62 0.0000 0.464841 12.6490 63 0.0000 0.482993 13.1429 64 0.0000 0.487528 13.2663 65 0.0000 0.505646 13.7593 66 0.0000 0.544356 14.8127 67 0.0000 0.566075 15.4037 68 0.0000 0.595429 16.2024 69 0.0000 0.629023 17.1166 70 0.0000 0.645096 17.5539 71 0.0000 0.700933 19.0734 72 0.0000 0.715706 19.4753 73 0.0000 0.747123 20.3303 74 0.0000 0.834740 22.7144 75 0.0000 0.843898 22.9636 76 0.0000 0.923805 25.1380 77 0.0000 1.119032 30.4504 78 0.0000 1.149866 31.2894 79 0.0000 1.158487 31.5240 80 0.0000 1.168451 31.7952 81 0.0000 1.213861 33.0308 82 0.0000 1.231088 33.4996 83 0.0000 1.260166 34.2909 84 0.0000 1.271164 34.5901 85 0.0000 1.289281 35.0831 86 0.0000 1.303723 35.4761 87 0.0000 1.340445 36.4754 88 0.0000 1.365704 37.1627 89 0.0000 1.404979 38.2314 90 0.0000 1.440387 39.1949 91 0.0000 1.448694 39.4210 92 0.0000 1.479605 40.2621 93 0.0000 1.486190 40.4413 94 0.0000 1.501263 40.8514 95 0.0000 1.526683 41.5432 96 0.0000 1.576802 42.9070 97 0.0000 1.583637 43.0930 98 0.0000 1.608273 43.7633 99 0.0000 1.687187 45.9107 100 0.0000 1.690201 45.9927 101 0.0000 1.707331 46.4588 102 0.0000 1.714235 46.6467 103 0.0000 1.717856 46.7452 104 0.0000 1.744783 47.4780 105 0.0000 1.759532 47.8793 106 0.0000 1.795702 48.8635 107 0.0000 1.856237 50.5108 108 0.0000 1.869738 50.8782 109 0.0000 1.901959 51.7549 110 0.0000 1.933057 52.6011 111 0.0000 1.942044 52.8457 112 0.0000 1.949434 53.0468 113 0.0000 2.039828 55.5065 114 0.0000 2.059094 56.0308 115 0.0000 2.078407 56.5563 116 0.0000 2.125375 57.8344 117 0.0000 2.153854 58.6094 118 0.0000 2.176511 59.2259 119 0.0000 2.213170 60.2234 120 0.0000 2.222538 60.4783 121 0.0000 2.237325 60.8807 122 0.0000 2.322825 63.2073 123 0.0000 2.341482 63.7150 124 0.0000 2.389610 65.0246 125 0.0000 2.432921 66.2032 126 0.0000 2.468675 67.1761 127 0.0000 2.485029 67.6211 128 0.0000 2.509379 68.2837 129 0.0000 2.531239 68.8785 130 0.0000 2.547885 69.3315 131 0.0000 2.571177 69.9653 132 0.0000 2.579143 70.1820 133 0.0000 2.593831 70.5817 134 0.0000 2.609877 71.0184 135 0.0000 2.624311 71.4111 136 0.0000 2.659948 72.3809 137 0.0000 2.686479 73.1028 138 0.0000 2.752433 74.8975 139 0.0000 2.795061 76.0575 140 0.0000 2.877435 78.2990 141 0.0000 2.942202 80.0614 142 0.0000 2.957222 80.4701 143 0.0000 3.014513 82.0291 144 0.0000 3.081451 83.8505 145 0.0000 3.158578 85.9493 146 0.0000 3.205425 87.2240 147 0.0000 3.224430 87.7412 148 0.0000 3.241683 88.2107 149 0.0000 3.267421 88.9110 150 0.0000 3.571908 97.1966 151 0.0000 3.679695 100.1296 152 0.0000 3.937517 107.1453 153 0.0000 18.402189 500.7490 154 0.0000 21.439495 583.3983 155 0.0000 21.669341 589.6528 156 0.0000 21.688483 590.1736 157 0.0000 31.454606 855.9234 158 0.0000 43.122879 1173.4332 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.333237 0.000000 1 C : 0.090102 0.000000 2 S : -0.086860 0.000000 3 H : 0.101655 0.000000 4 N : -0.216419 0.000000 5 C : -0.277723 0.000000 6 O : -0.270123 0.000000 7 H : 0.137908 0.000000 8 H : 0.149196 0.000000 9 H : 0.130541 0.000000 10 H : 0.191549 0.000000 11 H : 0.144092 0.000000 12 H : 0.239318 0.000000 Sum of atomic charges : 0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.203665 s : 3.203665 pz : 1.208782 p : 3.095624 px : 0.944863 py : 0.941980 dz2 : 0.005828 d : 0.033948 dxz : 0.004588 dyz : 0.007329 dx2y2 : 0.009653 dxy : 0.006549 1 C s : 3.212129 s : 3.212129 pz : 0.813593 p : 2.617595 px : 0.955319 py : 0.848684 dz2 : 0.023373 d : 0.080173 dxz : 0.022957 dyz : 0.017535 dx2y2 : 0.010093 dxy : 0.006215 2 S s : 5.864481 s : 5.864481 pz : 3.224983 p : 10.158024 px : 3.730900 py : 3.202141 dz2 : 0.025417 d : 0.064355 dxz : 0.003333 dyz : 0.013873 dx2y2 : 0.008516 dxy : 0.013216 3 H s : 0.872253 s : 0.872253 pz : 0.012803 p : 0.026093 px : 0.007673 py : 0.005616 4 N s : 3.385715 s : 3.385715 pz : 1.127892 p : 3.807146 px : 1.301959 py : 1.377295 dz2 : 0.004025 d : 0.023558 dxz : 0.003789 dyz : 0.007037 dx2y2 : 0.005780 dxy : 0.002928 5 C s : 3.251645 s : 3.251645 pz : 1.083049 p : 2.987510 px : 0.864476 py : 1.039985 dz2 : 0.006646 d : 0.038569 dxz : 0.005245 dyz : 0.006090 dx2y2 : 0.009727 dxy : 0.010860 6 O s : 3.865345 s : 3.865345 pz : 1.288072 p : 4.391946 px : 1.749274 py : 1.354599 dz2 : 0.004848 d : 0.012832 dxz : 0.003243 dyz : 0.003410 dx2y2 : 0.000602 dxy : 0.000729 7 H s : 0.841989 s : 0.841989 pz : 0.005598 p : 0.020103 px : 0.007738 py : 0.006767 8 H s : 0.830181 s : 0.830181 pz : 0.007251 p : 0.020624 px : 0.003465 py : 0.009907 9 H s : 0.848656 s : 0.848656 pz : 0.011266 p : 0.020803 px : 0.004512 py : 0.005024 10 H s : 0.788864 s : 0.788864 pz : 0.009584 p : 0.019587 px : 0.004480 py : 0.005523 11 H s : 0.835260 s : 0.835260 pz : 0.009234 p : 0.020648 px : 0.004790 py : 0.006624 12 H s : 0.721746 s : 0.721746 pz : 0.013640 p : 0.038936 px : 0.009250 py : 0.016045 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 2 S s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.314049 0.000000 1 C : 0.101006 0.000000 2 S : 0.219613 0.000000 3 H : -0.000228 0.000000 4 N : -0.166579 0.000000 5 C : -0.095143 0.000000 6 O : -0.277463 0.000000 7 H : 0.066972 0.000000 8 H : 0.081617 0.000000 9 H : 0.073350 0.000000 10 H : 0.085490 0.000000 11 H : 0.083931 0.000000 12 H : 0.141484 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.966355 s : 2.966355 pz : 1.144604 p : 3.278318 px : 1.067480 py : 1.066234 dz2 : 0.012495 d : 0.069376 dxz : 0.008246 dyz : 0.013254 dx2y2 : 0.021337 dxy : 0.014043 1 C s : 2.925804 s : 2.925804 pz : 0.948426 p : 2.811236 px : 1.032568 py : 0.830242 dz2 : 0.051038 d : 0.161954 dxz : 0.046333 dyz : 0.033330 dx2y2 : 0.020641 dxy : 0.010612 2 S s : 5.502082 s : 5.502082 pz : 3.276970 p : 10.207435 px : 3.701579 py : 3.228886 dz2 : 0.026890 d : 0.070870 dxz : 0.003147 dyz : 0.015271 dx2y2 : 0.009727 dxy : 0.015834 3 H s : 0.925930 s : 0.925930 pz : 0.044670 p : 0.074298 px : 0.017114 py : 0.012514 4 N s : 3.163185 s : 3.163185 pz : 1.208884 p : 3.961282 px : 1.367126 py : 1.385271 dz2 : 0.007911 d : 0.042113 dxz : 0.007777 dyz : 0.011822 dx2y2 : 0.008800 dxy : 0.005803 5 C s : 2.881589 s : 2.881589 pz : 1.110953 p : 3.135525 px : 0.955309 py : 1.069263 dz2 : 0.013719 d : 0.078028 dxz : 0.010242 dyz : 0.011310 dx2y2 : 0.020026 dxy : 0.022732 6 O s : 3.663155 s : 3.663155 pz : 1.428395 p : 4.594780 px : 1.786809 py : 1.379576 dz2 : 0.007909 d : 0.019528 dxz : 0.005288 dyz : 0.004643 dx2y2 : 0.000747 dxy : 0.000941 7 H s : 0.874218 s : 0.874218 pz : 0.015307 p : 0.058810 px : 0.024147 py : 0.019356 8 H s : 0.861389 s : 0.861389 pz : 0.019718 p : 0.056994 px : 0.008488 py : 0.028787 9 H s : 0.869169 s : 0.869169 pz : 0.032932 p : 0.057481 px : 0.011116 py : 0.013433 10 H s : 0.852368 s : 0.852368 pz : 0.030306 p : 0.062142 px : 0.013116 py : 0.018720 11 H s : 0.854105 s : 0.854105 pz : 0.028932 p : 0.061964 px : 0.012960 py : 0.020072 12 H s : 0.747477 s : 0.747477 pz : 0.040852 p : 0.111039 px : 0.023205 py : 0.046981 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 2 S s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * 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 C 6.3332 6.0000 -0.3332 3.7366 3.7366 -0.0000 1 C 5.9099 6.0000 0.0901 3.9697 3.9697 -0.0000 2 S 16.0869 16.0000 -0.0869 2.0456 2.0456 -0.0000 3 H 0.8983 1.0000 0.1017 0.9833 0.9833 -0.0000 4 N 7.2164 7.0000 -0.2164 2.9087 2.9087 0.0000 5 C 6.2777 6.0000 -0.2777 3.8285 3.8285 0.0000 6 O 8.2701 8.0000 -0.2701 2.1109 2.1109 -0.0000 7 H 0.8621 1.0000 0.1379 0.9555 0.9555 0.0000 8 H 0.8508 1.0000 0.1492 0.9585 0.9585 0.0000 9 H 0.8695 1.0000 0.1305 0.9530 0.9530 0.0000 10 H 0.8085 1.0000 0.1915 0.9701 0.9701 -0.0000 11 H 0.8559 1.0000 0.1441 0.9651 0.9651 -0.0000 12 H 0.7607 1.0000 0.2393 0.9469 0.9469 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 0.8968 B( 0-C , 2-S ) : 1.0065 B( 0-C , 10-H ) : 0.9540 B( 0-C , 11-H ) : 0.9372 B( 1-C , 4-N ) : 1.0552 B( 1-C , 6-O ) : 2.0079 B( 2-S , 3-H ) : 0.9668 B( 4-N , 5-C ) : 0.9255 B( 4-N , 12-H ) : 0.9027 B( 5-C , 7-H ) : 0.9604 B( 5-C , 8-H ) : 0.9703 B( 5-C , 9-H ) : 0.9595 ------------------ HIRSHFELD ANALYSIS ------------------ Total integrated alpha density = 27.998459228 Total integrated beta density = 27.998459228 ATOM CHARGE SPIN VOLUME 0 C -5.206069 0.000000 2.886812 1 C -5.552545 0.000000 2.170389 2 S -15.260641 0.000000 3.920400 3 H -0.851385 0.000000 0.831204 4 N -6.436702 0.000000 1.644046 5 C -5.671180 0.000000 0.951896 6 O -7.604934 0.000000 1.692860 7 H -0.916535 0.000000 0.469489 8 H -0.892842 0.000000 0.486478 9 H -0.889823 0.000000 0.298014 10 H -0.834219 0.000000 0.541428 11 H -0.888810 0.000000 0.529159 12 H -0.932957 0.000000 0.438208 TOTAL -51.938642 0.000000 16.860382 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 8 sec Total time .... 8.396 sec Sum of individual times .... 8.652 sec (103.0%) Fock matrix formation .... 6.504 sec ( 77.5%) Coulomb formation .... 4.394 sec ( 67.6% of F) Split-RI-J .... 3.881 sec ( 59.7% of F) XC integration .... 2.048 sec ( 31.5% of F) Basis function eval. .... 0.322 sec ( 15.7% of XC) Density eval. .... 0.618 sec ( 30.2% of XC) XC-Functional eval. .... 0.089 sec ( 4.4% of XC) XC-Potential eval. .... 0.709 sec ( 34.6% of XC) Diagonalization .... 0.611 sec ( 7.3%) Density matrix formation .... 0.040 sec ( 0.5%) Population analysis .... 0.168 sec ( 2.0%) Initial guess .... 0.422 sec ( 5.0%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.215 sec ( 2.6%) Grid generation .... 0.692 sec ( 8.2%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.286492869500 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.009040051 0.005058870 -0.000361374 2 C : -0.012891794 0.030168463 -0.065649628 3 S : 0.000722235 -0.000226514 0.000213876 4 H : -0.000645238 0.000934174 -0.000123497 5 N : 0.004404982 0.017297087 -0.051362198 6 C : -0.007323247 0.004111317 -0.002323416 7 O : 0.019940142 -0.048434070 0.117086391 8 H : -0.001787651 -0.001405239 -0.000902010 9 H : -0.000487563 0.000784355 0.000758461 10 H : 0.000890762 -0.000771197 -0.000455385 11 H : -0.001835195 -0.001174273 0.000776510 12 H : 0.001937991 -0.002115208 0.003003826 13 H : 0.006114627 -0.004227766 -0.000661557 Norm of the cartesian gradient ... 0.158329334 RMS gradient ... 0.025352984 MAX gradient ... 0.117086391 ------- TIMINGS ------- Total SCF gradient time ... 3.238 sec One electron gradient .... 0.047 sec ( 1.5%) Prescreening matrices .... 0.050 sec ( 1.5%) RI-J Coulomb gradient .... 0.405 sec ( 12.5%) XC gradient .... 2.179 sec ( 67.3%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.286492869 Eh Current gradient norm .... 0.158329334 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (Almloef) done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.944462601 Lowest eigenvalues of augmented Hessian: -0.039740753 0.003109021 0.010266742 0.011451701 0.015092587 Length of the computed step .... 0.347942758 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.039741 iter: 1 x= -0.052883 g= 2.363654 f(x)= 0.031064 iter: 2 x= -0.058969 g= 1.307440 f(x)= 0.007957 iter: 3 x= -0.059771 g= 1.046774 f(x)= 0.000839 iter: 4 x= -0.059782 g= 1.018595 f(x)= 0.000011 iter: 5 x= -0.059782 g= 1.018211 f(x)= 0.000000 iter: 6 x= -0.059782 g= 1.018211 f(x)= 0.000000 The output lambda is .... -0.059782 (6 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0870809762 RMS(Int)= 0.0419672428 Iter 1: RMS(Cart)= 0.0040122611 RMS(Int)= 0.0027299717 Iter 2: RMS(Cart)= 0.0002980893 RMS(Int)= 0.0002533230 Iter 3: RMS(Cart)= 0.0000336390 RMS(Int)= 0.0000236365 Iter 4: RMS(Cart)= 0.0000033271 RMS(Int)= 0.0000028163 Iter 5: RMS(Cart)= 0.0000002727 RMS(Int)= 0.0000001873 Iter 6: RMS(Cart)= 0.0000000356 RMS(Int)= 0.0000000278 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- RMS gradient 0.02087900 0.00010000 NO MAX gradient 0.12496759 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.17842106 0.00400000 NO .................................................... Max(Bonds) 0.0944 Max(Angles) 5.68 Max(Dihed) 5.25 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5337 0.008232 -0.0102 1.5235 2. B(S 2,C 0) 1.8436 0.000561 -0.0008 1.8429 3. B(H 3,S 2) 1.3612 0.000121 -0.0002 1.3610 4. B(N 4,C 1) 1.4824 0.052799 -0.0610 1.4215 5. B(C 5,N 4) 1.4545 -0.006661 0.0070 1.4615 6. B(O 6,C 1) 1.3532 0.124968 -0.0944 1.2588 7. B(H 7,C 5) 1.1026 -0.000796 0.0010 1.1037 8. B(H 8,C 5) 1.0986 0.001116 -0.0014 1.0972 9. B(H 9,C 5) 1.0983 0.000446 -0.0006 1.0977 10. B(H 10,C 0) 1.0973 0.001859 -0.0024 1.0949 11. B(H 11,C 0) 1.0999 -0.001660 0.0022 1.1020 12. B(H 12,N 4) 1.0251 0.003153 -0.0036 1.0215 13. A(C 1,C 0,H 11) 109.66 -0.002472 0.49 110.14 14. A(C 1,C 0,S 2) 113.72 0.000149 -0.11 113.61 15. A(S 2,C 0,H 10) 110.01 -0.000033 -0.12 109.88 16. A(C 1,C 0,H 10) 109.50 0.001504 -0.29 109.21 17. A(H 10,C 0,H 11) 107.51 -0.001188 0.38 107.89 18. A(S 2,C 0,H 11) 106.23 0.001910 -0.31 105.92 19. A(N 4,C 1,O 6) 135.32 0.044880 -5.68 129.64 20. A(C 0,C 1,N 4) 110.38 -0.020108 2.64 113.02 21. A(C 0,C 1,O 6) 114.30 -0.024772 3.05 117.34 22. A(C 0,S 2,H 3) 96.26 0.002890 -0.40 95.87 23. A(C 5,N 4,H 12) 113.35 -0.002273 0.29 113.64 24. A(C 1,N 4,H 12) 109.46 -0.001377 0.12 109.58 25. A(C 1,N 4,C 5) 118.36 0.005048 -0.71 117.65 26. A(N 4,C 5,H 7) 112.91 -0.003499 0.57 113.48 27. A(H 8,C 5,H 9) 108.62 0.000578 -0.21 108.41 28. A(H 7,C 5,H 9) 108.60 0.000210 0.08 108.68 29. A(N 4,C 5,H 9) 108.79 0.001012 -0.14 108.65 30. A(H 7,C 5,H 8) 108.86 0.001579 -0.24 108.61 31. A(N 4,C 5,H 8) 108.98 0.000245 -0.08 108.90 32. D(N 4,C 1,C 0,H 11) 53.46 0.001684 -0.86 52.60 33. D(N 4,C 1,C 0,S 2) -65.31 0.000884 -0.73 -66.04 34. D(O 6,C 1,C 0,H 10) -8.82 0.000809 -1.18 -10.00 35. D(N 4,C 1,C 0,H 10) 171.19 -0.000324 -0.28 170.91 36. D(O 6,C 1,C 0,H 11) -126.55 0.002817 -1.77 -128.32 37. D(O 6,C 1,C 0,S 2) 114.68 0.002018 -1.64 113.04 38. D(H 3,S 2,C 0,C 1) -76.28 -0.001357 0.40 -75.88 39. D(H 3,S 2,C 0,H 11) 163.02 0.000327 0.06 163.08 40. D(H 3,S 2,C 0,H 10) 46.95 0.000695 -0.15 46.79 41. D(H 12,N 4,C 1,O 6) 109.56 -0.006516 5.12 114.68 42. D(H 12,N 4,C 1,C 0) -70.45 -0.005056 3.94 -66.51 43. D(C 5,N 4,C 1,O 6) -22.39 -0.006544 5.25 -17.15 44. D(C 5,N 4,C 1,C 0) 157.60 -0.005084 4.07 161.67 45. D(H 7,C 5,N 4,H 12) -71.37 0.000026 0.04 -71.33 46. D(H 7,C 5,N 4,C 1) 58.83 0.000642 -0.19 58.63 47. D(H 9,C 5,N 4,H 12) 49.26 -0.001267 0.41 49.67 48. D(H 9,C 5,N 4,C 1) 179.46 -0.000651 0.18 179.64 49. D(H 8,C 5,N 4,H 12) 167.53 0.000148 0.03 167.56 50. D(H 8,C 5,N 4,C 1) -62.27 0.000764 -0.21 -62.47 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.138593 -0.182360 -0.213788 C 1.369379 0.008435 -0.109846 S -1.068083 1.392790 -0.439738 H -0.959884 1.804806 0.852912 N 1.952883 0.489860 -1.313300 C 3.281713 1.092448 -1.229016 O 1.910332 -0.253221 0.996235 H 4.048038 0.411941 -0.819425 H 3.228049 1.983716 -0.591402 H 3.590141 1.404239 -2.235349 H -0.498379 -0.702081 0.680273 H -0.382828 -0.805804 -1.089095 H 1.871132 -0.221470 -2.041861 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.261902099648327 -0.344610333042228 -0.404001516787303 1 C 6.0000 0 12.011 2.587750704622608 0.015940550453273 -0.207578167901044 2 S 16.0000 0 32.060 -2.018384794936111 2.631991868144726 -0.830985261250172 3 H 1.0000 0 1.008 -1.813918599241911 3.410589598990366 1.611770907050478 4 N 7.0000 0 14.007 3.690414502043909 0.925700430210879 -2.481776561143342 5 C 6.0000 0 12.011 6.201538721770184 2.064427631632663 -2.322503721645386 6 O 8.0000 0 15.999 3.610004697855817 -0.478518229857803 1.882611342191340 7 H 1.0000 0 1.008 7.649683974384801 0.778455995543277 -1.548489573229015 8 H 1.0000 0 1.008 6.100129059081728 3.748680596121947 -1.117588454248986 9 H 1.0000 0 1.008 6.784383714819898 2.653626589729642 -4.224197145906738 10 H 1.0000 0 1.008 -0.941800209200510 -1.326739899137585 1.285528798846609 11 H 1.0000 0 1.008 -0.723440431536040 -1.522748477072394 -2.058090632876931 12 H 1.0000 0 1.008 3.535926329273027 -0.418518445700388 -3.858557393060291 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.523543 0.000 0.000 S 1 2 0 1.842852 113.612 0.000 H 3 1 2 1.361033 95.866 284.118 N 2 1 3 1.421460 113.014 293.986 C 5 2 1 1.461508 117.649 161.699 O 2 1 3 1.258773 117.340 113.013 H 6 5 2 1.103680 113.484 58.631 H 6 5 2 1.097174 108.903 297.527 H 6 5 2 1.097746 108.645 179.635 H 1 2 3 1.094943 109.206 236.954 H 1 2 3 1.102041 110.145 118.641 H 5 2 1 1.021506 109.581 293.523 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.879080 0.000 0.000 S 1 2 0 3.482486 113.612 0.000 H 3 1 2 2.571980 95.866 284.118 N 2 1 3 2.686170 113.014 293.986 C 5 2 1 2.761849 117.649 161.699 O 2 1 3 2.378736 117.340 113.013 H 6 5 2 2.085652 113.484 58.631 H 6 5 2 2.073358 108.903 297.527 H 6 5 2 2.074440 108.645 179.635 H 1 2 3 2.069143 109.206 236.954 H 1 2 3 2.082556 110.145 118.641 H 5 2 1 1.930367 109.581 293.523 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.321e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.007 sec Total time needed ... 0.029 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14883 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14883 Total number of batches ... 239 Average number of points per batch ... 62 Average number of grid points per atom ... 1145 Average number of shells per batch ... 66.94 (80.65%) Average number of basis functions per batch ... 134.55 (84.62%) Average number of large shells per batch ... 56.48 (84.39%) Average number of large basis fcns per batch ... 113.90 (84.66%) Maximum spatial batch extension ... 3.74, 3.46, 2.43 au Average spatial batch extension ... 0.20, 0.21, 0.20 au Time for grid setup = 0.103 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3022824104 0.000000000000 0.00471296 0.00016713 0.0365348 0.7000 1 -646.3059818987 -0.003699488332 0.00390656 0.00015933 0.0263023 0.7000 ***Turning on DIIS*** 2 -646.3086563734 -0.002674474646 0.01123206 0.00042735 0.0177814 0.0000 3 -646.3147650556 -0.006108682216 0.00167236 0.00006094 0.0045729 0.0000 4 -646.3148085430 -0.000043487421 0.00074484 0.00002233 0.0021488 0.0000 5 -646.3148267597 -0.000018216718 0.00055927 0.00001631 0.0002428 0.0000 6 -646.3148273900 -0.000000630222 0.00018974 0.00000500 0.0002439 0.0000 7 -646.3148274924 -0.000000102455 0.00015140 0.00000287 0.0002783 0.0000 8 -646.3148275798 -0.000000087394 0.00003747 0.00000104 0.0001180 0.0000 9 -646.3148276090 -0.000000029186 0.00001407 0.00000042 0.0000397 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57579 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57579 Total number of batches ... 908 Average number of points per batch ... 63 Average number of grid points per atom ... 4429 Average number of shells per batch ... 63.97 (77.08%) Average number of basis functions per batch ... 129.17 (81.24%) Average number of large shells per batch ... 53.54 (83.69%) Average number of large basis fcns per batch ... 108.06 (83.66%) Maximum spatial batch extension ... 13.59, 15.16, 14.27 au Average spatial batch extension ... 0.20, 0.21, 0.19 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000024383 Integrated number of electrons ... 56.000054692 Previous integrated no of electrons ... 55.997534781 Total Energy : -646.31485199 Eh -17587.12123 eV Last Energy change ... -1.8354e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.7028e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 5 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.314851993444 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001050019 0.005162143 0.004791699 2 C : -0.001648908 0.015038703 -0.028535741 3 S : 0.001317689 -0.000263056 -0.000273822 4 H : -0.000516183 0.000289209 0.000054884 5 N : -0.005371688 0.007792581 -0.024334778 6 C : -0.004653114 0.004850221 0.000445738 7 O : 0.004344479 -0.024024667 0.043659848 8 H : 0.000050404 -0.000776531 -0.000804587 9 H : -0.000068097 0.000331929 -0.000121582 10 H : 0.000730515 -0.000616294 -0.000262878 11 H : -0.000688706 0.000057737 -0.000088812 12 H : 0.001935579 -0.002071750 0.001207686 13 H : 0.005618050 -0.005770224 0.004262344 Norm of the cartesian gradient ... 0.066489582 RMS gradient ... 0.010646854 MAX gradient ... 0.043659848 ------- TIMINGS ------- Total SCF gradient time ... 3.139 sec One electron gradient .... 0.047 sec ( 1.5%) Prescreening matrices .... 0.050 sec ( 1.6%) RI-J Coulomb gradient .... 0.406 sec ( 12.9%) XC gradient .... 2.322 sec ( 74.0%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.314851993 Eh Current gradient norm .... 0.066489582 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.875604262 Lowest eigenvalues of augmented Hessian: -0.018691170 0.003119986 0.010243118 0.011452241 0.016626340 Length of the computed step .... 0.551652372 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.018691 iter: 1 x= -0.030646 g= 17.928223 f(x)= 0.214320 iter: 2 x= -0.042587 g= 6.783067 f(x)= 0.080999 iter: 3 x= -0.049843 g= 3.315868 f(x)= 0.024060 iter: 4 x= -0.051519 g= 2.323936 f(x)= 0.003895 iter: 5 x= -0.051586 g= 2.154998 f(x)= 0.000144 iter: 6 x= -0.051586 g= 2.148621 f(x)= 0.000000 iter: 7 x= -0.051586 g= 2.148612 f(x)= 0.000000 iter: 8 x= -0.051586 g= 2.148612 f(x)= 0.000000 The output lambda is .... -0.051586 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0915478705 RMS(Int)= 0.8866792627 Iter 1: RMS(Cart)= 0.0038207017 RMS(Int)= 0.0027211873 Iter 2: RMS(Cart)= 0.0002981173 RMS(Int)= 0.0002227056 Iter 3: RMS(Cart)= 0.0000346576 RMS(Int)= 0.0000265475 Iter 4: RMS(Cart)= 0.0000031188 RMS(Int)= 0.0000024891 Iter 5: RMS(Cart)= 0.0000003751 RMS(Int)= 0.0000002730 Iter 6: RMS(Cart)= 0.0000000353 RMS(Int)= 0.0000000291 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.02835912 0.00000500 NO RMS gradient 0.00866913 0.00010000 NO MAX gradient 0.04522421 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.13952168 0.00400000 NO .................................................... Max(Bonds) 0.0554 Max(Angles) 5.38 Max(Dihed) 7.99 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5235 -0.001774 0.0039 1.5274 2. B(S 2,C 0) 1.8429 -0.000361 0.0009 1.8437 3. B(H 3,S 2) 1.3610 0.000101 -0.0002 1.3608 4. B(N 4,C 1) 1.4215 0.018078 -0.0323 1.3892 5. B(C 5,N 4) 1.4615 -0.002061 0.0034 1.4649 6. B(O 6,C 1) 1.2588 0.045224 -0.0554 1.2034 7. B(H 7,C 5) 1.1037 0.000214 -0.0005 1.1032 8. B(H 8,C 5) 1.0972 0.000205 -0.0004 1.0968 9. B(H 9,C 5) 1.0977 0.000271 -0.0005 1.0972 10. B(H 10,C 0) 1.0949 0.000126 -0.0002 1.0948 11. B(H 11,C 0) 1.1020 -0.000214 0.0004 1.1024 12. B(H 12,N 4) 1.0215 0.000527 -0.0009 1.0206 13. A(C 1,C 0,H 11) 110.14 -0.002353 0.74 110.89 14. A(C 1,C 0,S 2) 113.61 -0.000721 0.12 113.73 15. A(S 2,C 0,H 10) 109.88 0.000302 -0.22 109.67 16. A(C 1,C 0,H 10) 109.21 0.001318 -0.38 108.83 17. A(H 10,C 0,H 11) 107.89 -0.000509 0.21 108.10 18. A(S 2,C 0,H 11) 105.92 0.001934 -0.45 105.47 19. A(N 4,C 1,O 6) 129.64 0.027020 -5.38 124.26 20. A(C 0,C 1,N 4) 113.01 -0.009458 1.93 114.94 21. A(C 0,C 1,O 6) 117.34 -0.017540 3.44 120.78 22. A(C 0,S 2,H 3) 95.87 0.001258 -0.27 95.60 23. A(C 5,N 4,H 12) 113.64 0.000088 0.15 113.79 24. A(C 1,N 4,H 12) 109.58 -0.004604 1.50 111.08 25. A(C 1,N 4,C 5) 117.65 0.004694 -0.77 116.87 26. A(N 4,C 5,H 7) 113.48 -0.000890 0.21 113.70 27. A(H 8,C 5,H 9) 108.41 0.000080 -0.07 108.34 28. A(H 7,C 5,H 9) 108.68 -0.000600 0.29 108.97 29. A(N 4,C 5,H 9) 108.64 0.000380 -0.05 108.60 30. A(H 7,C 5,H 8) 108.61 0.000655 -0.24 108.37 31. A(N 4,C 5,H 8) 108.90 0.000407 -0.16 108.75 32. D(N 4,C 1,C 0,H 11) 52.63 0.000892 -0.59 52.04 33. D(N 4,C 1,C 0,S 2) -66.01 0.000545 -0.61 -66.62 34. D(O 6,C 1,C 0,H 10) -10.03 0.001185 -1.36 -11.39 35. D(N 4,C 1,C 0,H 10) 170.94 -0.000329 -0.12 170.82 36. D(O 6,C 1,C 0,H 11) -128.35 0.002405 -1.82 -130.17 37. D(O 6,C 1,C 0,S 2) 113.01 0.002059 -1.84 111.17 38. D(H 3,S 2,C 0,C 1) -75.88 -0.001428 0.81 -75.07 39. D(H 3,S 2,C 0,H 11) 163.08 0.000608 0.12 163.20 40. D(H 3,S 2,C 0,H 10) 46.79 0.000003 0.24 47.03 41. D(H 12,N 4,C 1,O 6) 114.65 -0.007101 7.99 122.64 42. D(H 12,N 4,C 1,C 0) -66.48 -0.005971 6.48 -60.00 43. D(C 5,N 4,C 1,O 6) -17.18 -0.006969 6.95 -10.23 44. D(C 5,N 4,C 1,C 0) 161.70 -0.005839 5.44 167.14 45. D(H 7,C 5,N 4,H 12) -71.33 0.001539 -1.01 -72.34 46. D(H 7,C 5,N 4,C 1) 58.63 -0.000601 0.65 59.28 47. D(H 9,C 5,N 4,H 12) 49.67 0.000463 -0.54 49.13 48. D(H 9,C 5,N 4,C 1) 179.64 -0.001677 1.12 180.76 49. D(H 8,C 5,N 4,H 12) 167.56 0.001003 -0.73 166.83 50. D(H 8,C 5,N 4,C 1) -62.47 -0.001138 0.93 -61.55 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.139972 -0.193209 -0.208575 C 1.364119 0.060857 -0.130118 S -1.139764 1.338008 -0.443192 H -1.010938 1.778268 0.837994 N 1.941418 0.526725 -1.304672 C 3.304070 1.055726 -1.208408 O 1.962483 -0.098921 0.901642 H 4.038081 0.323966 -0.830554 H 3.299604 1.920650 -0.533985 H 3.618728 1.395226 -2.203181 H -0.459829 -0.705742 0.704393 H -0.385196 -0.839056 -1.067683 H 1.811096 -0.139198 -2.067064 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.264508828975878 -0.365111418741794 -0.394149148135493 1 C 6.0000 0 12.011 2.577812267387753 0.115002147714542 -0.245886687082672 2 S 16.0000 0 32.060 -2.153842362644478 2.528468793300515 -0.837511444287926 3 H 1.0000 0 1.008 -1.910396310353993 3.360439759951133 1.583579698861275 4 N 7.0000 0 14.007 3.668749046602036 0.995365628295062 -2.465472438535311 5 C 6.0000 0 12.011 6.243786501952806 1.995033825735376 -2.283559697373266 6 O 8.0000 0 15.999 3.708555678074019 -0.186934270619510 1.703856896048363 7 H 1.0000 0 1.008 7.630866432940632 0.612206250840532 -1.569519092526199 8 H 1.0000 0 1.008 6.235348017309915 3.629502852505030 -1.009084468479979 9 H 1.0000 0 1.008 6.838405311056587 2.636595574631765 -4.163408465810658 10 H 1.0000 0 1.008 -0.868950565864948 -1.333659863119330 1.331109359306691 11 H 1.0000 0 1.008 -0.727914178042080 -1.585586019327810 -2.017627597725898 12 H 1.0000 0 1.008 3.422474559846700 -0.263045385149136 -3.906184294219708 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.527415 0.000 0.000 S 1 2 0 1.843707 113.727 0.000 H 3 1 2 1.360832 95.598 284.924 N 2 1 3 1.389203 114.934 293.452 C 5 2 1 1.464898 116.878 167.237 O 2 1 3 1.203369 120.771 111.099 H 6 5 2 1.103186 113.696 59.281 H 6 5 2 1.096795 108.747 298.454 H 6 5 2 1.097198 108.598 180.756 H 1 2 3 1.094764 108.829 237.436 H 1 2 3 1.102415 110.887 118.660 H 5 2 1 1.020626 111.082 300.096 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.886396 0.000 0.000 S 1 2 0 3.484101 113.727 0.000 H 3 1 2 2.571600 95.598 284.924 N 2 1 3 2.625213 114.934 293.452 C 5 2 1 2.768257 116.878 167.237 O 2 1 3 2.274037 120.771 111.099 H 6 5 2 2.084720 113.696 59.281 H 6 5 2 2.072643 108.747 298.454 H 6 5 2 2.073404 108.598 180.756 H 1 2 3 2.068805 108.829 237.436 H 1 2 3 2.083263 110.887 118.660 H 5 2 1 1.928704 111.082 300.096 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.083e-04 Time for diagonalization ... 0.020 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14879 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14879 Total number of batches ... 238 Average number of points per batch ... 62 Average number of grid points per atom ... 1145 Average number of shells per batch ... 67.39 (81.19%) Average number of basis functions per batch ... 135.52 (85.23%) Average number of large shells per batch ... 57.13 (84.78%) Average number of large basis fcns per batch ... 115.52 (85.24%) Maximum spatial batch extension ... 3.63, 4.16, 2.83 au Average spatial batch extension ... 0.21, 0.21, 0.21 au Time for grid setup = 0.105 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3100515097 0.000000000000 0.00390311 0.00015949 0.0333152 0.7000 1 -646.3134707581 -0.003419248372 0.00317758 0.00015189 0.0254000 0.7000 ***Turning on DIIS*** 2 -646.3159938190 -0.002523060929 0.00750322 0.00040016 0.0182404 0.0000 3 -646.3218042845 -0.005810465486 0.00145276 0.00005802 0.0039055 0.0000 4 -646.3218372688 -0.000032984242 0.00060449 0.00001877 0.0018593 0.0000 5 -646.3218506355 -0.000013366768 0.00068021 0.00001820 0.0004295 0.0000 6 -646.3218513446 -0.000000709042 0.00015634 0.00000476 0.0003867 0.0000 7 -646.3218516021 -0.000000257510 0.00009810 0.00000295 0.0003146 0.0000 8 -646.3218517658 -0.000000163698 0.00005512 0.00000127 0.0001005 0.0000 9 -646.3218517835 -0.000000017689 0.00002509 0.00000050 0.0000334 0.0000 10 -646.3218517869 -0.000000003448 0.00000908 0.00000022 0.0000069 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57572 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57572 Total number of batches ... 904 Average number of points per batch ... 63 Average number of grid points per atom ... 4429 Average number of shells per batch ... 64.53 (77.74%) Average number of basis functions per batch ... 130.19 (81.88%) Average number of large shells per batch ... 54.11 (83.85%) Average number of large basis fcns per batch ... 109.35 (83.99%) Maximum spatial batch extension ... 14.49, 15.16, 15.60 au Average spatial batch extension ... 0.18, 0.19, 0.18 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000046402 Integrated number of electrons ... 56.000049745 Previous integrated no of electrons ... 55.998208206 Total Energy : -646.32180538 Eh -17587.31045 eV Last Energy change ... 1.9663e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1584e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 8 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.321805383103 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000145143 0.004449106 0.004571884 2 C : 0.020597160 0.002819133 0.021262254 3 S : 0.001091821 0.000093297 -0.000828946 4 H : -0.000409765 -0.000240692 0.000201931 5 N : -0.008807642 0.003069151 0.001059394 6 C : -0.001491140 0.003445030 0.002156383 7 O : -0.017957182 -0.005003443 -0.032654325 8 H : 0.000635070 -0.000175172 -0.000740059 9 H : -0.000224668 0.000303044 -0.000491452 10 H : 0.000605466 -0.000313550 0.000106858 11 H : -0.000483484 0.000570975 -0.000148408 12 H : 0.000859090 -0.001596389 0.000291288 13 H : 0.005440130 -0.007420489 0.005213198 Norm of the cartesian gradient ... 0.050650127 RMS gradient ... 0.008110511 MAX gradient ... 0.032654325 ------- TIMINGS ------- Total SCF gradient time ... 3.235 sec One electron gradient .... 0.047 sec ( 1.5%) Prescreening matrices .... 0.051 sec ( 1.6%) RI-J Coulomb gradient .... 0.411 sec ( 12.7%) XC gradient .... 2.193 sec ( 67.8%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.321805383 Eh Current gradient norm .... 0.050650127 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.857593481 Lowest eigenvalues of augmented Hessian: -0.009361771 0.003129723 0.010251460 0.011450825 0.016626226 Length of the computed step .... 0.599734183 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.009362 iter: 1 x= -0.017312 g= 33.921209 f(x)= 0.269681 iter: 2 x= -0.025110 g= 12.951118 f(x)= 0.100995 iter: 3 x= -0.029797 g= 6.353156 f(x)= 0.029775 iter: 4 x= -0.030885 g= 4.442020 f(x)= 0.004835 iter: 5 x= -0.030930 g= 4.111759 f(x)= 0.000183 iter: 6 x= -0.030930 g= 4.098976 f(x)= 0.000000 iter: 7 x= -0.030930 g= 4.098956 f(x)= 0.000000 iter: 8 x= -0.030930 g= 4.098956 f(x)= 0.000000 The output lambda is .... -0.030930 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0873243973 RMS(Int)= 0.0422689040 Iter 1: RMS(Cart)= 0.0033270309 RMS(Int)= 0.0022709937 Iter 2: RMS(Cart)= 0.0002376460 RMS(Int)= 0.0001380981 Iter 3: RMS(Cart)= 0.0000187421 RMS(Int)= 0.0000138460 Iter 4: RMS(Cart)= 0.0000014374 RMS(Int)= 0.0000010551 Iter 5: RMS(Cart)= 0.0000001197 RMS(Int)= 0.0000000965 Iter 6: RMS(Cart)= 0.0000000099 RMS(Int)= 0.0000000088 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00695339 0.00000500 NO RMS gradient 0.00571218 0.00010000 NO MAX gradient 0.03626307 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.16990029 0.00400000 NO .................................................... Max(Bonds) 0.0178 Max(Angles) 1.08 Max(Dihed) 9.73 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5274 -0.001942 0.0012 1.5286 2. B(S 2,C 0) 1.8437 -0.000421 0.0004 1.8441 3. B(H 3,S 2) 1.3608 0.000080 -0.0001 1.3607 4. B(N 4,C 1) 1.3892 -0.008131 0.0041 1.3933 5. B(C 5,N 4) 1.4649 0.000803 -0.0003 1.4646 6. B(O 6,C 1) 1.2034 -0.036263 0.0178 1.2212 7. B(H 7,C 5) 1.1032 0.000283 -0.0002 1.1030 8. B(H 8,C 5) 1.0968 -0.000061 -0.0000 1.0968 9. B(H 9,C 5) 1.0972 -0.000019 -0.0000 1.0972 10. B(H 10,C 0) 1.0948 -0.000250 0.0001 1.0949 11. B(H 11,C 0) 1.1024 0.000518 -0.0004 1.1020 12. B(H 12,N 4) 1.0206 0.000252 -0.0005 1.0201 13. A(C 1,C 0,H 11) 110.89 -0.001221 0.27 111.16 14. A(C 1,C 0,S 2) 113.73 -0.000865 0.07 113.80 15. A(S 2,C 0,H 10) 109.66 0.000182 -0.10 109.56 16. A(C 1,C 0,H 10) 108.83 0.001151 -0.22 108.61 17. A(H 10,C 0,H 11) 108.10 -0.000293 0.10 108.20 18. A(S 2,C 0,H 11) 105.47 0.001036 -0.11 105.36 19. A(N 4,C 1,O 6) 124.25 0.001827 -0.50 123.75 20. A(C 0,C 1,N 4) 114.93 0.001486 -0.01 114.93 21. A(C 0,C 1,O 6) 120.77 -0.003269 0.51 121.28 22. A(C 0,S 2,H 3) 95.60 -0.000046 -0.02 95.58 23. A(C 5,N 4,H 12) 113.80 0.001337 0.17 113.97 24. A(C 1,N 4,H 12) 111.08 -0.004650 1.08 112.16 25. A(C 1,N 4,C 5) 116.88 0.001883 0.04 116.92 26. A(N 4,C 5,H 7) 113.70 0.000536 -0.03 113.66 27. A(H 8,C 5,H 9) 108.34 -0.000232 0.02 108.36 28. A(H 7,C 5,H 9) 108.96 -0.000918 0.19 109.15 29. A(N 4,C 5,H 9) 108.60 0.000387 -0.03 108.57 30. A(H 7,C 5,H 8) 108.37 0.000351 -0.13 108.24 31. A(N 4,C 5,H 8) 108.75 -0.000158 -0.01 108.74 32. D(N 4,C 1,C 0,H 11) 52.11 0.000411 -0.68 51.43 33. D(N 4,C 1,C 0,S 2) -66.55 0.000531 -0.78 -67.32 34. D(O 6,C 1,C 0,H 10) -11.46 0.001241 -1.88 -13.35 35. D(N 4,C 1,C 0,H 10) 170.89 0.000038 -0.53 170.36 36. D(O 6,C 1,C 0,H 11) -130.24 0.001613 -2.04 -132.28 37. D(O 6,C 1,C 0,S 2) 111.10 0.001733 -2.13 108.96 38. D(H 3,S 2,C 0,C 1) -75.08 -0.001221 0.86 -74.21 39. D(H 3,S 2,C 0,H 11) 163.21 0.000102 0.55 163.76 40. D(H 3,S 2,C 0,H 10) 47.03 -0.000197 0.55 47.57 41. D(H 12,N 4,C 1,O 6) 122.54 -0.007441 9.73 132.28 42. D(H 12,N 4,C 1,C 0) -59.90 -0.006327 7.93 -51.98 43. D(C 5,N 4,C 1,O 6) -10.32 -0.006444 8.32 -1.99 44. D(C 5,N 4,C 1,C 0) 167.24 -0.005330 6.52 173.75 45. D(H 7,C 5,N 4,H 12) -72.34 0.002191 -0.97 -73.32 46. D(H 7,C 5,N 4,C 1) 59.28 -0.001532 0.89 60.17 47. D(H 9,C 5,N 4,H 12) 49.13 0.001652 -0.78 48.35 48. D(H 9,C 5,N 4,C 1) -179.24 -0.002071 1.08 -178.16 49. D(H 8,C 5,N 4,H 12) 166.83 0.001504 -0.78 166.05 50. D(H 8,C 5,N 4,C 1) -61.55 -0.002219 1.09 -60.46 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.132314 -0.204072 -0.205864 C 1.360817 0.109359 -0.111611 S -1.190647 1.284644 -0.459838 H -1.077623 1.746349 0.815175 N 1.937183 0.579067 -1.289976 C 3.330663 1.023720 -1.214929 O 1.961752 0.017758 0.947503 H 4.030707 0.233951 -0.894424 H 3.397881 1.852849 -0.500157 H 3.633011 1.393508 -2.202685 H -0.439389 -0.720249 0.709544 H -0.346964 -0.864191 -1.061760 H 1.738823 -0.029395 -2.084379 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.250037098816903 -0.385640193982917 -0.389026773135528 1 C 6.0000 0 12.011 2.571572325165950 0.206659498760274 -0.210914952527556 2 S 16.0000 0 32.060 -2.249997015939137 2.427624917650041 -0.868967226528726 3 H 1.0000 0 1.008 -2.036412873385018 3.300121655549573 1.540458163399696 4 N 7.0000 0 14.007 3.660745565844263 1.094277368630500 -2.437700622697858 5 C 6.0000 0 12.011 6.294040673166654 1.934550535682023 -2.295883621949168 6 O 8.0000 0 15.999 3.707173193305945 0.033558538178392 1.790522092928021 7 H 1.0000 0 1.008 7.616932705763960 0.442104015694160 -1.690215765121931 8 H 1.0000 0 1.008 6.421065253814102 3.501377840818842 -0.945160363351063 9 H 1.0000 0 1.008 6.865395386757323 2.633349373256913 -4.162470877003699 10 H 1.0000 0 1.008 -0.830324228705512 -1.361073773297929 1.340844592913991 11 H 1.0000 0 1.008 -0.655666764784075 -1.633083373947306 -2.006436416763854 12 H 1.0000 0 1.008 3.285898447101522 -0.055548526976191 -3.938905610123107 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.528582 0.000 0.000 S 1 2 0 1.844138 113.800 0.000 H 3 1 2 1.360737 95.578 285.784 N 2 1 3 1.393329 114.901 292.764 C 5 2 1 1.464628 116.909 173.875 O 2 1 3 1.221162 121.251 108.876 H 6 5 2 1.102960 113.664 60.172 H 6 5 2 1.096756 108.737 299.539 H 6 5 2 1.097187 108.565 181.839 H 1 2 3 1.094855 108.607 237.685 H 1 2 3 1.101993 111.161 118.757 H 5 2 1 1.020122 112.153 308.158 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.888602 0.000 0.000 S 1 2 0 3.484917 113.800 0.000 H 3 1 2 2.571420 95.578 285.784 N 2 1 3 2.633009 114.901 292.764 C 5 2 1 2.767745 116.909 173.875 O 2 1 3 2.307662 121.251 108.876 H 6 5 2 2.084292 113.664 60.172 H 6 5 2 2.072568 108.737 299.539 H 6 5 2 2.073382 108.565 181.839 H 1 2 3 2.068975 108.607 237.685 H 1 2 3 2.082466 111.161 118.757 H 5 2 1 1.927752 112.153 308.158 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.174e-04 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.025 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14877 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14877 Total number of batches ... 240 Average number of points per batch ... 61 Average number of grid points per atom ... 1144 Average number of shells per batch ... 66.68 (80.33%) Average number of basis functions per batch ... 134.29 (84.46%) Average number of large shells per batch ... 56.26 (84.37%) Average number of large basis fcns per batch ... 113.48 (84.51%) Maximum spatial batch extension ... 3.19, 3.05, 2.52 au Average spatial batch extension ... 0.20, 0.22, 0.19 au Time for grid setup = 0.109 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3196150761 0.000000000000 0.00225380 0.00010919 0.0281190 0.7000 1 -646.3215334716 -0.001918395489 0.00207060 0.00010678 0.0214647 0.7000 ***Turning on DIIS*** 2 -646.3230072509 -0.001473779359 0.00527661 0.00028361 0.0154259 0.0000 3 -646.3264512976 -0.003444046643 0.00069670 0.00003851 0.0020671 0.0000 4 -646.3264635629 -0.000012265308 0.00036127 0.00001326 0.0012749 0.0000 5 -646.3264685133 -0.000004950418 0.00067216 0.00001406 0.0006373 0.0000 6 -646.3264696525 -0.000001139159 0.00021412 0.00000509 0.0002891 0.0000 7 -646.3264697525 -0.000000099994 0.00008204 0.00000199 0.0002465 0.0000 8 -646.3264698689 -0.000000116440 0.00004998 0.00000096 0.0000321 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57566 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57566 Total number of batches ... 907 Average number of points per batch ... 63 Average number of grid points per atom ... 4428 Average number of shells per batch ... 64.03 (77.15%) Average number of basis functions per batch ... 129.17 (81.24%) Average number of large shells per batch ... 53.45 (83.47%) Average number of large basis fcns per batch ... 108.04 (83.65%) Maximum spatial batch extension ... 14.55, 15.16, 13.35 au Average spatial batch extension ... 0.20, 0.20, 0.19 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000131045 Integrated number of electrons ... 56.000039884 Previous integrated no of electrons ... 55.998734542 Total Energy : -646.32633883 Eh -17587.43381 eV Last Energy change ... -5.2985e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3273e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 5 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.326338828715 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001729335 0.003885642 0.002723678 2 C : 0.006136194 -0.000239111 0.006857353 3 S : 0.001206912 0.000158260 -0.000831927 4 H : -0.000508699 -0.000322716 0.000263940 5 N : -0.007480323 0.009137871 -0.006216618 6 C : -0.000089950 0.000728863 0.002223363 7 O : -0.003671357 -0.006039098 -0.008070378 8 H : 0.000892887 0.000057516 -0.000620085 9 H : -0.000351007 0.000469167 -0.000556270 10 H : 0.000342259 -0.000094551 0.000225343 11 H : -0.000489859 0.000627941 0.000017030 12 H : 0.000659897 -0.001242496 0.000224287 13 H : 0.005082381 -0.007127287 0.003760285 Norm of the cartesian gradient ... 0.022515768 RMS gradient ... 0.003605408 MAX gradient ... 0.009137871 ------- TIMINGS ------- Total SCF gradient time ... 3.225 sec One electron gradient .... 0.047 sec ( 1.5%) Prescreening matrices .... 0.051 sec ( 1.6%) RI-J Coulomb gradient .... 0.411 sec ( 12.8%) XC gradient .... 2.267 sec ( 70.3%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.326338829 Eh Current gradient norm .... 0.022515768 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.824465491 Lowest eigenvalues of augmented Hessian: -0.008047727 0.003225100 0.010256302 0.011901390 0.016520813 Length of the computed step .... 0.686398930 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.008048 iter: 1 x= -0.014625 g= 57.948707 f(x)= 0.381143 iter: 2 x= -0.021880 g= 20.719098 f(x)= 0.150311 iter: 3 x= -0.027357 g= 9.097998 f(x)= 0.049833 iter: 4 x= -0.029312 g= 5.537849 f(x)= 0.010828 iter: 5 x= -0.029486 g= 4.725590 f(x)= 0.000822 iter: 6 x= -0.029488 g= 4.661257 f(x)= 0.000006 iter: 7 x= -0.029488 g= 4.660816 f(x)= 0.000000 iter: 8 x= -0.029488 g= 4.660816 f(x)= 0.000000 The output lambda is .... -0.029488 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0857387083 RMS(Int)= 0.8738486977 Iter 1: RMS(Cart)= 0.0034781261 RMS(Int)= 0.0023481679 Iter 2: RMS(Cart)= 0.0002712829 RMS(Int)= 0.0001997415 Iter 3: RMS(Cart)= 0.0000254438 RMS(Int)= 0.0000197791 Iter 4: RMS(Cart)= 0.0000023862 RMS(Int)= 0.0000022254 Iter 5: RMS(Cart)= 0.0000002407 RMS(Int)= 0.0000002056 Iter 6: RMS(Cart)= 0.0000000247 RMS(Int)= 0.0000000254 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00453345 0.00000500 NO RMS gradient 0.00213132 0.00010000 NO MAX gradient 0.00835420 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.16699888 0.00400000 NO .................................................... Max(Bonds) 0.0073 Max(Angles) 1.80 Max(Dihed) 9.57 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5286 0.000050 -0.0003 1.5283 2. B(S 2,C 0) 1.8441 -0.000465 0.0011 1.8453 3. B(H 3,S 2) 1.3607 0.000107 -0.0003 1.3605 4. B(N 4,C 1) 1.3933 0.001422 -0.0058 1.3875 5. B(C 5,N 4) 1.4646 0.001170 -0.0016 1.4630 6. B(O 6,C 1) 1.2212 -0.008354 0.0073 1.2284 7. B(H 7,C 5) 1.1030 0.000342 -0.0007 1.1022 8. B(H 8,C 5) 1.0968 -0.000030 -0.0000 1.0967 9. B(H 9,C 5) 1.0972 -0.000138 0.0003 1.0974 10. B(H 10,C 0) 1.0949 -0.000144 0.0002 1.0951 11. B(H 11,C 0) 1.1020 0.000441 -0.0009 1.1011 12. B(H 12,N 4) 1.0201 0.000334 -0.0009 1.0192 13. A(C 1,C 0,H 11) 111.16 -0.000951 0.44 111.60 14. A(C 1,C 0,S 2) 113.80 -0.000925 0.22 114.02 15. A(S 2,C 0,H 10) 109.56 0.000105 -0.13 109.43 16. A(C 1,C 0,H 10) 108.61 0.001127 -0.42 108.19 17. A(H 10,C 0,H 11) 108.20 -0.000188 0.08 108.28 18. A(S 2,C 0,H 11) 105.36 0.000829 -0.18 105.18 19. A(N 4,C 1,O 6) 123.73 0.002193 -0.97 122.76 20. A(C 0,C 1,N 4) 114.90 -0.000821 0.33 115.23 21. A(C 0,C 1,O 6) 121.25 -0.001364 0.57 121.82 22. A(C 0,S 2,H 3) 95.58 -0.000064 -0.01 95.56 23. A(C 5,N 4,H 12) 113.95 0.000631 0.55 114.50 24. A(C 1,N 4,H 12) 112.15 -0.002956 1.80 113.95 25. A(C 1,N 4,C 5) 116.91 0.000198 0.44 117.35 26. A(N 4,C 5,H 7) 113.66 0.001256 -0.33 113.34 27. A(H 8,C 5,H 9) 108.36 -0.000334 0.18 108.54 28. A(H 7,C 5,H 9) 109.15 -0.000861 0.29 109.44 29. A(N 4,C 5,H 9) 108.56 0.000125 0.00 108.57 30. A(H 7,C 5,H 8) 108.24 0.000233 -0.22 108.02 31. A(N 4,C 5,H 8) 108.74 -0.000484 0.09 108.83 32. D(N 4,C 1,C 0,H 11) 51.52 0.000651 -1.31 50.21 33. D(N 4,C 1,C 0,S 2) -67.24 0.000894 -1.54 -68.77 34. D(O 6,C 1,C 0,H 10) -13.44 0.000764 -1.15 -14.59 35. D(N 4,C 1,C 0,H 10) 170.45 0.000559 -1.21 169.24 36. D(O 6,C 1,C 0,H 11) -132.37 0.000856 -1.26 -133.62 37. D(O 6,C 1,C 0,S 2) 108.88 0.001100 -1.48 107.39 38. D(H 3,S 2,C 0,C 1) -74.22 -0.001244 1.52 -72.70 39. D(H 3,S 2,C 0,H 11) 163.76 -0.000078 0.96 164.72 40. D(H 3,S 2,C 0,H 10) 47.57 -0.000349 1.03 48.60 41. D(H 12,N 4,C 1,O 6) 132.15 -0.006038 9.12 141.27 42. D(H 12,N 4,C 1,C 0) -51.84 -0.005987 9.57 -42.27 43. D(C 5,N 4,C 1,O 6) -2.13 -0.003955 5.97 3.85 44. D(C 5,N 4,C 1,C 0) 173.87 -0.003904 6.43 180.30 45. D(H 7,C 5,N 4,H 12) -73.31 0.002100 -1.99 -75.30 46. D(H 7,C 5,N 4,C 1) 60.17 -0.001607 1.81 61.98 47. D(H 9,C 5,N 4,H 12) 48.35 0.001924 -1.83 46.52 48. D(H 9,C 5,N 4,C 1) -178.16 -0.001782 1.97 -176.19 49. D(H 8,C 5,N 4,H 12) 166.05 0.001326 -1.56 164.50 50. D(H 8,C 5,N 4,C 1) -60.46 -0.002381 2.24 -58.22 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.120928 -0.211789 -0.203654 C 1.356272 0.164951 -0.096193 S -1.244963 1.226342 -0.474484 H -1.137236 1.717812 0.789545 N 1.938123 0.620279 -1.270663 C 3.352727 0.989886 -1.219096 O 1.957778 0.131228 0.974378 H 4.014370 0.148918 -0.954725 H 3.485923 1.776061 -0.466095 H 3.645075 1.390933 -2.197903 H -0.409067 -0.731107 0.716359 H -0.306321 -0.886620 -1.053735 H 1.672147 0.086407 -2.097135 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.228521046991868 -0.400223047381929 -0.384851215069306 1 C 6.0000 0 12.011 2.562981840584456 0.311712927384365 -0.181779056244100 2 S 16.0000 0 32.060 -2.352638547831292 2.317449767353807 -0.896645357669449 3 H 1.0000 0 1.008 -2.149064011885692 3.246193649894881 1.492024579700438 4 N 7.0000 0 14.007 3.662520751955490 1.172158179792883 -2.401204362448794 5 C 6.0000 0 12.011 6.335736416696708 1.870612707804244 -2.303756841886955 6 O 8.0000 0 15.999 3.699663826631869 0.247984961430919 1.841308363527850 7 H 1.0000 0 1.008 7.586060517778551 0.281413755729828 -1.804168708325853 8 H 1.0000 0 1.008 6.587439874495891 3.356267994084600 -0.880791019466736 9 H 1.0000 0 1.008 6.888194040302276 2.628482273835211 -4.153434459790808 10 H 1.0000 0 1.008 -0.773025107885902 -1.381592633026086 1.353723011223493 11 H 1.0000 0 1.008 -0.578863132000337 -1.675468112496878 -1.991271237842389 12 H 1.0000 0 1.008 3.159900147438927 0.163285451610530 -3.963011075668172 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.528267 0.000 0.000 S 1 2 0 1.845270 114.016 0.000 H 3 1 2 1.360485 95.563 287.301 N 2 1 3 1.387535 115.259 291.161 C 5 2 1 1.463002 117.293 180.170 O 2 1 3 1.228442 121.857 107.458 H 6 5 2 1.102221 113.336 61.981 H 6 5 2 1.096733 108.828 301.779 H 6 5 2 1.097438 108.570 183.807 H 1 2 3 1.095053 108.190 238.014 H 1 2 3 1.101092 111.599 118.988 H 5 2 1 1.019225 113.894 317.662 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.888006 0.000 0.000 S 1 2 0 3.487055 114.016 0.000 H 3 1 2 2.570944 95.563 287.301 N 2 1 3 2.622060 115.259 291.161 C 5 2 1 2.764673 117.293 180.170 O 2 1 3 2.321420 121.857 107.458 H 6 5 2 2.082895 113.336 61.981 H 6 5 2 2.072525 108.828 301.779 H 6 5 2 2.073857 108.570 183.807 H 1 2 3 2.069350 108.190 238.014 H 1 2 3 2.080763 111.599 118.988 H 5 2 1 1.926056 113.894 317.662 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.217e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.007 sec Total time needed ... 0.030 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14882 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14882 Total number of batches ... 239 Average number of points per batch ... 62 Average number of grid points per atom ... 1145 Average number of shells per batch ... 67.13 (80.88%) Average number of basis functions per batch ... 135.19 (85.03%) Average number of large shells per batch ... 56.84 (84.67%) Average number of large basis fcns per batch ... 115.03 (85.09%) Maximum spatial batch extension ... 2.95, 4.20, 2.96 au Average spatial batch extension ... 0.20, 0.22, 0.20 au Time for grid setup = 0.114 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3236731851 0.000000000000 0.00221385 0.00010283 0.0235204 0.7000 1 -646.3253249422 -0.001651757074 0.00205000 0.00010095 0.0181234 0.7000 ***Turning on DIIS*** 2 -646.3265944838 -0.001269541671 0.00527156 0.00026918 0.0131479 0.0000 3 -646.3295645945 -0.002970110645 0.00093586 0.00003839 0.0017567 0.0000 4 -646.3295744531 -0.000009858617 0.00078399 0.00002401 0.0009515 0.0000 5 -646.3295746533 -0.000000200214 0.00024926 0.00000674 0.0013414 0.0000 6 -646.3295788467 -0.000004193417 0.00012087 0.00000490 0.0003227 0.0000 7 -646.3295791531 -0.000000306383 0.00004595 0.00000153 0.0001761 0.0000 8 -646.3295792410 -0.000000087915 0.00002725 0.00000088 0.0001001 0.0000 9 -646.3295792591 -0.000000018100 0.00001031 0.00000024 0.0000178 0.0000 10 -646.3295792585 0.000000000659 0.00000453 0.00000011 0.0000054 0.0000 11 -646.3295792590 -0.000000000581 0.00000081 0.00000002 0.0000012 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57579 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57579 Total number of batches ... 908 Average number of points per batch ... 63 Average number of grid points per atom ... 4429 Average number of shells per batch ... 64.45 (77.65%) Average number of basis functions per batch ... 129.91 (81.71%) Average number of large shells per batch ... 53.85 (83.55%) Average number of large basis fcns per batch ... 108.95 (83.86%) Maximum spatial batch extension ... 14.35, 16.59, 15.11 au Average spatial batch extension ... 0.18, 0.19, 0.19 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000121932 Integrated number of electrons ... 56.000042847 Previous integrated no of electrons ... 55.998984208 Total Energy : -646.32945733 Eh -17587.51867 eV Last Energy change ... -7.3208e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7190e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 9 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.329457334833 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001760631 0.002448598 0.000240446 2 C : -0.000156325 -0.001698099 0.002534942 3 S : 0.001049006 0.000257888 -0.000596734 4 H : -0.000579899 -0.000435335 0.000222285 5 N : -0.006404228 0.010562075 -0.005437581 6 C : 0.000718769 -0.001655737 0.002024258 7 O : 0.002449121 -0.003944136 -0.001058862 8 H : 0.000552206 0.000347211 -0.000378979 9 H : -0.000269976 0.000440370 -0.000353688 10 H : 0.000019801 0.000175577 0.000084697 11 H : -0.000253966 0.000669361 0.000187093 12 H : 0.000146550 -0.000810444 0.000425566 13 H : 0.004489570 -0.006357329 0.002106558 Norm of the cartesian gradient ... 0.017325455 RMS gradient ... 0.002774293 MAX gradient ... 0.010562075 ------- TIMINGS ------- Total SCF gradient time ... 4.277 sec One electron gradient .... 0.052 sec ( 1.2%) Prescreening matrices .... 0.052 sec ( 1.2%) RI-J Coulomb gradient .... 0.432 sec ( 10.1%) XC gradient .... 2.170 sec ( 50.7%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.329457335 Eh Current gradient norm .... 0.017325455 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.859531822 Lowest eigenvalues of augmented Hessian: -0.005220154 0.003331784 0.010254760 0.012079246 0.015266812 Length of the computed step .... 0.594605363 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.005220 iter: 1 x= -0.010357 g= 51.311843 f(x)= 0.263556 iter: 2 x= -0.015557 g= 19.353071 f(x)= 0.100648 iter: 3 x= -0.018696 g= 9.488182 f(x)= 0.029779 iter: 4 x= -0.019420 g= 6.648561 f(x)= 0.004813 iter: 5 x= -0.019449 g= 6.161503 f(x)= 0.000179 iter: 6 x= -0.019449 g= 6.142944 f(x)= 0.000000 iter: 7 x= -0.019449 g= 6.142916 f(x)= 0.000000 iter: 8 x= -0.019449 g= 6.142916 f(x)= 0.000000 The output lambda is .... -0.019449 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0716531909 RMS(Int)= 0.0426273075 Iter 1: RMS(Cart)= 0.0029141026 RMS(Int)= 0.0021425363 Iter 2: RMS(Cart)= 0.0002622692 RMS(Int)= 0.0002353116 Iter 3: RMS(Cart)= 0.0000265750 RMS(Int)= 0.0000222324 Iter 4: RMS(Cart)= 0.0000027858 RMS(Int)= 0.0000029235 Iter 5: RMS(Cart)= 0.0000003023 RMS(Int)= 0.0000002662 Iter 6: RMS(Cart)= 0.0000000332 RMS(Int)= 0.0000000361 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00311851 0.00000500 NO RMS gradient 0.00138149 0.00010000 NO MAX gradient 0.00501116 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.16972676 0.00400000 NO .................................................... Max(Bonds) 0.0076 Max(Angles) 1.90 Max(Dihed) 9.72 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5283 0.000792 -0.0018 1.5264 2. B(S 2,C 0) 1.8453 -0.000380 0.0014 1.8467 3. B(H 3,S 2) 1.3605 0.000009 -0.0001 1.3604 4. B(N 4,C 1) 1.3875 0.002444 -0.0076 1.3800 5. B(C 5,N 4) 1.4630 0.000859 -0.0021 1.4609 6. B(O 6,C 1) 1.2284 0.000384 0.0033 1.2317 7. B(H 7,C 5) 1.1022 -0.000029 -0.0002 1.1021 8. B(H 8,C 5) 1.0967 0.000042 -0.0001 1.0966 9. B(H 9,C 5) 1.0974 -0.000004 0.0001 1.0975 10. B(H 10,C 0) 1.0951 -0.000093 0.0003 1.0953 11. B(H 11,C 0) 1.1011 0.000145 -0.0007 1.1004 12. B(H 12,N 4) 1.0192 0.000449 -0.0014 1.0178 13. A(C 1,C 0,H 11) 111.60 -0.000328 0.32 111.92 14. A(C 1,C 0,S 2) 114.02 -0.000483 0.21 114.22 15. A(S 2,C 0,H 10) 109.43 -0.000033 -0.06 109.37 16. A(C 1,C 0,H 10) 108.19 0.000588 -0.37 107.82 17. A(H 10,C 0,H 11) 108.28 -0.000120 0.07 108.35 18. A(S 2,C 0,H 11) 105.18 0.000370 -0.17 105.00 19. A(N 4,C 1,O 6) 122.78 -0.000906 -0.32 122.45 20. A(C 0,C 1,N 4) 115.26 -0.000657 0.34 115.60 21. A(C 0,C 1,O 6) 121.86 0.001570 0.00 121.86 22. A(C 0,S 2,H 3) 95.56 -0.000071 0.00 95.56 23. A(C 5,N 4,H 12) 114.41 0.000112 0.95 115.36 24. A(C 1,N 4,H 12) 113.89 -0.000865 1.90 115.79 25. A(C 1,N 4,C 5) 117.29 -0.001687 1.13 118.42 26. A(N 4,C 5,H 7) 113.34 0.001227 -0.50 112.84 27. A(H 8,C 5,H 9) 108.55 -0.000259 0.27 108.81 28. A(H 7,C 5,H 9) 109.44 -0.000426 0.22 109.66 29. A(N 4,C 5,H 9) 108.57 -0.000216 0.09 108.66 30. A(H 7,C 5,H 8) 108.02 0.000083 -0.21 107.81 31. A(N 4,C 5,H 8) 108.83 -0.000462 0.16 108.99 32. D(N 4,C 1,C 0,H 11) 50.15 0.000519 -1.08 49.07 33. D(N 4,C 1,C 0,S 2) -68.84 0.000615 -1.23 -70.07 34. D(O 6,C 1,C 0,H 10) -14.53 0.000632 -1.39 -15.92 35. D(N 4,C 1,C 0,H 10) 169.17 0.000550 -1.03 168.14 36. D(O 6,C 1,C 0,H 11) -133.55 0.000601 -1.43 -134.99 37. D(O 6,C 1,C 0,S 2) 107.46 0.000697 -1.59 105.87 38. D(H 3,S 2,C 0,C 1) -72.70 -0.000934 2.19 -70.51 39. D(H 3,S 2,C 0,H 11) 164.73 -0.000490 1.79 166.52 40. D(H 3,S 2,C 0,H 10) 48.60 -0.000530 1.82 50.42 41. D(H 12,N 4,C 1,O 6) 141.40 -0.005011 9.72 151.13 42. D(H 12,N 4,C 1,C 0) -42.34 -0.004826 9.23 -33.11 43. D(C 5,N 4,C 1,O 6) 3.91 -0.002062 4.92 8.83 44. D(C 5,N 4,C 1,C 0) -179.83 -0.001877 4.42 -175.41 45. D(H 7,C 5,N 4,H 12) -75.30 0.001816 -2.80 -78.10 46. D(H 7,C 5,N 4,C 1) 61.98 -0.001556 2.51 64.50 47. D(H 9,C 5,N 4,H 12) 46.53 0.001932 -2.78 43.75 48. D(H 9,C 5,N 4,C 1) -176.19 -0.001440 2.53 -173.66 49. D(H 8,C 5,N 4,H 12) 164.50 0.001242 -2.32 162.18 50. D(H 8,C 5,N 4,C 1) -58.22 -0.002130 3.00 -55.22 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.109154 -0.222290 -0.200042 C 1.352568 0.201019 -0.080781 S -1.281127 1.174652 -0.492260 H -1.163549 1.708274 0.753542 N 1.942707 0.640943 -1.248055 C 3.367217 0.964032 -1.223695 O 1.936836 0.221166 1.003332 H 4.001330 0.086513 -1.017829 H 3.551941 1.703558 -0.435356 H 3.644735 1.401378 -2.191275 H -0.384706 -0.740337 0.724856 H -0.270013 -0.910270 -1.043688 H 1.615116 0.194661 -2.102148 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.206270525155693 -0.420067409411599 -0.378023824936434 1 C 6.0000 0 12.011 2.555983473166990 0.379871463556301 -0.152653817867663 2 S 16.0000 0 32.060 -2.420980052298751 2.219770535300502 -0.930236496239285 3 H 1.0000 0 1.008 -2.198788790211583 3.228170465816639 1.423987433026060 4 N 7.0000 0 14.007 3.671183385827723 1.211206510654247 -2.358482559464607 5 C 6.0000 0 12.011 6.363118798639267 1.821755674429826 -2.312449341310247 6 O 8.0000 0 15.999 3.660088945936100 0.417943771102031 1.896021891106152 7 H 1.0000 0 1.008 7.561417444891815 0.163485046816620 -1.923417964797755 8 H 1.0000 0 1.008 6.712195901948451 3.219258956271605 -0.822703648072107 9 H 1.0000 0 1.008 6.887551306821337 2.648221398353178 -4.140910121515393 10 H 1.0000 0 1.008 -0.726988878777473 -1.399034462952745 1.369779720874589 11 H 1.0000 0 1.008 -0.510251481329226 -1.720160668746758 -1.972284077031388 12 H 1.0000 0 1.008 3.052126039830119 0.367856594826529 -3.972484573732701 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.526448 0.000 0.000 S 1 2 0 1.846716 114.224 0.000 H 3 1 2 1.360367 95.564 289.493 N 2 1 3 1.379973 115.584 289.960 C 5 2 1 1.460894 118.255 184.575 O 2 1 3 1.231696 121.840 105.842 H 6 5 2 1.102052 112.835 64.500 H 6 5 2 1.096587 108.989 304.779 H 6 5 2 1.097497 108.663 186.343 H 1 2 3 1.095325 107.824 238.213 H 1 2 3 1.100423 111.917 119.141 H 5 2 1 1.017820 115.619 327.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.884569 0.000 0.000 S 1 2 0 3.489788 114.224 0.000 H 3 1 2 2.570722 95.564 289.493 N 2 1 3 2.607771 115.584 289.960 C 5 2 1 2.760689 118.255 184.575 O 2 1 3 2.327568 121.840 105.842 H 6 5 2 2.082577 112.835 64.500 H 6 5 2 2.072248 108.989 304.779 H 6 5 2 2.073968 108.663 186.343 H 1 2 3 2.069865 107.824 238.213 H 1 2 3 2.079498 111.917 119.141 H 5 2 1 1.923402 115.619 327.000 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.237e-04 Time for diagonalization ... 0.017 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.026 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14884 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14884 Total number of batches ... 239 Average number of points per batch ... 62 Average number of grid points per atom ... 1145 Average number of shells per batch ... 67.23 (80.99%) Average number of basis functions per batch ... 135.29 (85.09%) Average number of large shells per batch ... 56.90 (84.64%) Average number of large basis fcns per batch ... 115.29 (85.22%) Maximum spatial batch extension ... 2.87, 4.24, 2.93 au Average spatial batch extension ... 0.20, 0.22, 0.21 au Time for grid setup = 0.105 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3269495532 0.000000000000 0.00203997 0.00009766 0.0253405 0.7000 1 -646.3283133532 -0.001363800046 0.00188621 0.00009598 0.0188136 0.7000 ***Turning on DIIS*** 2 -646.3293568395 -0.001043486289 0.00483818 0.00025587 0.0132888 0.0000 3 -646.3317969130 -0.002440073438 0.00109310 0.00003425 0.0016514 0.0000 4 -646.3318047697 -0.000007856691 0.00040523 0.00001828 0.0006817 0.0000 5 -646.3318045027 0.000000266977 0.00020334 0.00000546 0.0011438 0.0000 6 -646.3318074901 -0.000002987432 0.00014582 0.00000496 0.0002995 0.0000 7 -646.3318077945 -0.000000304408 0.00003642 0.00000140 0.0001465 0.0000 8 -646.3318078620 -0.000000067442 0.00002276 0.00000079 0.0000881 0.0000 9 -646.3318078750 -0.000000013071 0.00001206 0.00000026 0.0000183 0.0000 10 -646.3318078744 0.000000000614 0.00000509 0.00000011 0.0000068 0.0000 11 -646.3318078734 0.000000000990 0.00000065 0.00000002 0.0000013 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57583 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57583 Total number of batches ... 906 Average number of points per batch ... 63 Average number of grid points per atom ... 4429 Average number of shells per batch ... 64.17 (77.31%) Average number of basis functions per batch ... 129.17 (81.24%) Average number of large shells per batch ... 53.64 (83.60%) Average number of large basis fcns per batch ... 108.32 (83.86%) Maximum spatial batch extension ... 15.12, 16.05, 15.16 au Average spatial batch extension ... 0.20, 0.21, 0.20 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000108604 Integrated number of electrons ... 55.999986906 Previous integrated no of electrons ... 55.999588257 Total Energy : -646.33169928 Eh -17587.57967 eV Last Energy change ... -7.9285e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9457e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 8 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.331699277160 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000570262 0.001941743 -0.000835965 2 C : -0.001534354 -0.004545933 -0.000226420 3 S : 0.000669170 0.000453515 -0.000380502 4 H : -0.000632024 -0.000471784 0.000175949 5 N : -0.005698431 0.010215426 -0.003157792 6 C : 0.000945033 -0.002498127 0.001069472 7 O : 0.003325421 -0.001218814 0.001568026 8 H : 0.000152746 0.000300092 0.000103143 9 H : -0.000003082 0.000187540 -0.000184793 10 H : -0.000245607 0.000338206 -0.000032165 11 H : -0.000020673 0.000595890 0.000359407 12 H : -0.000056981 -0.000473288 0.000593308 13 H : 0.003669044 -0.004824465 0.000948333 Norm of the cartesian gradient ... 0.015442319 RMS gradient ... 0.002472750 MAX gradient ... 0.010215426 ------- TIMINGS ------- Total SCF gradient time ... 3.305 sec One electron gradient .... 0.047 sec ( 1.4%) Prescreening matrices .... 0.050 sec ( 1.5%) RI-J Coulomb gradient .... 0.412 sec ( 12.5%) XC gradient .... 2.222 sec ( 67.2%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.331699277 Eh Current gradient norm .... 0.015442319 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.878792703 Lowest eigenvalues of augmented Hessian: -0.003285609 0.003393369 0.010194792 0.011099131 0.014948800 Length of the computed step .... 0.543021936 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.003286 iter: 1 x= -0.006714 g= 59.754838 f(x)= 0.204873 iter: 2 x= -0.009962 g= 23.431195 f(x)= 0.076109 iter: 3 x= -0.011627 g= 12.375504 f(x)= 0.020604 iter: 4 x= -0.011907 g= 9.403181 f(x)= 0.002630 iter: 5 x= -0.011913 g= 9.003003 f(x)= 0.000057 iter: 6 x= -0.011913 g= 8.994291 f(x)= 0.000000 iter: 7 x= -0.011913 g= 8.994287 f(x)= 0.000000 The output lambda is .... -0.011913 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0607193167 RMS(Int)= 0.0426449912 Iter 1: RMS(Cart)= 0.0029715977 RMS(Int)= 0.0018578609 Iter 2: RMS(Cart)= 0.0002745856 RMS(Int)= 0.0002346094 Iter 3: RMS(Cart)= 0.0000271860 RMS(Int)= 0.0000205270 Iter 4: RMS(Cart)= 0.0000028652 RMS(Int)= 0.0000027927 Iter 5: RMS(Cart)= 0.0000003020 RMS(Int)= 0.0000002407 Iter 6: RMS(Cart)= 0.0000000331 RMS(Int)= 0.0000000331 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00224194 0.00000500 NO RMS gradient 0.00113226 0.00010000 NO MAX gradient 0.00369806 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.17680045 0.00400000 NO .................................................... Max(Bonds) 0.0068 Max(Angles) 1.72 Max(Dihed) 10.13 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5264 0.000027 -0.0005 1.5259 2. B(S 2,C 0) 1.8467 -0.000011 0.0008 1.8476 3. B(H 3,S 2) 1.3604 -0.000078 0.0001 1.3605 4. B(N 4,C 1) 1.3800 0.001745 -0.0068 1.3732 5. B(C 5,N 4) 1.4609 0.000474 -0.0021 1.4588 6. B(O 6,C 1) 1.2317 0.002937 0.0019 1.2336 7. B(H 7,C 5) 1.1021 -0.000135 0.0002 1.1022 8. B(H 8,C 5) 1.0966 -0.000004 -0.0001 1.0965 9. B(H 9,C 5) 1.0975 0.000102 -0.0002 1.0973 10. B(H 10,C 0) 1.0953 0.000027 0.0001 1.0954 11. B(H 11,C 0) 1.1004 -0.000149 -0.0001 1.1003 12. B(H 12,N 4) 1.0178 0.000138 -0.0011 1.0167 13. A(C 1,C 0,H 11) 111.92 -0.000135 0.25 112.17 14. A(C 1,C 0,S 2) 114.22 0.000171 0.07 114.30 15. A(S 2,C 0,H 10) 109.37 -0.000164 0.02 109.39 16. A(C 1,C 0,H 10) 107.82 0.000064 -0.24 107.59 17. A(H 10,C 0,H 11) 108.35 -0.000015 0.08 108.43 18. A(S 2,C 0,H 11) 105.00 0.000066 -0.18 104.83 19. A(N 4,C 1,O 6) 122.44 -0.001618 0.03 122.47 20. A(C 0,C 1,N 4) 115.58 -0.000375 0.26 115.85 21. A(C 0,C 1,O 6) 121.84 0.001962 -0.32 121.52 22. A(C 0,S 2,H 3) 95.56 0.000053 -0.02 95.54 23. A(C 5,N 4,H 12) 115.14 -0.000422 1.25 116.39 24. A(C 1,N 4,H 12) 115.62 0.000581 1.72 117.34 25. A(C 1,N 4,C 5) 118.25 -0.002181 1.52 119.77 26. A(N 4,C 5,H 7) 112.83 0.000619 -0.47 112.37 27. A(H 8,C 5,H 9) 108.81 -0.000156 0.27 109.08 28. A(H 7,C 5,H 9) 109.66 0.000134 0.05 109.71 29. A(N 4,C 5,H 9) 108.66 -0.000433 0.17 108.83 30. A(H 7,C 5,H 8) 107.80 -0.000122 -0.11 107.69 31. A(N 4,C 5,H 8) 108.99 -0.000061 0.12 109.11 32. D(N 4,C 1,C 0,H 11) 49.10 0.000747 -2.18 46.92 33. D(N 4,C 1,C 0,S 2) -70.04 0.000639 -2.20 -72.24 34. D(O 6,C 1,C 0,H 10) -15.94 0.000131 -0.48 -16.43 35. D(N 4,C 1,C 0,H 10) 168.17 0.000690 -2.09 166.08 36. D(O 6,C 1,C 0,H 11) -135.02 0.000188 -0.57 -135.59 37. D(O 6,C 1,C 0,S 2) 105.84 0.000079 -0.59 105.26 38. D(H 3,S 2,C 0,C 1) -70.51 -0.000721 3.14 -67.37 39. D(H 3,S 2,C 0,H 11) 166.52 -0.000703 2.91 169.42 40. D(H 3,S 2,C 0,H 10) 50.42 -0.000644 2.90 53.32 41. D(H 12,N 4,C 1,O 6) 151.15 -0.003298 7.92 159.07 42. D(H 12,N 4,C 1,C 0) -33.00 -0.003698 10.13 -22.87 43. D(C 5,N 4,C 1,O 6) 8.72 -0.000144 1.72 10.44 44. D(C 5,N 4,C 1,C 0) -175.42 -0.000544 3.93 -171.50 45. D(H 7,C 5,N 4,H 12) -78.10 0.001344 -3.23 -81.33 46. D(H 7,C 5,N 4,C 1) 64.50 -0.001425 3.18 67.68 47. D(H 9,C 5,N 4,H 12) 43.74 0.001616 -3.36 40.38 48. D(H 9,C 5,N 4,C 1) -173.66 -0.001153 3.05 -170.61 49. D(H 8,C 5,N 4,H 12) 162.18 0.001145 -2.87 159.31 50. D(H 8,C 5,N 4,C 1) -55.22 -0.001624 3.54 -51.68 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.100262 -0.231161 -0.196130 C 1.345109 0.240125 -0.064813 S -1.317073 1.124762 -0.503190 H -1.173998 1.708646 0.717255 N 1.950375 0.648921 -1.227648 C 3.379369 0.942211 -1.228832 O 1.911866 0.288397 1.029829 H 3.992868 0.039894 -1.072964 H 3.602850 1.641846 -0.414614 H 3.644251 1.409130 -2.185831 H -0.363551 -0.753274 0.730161 H -0.235271 -0.926691 -1.038012 H 1.567367 0.290493 -2.098611 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.189468291219783 -0.436830431391224 -0.370631501243766 1 C 6.0000 0 12.011 2.541887513104630 0.453770861013651 -0.122479348848396 2 S 16.0000 0 32.060 -2.488906545965877 2.125493025306195 -0.950891623348477 3 H 1.0000 0 1.008 -2.218534512489639 3.228872252248947 1.355416242171292 4 N 7.0000 0 14.007 3.685674397088039 1.226282914810475 -2.319918345975349 5 C 6.0000 0 12.011 6.386081766811714 1.780520773619796 -2.322155394798570 6 O 8.0000 0 15.999 3.612903894262632 0.544992085665907 1.946093898261112 7 H 1.0000 0 1.008 7.545426254891681 0.075388748382361 -2.027607302661957 8 H 1.0000 0 1.008 6.808399404309039 3.102638920054238 -0.783507275327863 9 H 1.0000 0 1.008 6.886635772002871 2.662869880568671 -4.130621392810467 10 H 1.0000 0 1.008 -0.687011942835833 -1.423481630208844 1.379803582255509 11 H 1.0000 0 1.008 -0.444596976085237 -1.751192007961343 -1.961558492927854 12 H 1.0000 0 1.008 2.961894835414841 0.548952483907545 -3.965800424705992 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.525927 0.000 0.000 S 1 2 0 1.847550 114.297 0.000 H 3 1 2 1.360469 95.545 292.635 N 2 1 3 1.373188 115.886 287.646 C 5 2 1 1.458782 119.493 188.261 O 2 1 3 1.233606 121.576 105.376 H 6 5 2 1.102203 112.367 67.698 H 6 5 2 1.096532 109.106 308.336 H 6 5 2 1.097280 108.828 189.413 H 1 2 3 1.095416 107.584 238.315 H 1 2 3 1.100343 112.166 119.153 H 5 2 1 1.016731 117.027 337.018 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.883584 0.000 0.000 S 1 2 0 3.491364 114.297 0.000 H 3 1 2 2.570915 95.545 292.635 N 2 1 3 2.594949 115.886 287.646 C 5 2 1 2.756698 119.493 188.261 O 2 1 3 2.331178 121.576 105.376 H 6 5 2 2.082862 112.367 67.698 H 6 5 2 2.072145 109.106 308.336 H 6 5 2 2.073558 108.828 189.413 H 1 2 3 2.070037 107.584 238.315 H 1 2 3 2.079347 112.166 119.153 H 5 2 1 1.921344 117.027 337.018 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.230e-04 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14887 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14887 Total number of batches ... 239 Average number of points per batch ... 62 Average number of grid points per atom ... 1145 Average number of shells per batch ... 67.00 (80.72%) Average number of basis functions per batch ... 134.68 (84.70%) Average number of large shells per batch ... 56.61 (84.50%) Average number of large basis fcns per batch ... 114.35 (84.91%) Maximum spatial batch extension ... 2.84, 4.09, 2.73 au Average spatial batch extension ... 0.19, 0.22, 0.20 au Time for grid setup = 0.104 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3298577661 0.000000000000 0.00302124 0.00010611 0.0250403 0.7000 1 -646.3308416538 -0.000983887719 0.00277959 0.00010255 0.0186018 0.7000 ***Turning on DIIS*** 2 -646.3315935357 -0.000751881868 0.00707439 0.00027025 0.0131379 0.0000 3 -646.3333543589 -0.001760823152 0.00197992 0.00005092 0.0009168 0.0000 4 -646.3333564243 -0.000002065448 0.00105386 0.00002828 0.0009277 0.0000 5 -646.3333574010 -0.000000976670 0.00025574 0.00000639 0.0013524 0.0000 6 -646.3333611705 -0.000003769539 0.00022035 0.00000617 0.0003201 0.0000 7 -646.3333616881 -0.000000517618 0.00005113 0.00000158 0.0001183 0.0000 8 -646.3333617356 -0.000000047453 0.00002108 0.00000074 0.0000853 0.0000 9 -646.3333617515 -0.000000015881 0.00001220 0.00000028 0.0000183 0.0000 10 -646.3333617553 -0.000000003777 0.00000589 0.00000013 0.0000081 0.0000 11 -646.3333617545 0.000000000796 0.00000092 0.00000003 0.0000017 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57577 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57577 Total number of batches ... 907 Average number of points per batch ... 63 Average number of grid points per atom ... 4429 Average number of shells per batch ... 64.62 (77.85%) Average number of basis functions per batch ... 130.23 (81.91%) Average number of large shells per batch ... 54.08 (83.69%) Average number of large basis fcns per batch ... 109.12 (83.79%) Maximum spatial batch extension ... 14.35, 16.05, 13.92 au Average spatial batch extension ... 0.19, 0.20, 0.18 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000150441 Integrated number of electrons ... 55.999973966 Previous integrated no of electrons ... 56.000873493 Total Energy : -646.33321132 Eh -17587.62082 eV Last Energy change ... -4.1265e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.6350e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 10 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.333211317471 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000455474 0.000529932 -0.001122200 2 C : -0.002468985 -0.002159067 -0.001929174 3 S : 0.000430912 0.000372452 -0.000129271 4 H : -0.000563064 -0.000426780 0.000146965 5 N : -0.004177011 0.007803329 -0.001004299 6 C : 0.001041491 -0.002330661 -0.000057801 7 O : 0.003214454 -0.000756185 0.002898429 8 H : -0.000061024 0.000146946 0.000442353 9 H : 0.000147533 -0.000107108 -0.000066424 10 H : -0.000377587 0.000257467 -0.000043388 11 H : 0.000045088 0.000456481 0.000348231 12 H : -0.000400678 -0.000446318 0.000484191 13 H : 0.002713398 -0.003340490 0.000032386 Norm of the cartesian gradient ... 0.011923917 RMS gradient ... 0.001909355 MAX gradient ... 0.007803329 ------- TIMINGS ------- Total SCF gradient time ... 3.409 sec One electron gradient .... 0.047 sec ( 1.4%) Prescreening matrices .... 0.051 sec ( 1.5%) RI-J Coulomb gradient .... 0.411 sec ( 12.1%) XC gradient .... 2.163 sec ( 63.4%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.333211317 Eh Current gradient norm .... 0.011923917 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.902822676 Lowest eigenvalues of augmented Hessian: -0.001924373 0.003397975 0.009433251 0.010554063 0.015207276 Length of the computed step .... 0.476298450 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001924 iter: 1 x= -0.004114 g= 62.494621 f(x)= 0.136860 iter: 2 x= -0.005840 g= 27.018594 f(x)= 0.046626 iter: 3 x= -0.006458 g= 16.456413 f(x)= 0.010176 iter: 4 x= -0.006512 g= 14.083792 f(x)= 0.000760 iter: 5 x= -0.006513 g= 13.899908 f(x)= 0.000005 iter: 6 x= -0.006513 g= 13.898699 f(x)= 0.000000 iter: 7 x= -0.006513 g= 13.898699 f(x)= -0.000000 The output lambda is .... -0.006513 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0509417003 RMS(Int)= 0.0426182630 Iter 1: RMS(Cart)= 0.0022538894 RMS(Int)= 0.0018195626 Iter 2: RMS(Cart)= 0.0001874319 RMS(Int)= 0.0001891858 Iter 3: RMS(Cart)= 0.0000165643 RMS(Int)= 0.0000145661 Iter 4: RMS(Cart)= 0.0000016862 RMS(Int)= 0.0000018645 Iter 5: RMS(Cart)= 0.0000001593 RMS(Int)= 0.0000001386 Iter 6: RMS(Cart)= 0.0000000163 RMS(Int)= 0.0000000181 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00151204 0.00000500 NO RMS gradient 0.00095510 0.00010000 NO MAX gradient 0.00401902 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.16300119 0.00400000 NO .................................................... Max(Bonds) 0.0063 Max(Angles) 1.59 Max(Dihed) 9.34 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5259 -0.000088 -0.0000 1.5259 2. B(S 2,C 0) 1.8476 0.000046 0.0006 1.8482 3. B(H 3,S 2) 1.3605 -0.000118 0.0003 1.3608 4. B(N 4,C 1) 1.3732 0.000990 -0.0063 1.3668 5. B(C 5,N 4) 1.4588 0.000330 -0.0023 1.4565 6. B(O 6,C 1) 1.2336 0.004019 -0.0008 1.2328 7. B(H 7,C 5) 1.1022 -0.000093 0.0002 1.1024 8. B(H 8,C 5) 1.0965 -0.000083 0.0002 1.0967 9. B(H 9,C 5) 1.0973 0.000054 -0.0002 1.0971 10. B(H 10,C 0) 1.0954 0.000065 -0.0000 1.0954 11. B(H 11,C 0) 1.1003 -0.000036 -0.0002 1.1002 12. B(H 12,N 4) 1.0167 0.000126 -0.0011 1.0156 13. A(C 1,C 0,H 11) 112.17 0.000235 0.08 112.25 14. A(C 1,C 0,S 2) 114.30 0.000456 -0.04 114.25 15. A(S 2,C 0,H 10) 109.39 -0.000277 0.13 109.53 16. A(C 1,C 0,H 10) 107.58 -0.000205 -0.12 107.47 17. A(H 10,C 0,H 11) 108.43 -0.000068 0.13 108.57 18. A(S 2,C 0,H 11) 104.83 -0.000168 -0.18 104.65 19. A(N 4,C 1,O 6) 122.50 -0.001404 0.21 122.71 20. A(C 0,C 1,N 4) 115.89 0.000292 0.16 116.05 21. A(C 0,C 1,O 6) 121.58 0.001122 -0.27 121.31 22. A(C 0,S 2,H 3) 95.54 0.000122 -0.04 95.50 23. A(C 5,N 4,H 12) 116.05 -0.000924 1.49 117.54 24. A(C 1,N 4,H 12) 117.03 0.001215 1.47 118.50 25. A(C 1,N 4,C 5) 119.49 -0.001633 1.59 121.09 26. A(N 4,C 5,H 7) 112.37 0.000111 -0.38 111.99 27. A(H 8,C 5,H 9) 109.08 0.000010 0.21 109.29 28. A(H 7,C 5,H 9) 109.71 0.000436 -0.11 109.61 29. A(N 4,C 5,H 9) 108.83 -0.000486 0.21 109.04 30. A(H 7,C 5,H 8) 107.69 -0.000261 0.02 107.71 31. A(N 4,C 5,H 8) 109.11 0.000193 0.06 109.17 32. D(N 4,C 1,C 0,H 11) 46.80 0.000219 -0.73 46.06 33. D(N 4,C 1,C 0,S 2) -72.35 -0.000063 -0.55 -72.90 34. D(O 6,C 1,C 0,H 10) -16.31 0.000389 -1.87 -18.18 35. D(N 4,C 1,C 0,H 10) 165.96 0.000142 -0.60 165.36 36. D(O 6,C 1,C 0,H 11) -135.47 0.000466 -2.01 -137.48 37. D(O 6,C 1,C 0,S 2) 105.38 0.000184 -1.82 103.56 38. D(H 3,S 2,C 0,C 1) -67.37 -0.000405 4.06 -63.30 39. D(H 3,S 2,C 0,H 11) 169.42 -0.000859 4.11 173.53 40. D(H 3,S 2,C 0,H 10) 53.32 -0.000563 3.98 57.30 41. D(H 12,N 4,C 1,O 6) 159.31 -0.002282 9.34 168.65 42. D(H 12,N 4,C 1,C 0) -22.98 -0.001970 7.10 -15.89 43. D(C 5,N 4,C 1,O 6) 10.55 0.000563 1.76 12.31 44. D(C 5,N 4,C 1,C 0) -171.74 0.000876 -0.49 -172.22 45. D(H 7,C 5,N 4,H 12) -81.35 0.000911 -3.57 -84.92 46. D(H 7,C 5,N 4,C 1) 67.70 -0.001258 3.96 71.65 47. D(H 9,C 5,N 4,H 12) 40.36 0.001199 -3.80 36.56 48. D(H 9,C 5,N 4,C 1) -170.59 -0.000971 3.72 -166.86 49. D(H 8,C 5,N 4,H 12) 159.29 0.001039 -3.39 155.90 50. D(H 8,C 5,N 4,C 1) -51.66 -0.001131 4.13 -47.53 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.097698 -0.250353 -0.189408 C 1.343718 0.231426 -0.052950 S -1.320279 1.096010 -0.518648 H -1.118495 1.746364 0.659489 N 1.956109 0.623802 -1.210219 C 3.378568 0.936262 -1.229392 O 1.884090 0.326504 1.051001 H 4.001136 0.032053 -1.129115 H 3.613266 1.597959 -0.386871 H 3.620159 1.447180 -2.169681 H -0.361711 -0.765205 0.740690 H -0.224665 -0.952580 -1.026730 H 1.529702 0.353877 -2.091565 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.184623245047832 -0.473099032046990 -0.357929647463907 1 C 6.0000 0 12.011 2.539258588112117 0.437331873201641 -0.100061816700648 2 S 16.0000 0 32.060 -2.494964905977472 2.071157992516038 -0.980103053348989 3 H 1.0000 0 1.008 -2.113649208287350 3.300150096272886 1.246253695297104 4 N 7.0000 0 14.007 3.696510863923991 1.178815830010350 -2.286982714076072 5 C 6.0000 0 12.011 6.384567450944711 1.769278673900370 -2.323214834533517 6 O 8.0000 0 15.999 3.560415029762498 0.617002726187270 1.986104579474373 7 H 1.0000 0 1.008 7.561051006704807 0.060572260190897 -2.133718098175400 8 H 1.0000 0 1.008 6.828083791345357 3.019704376920408 -0.731080466141941 9 H 1.0000 0 1.008 6.841108540884602 2.734774559759521 -4.100103274855997 10 H 1.0000 0 1.008 -0.683535296299534 -1.446027721672623 1.399701420571070 11 H 1.0000 0 1.008 -0.424554924273473 -1.800115055809599 -1.940237779439402 12 H 1.0000 0 1.008 2.890717877496655 0.668731296586207 -3.952485390567453 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.525914 0.000 0.000 S 1 2 0 1.848187 114.255 0.000 H 3 1 2 1.360766 95.500 296.700 N 2 1 3 1.366841 115.986 287.289 C 5 2 1 1.456498 120.683 188.007 O 2 1 3 1.232782 121.231 103.372 H 6 5 2 1.102379 111.987 71.692 H 6 5 2 1.096708 109.167 312.509 H 6 5 2 1.097063 109.042 193.173 H 1 2 3 1.095380 107.466 238.259 H 1 2 3 1.100159 112.248 118.960 H 5 2 1 1.015605 118.056 344.442 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.883559 0.000 0.000 S 1 2 0 3.492567 114.255 0.000 H 3 1 2 2.571476 95.500 296.700 N 2 1 3 2.582955 115.986 287.289 C 5 2 1 2.752382 120.683 188.007 O 2 1 3 2.329621 121.231 103.372 H 6 5 2 2.083195 111.987 71.692 H 6 5 2 2.072478 109.167 312.509 H 6 5 2 2.073148 109.042 193.173 H 1 2 3 2.069969 107.466 238.259 H 1 2 3 2.078999 112.248 118.960 H 5 2 1 1.919215 118.056 344.442 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.234e-04 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.026 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14891 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14891 Total number of batches ... 241 Average number of points per batch ... 61 Average number of grid points per atom ... 1145 Average number of shells per batch ... 67.28 (81.06%) Average number of basis functions per batch ... 135.28 (85.08%) Average number of large shells per batch ... 57.03 (84.77%) Average number of large basis fcns per batch ... 115.22 (85.17%) Maximum spatial batch extension ... 4.00, 4.47, 3.29 au Average spatial batch extension ... 0.21, 0.23, 0.21 au Time for grid setup = 0.106 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3305523474 0.000000000000 0.00199369 0.00009525 0.0248461 0.7000 1 -646.3315871275 -0.001034780120 0.00178401 0.00009290 0.0184794 0.7000 ***Turning on DIIS*** 2 -646.3323813917 -0.000794264236 0.00452072 0.00024726 0.0130645 0.0000 3 -646.3342429797 -0.001861588006 0.00133471 0.00003106 0.0014958 0.0000 4 -646.3342507859 -0.000007806208 0.00059461 0.00001997 0.0004817 0.0000 5 -646.3342515665 -0.000000780593 0.00037492 0.00000832 0.0007686 0.0000 6 -646.3342527180 -0.000001151488 0.00009865 0.00000289 0.0002918 0.0000 7 -646.3342528743 -0.000000156264 0.00002482 0.00000086 0.0001207 0.0000 8 -646.3342529041 -0.000000029882 0.00001404 0.00000036 0.0000279 0.0000 9 -646.3342529057 -0.000000001509 0.00000736 0.00000018 0.0000094 0.0000 10 -646.3342529065 -0.000000000868 0.00000275 0.00000008 0.0000031 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57547 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57547 Total number of batches ... 905 Average number of points per batch ... 63 Average number of grid points per atom ... 4427 Average number of shells per batch ... 64.11 (77.24%) Average number of basis functions per batch ... 129.26 (81.30%) Average number of large shells per batch ... 53.52 (83.48%) Average number of large basis fcns per batch ... 108.10 (83.63%) Maximum spatial batch extension ... 14.35, 16.05, 13.92 au Average spatial batch extension ... 0.20, 0.21, 0.20 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000119328 Integrated number of electrons ... 55.999927114 Previous integrated no of electrons ... 56.001996148 Total Energy : -646.33413357 Eh -17587.64591 eV Last Energy change ... 3.6936e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5460e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 8 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.334133574979 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000802791 0.001283339 -0.000438728 2 C : 0.001221278 -0.006378787 -0.002803019 3 S : -0.000173066 0.000412665 -0.000121862 4 H : -0.000423249 -0.000316025 0.000118775 5 N : -0.003893119 0.006602519 0.001600763 6 C : 0.000784553 -0.001589750 -0.000662245 7 O : 0.000389094 0.001845482 0.001237702 8 H : -0.000221951 -0.000146150 0.000568082 9 H : 0.000276902 -0.000281629 -0.000021629 10 H : -0.000352050 0.000073222 0.000010525 11 H : 0.000187009 0.000335955 0.000271525 12 H : -0.000279514 -0.000202009 0.000372467 13 H : 0.001681323 -0.001638832 -0.000132354 Norm of the cartesian gradient ... 0.011388618 RMS gradient ... 0.001823638 MAX gradient ... 0.006602519 ------- TIMINGS ------- Total SCF gradient time ... 3.264 sec One electron gradient .... 0.053 sec ( 1.6%) Prescreening matrices .... 0.051 sec ( 1.6%) RI-J Coulomb gradient .... 0.408 sec ( 12.5%) XC gradient .... 2.293 sec ( 70.3%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.334133575 Eh Current gradient norm .... 0.011388618 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.912445772 Lowest eigenvalues of augmented Hessian: -0.001314862 0.003334269 0.006692762 0.010456323 0.016652945 Length of the computed step .... 0.448462428 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001315 iter: 1 x= -0.002833 g= 73.217885 f(x)= 0.111119 iter: 2 x= -0.003856 g= 34.107987 f(x)= 0.034900 iter: 3 x= -0.004140 g= 22.627320 f(x)= 0.006428 iter: 4 x= -0.004156 g= 20.405014 f(x)= 0.000323 iter: 5 x= -0.004156 g= 20.290137 f(x)= 0.000001 iter: 6 x= -0.004156 g= 20.289813 f(x)= 0.000000 iter: 7 x= -0.004156 g= 20.289813 f(x)= 0.000000 The output lambda is .... -0.004156 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0349231135 RMS(Int)= 0.0425247162 Iter 1: RMS(Cart)= 0.0020755499 RMS(Int)= 0.0012668608 Iter 2: RMS(Cart)= 0.0001723087 RMS(Int)= 0.0001243221 Iter 3: RMS(Cart)= 0.0000128578 RMS(Int)= 0.0000077404 Iter 4: RMS(Cart)= 0.0000012360 RMS(Int)= 0.0000009514 Iter 5: RMS(Cart)= 0.0000000948 RMS(Int)= 0.0000000567 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00092226 0.00000500 NO RMS gradient 0.00070493 0.00010000 NO MAX gradient 0.00197845 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.15530915 0.00400000 NO .................................................... Max(Bonds) 0.0020 Max(Angles) 1.39 Max(Dihed) 8.90 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5259 -0.000594 0.0011 1.5270 2. B(S 2,C 0) 1.8482 0.000478 -0.0004 1.8478 3. B(H 3,S 2) 1.3608 -0.000128 0.0004 1.3612 4. B(N 4,C 1) 1.3668 -0.001078 -0.0020 1.3648 5. B(C 5,N 4) 1.4565 0.000066 -0.0020 1.4545 6. B(O 6,C 1) 1.2328 0.001423 0.0011 1.2339 7. B(H 7,C 5) 1.1024 0.000048 -0.0000 1.1024 8. B(H 8,C 5) 1.0967 -0.000124 0.0004 1.0971 9. B(H 9,C 5) 1.0971 -0.000057 -0.0000 1.0970 10. B(H 10,C 0) 1.0954 0.000028 -0.0000 1.0953 11. B(H 11,C 0) 1.1002 -0.000122 -0.0000 1.1001 12. B(H 12,N 4) 1.0156 -0.000157 -0.0007 1.0149 13. A(C 1,C 0,H 11) 112.25 0.000005 0.04 112.28 14. A(C 1,C 0,S 2) 114.26 0.001114 -0.26 113.99 15. A(S 2,C 0,H 10) 109.53 -0.000351 0.19 109.72 16. A(C 1,C 0,H 10) 107.47 -0.000500 0.03 107.49 17. A(H 10,C 0,H 11) 108.57 0.000062 0.16 108.73 18. A(S 2,C 0,H 11) 104.66 -0.000360 -0.12 104.53 19. A(N 4,C 1,O 6) 122.66 -0.000912 0.28 122.94 20. A(C 0,C 1,N 4) 115.99 0.000711 -0.10 115.88 21. A(C 0,C 1,O 6) 121.23 0.000126 -0.26 120.97 22. A(C 0,S 2,H 3) 95.50 0.000138 -0.06 95.44 23. A(C 5,N 4,H 12) 117.11 -0.000877 1.39 118.50 24. A(C 1,N 4,H 12) 118.06 0.001196 1.05 119.10 25. A(C 1,N 4,C 5) 120.68 -0.001035 1.34 122.03 26. A(N 4,C 5,H 7) 111.99 -0.000459 -0.19 111.80 27. A(H 8,C 5,H 9) 109.29 0.000084 0.10 109.39 28. A(H 7,C 5,H 9) 109.61 0.000549 -0.21 109.40 29. A(N 4,C 5,H 9) 109.04 -0.000335 0.20 109.25 30. A(H 7,C 5,H 8) 107.71 -0.000270 0.12 107.83 31. A(N 4,C 5,H 8) 109.17 0.000445 -0.03 109.13 32. D(N 4,C 1,C 0,H 11) 46.25 0.000923 -3.16 43.09 33. D(N 4,C 1,C 0,S 2) -72.71 0.000593 -2.84 -75.55 34. D(O 6,C 1,C 0,H 10) -18.37 -0.000561 0.26 -18.11 35. D(N 4,C 1,C 0,H 10) 165.55 0.000680 -2.92 162.62 36. D(O 6,C 1,C 0,H 11) -137.67 -0.000318 0.03 -137.64 37. D(O 6,C 1,C 0,S 2) 103.37 -0.000648 0.34 103.71 38. D(H 3,S 2,C 0,C 1) -63.30 -0.000255 4.32 -58.98 39. D(H 3,S 2,C 0,H 11) 173.53 -0.000681 4.53 178.06 40. D(H 3,S 2,C 0,H 10) 57.30 -0.000402 4.31 61.61 41. D(H 12,N 4,C 1,O 6) 168.42 -0.000147 4.32 172.74 42. D(H 12,N 4,C 1,C 0) -15.56 -0.001362 8.90 -6.66 43. D(C 5,N 4,C 1,O 6) 11.99 0.001978 -3.70 8.28 44. D(C 5,N 4,C 1,C 0) -171.99 0.000764 0.88 -171.11 45. D(H 7,C 5,N 4,H 12) -84.96 0.000596 -3.52 -88.47 46. D(H 7,C 5,N 4,C 1) 71.69 -0.001039 4.34 76.03 47. D(H 9,C 5,N 4,H 12) 36.52 0.000760 -3.76 32.76 48. D(H 9,C 5,N 4,C 1) -166.83 -0.000876 4.09 -162.73 49. D(H 8,C 5,N 4,H 12) 155.86 0.000926 -3.53 152.33 50. D(H 8,C 5,N 4,C 1) -47.49 -0.000709 4.32 -43.17 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.097623 -0.258842 -0.185008 C 1.333629 0.253520 -0.041294 S -1.340751 1.067547 -0.516120 H -1.082475 1.772798 0.619140 N 1.963752 0.598719 -1.201664 C 3.380352 0.927402 -1.230360 O 1.868787 0.345837 1.066631 H 4.011249 0.026072 -1.161128 H 3.617791 1.570252 -0.373648 H 3.608856 1.461547 -2.160937 H -0.354346 -0.782732 0.742040 H -0.207982 -0.957361 -1.027715 H 1.502660 0.398542 -2.083337 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.184480238241376 -0.489141366190181 -0.349614309470932 1 C 6.0000 0 12.011 2.520193784292998 0.479084091210046 -0.078034731671804 2 S 16.0000 0 32.060 -2.533652921372951 2.017372206263965 -0.975324629897404 3 H 1.0000 0 1.008 -2.045581455504185 3.350102087687077 1.170004610180125 4 N 7.0000 0 14.007 3.710953736381362 1.131414305283040 -2.270816212392890 5 C 6.0000 0 12.011 6.387939833932058 1.752535801568461 -2.325043648232911 6 O 8.0000 0 15.999 3.531495169393786 0.653537468311227 2.015640354118944 7 H 1.0000 0 1.008 7.580162372206795 0.049268683775859 -2.194213174392744 8 H 1.0000 0 1.008 6.836635138896036 2.967345533559206 -0.706093209552840 9 H 1.0000 0 1.008 6.819750303796665 2.761922916171472 -4.083578506624158 10 H 1.0000 0 1.008 -0.669617366067301 -1.479148196792329 1.402252087310648 11 H 1.0000 0 1.008 -0.393028495784014 -1.809151018065132 -1.942100083721907 12 H 1.0000 0 1.008 2.839615707359203 0.753135363233663 -3.936935925612907 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.526975 0.000 0.000 S 1 2 0 1.847786 113.991 0.000 H 3 1 2 1.361212 95.440 301.023 N 2 1 3 1.364799 115.951 284.179 C 5 2 1 1.454514 121.573 188.463 O 2 1 3 1.233861 121.074 103.987 H 6 5 2 1.102370 111.801 76.071 H 6 5 2 1.097082 109.135 316.871 H 6 5 2 1.097040 109.246 197.308 H 1 2 3 1.095347 107.488 238.176 H 1 2 3 1.100120 112.282 118.640 H 5 2 1 1.014901 118.617 352.963 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.885564 0.000 0.000 S 1 2 0 3.491810 113.991 0.000 H 3 1 2 2.572318 95.440 301.023 N 2 1 3 2.579096 115.951 284.179 C 5 2 1 2.748634 121.573 188.463 O 2 1 3 2.331660 121.074 103.987 H 6 5 2 2.083178 111.801 76.071 H 6 5 2 2.073184 109.135 316.871 H 6 5 2 2.073106 109.246 197.308 H 1 2 3 2.069905 107.488 238.176 H 1 2 3 2.078925 112.282 118.640 H 5 2 1 1.917884 118.617 352.963 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.266e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.007 sec Total time needed ... 0.030 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14895 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14895 Total number of batches ... 240 Average number of points per batch ... 62 Average number of grid points per atom ... 1146 Average number of shells per batch ... 66.90 (80.61%) Average number of basis functions per batch ... 134.52 (84.60%) Average number of large shells per batch ... 56.74 (84.81%) Average number of large basis fcns per batch ... 114.42 (85.06%) Maximum spatial batch extension ... 2.87, 4.30, 3.04 au Average spatial batch extension ... 0.19, 0.22, 0.20 au Time for grid setup = 0.104 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3327612570 0.000000000000 0.00436427 0.00012125 0.0197061 0.7000 1 -646.3333686296 -0.000607372594 0.00423547 0.00011626 0.0146886 0.7000 ***Turning on DIIS*** 2 -646.3338360294 -0.000467399830 0.01121507 0.00030367 0.0103818 0.0000 3 -646.3349340887 -0.001098059349 0.00191179 0.00004296 0.0009249 0.0000 4 -646.3349381485 -0.000004059814 0.00054115 0.00001721 0.0004917 0.0000 5 -646.3349381417 0.000000006842 0.00032480 0.00000728 0.0008478 0.0000 6 -646.3349397245 -0.000001582816 0.00008866 0.00000313 0.0001302 0.0000 7 -646.3349397694 -0.000000044926 0.00002959 0.00000079 0.0000724 0.0000 8 -646.3349397821 -0.000000012656 0.00000684 0.00000026 0.0000256 0.0000 9 -646.3349397850 -0.000000002878 0.00000273 0.00000010 0.0000049 0.0000 10 -646.3349397818 0.000000003162 0.00000165 0.00000004 0.0000030 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57538 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57538 Total number of batches ... 907 Average number of points per batch ... 63 Average number of grid points per atom ... 4426 Average number of shells per batch ... 64.08 (77.20%) Average number of basis functions per batch ... 129.21 (81.26%) Average number of large shells per batch ... 53.49 (83.47%) Average number of large basis fcns per batch ... 107.99 (83.58%) Maximum spatial batch extension ... 14.35, 16.56, 13.92 au Average spatial batch extension ... 0.20, 0.21, 0.19 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000180311 Integrated number of electrons ... 55.999880016 Previous integrated no of electrons ... 56.003066069 Total Energy : -646.33475947 Eh -17587.66294 eV Last Energy change ... -1.0762e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.7657e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 8 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.334759471781 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000948617 -0.000807704 -0.000333743 2 C : -0.000989849 0.000646930 -0.002924271 3 S : -0.000078171 -0.000145544 0.000043375 4 H : -0.000111958 -0.000130440 0.000076251 5 N : -0.001755928 0.003624141 0.000984065 6 C : 0.000658871 -0.001341642 -0.000898768 7 O : 0.001038021 -0.000340377 0.002546095 8 H : -0.000177227 -0.000191442 0.000382176 9 H : 0.000105460 -0.000200774 0.000074546 10 H : -0.000243965 -0.000120097 0.000011081 11 H : 0.000089874 0.000120003 0.000127420 12 H : -0.000575396 -0.000165139 0.000113298 13 H : 0.001091651 -0.000947914 -0.000201524 Norm of the cartesian gradient ... 0.006516725 RMS gradient ... 0.001043511 MAX gradient ... 0.003624141 ------- TIMINGS ------- Total SCF gradient time ... 3.180 sec One electron gradient .... 0.047 sec ( 1.5%) Prescreening matrices .... 0.051 sec ( 1.6%) RI-J Coulomb gradient .... 0.407 sec ( 12.8%) XC gradient .... 2.214 sec ( 69.6%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.334759472 Eh Current gradient norm .... 0.006516725 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.950289488 Lowest eigenvalues of augmented Hessian: -0.000695603 0.003387885 0.005129844 0.010491660 0.016692875 Length of the computed step .... 0.327655705 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000696 iter: 1 x= -0.001098 g= 43.187725 f(x)= 0.017358 iter: 2 x= -0.001157 g= 33.784124 f(x)= 0.001996 iter: 3 x= -0.001158 g= 32.645669 f(x)= 0.000034 iter: 4 x= -0.001158 g= 32.626136 f(x)= 0.000000 iter: 5 x= -0.001158 g= 32.626130 f(x)= 0.000000 The output lambda is .... -0.001158 (5 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0512446550 RMS(Int)= 0.8801419833 Iter 1: RMS(Cart)= 0.0023372868 RMS(Int)= 0.0014799196 Iter 2: RMS(Cart)= 0.0001027721 RMS(Int)= 0.0001034597 Iter 3: RMS(Cart)= 0.0000088820 RMS(Int)= 0.0000060072 Iter 4: RMS(Cart)= 0.0000007782 RMS(Int)= 0.0000007102 Iter 5: RMS(Cart)= 0.0000000608 RMS(Int)= 0.0000000384 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00062590 0.00000500 NO RMS gradient 0.00064950 0.00010000 NO MAX gradient 0.00271253 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.11462473 0.00400000 NO .................................................... Max(Bonds) 0.0019 Max(Angles) 1.44 Max(Dihed) 6.57 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5270 0.000130 0.0009 1.5278 2. B(S 2,C 0) 1.8478 -0.000076 -0.0001 1.8477 3. B(H 3,S 2) 1.3612 -0.000044 0.0004 1.3617 4. B(N 4,C 1) 1.3648 -0.000259 -0.0018 1.3630 5. B(C 5,N 4) 1.4545 -0.000071 -0.0019 1.4526 6. B(O 6,C 1) 1.2339 0.002713 -0.0004 1.2335 7. B(H 7,C 5) 1.1024 0.000082 -0.0003 1.1021 8. B(H 8,C 5) 1.0971 -0.000034 0.0004 1.0975 9. B(H 9,C 5) 1.0970 -0.000123 0.0002 1.0973 10. B(H 10,C 0) 1.0953 0.000030 -0.0000 1.0953 11. B(H 11,C 0) 1.1001 0.000075 -0.0002 1.0999 12. B(H 12,N 4) 1.0149 -0.000135 -0.0005 1.0144 13. A(C 1,C 0,H 11) 112.28 0.000490 -0.08 112.20 14. A(C 1,C 0,S 2) 113.99 0.000703 -0.37 113.62 15. A(S 2,C 0,H 10) 109.71 -0.000255 0.25 109.97 16. A(C 1,C 0,H 10) 107.49 -0.000422 0.10 107.59 17. A(H 10,C 0,H 11) 108.73 -0.000065 0.21 108.95 18. A(S 2,C 0,H 11) 104.54 -0.000476 -0.08 104.46 19. A(N 4,C 1,O 6) 122.97 0.000008 0.18 123.15 20. A(C 0,C 1,N 4) 115.95 0.000807 -0.15 115.81 21. A(C 0,C 1,O 6) 121.07 -0.000813 0.06 121.13 22. A(C 0,S 2,H 3) 95.44 -0.000032 -0.05 95.39 23. A(C 5,N 4,H 12) 118.03 -0.000861 1.44 119.47 24. A(C 1,N 4,H 12) 118.62 0.000785 0.96 119.58 25. A(C 1,N 4,C 5) 121.57 -0.000270 1.15 122.73 26. A(N 4,C 5,H 7) 111.80 -0.000425 -0.10 111.70 27. A(H 8,C 5,H 9) 109.39 0.000190 0.03 109.43 28. A(H 7,C 5,H 9) 109.40 0.000367 -0.24 109.16 29. A(N 4,C 5,H 9) 109.25 -0.000196 0.21 109.45 30. A(H 7,C 5,H 8) 107.83 -0.000105 0.15 107.98 31. A(N 4,C 5,H 8) 109.13 0.000182 -0.05 109.09 32. D(N 4,C 1,C 0,H 11) 42.82 -0.000328 -1.47 41.35 33. D(N 4,C 1,C 0,S 2) -75.82 -0.000565 -1.05 -76.87 34. D(O 6,C 1,C 0,H 10) -17.84 0.000457 -1.53 -19.37 35. D(N 4,C 1,C 0,H 10) 162.35 -0.000391 -1.20 161.16 36. D(O 6,C 1,C 0,H 11) -137.37 0.000519 -1.81 -139.18 37. D(O 6,C 1,C 0,S 2) 103.99 0.000283 -1.39 102.60 38. D(H 3,S 2,C 0,C 1) -58.98 0.000169 3.44 -55.54 39. D(H 3,S 2,C 0,H 11) 178.05 -0.000530 3.83 181.88 40. D(H 3,S 2,C 0,H 10) 61.61 -0.000084 3.50 65.11 41. D(H 12,N 4,C 1,O 6) 173.16 -0.000607 6.57 179.73 42. D(H 12,N 4,C 1,C 0) -7.04 0.000257 5.31 -1.73 43. D(C 5,N 4,C 1,O 6) 8.66 0.000998 -3.13 5.53 44. D(C 5,N 4,C 1,C 0) -171.54 0.001861 -4.39 -175.92 45. D(H 7,C 5,N 4,H 12) -88.52 0.000493 -4.09 -92.61 46. D(H 7,C 5,N 4,C 1) 76.07 -0.000858 5.47 81.54 47. D(H 9,C 5,N 4,H 12) 32.72 0.000545 -4.32 28.40 48. D(H 9,C 5,N 4,C 1) -162.69 -0.000805 5.24 -157.45 49. D(H 8,C 5,N 4,H 12) 152.28 0.000768 -4.18 148.10 50. D(H 8,C 5,N 4,C 1) -43.13 -0.000582 5.38 -37.75 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.103100 -0.273569 -0.179061 C 1.334087 0.224286 -0.034507 S -1.321595 1.072105 -0.523099 H -0.997666 1.820054 0.567664 N 1.973310 0.535383 -1.197370 C 3.370172 0.932869 -1.226949 O 1.857585 0.345945 1.075732 H 4.042826 0.060414 -1.195229 H 3.584126 1.557683 -0.350445 H 3.567577 1.506696 -2.141150 H -0.369116 -0.790649 0.749134 H -0.218576 -0.970744 -1.021904 H 1.484269 0.402827 -2.076214 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.194830301255736 -0.516970649285996 -0.338377096710030 1 C 6.0000 0 12.011 2.521059820242316 0.423839993700110 -0.065209022558218 2 S 16.0000 0 32.060 -2.497451950318603 2.025984119701315 -0.988514773061257 3 H 1.0000 0 1.008 -1.885315820011801 3.439403292686221 1.072728899280376 4 N 7.0000 0 14.007 3.729015223102166 1.011727368768453 -2.262700667636763 5 C 6.0000 0 12.011 6.368701820159054 1.762866385270550 -2.318598361918310 6 O 8.0000 0 15.999 3.510326416929938 0.653740987123127 2.032838118732639 7 H 1.0000 0 1.008 7.639834521966497 0.114165750869641 -2.258654651332339 8 H 1.0000 0 1.008 6.773016302827897 2.943594741320234 -0.662245057202290 9 H 1.0000 0 1.008 6.741743927658098 2.847243563593328 -4.046187800880459 10 H 1.0000 0 1.008 -0.697528729265548 -1.494109205249638 1.415657716931815 11 H 1.0000 0 1.008 -0.413048297360292 -1.834440807339910 -1.931118118449521 12 H 1.0000 0 1.008 2.804862634615088 0.761232334858941 -3.923476565156423 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.527830 0.000 0.000 S 1 2 0 1.847682 113.618 0.000 H 3 1 2 1.361661 95.394 304.467 N 2 1 3 1.362951 115.774 283.315 C 5 2 1 1.452616 122.061 184.330 O 2 1 3 1.233483 121.100 102.418 H 6 5 2 1.102111 111.698 81.584 H 6 5 2 1.097465 109.086 322.291 H 6 5 2 1.097274 109.455 202.589 H 1 2 3 1.095300 107.585 238.027 H 1 2 3 1.099896 112.198 118.216 H 5 2 1 1.014446 118.897 358.558 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.887179 0.000 0.000 S 1 2 0 3.491613 113.618 0.000 H 3 1 2 2.573167 95.394 304.467 N 2 1 3 2.575604 115.774 283.315 C 5 2 1 2.745046 122.061 184.330 O 2 1 3 2.330945 121.100 102.418 H 6 5 2 2.082687 111.698 81.584 H 6 5 2 2.073908 109.086 322.291 H 6 5 2 2.073548 109.455 202.589 H 1 2 3 2.069817 107.585 238.027 H 1 2 3 2.078502 112.198 118.216 H 5 2 1 1.917024 118.897 358.558 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.266e-04 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.029 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14889 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14889 Total number of batches ... 241 Average number of points per batch ... 61 Average number of grid points per atom ... 1145 Average number of shells per batch ... 67.28 (81.06%) Average number of basis functions per batch ... 135.16 (85.00%) Average number of large shells per batch ... 56.84 (84.49%) Average number of large basis fcns per batch ... 114.91 (85.02%) Maximum spatial batch extension ... 4.00, 4.45, 3.36 au Average spatial batch extension ... 0.22, 0.24, 0.21 au Time for grid setup = 0.106 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3322035038 0.000000000000 0.00183706 0.00008663 0.0197199 0.7000 1 -646.3331110604 -0.000907556528 0.00177555 0.00008224 0.0151111 0.7000 ***Turning on DIIS*** 2 -646.3338118037 -0.000700743324 0.00465986 0.00021681 0.0108899 0.0000 3 -646.3354601878 -0.001648384077 0.00078839 0.00002373 0.0010605 0.0000 4 -646.3354673323 -0.000007144486 0.00106321 0.00002549 0.0004036 0.0000 5 -646.3354687735 -0.000001441290 0.00029899 0.00000683 0.0004879 0.0000 6 -646.3354689574 -0.000000183878 0.00013804 0.00000325 0.0003903 0.0000 7 -646.3354692511 -0.000000293630 0.00003537 0.00000091 0.0000531 0.0000 8 -646.3354692595 -0.000000008454 0.00000628 0.00000023 0.0000203 0.0000 9 -646.3354692627 -0.000000003150 0.00000400 0.00000013 0.0000105 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57529 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57529 Total number of batches ... 907 Average number of points per batch ... 63 Average number of grid points per atom ... 4425 Average number of shells per batch ... 64.21 (77.36%) Average number of basis functions per batch ... 129.39 (81.38%) Average number of large shells per batch ... 53.63 (83.52%) Average number of large basis fcns per batch ... 108.30 (83.70%) Maximum spatial batch extension ... 14.35, 16.48, 16.25 au Average spatial batch extension ... 0.20, 0.21, 0.19 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000212413 Integrated number of electrons ... 55.999858344 Previous integrated no of electrons ... 56.003659799 Total Energy : -646.33525685 Eh -17587.67648 eV Last Energy change ... 1.4905e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8761e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 9 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.335256847721 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000157873 -0.000351214 0.000106633 2 C : 0.000674708 -0.001139969 -0.002840509 3 S : -0.000369290 -0.000394927 -0.000100126 4 H : 0.000148961 0.000053292 0.000056005 5 N : -0.000990616 0.002709265 0.001024826 6 C : 0.000066569 -0.001033779 -0.000481649 7 O : 0.000253543 0.000662989 0.001992551 8 H : -0.000235779 -0.000217213 0.000226989 9 H : 0.000040788 -0.000034874 0.000031254 10 H : -0.000051141 -0.000164987 -0.000003749 11 H : 0.000210697 -0.000001397 0.000081953 12 H : -0.000412821 0.000160755 -0.000093809 13 H : 0.000506509 -0.000247942 -0.000000369 Norm of the cartesian gradient ... 0.005121187 RMS gradient ... 0.000820046 MAX gradient ... 0.002840509 ------- TIMINGS ------- Total SCF gradient time ... 3.183 sec One electron gradient .... 0.047 sec ( 1.5%) Prescreening matrices .... 0.050 sec ( 1.6%) RI-J Coulomb gradient .... 0.413 sec ( 13.0%) XC gradient .... 2.343 sec ( 73.6%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.335256848 Eh Current gradient norm .... 0.005121187 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.938446674 Lowest eigenvalues of augmented Hessian: -0.000576415 0.003192713 0.003890818 0.010481932 0.016739122 Length of the computed step .... 0.368080738 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000576 iter: 1 x= -0.001153 g= 78.885592 f(x)= 0.045483 iter: 2 x= -0.001347 g= 48.998271 f(x)= 0.009528 iter: 3 x= -0.001363 g= 42.397623 f(x)= 0.000662 iter: 4 x= -0.001363 g= 41.920234 f(x)= 0.000004 iter: 5 x= -0.001363 g= 41.917529 f(x)= 0.000000 iter: 6 x= -0.001363 g= 41.917529 f(x)= -0.000000 The output lambda is .... -0.001363 (6 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0474901632 RMS(Int)= 1.2389328750 Iter 1: RMS(Cart)= 0.0025127803 RMS(Int)= 0.0013126087 Iter 2: RMS(Cart)= 0.0000808138 RMS(Int)= 0.0000723266 Iter 3: RMS(Cart)= 0.0000079327 RMS(Int)= 0.0000040183 Iter 4: RMS(Cart)= 0.0000003269 RMS(Int)= 0.0000003172 Iter 5: RMS(Cart)= 0.0000000312 RMS(Int)= 0.0000000161 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00049738 0.00000500 NO RMS gradient 0.00051276 0.00010000 NO MAX gradient 0.00196792 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.11098736 0.00400000 NO .................................................... Max(Bonds) 0.0013 Max(Angles) 0.85 Max(Dihed) 6.36 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5278 0.000421 0.0000 1.5279 2. B(S 2,C 0) 1.8477 -0.000081 0.0000 1.8477 3. B(H 3,S 2) 1.3617 0.000099 0.0002 1.3618 4. B(N 4,C 1) 1.3630 -0.000774 0.0003 1.3633 5. B(C 5,N 4) 1.4526 -0.000563 -0.0008 1.4519 6. B(O 6,C 1) 1.2335 0.001968 -0.0013 1.2322 7. B(H 7,C 5) 1.1021 0.000039 -0.0003 1.1018 8. B(H 8,C 5) 1.0975 0.000013 0.0003 1.0978 9. B(H 9,C 5) 1.0973 -0.000097 0.0004 1.0976 10. B(H 10,C 0) 1.0953 0.000019 -0.0001 1.0952 11. B(H 11,C 0) 1.0999 0.000011 -0.0002 1.0997 12. B(H 12,N 4) 1.0144 -0.000213 -0.0001 1.0144 13. A(C 1,C 0,H 11) 112.20 0.000340 -0.17 112.03 14. A(C 1,C 0,S 2) 113.62 0.000815 -0.54 113.08 15. A(S 2,C 0,H 10) 109.97 -0.000091 0.25 110.21 16. A(C 1,C 0,H 10) 107.58 -0.000556 0.24 107.82 17. A(H 10,C 0,H 11) 108.94 0.000089 0.19 109.14 18. A(S 2,C 0,H 11) 104.46 -0.000600 0.06 104.52 19. A(N 4,C 1,O 6) 123.12 0.000118 0.15 123.27 20. A(C 0,C 1,N 4) 115.77 0.000757 -0.32 115.45 21. A(C 0,C 1,O 6) 121.10 -0.000873 0.19 121.29 22. A(C 0,S 2,H 3) 95.39 -0.000174 0.00 95.39 23. A(C 5,N 4,H 12) 118.80 -0.000339 0.85 119.65 24. A(C 1,N 4,H 12) 118.90 0.000405 0.31 119.21 25. A(C 1,N 4,C 5) 122.06 -0.000149 0.50 122.56 26. A(N 4,C 5,H 7) 111.70 -0.000538 0.04 111.74 27. A(H 8,C 5,H 9) 109.43 0.000098 -0.02 109.41 28. A(H 7,C 5,H 9) 109.16 0.000228 -0.27 108.89 29. A(N 4,C 5,H 9) 109.45 0.000037 0.17 109.63 30. A(H 7,C 5,H 8) 107.98 0.000054 0.15 108.13 31. A(N 4,C 5,H 8) 109.09 0.000130 -0.08 109.01 32. D(N 4,C 1,C 0,H 11) 41.53 -0.000075 -1.49 40.04 33. D(N 4,C 1,C 0,S 2) -76.69 -0.000109 -1.07 -77.76 34. D(O 6,C 1,C 0,H 10) -19.56 -0.000017 -1.14 -20.70 35. D(N 4,C 1,C 0,H 10) 161.34 -0.000124 -1.20 160.14 36. D(O 6,C 1,C 0,H 11) -139.37 0.000033 -1.43 -140.80 37. D(O 6,C 1,C 0,S 2) 102.42 -0.000001 -1.01 101.40 38. D(H 3,S 2,C 0,C 1) -55.53 0.000331 -0.49 -56.02 39. D(H 3,S 2,C 0,H 11) -178.12 -0.000156 0.00 -178.12 40. D(H 3,S 2,C 0,H 10) 65.11 0.000105 -0.38 64.73 41. D(H 12,N 4,C 1,O 6) 179.48 0.000160 4.98 184.46 42. D(H 12,N 4,C 1,C 0) -1.44 0.000261 5.11 3.67 43. D(C 5,N 4,C 1,O 6) 5.25 0.001146 -5.59 -0.34 44. D(C 5,N 4,C 1,C 0) -175.67 0.001246 -5.45 -181.12 45. D(H 7,C 5,N 4,H 12) -92.65 0.000321 -4.17 -96.82 46. D(H 7,C 5,N 4,C 1) 81.58 -0.000622 6.36 87.94 47. D(H 9,C 5,N 4,H 12) 28.36 0.000283 -4.36 23.99 48. D(H 9,C 5,N 4,C 1) -157.41 -0.000660 6.16 -151.25 49. D(H 8,C 5,N 4,H 12) 148.06 0.000504 -4.33 143.73 50. D(H 8,C 5,N 4,C 1) -37.71 -0.000440 6.20 -31.51 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.106866 -0.276547 -0.176079 C 1.338834 0.195613 -0.029881 S -1.284714 1.099552 -0.540940 H -0.954362 1.843669 0.550720 N 1.990526 0.457393 -1.198321 C 3.360568 0.937140 -1.225109 O 1.856325 0.338370 1.079255 H 4.084053 0.106126 -1.224307 H 3.542553 1.549331 -0.332209 H 3.520312 1.546504 -2.123989 H -0.390450 -0.780768 0.753909 H -0.229711 -0.974819 -1.016708 H 1.476829 0.381736 -2.069740 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.201946722881204 -0.522598776799151 -0.332740563945924 1 C 6.0000 0 12.011 2.530030342208627 0.369655510798424 -0.056467022490400 2 S 16.0000 0 32.060 -2.427757456703271 2.077852034444531 -1.022228607254643 3 H 1.0000 0 1.008 -1.803482617909271 3.484028571037340 1.040709221478620 4 N 7.0000 0 14.007 3.761549649767631 0.864347453891047 -2.264498398395746 5 C 6.0000 0 12.011 6.350553362239610 1.770937935288572 -2.315120343024296 6 O 8.0000 0 15.999 3.507946532180844 0.639427369200151 2.039495456939259 7 H 1.0000 0 1.008 7.717742421500227 0.200548416057126 -2.313604378334320 8 H 1.0000 0 1.008 6.694455416498712 2.927811822967276 -0.627784149155427 9 H 1.0000 0 1.008 6.652426275172364 2.922469812505537 -4.013757814409751 10 H 1.0000 0 1.008 -0.737843473203168 -1.475436781197807 1.424681081369285 11 H 1.0000 0 1.008 -0.434090945656226 -1.842141063460025 -1.921299969374170 12 H 1.0000 0 1.008 2.790802786074198 0.721375571283353 -3.911241893363266 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.527861 0.000 0.000 S 1 2 0 1.847728 113.074 0.000 H 3 1 2 1.361823 95.395 303.983 N 2 1 3 1.363262 115.446 282.225 C 5 2 1 1.451857 122.030 178.863 O 2 1 3 1.232217 121.286 101.418 H 6 5 2 1.101824 111.740 87.962 H 6 5 2 1.097801 109.008 328.513 H 6 5 2 1.097647 109.626 208.774 H 1 2 3 1.095233 107.820 237.901 H 1 2 3 1.099696 112.029 117.799 H 5 2 1 1.014387 118.678 3.644 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.887238 0.000 0.000 S 1 2 0 3.491700 113.074 0.000 H 3 1 2 2.573473 95.395 303.983 N 2 1 3 2.576191 115.446 282.225 C 5 2 1 2.743612 122.030 178.863 O 2 1 3 2.328552 121.286 101.418 H 6 5 2 2.082146 111.740 87.962 H 6 5 2 2.074543 109.008 328.513 H 6 5 2 2.074252 109.626 208.774 H 1 2 3 2.069690 107.820 237.901 H 1 2 3 2.078125 112.029 117.799 H 5 2 1 1.916913 118.678 3.644 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.256e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.007 sec Total time needed ... 0.030 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14875 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14875 Total number of batches ... 239 Average number of points per batch ... 62 Average number of grid points per atom ... 1144 Average number of shells per batch ... 66.74 (80.41%) Average number of basis functions per batch ... 134.16 (84.38%) Average number of large shells per batch ... 56.58 (84.78%) Average number of large basis fcns per batch ... 114.32 (85.21%) Maximum spatial batch extension ... 3.22, 4.17, 3.20 au Average spatial batch extension ... 0.20, 0.23, 0.20 au Time for grid setup = 0.120 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3325102997 0.000000000000 0.00172501 0.00008247 0.0245295 0.7000 1 -646.3334560175 -0.000945717842 0.00160070 0.00007656 0.0187979 0.7000 ***Turning on DIIS*** 2 -646.3341793610 -0.000723343489 0.00413187 0.00019744 0.0135475 0.0000 3 -646.3358753410 -0.001695979993 0.00121058 0.00003596 0.0009255 0.0000 4 -646.3358804308 -0.000005089814 0.00080348 0.00001921 0.0005094 0.0000 5 -646.3358818100 -0.000001379140 0.00018996 0.00000607 0.0002831 0.0000 6 -646.3358819851 -0.000000175120 0.00013056 0.00000303 0.0002837 0.0000 7 -646.3358821690 -0.000000183898 0.00003875 0.00000092 0.0000950 0.0000 8 -646.3358821824 -0.000000013434 0.00001110 0.00000038 0.0000377 0.0000 9 -646.3358821869 -0.000000004427 0.00000359 0.00000014 0.0000097 0.0000 10 -646.3358821869 -0.000000000004 0.00000108 0.00000005 0.0000035 0.0000 11 -646.3358821890 -0.000000002146 0.00000079 0.00000002 0.0000014 0.0000 ***DIIS convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57537 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57537 Total number of batches ... 906 Average number of points per batch ... 63 Average number of grid points per atom ... 4426 Average number of shells per batch ... 64.19 (77.34%) Average number of basis functions per batch ... 129.37 (81.37%) Average number of large shells per batch ... 53.63 (83.55%) Average number of large basis fcns per batch ... 108.23 (83.65%) Maximum spatial batch extension ... 14.35, 16.49, 16.29 au Average spatial batch extension ... 0.20, 0.21, 0.20 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000277157 Integrated number of electrons ... 55.999906355 Previous integrated no of electrons ... 56.004258610 Total Energy : -646.33560503 Eh -17587.68595 eV Last Energy change ... 5.3356e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.3346e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 9 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.335605026896 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000510441 -0.000364733 0.000369292 2 C : 0.001441454 -0.000876156 -0.001373808 3 S : -0.000120271 -0.000169755 -0.000392513 4 H : 0.000104781 0.000072606 0.000139468 5 N : -0.000304275 0.001457432 0.000259749 6 C : -0.000611954 -0.000866039 0.000243894 7 O : -0.000222730 0.000539543 0.000655577 8 H : -0.000121046 -0.000145207 0.000040637 9 H : -0.000075094 0.000191150 -0.000041969 10 H : 0.000098836 -0.000114685 -0.000010653 11 H : 0.000407887 -0.000065443 0.000135938 12 H : -0.000117778 0.000356034 -0.000240014 13 H : 0.000030631 -0.000014747 0.000214403 Norm of the cartesian gradient ... 0.003205200 RMS gradient ... 0.000513243 MAX gradient ... 0.001457432 ------- TIMINGS ------- Total SCF gradient time ... 3.250 sec One electron gradient .... 0.047 sec ( 1.5%) Prescreening matrices .... 0.051 sec ( 1.6%) RI-J Coulomb gradient .... 0.411 sec ( 12.6%) XC gradient .... 2.259 sec ( 69.5%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.335605027 Eh Current gradient norm .... 0.003205200 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.975083997 Lowest eigenvalues of augmented Hessian: -0.000189526 0.002711000 0.003897678 0.010470861 0.016358026 Length of the computed step .... 0.227504475 The final length of the internal step .... 0.227504475 Converting the step to cartesian space: Initial RMS(Int)= 0.0321739914 Transforming coordinates: Iter 0: RMS(Cart)= 0.0394209862 RMS(Int)= 0.0320284955 Iter 1: RMS(Cart)= 0.0015529088 RMS(Int)= 0.0008377150 Iter 2: RMS(Cart)= 0.0000451442 RMS(Int)= 0.0000307207 Iter 3: RMS(Cart)= 0.0000030788 RMS(Int)= 0.0000017084 Iter 4: RMS(Cart)= 0.0000001206 RMS(Int)= 0.0000000683 Iter 5: RMS(Cart)= 0.0000000076 RMS(Int)= 0.0000000044 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00034818 0.00000500 NO RMS gradient 0.00031621 0.00010000 NO MAX gradient 0.00098383 0.00030000 NO RMS step 0.03217399 0.00200000 NO MAX step 0.09120543 0.00400000 NO .................................................... Max(Bonds) 0.0018 Max(Angles) 0.35 Max(Dihed) 5.23 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5279 0.000273 -0.0003 1.5276 2. B(S 2,C 0) 1.8477 -0.000006 0.0000 1.8477 3. B(H 3,S 2) 1.3618 0.000176 -0.0002 1.3616 4. B(N 4,C 1) 1.3633 -0.000981 0.0018 1.3650 5. B(C 5,N 4) 1.4519 -0.000984 0.0010 1.4529 6. B(O 6,C 1) 1.2322 0.000560 -0.0007 1.2315 7. B(H 7,C 5) 1.1018 0.000033 -0.0003 1.1016 8. B(H 8,C 5) 1.0978 0.000058 0.0001 1.0979 9. B(H 9,C 5) 1.0976 -0.000043 0.0003 1.0980 10. B(H 10,C 0) 1.0952 0.000040 -0.0001 1.0951 11. B(H 11,C 0) 1.0997 -0.000032 -0.0001 1.0996 12. B(H 12,N 4) 1.0144 -0.000199 0.0002 1.0146 13. A(C 1,C 0,H 11) 112.03 0.000090 -0.07 111.96 14. A(C 1,C 0,S 2) 113.07 0.000205 -0.35 112.72 15. A(S 2,C 0,H 10) 110.21 0.000334 0.01 110.22 16. A(C 1,C 0,H 10) 107.82 -0.000450 0.23 108.05 17. A(H 10,C 0,H 11) 109.14 0.000226 0.03 109.17 18. A(S 2,C 0,H 11) 104.52 -0.000375 0.16 104.68 19. A(N 4,C 1,O 6) 123.26 0.000304 0.03 123.29 20. A(C 0,C 1,N 4) 115.45 0.000116 -0.20 115.24 21. A(C 0,C 1,O 6) 121.29 -0.000421 0.18 121.47 22. A(C 0,S 2,H 3) 95.39 -0.000135 0.02 95.41 23. A(C 5,N 4,H 12) 119.12 0.000331 0.10 119.23 24. A(C 1,N 4,H 12) 118.68 0.000135 -0.17 118.51 25. A(C 1,N 4,C 5) 122.03 -0.000436 0.04 122.07 26. A(N 4,C 5,H 7) 111.74 -0.000302 0.06 111.80 27. A(H 8,C 5,H 9) 109.41 -0.000041 0.02 109.43 28. A(H 7,C 5,H 9) 108.89 0.000026 -0.16 108.72 29. A(N 4,C 5,H 9) 109.63 0.000148 0.10 109.72 30. A(H 7,C 5,H 8) 108.13 0.000162 0.04 108.17 31. A(N 4,C 5,H 8) 109.01 0.000009 -0.05 108.95 32. D(N 4,C 1,C 0,H 11) 40.02 -0.000103 -0.90 39.12 33. D(N 4,C 1,C 0,S 2) -77.77 0.000176 -0.81 -78.58 34. D(O 6,C 1,C 0,H 10) -20.68 -0.000174 -0.39 -21.08 35. D(N 4,C 1,C 0,H 10) 160.13 -0.000063 -0.76 159.37 36. D(O 6,C 1,C 0,H 11) -140.78 -0.000214 -0.54 -141.32 37. D(O 6,C 1,C 0,S 2) 101.42 0.000064 -0.44 100.97 38. D(H 3,S 2,C 0,C 1) -56.02 0.000092 0.04 -55.98 39. D(H 3,S 2,C 0,H 11) -178.12 0.000114 0.21 -177.91 40. D(H 3,S 2,C 0,H 10) 64.73 -0.000106 0.09 64.83 41. D(H 12,N 4,C 1,O 6) -175.53 0.000208 3.22 -172.31 42. D(H 12,N 4,C 1,C 0) 3.64 0.000087 3.60 7.25 43. D(C 5,N 4,C 1,O 6) -0.31 0.000650 -4.65 -4.96 44. D(C 5,N 4,C 1,C 0) 178.86 0.000529 -4.26 174.60 45. D(H 7,C 5,N 4,H 12) -96.84 0.000124 -2.73 -99.57 46. D(H 7,C 5,N 4,C 1) 87.96 -0.000310 5.23 93.19 47. D(H 9,C 5,N 4,H 12) 23.97 0.000061 -2.84 21.14 48. D(H 9,C 5,N 4,C 1) -151.23 -0.000374 5.12 -146.10 49. D(H 8,C 5,N 4,H 12) 143.71 0.000105 -2.79 140.92 50. D(H 8,C 5,N 4,C 1) -31.49 -0.000329 5.17 -26.31 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.109481 -0.278247 -0.173979 C 1.342184 0.173686 -0.026027 S -1.256616 1.119048 -0.555772 H -0.915917 1.865522 0.530801 N 2.004499 0.397726 -1.198410 C 3.351578 0.941464 -1.223251 O 1.857869 0.327446 1.081651 H 4.113294 0.146229 -1.251591 H 3.512425 1.537355 -0.315260 H 3.476741 1.581074 -2.106841 H -0.408418 -0.769668 0.757885 H -0.238328 -0.980812 -1.010011 H 1.474067 0.362477 -2.062597 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.206888611336015 -0.525810014276816 -0.328772167571140 1 C 6.0000 0 12.011 2.536361060333391 0.328219813326993 -0.049184196640507 2 S 16.0000 0 32.060 -2.374659812412931 2.114694357039653 -1.050256708872552 3 H 1.0000 0 1.008 -1.730832388467494 3.525326436688479 1.003069464785724 4 N 7.0000 0 14.007 3.787955059882726 0.751593915040093 -2.264666107233678 5 C 6.0000 0 12.011 6.333564153963502 1.779109031024342 -2.311608724710406 6 O 8.0000 0 15.999 3.510864399122988 0.618783247082548 2.044024924637598 7 H 1.0000 0 1.008 7.772999680424574 0.276331940517739 -2.365164726849946 8 H 1.0000 0 1.008 6.637521057491390 2.905179229965588 -0.595754373624198 9 H 1.0000 0 1.008 6.570089140965197 2.987797116246658 -3.981352764543709 10 H 1.0000 0 1.008 -0.771797427190677 -1.454462366881845 1.432195029178520 11 H 1.0000 0 1.008 -0.450374320586993 -1.853466944644466 -1.908643881864903 12 H 1.0000 0 1.008 2.785583577099414 0.684982114887411 -3.897743146651582 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.527568 0.000 0.000 S 1 2 0 1.847733 112.723 0.000 H 3 1 2 1.361595 95.414 304.017 N 2 1 3 1.365041 115.243 281.412 C 5 2 1 1.452889 121.734 174.592 O 2 1 3 1.231473 121.467 100.975 H 6 5 2 1.101551 111.802 93.178 H 6 5 2 1.097909 108.954 333.677 H 6 5 2 1.097952 109.723 213.889 H 1 2 3 1.095093 108.045 237.953 H 1 2 3 1.099614 111.964 117.711 H 5 2 1 1.014603 118.175 7.247 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.886686 0.000 0.000 S 1 2 0 3.491710 112.723 0.000 H 3 1 2 2.573042 95.414 304.017 N 2 1 3 2.579553 115.243 281.412 C 5 2 1 2.745563 121.734 174.592 O 2 1 3 2.327146 121.467 100.975 H 6 5 2 2.081630 111.802 93.178 H 6 5 2 2.074748 108.954 333.677 H 6 5 2 2.074829 109.723 213.889 H 1 2 3 2.069426 108.045 237.953 H 1 2 3 2.077968 111.964 117.711 H 5 2 1 1.917323 118.175 7.247 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.264e-04 Time for diagonalization ... 0.025 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.007 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14864 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14864 Total number of batches ... 239 Average number of points per batch ... 62 Average number of grid points per atom ... 1143 Average number of shells per batch ... 67.06 (80.80%) Average number of basis functions per batch ... 134.81 (84.78%) Average number of large shells per batch ... 56.71 (84.56%) Average number of large basis fcns per batch ... 114.52 (84.95%) Maximum spatial batch extension ... 3.60, 4.18, 3.11 au Average spatial batch extension ... 0.20, 0.22, 0.21 au Time for grid setup = 0.103 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3339865606 0.000000000000 0.00130222 0.00006272 0.0193428 0.7000 1 -646.3345483935 -0.000561832909 0.00122768 0.00005825 0.0148249 0.7000 ***Turning on DIIS*** 2 -646.3349780751 -0.000429681567 0.00316092 0.00015008 0.0106855 0.0000 3 -646.3359868368 -0.001008761682 0.00085037 0.00002647 0.0006606 0.0000 4 -646.3359899234 -0.000003086617 0.00061542 0.00001376 0.0003547 0.0000 5 -646.3359906409 -0.000000717447 0.00019800 0.00000448 0.0002601 0.0000 6 -646.3359907623 -0.000000121417 0.00008854 0.00000228 0.0002271 0.0000 7 -646.3359908234 -0.000000061153 0.00002360 0.00000076 0.0000740 0.0000 8 -646.3359908324 -0.000000008984 0.00001238 0.00000033 0.0000340 0.0000 9 -646.3359908371 -0.000000004647 0.00000377 0.00000010 0.0000056 0.0000 10 -646.3359908346 0.000000002442 0.00000129 0.00000005 0.0000034 0.0000 ***DIIS convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57539 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57539 Total number of batches ... 906 Average number of points per batch ... 63 Average number of grid points per atom ... 4426 Average number of shells per batch ... 64.10 (77.22%) Average number of basis functions per batch ... 129.19 (81.25%) Average number of large shells per batch ... 53.61 (83.64%) Average number of large basis fcns per batch ... 108.10 (83.67%) Maximum spatial batch extension ... 14.35, 16.48, 16.32 au Average spatial batch extension ... 0.20, 0.20, 0.20 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000293619 Integrated number of electrons ... 55.999965573 Previous integrated no of electrons ... 56.004385598 Total Energy : -646.33569722 Eh -17587.68846 eV Last Energy change ... -3.3746e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4873e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 10 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.335697218577 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000732809 -0.000278720 0.000187707 2 C : 0.001003673 -0.000044848 -0.000342897 3 S : 0.000070694 -0.000037918 -0.000197164 4 H : 0.000035312 0.000058922 0.000035669 5 N : 0.000139323 0.000089315 -0.000498592 6 C : -0.000887473 -0.000515596 0.000657708 7 O : -0.000000655 0.000176193 0.000104063 8 H : 0.000065588 -0.000014510 -0.000035085 9 H : -0.000096031 0.000276360 -0.000098815 10 H : 0.000157693 -0.000061928 -0.000021160 11 H : 0.000345004 -0.000061011 0.000056763 12 H : 0.000036692 0.000277587 -0.000225817 13 H : -0.000137010 0.000136154 0.000377619 Norm of the cartesian gradient ... 0.002048801 RMS gradient ... 0.000328071 MAX gradient ... 0.001003673 ------- TIMINGS ------- Total SCF gradient time ... 3.326 sec One electron gradient .... 0.048 sec ( 1.4%) Prescreening matrices .... 0.053 sec ( 1.6%) RI-J Coulomb gradient .... 0.410 sec ( 12.3%) XC gradient .... 2.214 sec ( 66.6%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.335697219 Eh Current gradient norm .... 0.002048801 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999565092 Lowest eigenvalues of augmented Hessian: -0.000018064 0.002874710 0.003926474 0.010401747 0.015061879 Length of the computed step .... 0.029502278 The final length of the internal step .... 0.029502278 Converting the step to cartesian space: Initial RMS(Int)= 0.0041722522 Transforming coordinates: Iter 0: RMS(Cart)= 0.0064644487 RMS(Int)= 0.0041686366 Iter 1: RMS(Cart)= 0.0000257023 RMS(Int)= 0.0000215714 Iter 2: RMS(Cart)= 0.0000002122 RMS(Int)= 0.0000001456 Iter 3: RMS(Cart)= 0.0000000018 RMS(Int)= 0.0000000015 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00009219 0.00000500 NO RMS gradient 0.00024285 0.00010000 NO MAX gradient 0.00083589 0.00030000 NO RMS step 0.00417225 0.00200000 NO MAX step 0.01111517 0.00400000 NO .................................................... Max(Bonds) 0.0012 Max(Angles) 0.14 Max(Dihed) 0.64 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5276 0.000254 -0.0004 1.5271 2. B(S 2,C 0) 1.8477 -0.000012 0.0000 1.8478 3. B(H 3,S 2) 1.3616 0.000073 -0.0001 1.3615 4. B(N 4,C 1) 1.3650 -0.000707 0.0012 1.3662 5. B(C 5,N 4) 1.4529 -0.000836 0.0012 1.4540 6. B(O 6,C 1) 1.2315 0.000116 -0.0003 1.2312 7. B(H 7,C 5) 1.1016 0.000060 -0.0001 1.1014 8. B(H 8,C 5) 1.0979 0.000051 -0.0001 1.0978 9. B(H 9,C 5) 1.0980 -0.000002 0.0000 1.0980 10. B(H 10,C 0) 1.0951 -0.000018 0.0000 1.0951 11. B(H 11,C 0) 1.0996 -0.000013 0.0000 1.0996 12. B(H 12,N 4) 1.0146 -0.000254 0.0004 1.0150 13. A(C 1,C 0,H 11) 111.96 -0.000003 0.02 111.98 14. A(C 1,C 0,S 2) 112.72 -0.000139 0.02 112.74 15. A(S 2,C 0,H 10) 110.23 0.000367 -0.10 110.13 16. A(C 1,C 0,H 10) 108.04 -0.000256 0.06 108.10 17. A(H 10,C 0,H 11) 109.16 0.000186 -0.07 109.09 18. A(S 2,C 0,H 11) 104.67 -0.000125 0.07 104.74 19. A(N 4,C 1,O 6) 123.29 0.000083 -0.01 123.28 20. A(C 0,C 1,N 4) 115.24 -0.000173 0.01 115.26 21. A(C 0,C 1,O 6) 121.47 0.000089 -0.00 121.47 22. A(C 0,S 2,H 3) 95.41 0.000027 -0.00 95.41 23. A(C 5,N 4,H 12) 118.89 0.000593 -0.14 118.75 24. A(C 1,N 4,H 12) 118.18 0.000146 -0.09 118.08 25. A(C 1,N 4,C 5) 121.73 -0.000752 0.07 121.80 26. A(N 4,C 5,H 7) 111.80 0.000047 -0.00 111.80 27. A(H 8,C 5,H 9) 109.43 -0.000132 0.04 109.47 28. A(H 7,C 5,H 9) 108.72 -0.000137 0.03 108.75 29. A(N 4,C 5,H 9) 109.72 0.000133 -0.01 109.71 30. A(H 7,C 5,H 8) 108.17 0.000098 -0.04 108.13 31. A(N 4,C 5,H 8) 108.95 -0.000014 -0.01 108.95 32. D(N 4,C 1,C 0,H 11) 39.12 -0.000125 0.31 39.43 33. D(N 4,C 1,C 0,S 2) -78.59 0.000130 0.20 -78.39 34. D(O 6,C 1,C 0,H 10) -21.07 -0.000134 0.35 -20.72 35. D(N 4,C 1,C 0,H 10) 159.37 -0.000064 0.26 159.63 36. D(O 6,C 1,C 0,H 11) -141.31 -0.000195 0.39 -140.92 37. D(O 6,C 1,C 0,S 2) 100.97 0.000060 0.28 101.26 38. D(H 3,S 2,C 0,C 1) -55.98 0.000031 -0.40 -56.38 39. D(H 3,S 2,C 0,H 11) -177.91 0.000196 -0.48 -178.39 40. D(H 3,S 2,C 0,H 10) 64.83 -0.000132 -0.38 64.44 41. D(H 12,N 4,C 1,O 6) -172.31 0.000030 -0.04 -172.34 42. D(H 12,N 4,C 1,C 0) 7.25 -0.000042 0.05 7.30 43. D(C 5,N 4,C 1,O 6) -4.96 0.000037 -0.21 -5.17 44. D(C 5,N 4,C 1,C 0) 174.59 -0.000034 -0.12 174.47 45. D(H 7,C 5,N 4,H 12) -99.56 -0.000085 0.38 -99.19 46. D(H 7,C 5,N 4,C 1) 93.18 -0.000036 0.58 93.76 47. D(H 9,C 5,N 4,H 12) 21.15 -0.000136 0.40 21.55 48. D(H 9,C 5,N 4,C 1) -146.11 -0.000087 0.61 -145.51 49. D(H 8,C 5,N 4,H 12) 140.93 -0.000227 0.43 141.37 50. D(H 8,C 5,N 4,C 1) -26.32 -0.000178 0.64 -25.69 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.109624 -0.277546 -0.172835 C 1.341965 0.173004 -0.024386 S -1.255020 1.119415 -0.561139 H -0.922064 1.865064 0.528233 N 2.005798 0.396452 -1.197366 C 3.353367 0.941955 -1.224395 O 1.857590 0.325026 1.083220 H 4.115500 0.147653 -1.262000 H 3.518077 1.530468 -0.312392 H 3.473586 1.588396 -2.103721 H -0.411893 -0.764462 0.760337 H -0.238105 -0.984418 -1.005310 H 1.474723 0.362294 -2.061646 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.207160060490546 -0.524486096702746 -0.326611456689030 1 C 6.0000 0 12.011 2.535945563567953 0.326930344198292 -0.046082323786907 2 S 16.0000 0 32.060 -2.371643783335323 2.115387700054500 -1.060398923227360 3 H 1.0000 0 1.008 -1.742448487990158 3.524461065289167 0.998216191964781 4 N 7.0000 0 14.007 3.790408331552429 0.749185852211728 -2.262694031060480 5 C 6.0000 0 12.011 6.336945772910045 1.780036359035839 -2.313772092266260 6 O 8.0000 0 15.999 3.510337117163982 0.614209830640481 2.046990024561569 7 H 1.0000 0 1.008 7.777168624701727 0.279023258422996 -2.384834580448387 8 H 1.0000 0 1.008 6.648201860636550 2.892165330484996 -0.590335563434731 9 H 1.0000 0 1.008 6.564126357866361 3.001632494507787 -3.975457485378656 10 H 1.0000 0 1.008 -0.778364662440296 -1.444624030944060 1.436829476693967 11 H 1.0000 0 1.008 -0.449953479322791 -1.860280767498087 -1.899760874330927 12 H 1.0000 0 1.008 2.786822414469140 0.684636536315483 -3.895945742558359 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.527136 0.000 0.000 S 1 2 0 1.847758 112.743 0.000 H 3 1 2 1.361464 95.412 303.615 N 2 1 3 1.366194 115.256 281.607 C 5 2 1 1.454045 121.846 174.460 O 2 1 3 1.231167 121.465 101.254 H 6 5 2 1.101443 111.799 93.754 H 6 5 2 1.097828 108.948 334.307 H 6 5 2 1.097977 109.709 214.488 H 1 2 3 1.095109 108.102 238.022 H 1 2 3 1.099632 111.981 117.824 H 5 2 1 1.014981 118.122 7.310 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.885868 0.000 0.000 S 1 2 0 3.491757 112.743 0.000 H 3 1 2 2.572794 95.412 303.615 N 2 1 3 2.581733 115.256 281.607 C 5 2 1 2.747747 121.846 174.460 O 2 1 3 2.326568 121.465 101.254 H 6 5 2 2.081425 111.799 93.754 H 6 5 2 2.074595 108.948 334.307 H 6 5 2 2.074875 109.709 214.488 H 1 2 3 2.069457 108.102 238.022 H 1 2 3 2.078003 111.981 117.824 H 5 2 1 1.918036 118.122 7.310 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.259e-04 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.025 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14865 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14865 Total number of batches ... 239 Average number of points per batch ... 62 Average number of grid points per atom ... 1143 Average number of shells per batch ... 67.13 (80.88%) Average number of basis functions per batch ... 134.81 (84.78%) Average number of large shells per batch ... 56.84 (84.67%) Average number of large basis fcns per batch ... 114.84 (85.19%) Maximum spatial batch extension ... 3.60, 4.06, 3.11 au Average spatial batch extension ... 0.21, 0.22, 0.20 au Time for grid setup = 0.104 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3359597872 0.000000000000 0.00022975 0.00000802 0.0024323 0.7000 1 -646.3359687329 -0.000008945649 0.00021408 0.00000807 0.0018653 0.7000 ***Turning on DIIS*** 2 -646.3359755884 -0.000006855509 0.00053948 0.00002184 0.0013487 0.0000 3 -646.3359917017 -0.000016113304 0.00014595 0.00000436 0.0000875 0.0000 4 -646.3359917341 -0.000000032447 0.00007599 0.00000198 0.0000890 0.0000 5 -646.3359917569 -0.000000022774 0.00003900 0.00000093 0.0000981 0.0000 6 -646.3359917653 -0.000000008429 0.00001247 0.00000033 0.0000319 0.0000 7 -646.3359917690 -0.000000003651 0.00000446 0.00000015 0.0000146 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57543 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57543 Total number of batches ... 906 Average number of points per batch ... 63 Average number of grid points per atom ... 4426 Average number of shells per batch ... 64.07 (77.19%) Average number of basis functions per batch ... 129.11 (81.20%) Average number of large shells per batch ... 53.62 (83.69%) Average number of large basis fcns per batch ... 108.10 (83.73%) Maximum spatial batch extension ... 14.35, 16.48, 16.34 au Average spatial batch extension ... 0.20, 0.20, 0.20 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000279720 Integrated number of electrons ... 55.999969938 Previous integrated no of electrons ... 56.004317141 Total Energy : -646.33571205 Eh -17587.68887 eV Last Energy change ... -4.1166e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3612e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 7 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.335712053587 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000452023 -0.000200856 0.000168890 2 C : 0.000285291 -0.000090383 0.000413029 3 S : 0.000125470 0.000023439 -0.000067681 4 H : -0.000011033 0.000012881 0.000012067 5 N : 0.000262801 -0.000019096 -0.000670948 6 C : -0.000258397 -0.000184023 0.000448759 7 O : -0.000126721 0.000043518 -0.000179800 8 H : 0.000068494 0.000059782 0.000038748 9 H : 0.000006706 0.000213197 -0.000115708 10 H : 0.000137210 -0.000077451 -0.000060549 11 H : 0.000184281 -0.000061018 0.000037987 12 H : 0.000038126 0.000163381 -0.000138598 13 H : -0.000260205 0.000116631 0.000113804 Norm of the cartesian gradient ... 0.001305541 RMS gradient ... 0.000209054 MAX gradient ... 0.000670948 ------- TIMINGS ------- Total SCF gradient time ... 3.301 sec One electron gradient .... 0.047 sec ( 1.4%) Prescreening matrices .... 0.051 sec ( 1.5%) RI-J Coulomb gradient .... 0.418 sec ( 12.7%) XC gradient .... 2.257 sec ( 68.4%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.335712054 Eh Current gradient norm .... 0.001305541 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.994719378 Lowest eigenvalues of augmented Hessian: -0.000041893 0.002485359 0.003936734 0.004901400 0.012197035 Length of the computed step .... 0.103176991 The final length of the internal step .... 0.103176991 Converting the step to cartesian space: Initial RMS(Int)= 0.0145914301 Transforming coordinates: Iter 0: RMS(Cart)= 0.0265830029 RMS(Int)= 0.0145931133 Iter 1: RMS(Cart)= 0.0004543649 RMS(Int)= 0.0003833496 Iter 2: RMS(Cart)= 0.0000167096 RMS(Int)= 0.0000111833 Iter 3: RMS(Cart)= 0.0000006236 RMS(Int)= 0.0000005285 Iter 4: RMS(Cart)= 0.0000000233 RMS(Int)= 0.0000000163 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00001484 0.00000500 NO RMS gradient 0.00012064 0.00010000 NO MAX gradient 0.00035850 0.00030000 NO RMS step 0.01459143 0.00200000 NO MAX step 0.04346813 0.00400000 NO .................................................... Max(Bonds) 0.0019 Max(Angles) 0.35 Max(Dihed) 2.49 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5271 0.000121 -0.0011 1.5260 2. B(S 2,C 0) 1.8478 -0.000027 0.0002 1.8479 3. B(H 3,S 2) 1.3615 0.000017 -0.0003 1.3612 4. B(N 4,C 1) 1.3662 0.000212 0.0010 1.3672 5. B(C 5,N 4) 1.4540 -0.000049 0.0019 1.4560 6. B(O 6,C 1) 1.2312 -0.000209 -0.0001 1.2311 7. B(H 7,C 5) 1.1014 0.000006 -0.0002 1.1012 8. B(H 8,C 5) 1.0978 0.000015 -0.0002 1.0977 9. B(H 9,C 5) 1.0980 0.000017 -0.0000 1.0980 10. B(H 10,C 0) 1.0951 0.000010 -0.0000 1.0951 11. B(H 11,C 0) 1.0996 -0.000008 0.0000 1.0997 12. B(H 12,N 4) 1.0150 0.000036 0.0004 1.0154 13. A(C 1,C 0,H 11) 111.98 -0.000004 0.07 112.05 14. A(C 1,C 0,S 2) 112.74 -0.000217 0.11 112.86 15. A(S 2,C 0,H 10) 110.13 0.000231 -0.27 109.85 16. A(C 1,C 0,H 10) 108.10 -0.000085 0.12 108.23 17. A(H 10,C 0,H 11) 109.09 0.000095 -0.21 108.87 18. A(S 2,C 0,H 11) 104.74 -0.000003 0.16 104.90 19. A(N 4,C 1,O 6) 123.28 0.000023 -0.03 123.25 20. A(C 0,C 1,N 4) 115.26 -0.000006 0.01 115.27 21. A(C 0,C 1,O 6) 121.46 -0.000017 0.02 121.49 22. A(C 0,S 2,H 3) 95.41 0.000038 -0.02 95.40 23. A(C 5,N 4,H 12) 118.80 0.000359 -0.22 118.57 24. A(C 1,N 4,H 12) 118.12 -0.000023 -0.03 118.09 25. A(C 1,N 4,C 5) 121.85 -0.000343 0.35 122.19 26. A(N 4,C 5,H 7) 111.80 0.000098 -0.06 111.74 27. A(H 8,C 5,H 9) 109.47 -0.000124 0.13 109.60 28. A(H 7,C 5,H 9) 108.75 -0.000133 0.11 108.87 29. A(N 4,C 5,H 9) 109.71 0.000070 -0.03 109.68 30. A(H 7,C 5,H 8) 108.13 -0.000025 -0.09 108.04 31. A(N 4,C 5,H 8) 108.95 0.000109 -0.07 108.88 32. D(N 4,C 1,C 0,H 11) 39.43 -0.000113 1.21 40.64 33. D(N 4,C 1,C 0,S 2) -78.39 0.000040 0.88 -77.51 34. D(O 6,C 1,C 0,H 10) -20.72 -0.000081 1.33 -19.39 35. D(N 4,C 1,C 0,H 10) 159.63 -0.000053 1.07 160.70 36. D(O 6,C 1,C 0,H 11) -140.92 -0.000142 1.47 -139.45 37. D(O 6,C 1,C 0,S 2) 101.25 0.000011 1.15 102.40 38. D(H 3,S 2,C 0,C 1) -56.39 -0.000016 -0.46 -56.84 39. D(H 3,S 2,C 0,H 11) -178.39 0.000114 -0.71 -179.10 40. D(H 3,S 2,C 0,H 10) 64.44 -0.000108 -0.42 64.03 41. D(H 12,N 4,C 1,O 6) -172.33 -0.000031 0.42 -171.91 42. D(H 12,N 4,C 1,C 0) 7.31 -0.000060 0.70 8.01 43. D(C 5,N 4,C 1,O 6) -5.18 -0.000022 -0.47 -5.65 44. D(C 5,N 4,C 1,C 0) 174.46 -0.000051 -0.18 174.28 45. D(H 7,C 5,N 4,H 12) -99.18 -0.000099 1.41 -97.77 46. D(H 7,C 5,N 4,C 1) 93.75 -0.000060 2.30 96.06 47. D(H 9,C 5,N 4,H 12) 21.55 -0.000156 1.50 23.05 48. D(H 9,C 5,N 4,C 1) -145.51 -0.000117 2.39 -143.12 49. D(H 8,C 5,N 4,H 12) 141.37 -0.000199 1.60 142.97 50. D(H 8,C 5,N 4,C 1) -25.69 -0.000160 2.49 -23.20 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.108433 -0.277612 -0.167653 C 1.342463 0.171304 -0.019215 S -1.251557 1.113983 -0.581946 H -0.930642 1.870611 0.503116 N 2.007312 0.394199 -1.192881 C 3.355593 0.942685 -1.226377 O 1.859943 0.318396 1.088063 H 4.116470 0.150439 -1.304707 H 3.536653 1.497162 -0.296529 H 3.458203 1.619619 -2.084736 H -0.419405 -0.747391 0.771403 H -0.235100 -1.000864 -0.986269 H 1.472400 0.370769 -2.055670 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.204909534688498 -0.524611220019369 -0.316818451698055 1 C 6.0000 0 12.011 2.536888131350652 0.323717817604699 -0.036311150911939 2 S 16.0000 0 32.060 -2.365099650277226 2.105122931383136 -1.099717753474798 3 H 1.0000 0 1.008 -1.758658194971002 3.534942737911092 0.950751833007123 4 N 7.0000 0 14.007 3.793269266013711 0.744927594925158 -2.254219116358733 5 C 6.0000 0 12.011 6.341152033681503 1.781416926834359 -2.317516685448449 6 O 8.0000 0 15.999 3.514782114548824 0.601681211772802 2.056141855677636 7 H 1.0000 0 1.008 7.779001128057353 0.284289439226926 -2.465538410890987 8 H 1.0000 0 1.008 6.683306128682527 2.829225734978416 -0.560357884212353 9 H 1.0000 0 1.008 6.535056607928999 3.060636448270111 -3.939580211843866 10 H 1.0000 0 1.008 -0.792560698839218 -1.412364222820178 1.457740366725710 11 H 1.0000 0 1.008 -0.444275009103420 -1.891358956376873 -1.863778397321282 12 H 1.0000 0 1.008 2.782433246904869 0.700651432326098 -3.884653373210786 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.525995 0.000 0.000 S 1 2 0 1.847947 112.857 0.000 H 3 1 2 1.361188 95.396 303.156 N 2 1 3 1.367186 115.266 282.488 C 5 2 1 1.455961 122.106 174.270 O 2 1 3 1.231051 121.487 102.406 H 6 5 2 1.101237 111.743 96.046 H 6 5 2 1.097654 108.878 336.788 H 6 5 2 1.097975 109.681 216.869 H 1 2 3 1.095090 108.227 238.207 H 1 2 3 1.099668 112.050 118.151 H 5 2 1 1.015423 118.001 8.013 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.883713 0.000 0.000 S 1 2 0 3.492113 112.857 0.000 H 3 1 2 2.572272 95.396 303.156 N 2 1 3 2.583607 115.266 282.488 C 5 2 1 2.751368 122.106 174.270 O 2 1 3 2.326349 121.487 102.406 H 6 5 2 2.081036 111.743 96.046 H 6 5 2 2.074266 108.878 336.788 H 6 5 2 2.074871 109.681 216.869 H 1 2 3 2.069420 108.227 238.207 H 1 2 3 2.078071 112.050 118.151 H 5 2 1 1.918871 118.001 8.013 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.243e-04 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.026 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14857 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14857 Total number of batches ... 238 Average number of points per batch ... 62 Average number of grid points per atom ... 1143 Average number of shells per batch ... 66.90 (80.61%) Average number of basis functions per batch ... 134.45 (84.56%) Average number of large shells per batch ... 56.74 (84.81%) Average number of large basis fcns per batch ... 114.23 (84.96%) Maximum spatial batch extension ... 3.61, 4.06, 3.11 au Average spatial batch extension ... 0.21, 0.22, 0.21 au Time for grid setup = 0.101 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3354902907 0.000000000000 0.00104420 0.00003039 0.0112115 0.7000 1 -646.3356212564 -0.000130965674 0.00103345 0.00003100 0.0085966 0.7000 ***Turning on DIIS*** 2 -646.3357216039 -0.000100347474 0.00275822 0.00008401 0.0062138 0.0000 3 -646.3359580555 -0.000236451684 0.00032830 0.00001192 0.0001914 0.0000 4 -646.3359585527 -0.000000497172 0.00007426 0.00000337 0.0001588 0.0000 5 -646.3359586426 -0.000000089918 0.00006698 0.00000186 0.0001615 0.0000 6 -646.3359587075 -0.000000064873 0.00004591 0.00000094 0.0000814 0.0000 7 -646.3359587143 -0.000000006747 0.00001843 0.00000043 0.0000456 0.0000 8 -646.3359587180 -0.000000003718 0.00000373 0.00000013 0.0000084 0.0000 9 -646.3359587204 -0.000000002400 0.00000197 0.00000006 0.0000031 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57549 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57549 Total number of batches ... 908 Average number of points per batch ... 63 Average number of grid points per atom ... 4427 Average number of shells per batch ... 64.10 (77.22%) Average number of basis functions per batch ... 129.12 (81.21%) Average number of large shells per batch ... 53.57 (83.58%) Average number of large basis fcns per batch ... 108.13 (83.74%) Maximum spatial batch extension ... 14.35, 16.46, 16.39 au Average spatial batch extension ... 0.20, 0.21, 0.20 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000212336 Integrated number of electrons ... 55.999992032 Previous integrated no of electrons ... 56.003937166 Total Energy : -646.33574639 Eh -17587.68980 eV Last Energy change ... -2.7391e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.7165e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 8 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.335746387005 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000490993 0.000027845 -0.000162717 2 C : -0.001162369 -0.000106289 0.000758421 3 S : 0.000145609 0.000130056 0.000318574 4 H : -0.000063973 -0.000100119 -0.000058381 5 N : 0.000114825 -0.000474627 -0.000312716 6 C : 0.000784622 0.000510261 -0.000097556 7 O : 0.000001675 -0.000041076 -0.000388822 8 H : 0.000037755 0.000133966 0.000268990 9 H : 0.000220783 0.000052791 -0.000103069 10 H : -0.000054428 -0.000179103 -0.000117642 11 H : -0.000239388 -0.000054893 -0.000057283 12 H : -0.000050381 -0.000140262 0.000101449 13 H : -0.000225722 0.000241449 -0.000149250 Norm of the cartesian gradient ... 0.002041589 RMS gradient ... 0.000326916 MAX gradient ... 0.001162369 ------- TIMINGS ------- Total SCF gradient time ... 3.253 sec One electron gradient .... 0.047 sec ( 1.4%) Prescreening matrices .... 0.052 sec ( 1.6%) RI-J Coulomb gradient .... 0.409 sec ( 12.6%) XC gradient .... 2.240 sec ( 68.9%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.335746387 Eh Current gradient norm .... 0.002041589 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.962316477 Lowest eigenvalues of augmented Hessian: -0.000091820 0.001016610 0.003217721 0.004165482 0.012226434 Length of the computed step .... 0.282580605 The final length of the internal step .... 0.282580605 Converting the step to cartesian space: Initial RMS(Int)= 0.0399629325 Transforming coordinates: Iter 0: RMS(Cart)= 0.0771112903 RMS(Int)= 0.8871797234 Iter 1: RMS(Cart)= 0.0036805257 RMS(Int)= 0.0030830935 Iter 2: RMS(Cart)= 0.0003826153 RMS(Int)= 0.0002582293 Iter 3: RMS(Cart)= 0.0000404940 RMS(Int)= 0.0000338920 Iter 4: RMS(Cart)= 0.0000042840 RMS(Int)= 0.0000030471 Iter 5: RMS(Cart)= 0.0000004545 RMS(Int)= 0.0000003757 Iter 6: RMS(Cart)= 0.0000000482 RMS(Int)= 0.0000000354 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00003433 0.00000500 NO RMS gradient 0.00027652 0.00010000 NO MAX gradient 0.00110386 0.00030000 NO RMS step 0.03996293 0.00200000 NO MAX step 0.10921590 0.00400000 NO .................................................... Max(Bonds) 0.0030 Max(Angles) 0.69 Max(Dihed) 6.26 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5260 -0.000251 -0.0021 1.5239 2. B(S 2,C 0) 1.8479 -0.000079 0.0006 1.8486 3. B(H 3,S 2) 1.3612 -0.000115 -0.0004 1.3608 4. B(N 4,C 1) 1.3672 0.000922 0.0017 1.3688 5. B(C 5,N 4) 1.4560 0.001104 0.0030 1.4590 6. B(O 6,C 1) 1.2311 -0.000352 -0.0002 1.2309 7. B(H 7,C 5) 1.1012 -0.000085 -0.0003 1.1009 8. B(H 8,C 5) 1.0977 -0.000030 -0.0004 1.0973 9. B(H 9,C 5) 1.0980 -0.000024 0.0001 1.0981 10. B(H 10,C 0) 1.0951 0.000045 -0.0001 1.0950 11. B(H 11,C 0) 1.0997 0.000016 0.0001 1.0997 12. B(H 12,N 4) 1.0154 0.000241 0.0010 1.0164 13. A(C 1,C 0,H 11) 112.05 0.000108 0.07 112.12 14. A(C 1,C 0,S 2) 112.86 -0.000325 0.35 113.21 15. A(S 2,C 0,H 10) 109.85 -0.000188 -0.52 109.33 16. A(C 1,C 0,H 10) 108.23 0.000300 0.23 108.46 17. A(H 10,C 0,H 11) 108.87 -0.000168 -0.44 108.43 18. A(S 2,C 0,H 11) 104.90 0.000257 0.26 105.16 19. A(N 4,C 1,O 6) 123.25 -0.000343 0.02 123.27 20. A(C 0,C 1,N 4) 115.27 0.000307 -0.03 115.23 21. A(C 0,C 1,O 6) 121.49 0.000036 0.01 121.50 22. A(C 0,S 2,H 3) 95.40 -0.000018 -0.02 95.37 23. A(C 5,N 4,H 12) 118.49 -0.000244 -0.69 117.79 24. A(C 1,N 4,H 12) 118.00 -0.000229 -0.27 117.73 25. A(C 1,N 4,C 5) 122.11 0.000472 0.50 122.60 26. A(N 4,C 5,H 7) 111.74 0.000115 -0.14 111.60 27. A(H 8,C 5,H 9) 109.60 -0.000004 0.27 109.87 28. A(H 7,C 5,H 9) 108.87 0.000016 0.27 109.14 29. A(N 4,C 5,H 9) 109.68 -0.000237 0.00 109.68 30. A(H 7,C 5,H 8) 108.04 -0.000270 -0.13 107.91 31. A(N 4,C 5,H 8) 108.88 0.000378 -0.27 108.61 32. D(N 4,C 1,C 0,H 11) 40.64 -0.000077 3.73 44.37 33. D(N 4,C 1,C 0,S 2) -77.51 -0.000259 3.12 -74.40 34. D(O 6,C 1,C 0,H 10) -19.39 0.000048 3.88 -15.51 35. D(N 4,C 1,C 0,H 10) 160.70 -0.000022 3.38 164.08 36. D(O 6,C 1,C 0,H 11) -139.44 -0.000007 4.23 -135.22 37. D(O 6,C 1,C 0,S 2) 102.41 -0.000190 3.61 106.02 38. D(H 3,S 2,C 0,C 1) -56.84 -0.000017 -0.48 -57.32 39. D(H 3,S 2,C 0,H 11) -179.10 -0.000133 -0.93 -180.03 40. D(H 3,S 2,C 0,H 10) 64.03 0.000015 -0.30 63.72 41. D(H 12,N 4,C 1,O 6) -171.90 -0.000092 0.96 -170.94 42. D(H 12,N 4,C 1,C 0) 8.01 -0.000020 1.46 9.48 43. D(C 5,N 4,C 1,O 6) -5.65 -0.000129 -0.56 -6.21 44. D(C 5,N 4,C 1,C 0) 174.27 -0.000058 -0.06 174.21 45. D(H 7,C 5,N 4,H 12) -97.76 -0.000155 4.40 -93.36 46. D(H 7,C 5,N 4,C 1) 96.05 -0.000120 5.84 101.88 47. D(H 9,C 5,N 4,H 12) 23.06 -0.000220 4.65 27.72 48. D(H 9,C 5,N 4,C 1) -143.13 -0.000185 6.09 -137.04 49. D(H 8,C 5,N 4,H 12) 142.98 -0.000137 4.82 147.80 50. D(H 8,C 5,N 4,C 1) -23.21 -0.000101 6.26 -16.95 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.104318 -0.280251 -0.150674 C 1.345544 0.165614 -0.004463 S -1.242365 1.091432 -0.641197 H -0.941258 1.891579 0.417506 N 2.006594 0.396096 -1.180732 C 3.357407 0.945140 -1.230068 O 1.869828 0.295925 1.101522 H 4.106486 0.161921 -1.423773 H 3.586838 1.398416 -0.257497 H 3.419046 1.705446 -2.019976 H -0.435376 -0.702040 0.804021 H -0.225220 -1.046673 -0.930017 H 1.460694 0.400694 -2.038052 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.197132301140356 -0.529596849709911 -0.284733284484617 1 C 6.0000 0 12.011 2.542709905935932 0.312965018709730 -0.008433080713633 2 S 16.0000 0 32.060 -2.347730346372735 2.062508493896019 -1.211687363901172 3 H 1.0000 0 1.008 -1.778718950123229 3.574566287590101 0.788971779288577 4 N 7.0000 0 14.007 3.791913704374686 0.748512647006758 -2.231259733521517 5 C 6.0000 0 12.011 6.344579642890983 1.786054904203086 -2.324491800995326 6 O 8.0000 0 15.999 3.533462994555792 0.559217667857191 2.081575184024916 7 H 1.0000 0 1.008 7.760134020136019 0.305987076099111 -2.690540303902469 8 H 1.0000 0 1.008 6.778140756686052 2.642623425830061 -0.486599395497793 9 H 1.0000 0 1.008 6.461060011918089 3.222826048011695 -3.817200948108542 10 H 1.0000 0 1.008 -0.822740550509121 -1.326662486477229 1.519378844130044 11 H 1.0000 0 1.008 -0.425604492537518 -1.977926108167177 -1.757476820031855 12 H 1.0000 0 1.008 2.760311173474481 0.757201751166941 -3.851360456247392 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.523901 0.000 0.000 S 1 2 0 1.848588 113.209 0.000 H 3 1 2 1.360791 95.373 302.683 N 2 1 3 1.368838 115.232 285.605 C 5 2 1 1.458965 122.653 174.218 O 2 1 3 1.230876 121.496 106.015 H 6 5 2 1.100941 111.604 101.894 H 6 5 2 1.097266 108.607 343.053 H 6 5 2 1.098098 109.686 222.968 H 1 2 3 1.094965 108.464 238.472 H 1 2 3 1.099725 112.117 118.768 H 5 2 1 1.016379 117.789 9.471 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.879755 0.000 0.000 S 1 2 0 3.493326 113.209 0.000 H 3 1 2 2.571523 95.373 302.683 N 2 1 3 2.586730 115.232 285.605 C 5 2 1 2.757044 122.653 174.218 O 2 1 3 2.326019 121.496 106.015 H 6 5 2 2.080477 111.604 101.894 H 6 5 2 2.073532 108.607 343.053 H 6 5 2 2.075105 109.686 222.968 H 1 2 3 2.069183 108.464 238.472 H 1 2 3 2.078180 112.117 118.768 H 5 2 1 1.920678 117.789 9.471 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.208e-04 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14856 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14856 Total number of batches ... 238 Average number of points per batch ... 62 Average number of grid points per atom ... 1143 Average number of shells per batch ... 67.23 (80.99%) Average number of basis functions per batch ... 135.42 (85.17%) Average number of large shells per batch ... 57.29 (85.22%) Average number of large basis fcns per batch ... 115.81 (85.52%) Maximum spatial batch extension ... 3.64, 5.04, 3.11 au Average spatial batch extension ... 0.21, 0.23, 0.21 au Time for grid setup = 0.101 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3319107609 0.000000000000 0.00306096 0.00008580 0.0323491 0.7000 1 -646.3329910374 -0.001080276429 0.00308590 0.00008781 0.0247996 0.7000 ***Turning on DIIS*** 2 -646.3338204863 -0.000829448972 0.00836280 0.00023900 0.0179233 0.0000 3 -646.3357761208 -0.001955634512 0.00109782 0.00003660 0.0005490 0.0000 4 -646.3357807100 -0.000004589134 0.00018867 0.00000925 0.0004213 0.0000 5 -646.3357812914 -0.000000581471 0.00017245 0.00000505 0.0003979 0.0000 6 -646.3357817932 -0.000000501800 0.00015221 0.00000280 0.0002276 0.0000 7 -646.3357818417 -0.000000048503 0.00006125 0.00000126 0.0001311 0.0000 8 -646.3357818802 -0.000000038449 0.00000946 0.00000037 0.0000246 0.0000 9 -646.3357818806 -0.000000000385 0.00000539 0.00000015 0.0000115 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57533 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57533 Total number of batches ... 904 Average number of points per batch ... 63 Average number of grid points per atom ... 4426 Average number of shells per batch ... 64.53 (77.74%) Average number of basis functions per batch ... 130.11 (81.83%) Average number of large shells per batch ... 54.08 (83.81%) Average number of large basis fcns per batch ... 109.24 (83.96%) Maximum spatial batch extension ... 14.35, 16.38, 16.53 au Average spatial batch extension ... 0.19, 0.20, 0.19 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000048287 Integrated number of electrons ... 56.000057083 Previous integrated no of electrons ... 56.002497746 Total Energy : -646.33583017 Eh -17587.69208 eV Last Energy change ... -1.9304e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1094e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 7 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.335830168175 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002559513 0.000477048 -0.000869763 2 C : -0.003618293 -0.000404491 0.001340348 3 S : 0.000066998 0.000362591 0.001078508 4 H : -0.000101960 -0.000307365 -0.000164915 5 N : -0.000220332 -0.001165283 0.000534207 6 C : 0.002553696 0.001807888 -0.001248034 7 O : 0.000125126 -0.000018115 -0.000638966 8 H : 0.000021494 0.000139721 0.000720557 9 H : 0.000523819 -0.000296339 -0.000037311 10 H : -0.000534086 -0.000442723 -0.000260554 11 H : -0.001103816 -0.000073030 -0.000302438 12 H : -0.000260176 -0.000656489 0.000594477 13 H : -0.000011982 0.000576587 -0.000746115 Norm of the cartesian gradient ... 0.006480010 RMS gradient ... 0.001037632 MAX gradient ... 0.003618293 ------- TIMINGS ------- Total SCF gradient time ... 3.151 sec One electron gradient .... 0.062 sec ( 2.0%) Prescreening matrices .... 0.051 sec ( 1.6%) RI-J Coulomb gradient .... 0.407 sec ( 12.9%) XC gradient .... 2.167 sec ( 68.8%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.335830168 Eh Current gradient norm .... 0.006480010 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.769854009 Lowest eigenvalues of augmented Hessian: -0.000285561 0.000349917 0.003099862 0.004135981 0.012772592 Length of the computed step .... 0.829014361 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000286 iter: 1 x= -0.000450 g= 3642.105619 f(x)= 0.597265 iter: 2 x= -0.000648 g= 1232.755314 f(x)= 0.244117 iter: 3 x= -0.000832 g= 483.768041 f(x)= 0.089336 iter: 4 x= -0.000933 g= 247.878157 f(x)= 0.024992 iter: 5 x= -0.000953 g= 181.717822 f(x)= 0.003565 iter: 6 x= -0.000953 g= 171.676609 f(x)= 0.000100 iter: 7 x= -0.000953 g= 171.390647 f(x)= 0.000000 iter: 8 x= -0.000953 g= 171.390408 f(x)= 0.000000 The output lambda is .... -0.000953 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0835607647 RMS(Int)= 0.0424004383 Iter 1: RMS(Cart)= 0.0042282964 RMS(Int)= 0.0035326730 Iter 2: RMS(Cart)= 0.0004688911 RMS(Int)= 0.0003163956 Iter 3: RMS(Cart)= 0.0000529874 RMS(Int)= 0.0000441956 Iter 4: RMS(Cart)= 0.0000059863 RMS(Int)= 0.0000042712 Iter 5: RMS(Cart)= 0.0000006772 RMS(Int)= 0.0000005563 Iter 6: RMS(Cart)= 0.0000000766 RMS(Int)= 0.0000000566 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00008378 0.00000500 NO RMS gradient 0.00078480 0.00010000 NO MAX gradient 0.00284311 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.10720236 0.00400000 NO .................................................... Max(Bonds) 0.0020 Max(Angles) 0.57 Max(Dihed) 6.14 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5239 -0.001095 -0.0015 1.5224 2. B(S 2,C 0) 1.8486 -0.000168 0.0008 1.8494 3. B(H 3,S 2) 1.3608 -0.000331 -0.0002 1.3606 4. B(N 4,C 1) 1.3688 0.002141 0.0008 1.3697 5. B(C 5,N 4) 1.4590 0.002843 0.0020 1.4609 6. B(O 6,C 1) 1.2309 -0.000519 0.0000 1.2309 7. B(H 7,C 5) 1.1009 -0.000204 -0.0002 1.1008 8. B(H 8,C 5) 1.0973 -0.000057 -0.0004 1.0968 9. B(H 9,C 5) 1.0981 -0.000150 0.0002 1.0983 10. B(H 10,C 0) 1.0950 0.000105 -0.0002 1.0948 11. B(H 11,C 0) 1.0997 0.000053 0.0000 1.0998 12. B(H 12,N 4) 1.0164 0.000639 0.0008 1.0172 13. A(C 1,C 0,H 11) 112.12 0.000355 -0.01 112.11 14. A(C 1,C 0,S 2) 113.21 -0.000514 0.43 113.64 15. A(S 2,C 0,H 10) 109.33 -0.001067 -0.42 108.91 16. A(C 1,C 0,H 10) 108.46 0.001078 0.18 108.64 17. A(H 10,C 0,H 11) 108.43 -0.000697 -0.39 108.04 18. A(S 2,C 0,H 11) 105.15 0.000752 0.15 105.31 19. A(N 4,C 1,O 6) 123.27 -0.000814 0.07 123.34 20. A(C 0,C 1,N 4) 115.23 0.000721 -0.05 115.18 21. A(C 0,C 1,O 6) 121.50 0.000092 -0.02 121.48 22. A(C 0,S 2,H 3) 95.37 -0.000208 -0.01 95.37 23. A(C 5,N 4,H 12) 117.84 -0.001561 -0.57 117.28 24. A(C 1,N 4,H 12) 117.79 -0.000417 -0.16 117.63 25. A(C 1,N 4,C 5) 122.65 0.002004 0.49 123.14 26. A(N 4,C 5,H 7) 111.60 0.000137 -0.15 111.45 27. A(H 8,C 5,H 9) 109.87 0.000390 0.22 110.09 28. A(H 7,C 5,H 9) 109.14 0.000371 0.27 109.41 29. A(N 4,C 5,H 9) 109.69 -0.000951 0.06 109.75 30. A(H 7,C 5,H 8) 107.91 -0.000651 -0.08 107.84 31. A(N 4,C 5,H 8) 108.61 0.000722 -0.33 108.27 32. D(N 4,C 1,C 0,H 11) 44.37 -0.000001 4.18 48.55 33. D(N 4,C 1,C 0,S 2) -74.40 -0.000868 3.69 -70.71 34. D(O 6,C 1,C 0,H 10) -15.51 0.000232 4.25 -11.26 35. D(N 4,C 1,C 0,H 10) 164.08 0.000061 3.81 167.89 36. D(O 6,C 1,C 0,H 11) -135.22 0.000169 4.62 -130.59 37. D(O 6,C 1,C 0,S 2) 106.02 -0.000698 4.13 110.15 38. D(H 3,S 2,C 0,C 1) -57.32 0.000036 -0.20 -57.52 39. D(H 3,S 2,C 0,H 11) 179.96 -0.000612 -0.55 179.41 40. D(H 3,S 2,C 0,H 10) 63.72 0.000309 0.02 63.74 41. D(H 12,N 4,C 1,O 6) -170.95 -0.000127 0.76 -170.19 42. D(H 12,N 4,C 1,C 0) 9.47 0.000042 1.22 10.69 43. D(C 5,N 4,C 1,O 6) -6.20 -0.000271 -0.06 -6.26 44. D(C 5,N 4,C 1,C 0) 174.22 -0.000102 0.39 174.61 45. D(H 7,C 5,N 4,H 12) -93.37 -0.000246 5.00 -88.37 46. D(H 7,C 5,N 4,C 1) 101.89 -0.000266 5.74 107.64 47. D(H 9,C 5,N 4,H 12) 27.71 -0.000334 5.29 33.00 48. D(H 9,C 5,N 4,C 1) -137.03 -0.000354 6.03 -131.00 49. D(H 8,C 5,N 4,H 12) 147.79 0.000014 5.40 153.19 50. D(H 8,C 5,N 4,C 1) -16.95 -0.000007 6.14 -10.80 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.099574 -0.283113 -0.131276 C 1.349595 0.161036 0.011194 S -1.234126 1.060514 -0.703695 H -0.949023 1.911907 0.318555 N 2.002782 0.405155 -1.167698 C 3.357684 0.947657 -1.233228 O 1.882553 0.270792 1.115266 H 4.083207 0.181883 -1.547682 H 3.641208 1.286949 -0.229454 H 3.386769 1.789351 -1.938235 H -0.448909 -0.653692 0.837843 H -0.214002 -1.092638 -0.866850 H 1.445735 0.437500 -2.018139 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.188168127166447 -0.535006065708213 -0.248075550872139 1 C 6.0000 0 12.011 2.550364966862527 0.304313078410415 0.021152914072533 2 S 16.0000 0 32.060 -2.332160373312216 2.004081142655935 -1.329791039990827 3 H 1.0000 0 1.008 -1.793393036355937 3.612981243722690 0.601981746137513 4 N 7.0000 0 14.007 3.784709246878382 0.765631473060439 -2.206629315698072 5 C 6.0000 0 12.011 6.345103845231951 1.790812353455761 -2.330463735307537 6 O 8.0000 0 15.999 3.557509310751198 0.511722316450690 2.107546555388557 7 H 1.0000 0 1.008 7.716142964365500 0.343709091323409 -2.924695461816313 8 H 1.0000 0 1.008 6.880886750604921 2.431980517392907 -0.433604380965500 9 H 1.0000 0 1.008 6.400065584237031 3.381382675997341 -3.662733965753310 10 H 1.0000 0 1.008 -0.848314873277121 -1.235297997044739 1.583292940797164 11 H 1.0000 0 1.008 -0.404404619922530 -2.064786923098367 -1.638108611534844 12 H 1.0000 0 1.008 2.732043930391816 0.826754969398107 -3.813729474418005 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.522385 0.000 0.000 S 1 2 0 1.849380 113.639 0.000 H 3 1 2 1.360570 95.367 302.484 N 2 1 3 1.369683 115.176 289.292 C 5 2 1 1.460946 123.166 174.615 O 2 1 3 1.230880 121.475 110.148 H 6 5 2 1.100761 111.454 107.642 H 6 5 2 1.096845 108.273 349.199 H 6 5 2 1.098330 109.750 229.005 H 1 2 3 1.094785 108.642 238.593 H 1 2 3 1.099770 112.110 119.262 H 5 2 1 1.017151 117.654 10.683 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.876891 0.000 0.000 S 1 2 0 3.494821 113.639 0.000 H 3 1 2 2.571104 95.367 302.484 N 2 1 3 2.588327 115.176 289.292 C 5 2 1 2.760788 123.166 174.615 O 2 1 3 2.326026 121.475 110.148 H 6 5 2 2.080136 111.454 107.642 H 6 5 2 2.072736 108.273 349.199 H 6 5 2 2.075543 109.750 229.005 H 1 2 3 2.068843 108.642 238.593 H 1 2 3 2.078264 112.110 119.262 H 5 2 1 1.922137 117.654 10.683 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.175e-04 Time for diagonalization ... 0.024 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.036 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14856 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14856 Total number of batches ... 237 Average number of points per batch ... 62 Average number of grid points per atom ... 1143 Average number of shells per batch ... 67.19 (80.96%) Average number of basis functions per batch ... 135.39 (85.15%) Average number of large shells per batch ... 57.32 (85.31%) Average number of large basis fcns per batch ... 115.90 (85.61%) Maximum spatial batch extension ... 3.72, 5.04, 3.22 au Average spatial batch extension ... 0.21, 0.24, 0.21 au Time for grid setup = 0.107 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3311246329 0.000000000000 0.00336011 0.00009268 0.0347022 0.7000 1 -646.3324029682 -0.001278335289 0.00336762 0.00009465 0.0265986 0.7000 ***Turning on DIIS*** 2 -646.3333859231 -0.000982954863 0.00910292 0.00025769 0.0192212 0.0000 3 -646.3357039917 -0.002318068570 0.00128088 0.00004002 0.0005856 0.0000 4 -646.3357097878 -0.000005796106 0.00025341 0.00001019 0.0005140 0.0000 5 -646.3357104678 -0.000000680013 0.00013021 0.00000493 0.0003489 0.0000 6 -646.3357109956 -0.000000527796 0.00017292 0.00000299 0.0002138 0.0000 7 -646.3357110352 -0.000000039621 0.00008100 0.00000148 0.0001517 0.0000 8 -646.3357110795 -0.000000044355 0.00001016 0.00000042 0.0000279 0.0000 9 -646.3357110822 -0.000000002663 0.00000521 0.00000016 0.0000133 0.0000 10 -646.3357110807 0.000000001478 0.00000122 0.00000004 0.0000031 0.0000 11 -646.3357110813 -0.000000000539 0.00000080 0.00000003 0.0000012 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57537 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57537 Total number of batches ... 905 Average number of points per batch ... 63 Average number of grid points per atom ... 4426 Average number of shells per batch ... 64.07 (77.19%) Average number of basis functions per batch ... 129.20 (81.26%) Average number of large shells per batch ... 53.48 (83.47%) Average number of large basis fcns per batch ... 107.91 (83.52%) Maximum spatial batch extension ... 14.64, 16.64, 16.68 au Average spatial batch extension ... 0.20, 0.21, 0.20 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000234385 Integrated number of electrons ... 56.000115295 Previous integrated no of electrons ... 56.001303664 Total Energy : -646.33594547 Eh -17587.69522 eV Last Energy change ... -1.0634e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1550e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 9 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.335945467429 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.004413714 0.000824787 -0.001486169 2 C : -0.005436175 -0.000834952 0.001572392 3 S : -0.000089319 0.000516640 0.001702593 4 H : -0.000124662 -0.000408427 -0.000209479 5 N : -0.000676903 -0.001536005 0.001572093 6 C : 0.003956009 0.002737819 -0.002309884 7 O : 0.000211813 0.000181695 -0.000624297 8 H : 0.000038643 0.000080043 0.001136726 9 H : 0.000670101 -0.000793454 -0.000041038 10 H : -0.001030695 -0.000540352 -0.000496707 11 H : -0.001810753 -0.000116350 -0.000593827 12 H : -0.000485742 -0.000992990 0.001012667 13 H : 0.000363970 0.000881546 -0.001235070 Norm of the cartesian gradient ... 0.010248805 RMS gradient ... 0.001641122 MAX gradient ... 0.005436175 ------- TIMINGS ------- Total SCF gradient time ... 3.166 sec One electron gradient .... 0.047 sec ( 1.5%) Prescreening matrices .... 0.052 sec ( 1.6%) RI-J Coulomb gradient .... 0.432 sec ( 13.6%) XC gradient .... 2.189 sec ( 69.1%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.335945467 Eh Current gradient norm .... 0.010248805 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.736784629 Lowest eigenvalues of augmented Hessian: -0.000447964 0.000388767 0.002669637 0.004073008 0.013687853 Length of the computed step .... 0.917673203 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000448 iter: 1 x= -0.000653 g= 3669.337527 f(x)= 0.752124 iter: 2 x= -0.000912 g= 1207.945180 f(x)= 0.313218 iter: 3 x= -0.001179 g= 448.938771 f(x)= 0.119701 iter: 4 x= -0.001356 g= 209.992909 f(x)= 0.037192 iter: 5 x= -0.001406 g= 138.706910 f(x)= 0.006895 iter: 6 x= -0.001409 g= 124.676661 f(x)= 0.000357 iter: 7 x= -0.001409 g= 123.927472 f(x)= 0.000001 iter: 8 x= -0.001409 g= 123.925212 f(x)= 0.000000 iter: 9 x= -0.001409 g= 123.925212 f(x)= 0.000000 The output lambda is .... -0.001409 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0837720603 RMS(Int)= 0.0423660229 Iter 1: RMS(Cart)= 0.0042949083 RMS(Int)= 0.0035825868 Iter 2: RMS(Cart)= 0.0004763846 RMS(Int)= 0.0003235146 Iter 3: RMS(Cart)= 0.0000542723 RMS(Int)= 0.0000449808 Iter 4: RMS(Cart)= 0.0000061762 RMS(Int)= 0.0000044408 Iter 5: RMS(Cart)= 0.0000007036 RMS(Int)= 0.0000005726 Iter 6: RMS(Cart)= 0.0000000803 RMS(Int)= 0.0000000598 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00011530 0.00000500 NO RMS gradient 0.00119403 0.00010000 NO MAX gradient 0.00398221 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.11005245 0.00400000 NO .................................................... Max(Bonds) 0.0013 Max(Angles) 0.64 Max(Dihed) 6.31 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5224 -0.001818 -0.0009 1.5215 2. B(S 2,C 0) 1.8494 -0.000240 0.0010 1.8504 3. B(H 3,S 2) 1.3606 -0.000438 0.0002 1.3607 4. B(N 4,C 1) 1.3697 0.002937 -0.0013 1.3684 5. B(C 5,N 4) 1.4609 0.003982 -0.0004 1.4605 6. B(O 6,C 1) 1.2309 -0.000448 0.0008 1.2317 7. B(H 7,C 5) 1.1008 -0.000346 0.0000 1.1008 8. B(H 8,C 5) 1.0968 -0.000122 -0.0005 1.0964 9. B(H 9,C 5) 1.0983 -0.000124 0.0005 1.0988 10. B(H 10,C 0) 1.0948 0.000100 -0.0003 1.0944 11. B(H 11,C 0) 1.0998 0.000091 0.0000 1.0998 12. B(H 12,N 4) 1.0172 0.000862 0.0003 1.0174 13. A(C 1,C 0,H 11) 112.11 0.000545 -0.08 112.03 14. A(C 1,C 0,S 2) 113.64 -0.000465 0.64 114.28 15. A(S 2,C 0,H 10) 108.91 -0.001880 -0.32 108.59 16. A(C 1,C 0,H 10) 108.64 0.001690 0.07 108.71 17. A(H 10,C 0,H 11) 108.04 -0.001128 -0.35 107.70 18. A(S 2,C 0,H 11) 105.30 0.001063 -0.02 105.28 19. A(N 4,C 1,O 6) 123.34 -0.001060 0.18 123.52 20. A(C 0,C 1,N 4) 115.18 0.000913 -0.10 115.08 21. A(C 0,C 1,O 6) 121.47 0.000144 -0.09 121.38 22. A(C 0,S 2,H 3) 95.37 -0.000269 0.02 95.39 23. A(C 5,N 4,H 12) 117.30 -0.002830 -0.41 116.88 24. A(C 1,N 4,H 12) 117.65 -0.000469 0.12 117.78 25. A(C 1,N 4,C 5) 123.17 0.003363 0.58 123.75 26. A(N 4,C 5,H 7) 111.45 0.000216 -0.19 111.26 27. A(H 8,C 5,H 9) 110.09 0.000893 0.24 110.33 28. A(H 7,C 5,H 9) 109.41 0.000714 0.33 109.74 29. A(N 4,C 5,H 9) 109.75 -0.001606 0.12 109.87 30. A(H 7,C 5,H 8) 107.83 -0.000949 -0.02 107.82 31. A(N 4,C 5,H 8) 108.27 0.000768 -0.49 107.78 32. D(N 4,C 1,C 0,H 11) 48.55 0.000052 4.16 52.71 33. D(N 4,C 1,C 0,S 2) -70.71 -0.001400 3.79 -66.92 34. D(O 6,C 1,C 0,H 10) -11.26 0.000317 3.96 -7.30 35. D(N 4,C 1,C 0,H 10) 167.89 0.000094 3.72 171.61 36. D(O 6,C 1,C 0,H 11) -130.59 0.000274 4.40 -126.19 37. D(O 6,C 1,C 0,S 2) 110.15 -0.001177 4.03 114.17 38. D(H 3,S 2,C 0,C 1) -57.52 0.000105 0.51 -57.00 39. D(H 3,S 2,C 0,H 11) 179.41 -0.001037 0.22 179.63 40. D(H 3,S 2,C 0,H 10) 63.74 0.000603 0.79 64.53 41. D(H 12,N 4,C 1,O 6) -170.19 -0.000078 0.28 -169.91 42. D(H 12,N 4,C 1,C 0) 10.68 0.000137 0.52 11.20 43. D(C 5,N 4,C 1,O 6) -6.26 -0.000294 1.30 -4.96 44. D(C 5,N 4,C 1,C 0) 174.62 -0.000079 1.54 176.15 45. D(H 7,C 5,N 4,H 12) -88.37 -0.000302 5.86 -82.51 46. D(H 7,C 5,N 4,C 1) 107.64 -0.000435 4.84 112.48 47. D(H 9,C 5,N 4,H 12) 32.99 -0.000350 6.24 39.23 48. D(H 9,C 5,N 4,C 1) -131.00 -0.000483 5.22 -125.78 49. D(H 8,C 5,N 4,H 12) 153.18 0.000254 6.31 159.49 50. D(H 8,C 5,N 4,C 1) -10.80 0.000121 5.28 -5.52 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.093112 -0.284927 -0.112012 C 1.354138 0.163541 0.027007 S -1.234909 1.019149 -0.759909 H -0.958133 1.927127 0.215078 N 1.995075 0.428660 -1.152563 C 3.357500 0.948240 -1.236354 O 1.894574 0.253647 1.130081 H 4.043369 0.202515 -1.666670 H 3.696022 1.166220 -0.216609 H 3.371978 1.861731 -1.846853 H -0.455436 -0.610357 0.868104 H -0.197697 -1.132286 -0.805283 H 1.430531 0.480041 -1.997418 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.175955307502884 -0.538433891835009 -0.211671291702512 1 C 6.0000 0 12.011 2.558949031462828 0.309048615425442 0.051035536561024 2 S 16.0000 0 32.060 -2.333638914161463 1.925912255422130 -1.436020587650108 3 H 1.0000 0 1.008 -1.810609209001370 3.641742628520422 0.406439387399978 4 N 7.0000 0 14.007 3.770144482015457 0.810049589475226 -2.178027711901041 5 C 6.0000 0 12.011 6.344755203494724 1.791914170182269 -2.336371338870646 6 O 8.0000 0 15.999 3.580225063238594 0.479322803664923 2.135543847128915 7 H 1.0000 0 1.008 7.640860526198121 0.382698296563636 -3.149550391864972 8 H 1.0000 0 1.008 6.984469948344126 2.203836243352320 -0.409331101969668 9 H 1.0000 0 1.008 6.372114445073446 3.518161007680159 -3.490045774887618 10 H 1.0000 0 1.008 -0.860648890294985 -1.153408484042056 1.640479590141010 11 H 1.0000 0 1.008 -0.373592624718203 -2.139710877051633 -1.521765191923714 12 H 1.0000 0 1.008 2.703311815140682 0.907145518658548 -3.774572350421426 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.521506 0.000 0.000 S 1 2 0 1.850428 114.280 0.000 H 3 1 2 1.360746 95.386 302.996 N 2 1 3 1.368383 115.080 293.079 C 5 2 1 1.460544 123.732 176.138 O 2 1 3 1.231650 121.384 114.171 H 6 5 2 1.100770 111.263 112.468 H 6 5 2 1.096355 107.782 354.464 H 6 5 2 1.098810 109.872 234.208 H 1 2 3 1.094446 108.706 238.532 H 1 2 3 1.099810 112.033 119.637 H 5 2 1 1.017413 117.755 11.222 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.875229 0.000 0.000 S 1 2 0 3.496803 114.280 0.000 H 3 1 2 2.571438 95.386 302.996 N 2 1 3 2.585869 115.080 293.079 C 5 2 1 2.760027 123.732 176.138 O 2 1 3 2.327482 121.384 114.171 H 6 5 2 2.080153 111.263 112.468 H 6 5 2 2.071811 107.782 354.464 H 6 5 2 2.076449 109.872 234.208 H 1 2 3 2.068203 108.706 238.532 H 1 2 3 2.078339 112.033 119.637 H 5 2 1 1.922632 117.755 11.222 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.152e-04 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14878 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14878 Total number of batches ... 237 Average number of points per batch ... 62 Average number of grid points per atom ... 1144 Average number of shells per batch ... 67.19 (80.96%) Average number of basis functions per batch ... 135.45 (85.19%) Average number of large shells per batch ... 57.29 (85.26%) Average number of large basis fcns per batch ... 115.81 (85.50%) Maximum spatial batch extension ... 3.84, 5.32, 2.69 au Average spatial batch extension ... 0.21, 0.24, 0.20 au Time for grid setup = 0.106 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3311224903 0.000000000000 0.00332212 0.00009304 0.0344630 0.7000 1 -646.3324347720 -0.001312281623 0.00328927 0.00009462 0.0264125 0.7000 ***Turning on DIIS*** 2 -646.3334448670 -0.001010095029 0.00882166 0.00025730 0.0190855 0.0000 3 -646.3358270903 -0.002382223328 0.00157617 0.00004221 0.0007153 0.0000 4 -646.3358331420 -0.000006051672 0.00052583 0.00001348 0.0006294 0.0000 5 -646.3358339727 -0.000000830732 0.00017879 0.00000473 0.0003146 0.0000 6 -646.3358344272 -0.000000454508 0.00004409 0.00000141 0.0001005 0.0000 7 -646.3358344594 -0.000000032192 0.00002135 0.00000077 0.0000548 0.0000 8 -646.3358344648 -0.000000005397 0.00002586 0.00000045 0.0000309 0.0000 9 -646.3358344665 -0.000000001717 0.00001319 0.00000022 0.0000213 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57532 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57532 Total number of batches ... 906 Average number of points per batch ... 63 Average number of grid points per atom ... 4426 Average number of shells per batch ... 63.70 (76.75%) Average number of basis functions per batch ... 128.28 (80.68%) Average number of large shells per batch ... 53.13 (83.40%) Average number of large basis fcns per batch ... 107.18 (83.55%) Maximum spatial batch extension ... 15.49, 16.64, 16.83 au Average spatial batch extension ... 0.20, 0.22, 0.21 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000273547 Integrated number of electrons ... 56.000122012 Previous integrated no of electrons ... 56.000379366 Total Energy : -646.33610802 Eh -17587.69964 eV Last Energy change ... -3.4744e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6245e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 11 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.336108016936 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.006121238 0.001226439 -0.002037403 2 C : -0.006015101 -0.001600724 0.000535658 3 S : -0.000635281 0.000491728 0.002059661 4 H : -0.000066423 -0.000319720 -0.000145837 5 N : -0.001322830 -0.001370258 0.003340645 6 C : 0.004529671 0.003215924 -0.003446365 7 O : 0.000340269 0.000682604 0.000333678 8 H : 0.000160715 -0.000297893 0.001543625 9 H : 0.000348893 -0.001536108 -0.000234566 10 H : -0.001631071 -0.000352644 -0.000730478 11 H : -0.002248305 -0.000189684 -0.001016918 12 H : -0.000744737 -0.001149384 0.001326167 13 H : 0.001162963 0.001199719 -0.001527868 Norm of the cartesian gradient ... 0.012985629 RMS gradient ... 0.002079365 MAX gradient ... 0.006121238 ------- TIMINGS ------- Total SCF gradient time ... 3.199 sec One electron gradient .... 0.048 sec ( 1.5%) Prescreening matrices .... 0.051 sec ( 1.6%) RI-J Coulomb gradient .... 0.405 sec ( 12.7%) XC gradient .... 2.226 sec ( 69.6%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.336108017 Eh Current gradient norm .... 0.012985629 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.789377761 Lowest eigenvalues of augmented Hessian: -0.000495714 0.000303235 0.002585800 0.004026546 0.012357983 Length of the computed step .... 0.777711002 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000496 iter: 1 x= -0.000717 g= 2326.086270 f(x)= 0.514834 iter: 2 x= -0.000983 g= 789.442640 f(x)= 0.210196 iter: 3 x= -0.001227 g= 313.178566 f(x)= 0.076332 iter: 4 x= -0.001354 g= 164.168006 f(x)= 0.020779 iter: 5 x= -0.001376 g= 123.436659 f(x)= 0.002743 iter: 6 x= -0.001376 g= 117.743438 f(x)= 0.000064 iter: 7 x= -0.001376 g= 117.608823 f(x)= 0.000000 iter: 8 x= -0.001376 g= 117.608745 f(x)= 0.000000 The output lambda is .... -0.001376 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0848450369 RMS(Int)= 0.8870701788 Iter 1: RMS(Cart)= 0.0045026508 RMS(Int)= 0.0037398096 Iter 2: RMS(Cart)= 0.0005049684 RMS(Int)= 0.0003429523 Iter 3: RMS(Cart)= 0.0000588567 RMS(Int)= 0.0000483718 Iter 4: RMS(Cart)= 0.0000068325 RMS(Int)= 0.0000049254 Iter 5: RMS(Cart)= 0.0000007947 RMS(Int)= 0.0000006389 Iter 6: RMS(Cart)= 0.0000000925 RMS(Int)= 0.0000000692 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00016255 0.00000500 NO RMS gradient 0.00142524 0.00010000 NO MAX gradient 0.00448854 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.12091750 0.00400000 NO .................................................... Max(Bonds) 0.0047 Max(Angles) 0.80 Max(Dihed) 6.93 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5215 -0.002366 0.0008 1.5223 2. B(S 2,C 0) 1.8504 -0.000108 0.0010 1.8514 3. B(H 3,S 2) 1.3607 -0.000320 0.0007 1.3615 4. B(N 4,C 1) 1.3684 0.002625 -0.0047 1.3637 5. B(C 5,N 4) 1.4605 0.003692 -0.0044 1.4562 6. B(O 6,C 1) 1.2317 0.000501 0.0013 1.2329 7. B(H 7,C 5) 1.1008 -0.000290 -0.0002 1.1006 8. B(H 8,C 5) 1.0964 -0.000429 0.0002 1.0966 9. B(H 9,C 5) 1.0988 0.000088 0.0007 1.0995 10. B(H 10,C 0) 1.0944 -0.000102 -0.0002 1.0942 11. B(H 11,C 0) 1.0998 0.000107 0.0000 1.0998 12. B(H 12,N 4) 1.0174 0.000687 -0.0004 1.0170 13. A(C 1,C 0,H 11) 112.03 0.000657 -0.29 111.75 14. A(C 1,C 0,S 2) 114.28 0.000232 0.80 115.08 15. A(S 2,C 0,H 10) 108.59 -0.002691 0.01 108.60 16. A(C 1,C 0,H 10) 108.71 0.001938 -0.07 108.63 17. A(H 10,C 0,H 11) 107.69 -0.001430 -0.15 107.55 18. A(S 2,C 0,H 11) 105.28 0.001015 -0.36 104.92 19. A(N 4,C 1,O 6) 123.53 -0.000755 0.36 123.89 20. A(C 0,C 1,N 4) 115.08 0.000682 -0.21 114.87 21. A(C 0,C 1,O 6) 121.38 0.000070 -0.15 121.23 22. A(C 0,S 2,H 3) 95.39 -0.000254 0.07 95.46 23. A(C 5,N 4,H 12) 116.87 -0.004184 -0.13 116.74 24. A(C 1,N 4,H 12) 117.76 -0.000204 0.33 118.09 25. A(C 1,N 4,C 5) 123.73 0.004489 0.42 124.15 26. A(N 4,C 5,H 7) 111.26 0.000271 -0.26 111.00 27. A(H 8,C 5,H 9) 110.33 0.001625 0.18 110.51 28. A(H 7,C 5,H 9) 109.74 0.001221 0.25 109.99 29. A(N 4,C 5,H 9) 109.87 -0.002181 0.29 110.16 30. A(H 7,C 5,H 8) 107.81 -0.001031 0.18 107.99 31. A(N 4,C 5,H 8) 107.78 0.000132 -0.67 107.11 32. D(N 4,C 1,C 0,H 11) 52.72 0.000160 3.63 56.34 33. D(N 4,C 1,C 0,S 2) -66.92 -0.001833 3.71 -63.21 34. D(O 6,C 1,C 0,H 10) -7.30 0.000213 3.20 -4.10 35. D(N 4,C 1,C 0,H 10) 171.61 0.000047 3.22 174.83 36. D(O 6,C 1,C 0,H 11) -126.19 0.000326 3.61 -122.59 37. D(O 6,C 1,C 0,S 2) 114.17 -0.001667 3.69 117.86 38. D(H 3,S 2,C 0,C 1) -57.00 0.000281 0.92 -56.09 39. D(H 3,S 2,C 0,H 11) 179.64 -0.001424 1.02 180.66 40. D(H 3,S 2,C 0,H 10) 64.53 0.000951 1.36 65.88 41. D(H 12,N 4,C 1,O 6) -169.90 0.000123 0.35 -169.54 42. D(H 12,N 4,C 1,C 0) 11.22 0.000282 0.36 11.58 43. D(C 5,N 4,C 1,O 6) -4.98 -0.000092 2.37 -2.61 44. D(C 5,N 4,C 1,C 0) 176.14 0.000067 2.38 178.51 45. D(H 7,C 5,N 4,H 12) -82.49 -0.000430 6.59 -75.90 46. D(H 7,C 5,N 4,C 1) 112.47 -0.000754 4.40 116.87 47. D(H 9,C 5,N 4,H 12) 39.25 -0.000193 6.93 46.17 48. D(H 9,C 5,N 4,C 1) -125.79 -0.000517 4.74 -121.05 49. D(H 8,C 5,N 4,H 12) 159.50 0.000588 6.91 166.41 50. D(H 8,C 5,N 4,C 1) -5.54 0.000263 4.72 -0.81 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.083828 -0.284532 -0.092714 C 1.361420 0.174032 0.042364 S -1.241283 0.969604 -0.810451 H -0.970565 1.936669 0.108814 N 1.984533 0.461402 -1.136148 C 3.354297 0.944892 -1.238478 O 1.907507 0.250148 1.145113 H 3.987018 0.225741 -1.780542 H 3.742075 1.034491 -0.216646 H 3.374910 1.920415 -1.745325 H -0.452513 -0.574126 0.895958 H -0.173353 -1.161770 -0.750058 H 1.413681 0.526333 -1.975287 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.158411225524330 -0.537687423926650 -0.175204884982667 1 C 6.0000 0 12.011 2.572711346147901 0.328872015805711 0.080056454737306 2 S 16.0000 0 32.060 -2.345684197590293 1.832286774598424 -1.531530459699798 3 H 1.0000 0 1.008 -1.834102907094366 3.659774369694739 0.205628104062794 4 N 7.0000 0 14.007 3.750224111368601 0.871924352085457 -2.147008181997403 5 C 6.0000 0 12.011 6.338702085478764 1.785587150789379 -2.340383867889078 6 O 8.0000 0 15.999 3.604665169836943 0.472710313023190 2.163949319065823 7 H 1.0000 0 1.008 7.534372850534694 0.426589383623689 -3.364736449117160 8 H 1.0000 0 1.008 7.071497674836627 1.954904177718428 -0.409402030405399 9 H 1.0000 0 1.008 6.377656118404794 3.629059339875674 -3.298185323830984 10 H 1.0000 0 1.008 -0.855125281677682 -1.084940849302706 1.693115633414313 11 H 1.0000 0 1.008 -0.327589945247574 -2.195427016871263 -1.417404187368278 12 H 1.0000 0 1.008 2.671469769814995 0.994625288902306 -3.732751505950248 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.522258 0.000 0.000 S 1 2 0 1.851406 115.080 0.000 H 3 1 2 1.361451 95.457 303.909 N 2 1 3 1.363724 114.872 296.793 C 5 2 1 1.456189 124.090 178.549 O 2 1 3 1.232907 121.231 117.871 H 6 5 2 1.100612 111.003 116.893 H 6 5 2 1.096604 107.114 359.210 H 6 5 2 1.099529 110.158 238.972 H 1 2 3 1.094197 108.630 238.038 H 1 2 3 1.099846 111.752 119.543 H 5 2 1 1.016977 118.037 11.532 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.876650 0.000 0.000 S 1 2 0 3.498651 115.080 0.000 H 3 1 2 2.572770 95.457 303.909 N 2 1 3 2.577064 114.872 296.793 C 5 2 1 2.751798 124.090 178.549 O 2 1 3 2.329856 121.231 117.871 H 6 5 2 2.079856 111.003 116.893 H 6 5 2 2.072281 107.114 359.210 H 6 5 2 2.077809 110.158 238.972 H 1 2 3 2.067733 108.630 238.038 H 1 2 3 2.078408 111.752 119.543 H 5 2 1 1.921809 118.037 11.532 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.157e-04 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.025 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14883 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14883 Total number of batches ... 238 Average number of points per batch ... 62 Average number of grid points per atom ... 1145 Average number of shells per batch ... 67.23 (80.99%) Average number of basis functions per batch ... 135.35 (85.13%) Average number of large shells per batch ... 57.32 (85.27%) Average number of large basis fcns per batch ... 115.84 (85.58%) Maximum spatial batch extension ... 3.47, 5.29, 2.75 au Average spatial batch extension ... 0.21, 0.26, 0.21 au Time for grid setup = 0.106 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3312088720 0.000000000000 0.00262832 0.00008991 0.0348789 0.7000 1 -646.3325663426 -0.001357470569 0.00261406 0.00009169 0.0267332 0.7000 ***Turning on DIIS*** 2 -646.3336106775 -0.001044334835 0.00710885 0.00025008 0.0193175 0.0000 3 -646.3360728531 -0.002462175648 0.00205697 0.00004704 0.0008341 0.0000 4 -646.3360787832 -0.000005930060 0.00099418 0.00001956 0.0007433 0.0000 5 -646.3360799533 -0.000001170175 0.00053916 0.00000838 0.0004334 0.0000 6 -646.3360804269 -0.000000473542 0.00017310 0.00000350 0.0002683 0.0000 7 -646.3360805343 -0.000000107442 0.00005723 0.00000124 0.0001205 0.0000 8 -646.3360805750 -0.000000040716 0.00001874 0.00000049 0.0000240 0.0000 9 -646.3360805767 -0.000000001683 0.00000516 0.00000017 0.0000076 0.0000 10 -646.3360805734 0.000000003356 0.00000189 0.00000005 0.0000055 0.0000 ***DIIS convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57532 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57532 Total number of batches ... 904 Average number of points per batch ... 63 Average number of grid points per atom ... 4426 Average number of shells per batch ... 64.16 (77.30%) Average number of basis functions per batch ... 129.30 (81.32%) Average number of large shells per batch ... 53.64 (83.61%) Average number of large basis fcns per batch ... 108.25 (83.72%) Maximum spatial batch extension ... 13.48, 16.64, 16.96 au Average spatial batch extension ... 0.20, 0.21, 0.20 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000235602 Integrated number of electrons ... 56.000111545 Previous integrated no of electrons ... 55.999591950 Total Energy : -646.33631617 Eh -17587.70530 eV Last Energy change ... 3.5966e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8997e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 9 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.336316172213 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.007021517 0.001684413 -0.002398299 2 C : -0.003797467 -0.002240153 -0.002207748 3 S : -0.001559461 0.000206600 0.001835076 4 H : 0.000126033 -0.000060106 0.000048926 5 N : -0.002010925 -0.001034935 0.006105747 6 C : 0.003316074 0.002862959 -0.004633735 7 O : 0.000315305 0.001477386 0.001901935 8 H : 0.000077838 -0.000823130 0.001595064 9 H : -0.000577889 -0.002214404 -0.000004663 10 H : -0.002138684 -0.000096015 -0.000795345 11 H : -0.002194671 -0.000379959 -0.001269559 12 H : -0.000943725 -0.000941059 0.001248016 13 H : 0.002366055 0.001558402 -0.001425415 Norm of the cartesian gradient ... 0.014514583 RMS gradient ... 0.002324193 MAX gradient ... 0.007021517 ------- TIMINGS ------- Total SCF gradient time ... 3.299 sec One electron gradient .... 0.047 sec ( 1.4%) Prescreening matrices .... 0.052 sec ( 1.6%) RI-J Coulomb gradient .... 0.408 sec ( 12.4%) XC gradient .... 2.144 sec ( 65.0%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.336316172 Eh Current gradient norm .... 0.014514583 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.756687519 Lowest eigenvalues of augmented Hessian: -0.000520728 0.000402900 0.002753029 0.004053847 0.012852954 Length of the computed step .... 0.863998287 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000521 iter: 1 x= -0.000754 g= 2811.235133 f(x)= 0.656493 iter: 2 x= -0.001042 g= 940.611207 f(x)= 0.270432 iter: 3 x= -0.001321 g= 360.883608 f(x)= 0.100796 iter: 4 x= -0.001487 g= 178.145024 f(x)= 0.029491 iter: 5 x= -0.001524 g= 125.392323 f(x)= 0.004707 iter: 6 x= -0.001526 g= 116.426724 f(x)= 0.000171 iter: 7 x= -0.001526 g= 116.093477 f(x)= 0.000000 iter: 8 x= -0.001526 g= 116.092999 f(x)= 0.000000 The output lambda is .... -0.001526 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0845012844 RMS(Int)= 0.0423976928 Iter 1: RMS(Cart)= 0.0043122487 RMS(Int)= 0.0035902383 Iter 2: RMS(Cart)= 0.0004790291 RMS(Int)= 0.0003229002 Iter 3: RMS(Cart)= 0.0000543236 RMS(Int)= 0.0000451531 Iter 4: RMS(Cart)= 0.0000061549 RMS(Int)= 0.0000043753 Iter 5: RMS(Cart)= 0.0000006970 RMS(Int)= 0.0000005694 Iter 6: RMS(Cart)= 0.0000000790 RMS(Int)= 0.0000000579 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00020816 0.00000500 NO RMS gradient 0.00148898 0.00010000 NO MAX gradient 0.00518431 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.10419997 0.00400000 NO .................................................... Max(Bonds) 0.0006 Max(Angles) 0.47 Max(Dihed) 5.97 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5223 -0.002460 0.0004 1.5226 2. B(S 2,C 0) 1.8514 0.000270 0.0003 1.8517 3. B(H 3,S 2) 1.3615 0.000037 0.0001 1.3616 4. B(N 4,C 1) 1.3637 -0.000174 -0.0004 1.3633 5. B(C 5,N 4) 1.4562 0.000799 -0.0004 1.4558 6. B(O 6,C 1) 1.2329 0.001934 -0.0000 1.2329 7. B(H 7,C 5) 1.1006 -0.000188 -0.0003 1.1003 8. B(H 8,C 5) 1.0966 -0.000402 -0.0001 1.0966 9. B(H 9,C 5) 1.0995 0.000234 0.0006 1.1001 10. B(H 10,C 0) 1.0942 -0.000300 -0.0001 1.0941 11. B(H 11,C 0) 1.0998 0.000067 0.0001 1.0999 12. B(H 12,N 4) 1.0170 -0.000048 0.0004 1.0174 13. A(C 1,C 0,H 11) 111.75 0.000597 -0.25 111.50 14. A(C 1,C 0,S 2) 115.08 0.001548 0.47 115.55 15. A(S 2,C 0,H 10) 108.60 -0.003157 -0.03 108.57 16. A(C 1,C 0,H 10) 108.63 0.001607 0.06 108.69 17. A(H 10,C 0,H 11) 107.55 -0.001407 -0.15 107.40 18. A(S 2,C 0,H 11) 104.93 0.000449 -0.15 104.79 19. A(N 4,C 1,O 6) 123.89 0.000272 0.17 124.06 20. A(C 0,C 1,N 4) 114.87 -0.000296 -0.12 114.75 21. A(C 0,C 1,O 6) 121.23 0.000025 -0.05 121.18 22. A(C 0,S 2,H 3) 95.46 -0.000367 0.08 95.54 23. A(C 5,N 4,H 12) 116.67 -0.005184 -0.29 116.37 24. A(C 1,N 4,H 12) 118.04 0.000633 -0.15 117.89 25. A(C 1,N 4,C 5) 124.09 0.004648 0.13 124.22 26. A(N 4,C 5,H 7) 111.00 0.000121 -0.16 110.84 27. A(H 8,C 5,H 9) 110.51 0.002556 0.04 110.55 28. A(H 7,C 5,H 9) 109.99 0.001746 0.10 110.10 29. A(N 4,C 5,H 9) 110.16 -0.002431 0.25 110.41 30. A(H 7,C 5,H 8) 108.00 -0.000511 0.11 108.11 31. A(N 4,C 5,H 8) 107.11 -0.001487 -0.36 106.75 32. D(N 4,C 1,C 0,H 11) 56.34 0.000243 4.00 60.33 33. D(N 4,C 1,C 0,S 2) -63.21 -0.001927 4.04 -59.17 34. D(O 6,C 1,C 0,H 10) -4.09 -0.000167 3.96 -0.14 35. D(N 4,C 1,C 0,H 10) 174.83 -0.000110 3.71 178.54 36. D(O 6,C 1,C 0,H 11) -122.59 0.000186 4.24 -118.34 37. D(O 6,C 1,C 0,S 2) 117.87 -0.001985 4.28 122.16 38. D(H 3,S 2,C 0,C 1) -56.09 0.000481 0.09 -56.00 39. D(H 3,S 2,C 0,H 11) -179.34 -0.001576 0.23 -179.12 40. D(H 3,S 2,C 0,H 10) 65.89 0.001233 0.47 66.36 41. D(H 12,N 4,C 1,O 6) -169.58 0.000551 0.31 -169.27 42. D(H 12,N 4,C 1,C 0) 11.53 0.000496 0.56 12.09 43. D(C 5,N 4,C 1,O 6) -2.56 0.000372 0.58 -1.98 44. D(C 5,N 4,C 1,C 0) 178.55 0.000317 0.84 179.39 45. D(H 7,C 5,N 4,H 12) -75.93 -0.000562 5.78 -70.15 46. D(H 7,C 5,N 4,C 1) 116.89 -0.001055 5.38 122.27 47. D(H 9,C 5,N 4,H 12) 46.15 0.000068 5.97 52.12 48. D(H 9,C 5,N 4,C 1) -121.03 -0.000424 5.57 -115.46 49. D(H 8,C 5,N 4,H 12) 166.39 0.000872 5.94 172.33 50. D(H 8,C 5,N 4,C 1) -0.79 0.000379 5.54 4.75 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.079244 -0.284131 -0.071014 C 1.367226 0.173417 0.058275 S -1.232041 0.927329 -0.866210 H -0.971295 1.944918 0.000040 N 1.977314 0.477843 -1.122303 C 3.350471 0.946867 -1.240271 O 1.923271 0.228910 1.157243 H 3.938090 0.278899 -1.887790 H 3.783544 0.913385 -0.233420 H 3.372641 1.973001 -1.636298 H -0.460915 -0.525770 0.925437 H -0.161123 -1.193654 -0.684152 H 1.395959 0.562286 -1.952937 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.149748964623940 -0.536930171902852 -0.134197182767305 1 C 6.0000 0 12.011 2.583683102981010 0.327710556152883 0.110124488251466 2 S 16.0000 0 32.060 -2.328220253882098 1.752397784555968 -1.636899652769949 3 H 1.0000 0 1.008 -1.835480783603738 3.675362878355038 0.000075531734125 4 N 7.0000 0 14.007 3.736582658945155 0.902993056364345 -2.120846220892126 5 C 6.0000 0 12.011 6.331471834594606 1.789319090885017 -2.343772374043290 6 O 8.0000 0 15.999 3.634456057239181 0.432577988550836 2.186872956084069 7 H 1.0000 0 1.008 7.441912173211951 0.527041902301546 -3.567406732685237 8 H 1.0000 0 1.008 7.149861456939857 1.726047412818644 -0.441099614501281 9 H 1.0000 0 1.008 6.373368456940455 3.728432110843599 -3.092155020239831 10 H 1.0000 0 1.008 -0.871002602289955 -0.993561099990223 1.748822853739371 11 H 1.0000 0 1.008 -0.304478438328249 -2.255679777247033 -1.292860475287140 12 H 1.0000 0 1.008 2.637980871164836 1.062566144328608 -3.690515936583650 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.522610 0.000 0.000 S 1 2 0 1.851733 115.549 0.000 H 3 1 2 1.361567 95.539 304.000 N 2 1 3 1.363323 114.752 300.834 C 5 2 1 1.455836 124.346 179.415 O 2 1 3 1.232881 121.176 122.158 H 6 5 2 1.100345 110.843 122.296 H 6 5 2 1.096550 106.755 4.778 H 6 5 2 1.100128 110.406 244.569 H 1 2 3 1.094065 108.690 237.703 H 1 2 3 1.099943 111.502 119.498 H 5 2 1 1.017377 118.023 12.065 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.877316 0.000 0.000 S 1 2 0 3.499268 115.549 0.000 H 3 1 2 2.572989 95.539 304.000 N 2 1 3 2.576307 114.752 300.834 C 5 2 1 2.751131 124.346 179.415 O 2 1 3 2.329808 121.176 122.158 H 6 5 2 2.079351 110.843 122.296 H 6 5 2 2.072180 106.755 4.778 H 6 5 2 2.078940 110.406 244.569 H 1 2 3 2.067482 108.690 237.703 H 1 2 3 2.078591 111.502 119.498 H 5 2 1 1.922564 118.023 12.065 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.165e-04 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.026 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14877 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14877 Total number of batches ... 238 Average number of points per batch ... 62 Average number of grid points per atom ... 1144 Average number of shells per batch ... 67.35 (81.15%) Average number of basis functions per batch ... 135.68 (85.33%) Average number of large shells per batch ... 57.29 (85.06%) Average number of large basis fcns per batch ... 115.68 (85.26%) Maximum spatial batch extension ... 2.36, 2.99, 2.59 au Average spatial batch extension ... 0.20, 0.22, 0.20 au Time for grid setup = 0.115 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3316982595 0.000000000000 0.00191065 0.00008438 0.0353869 0.7000 1 -646.3330096010 -0.001311341542 0.00195896 0.00008673 0.0271192 0.7000 ***Turning on DIIS*** 2 -646.3340198431 -0.001010242079 0.00515987 0.00023691 0.0195938 0.0000 3 -646.3364028481 -0.002383004965 0.00121108 0.00003948 0.0006356 0.0000 4 -646.3364093004 -0.000006452331 0.00033097 0.00001097 0.0005476 0.0000 5 -646.3364099788 -0.000000678377 0.00012648 0.00000460 0.0002994 0.0000 6 -646.3364104129 -0.000000434093 0.00014688 0.00000241 0.0001457 0.0000 7 -646.3364104394 -0.000000026509 0.00009448 0.00000150 0.0001347 0.0000 8 -646.3364104674 -0.000000028016 0.00001885 0.00000047 0.0000324 0.0000 9 -646.3364104698 -0.000000002384 0.00000494 0.00000015 0.0000125 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57524 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57524 Total number of batches ... 905 Average number of points per batch ... 63 Average number of grid points per atom ... 4425 Average number of shells per batch ... 64.15 (77.29%) Average number of basis functions per batch ... 129.07 (81.18%) Average number of large shells per batch ... 53.70 (83.72%) Average number of large basis fcns per batch ... 108.38 (83.97%) Maximum spatial batch extension ... 15.38, 16.64, 17.11 au Average spatial batch extension ... 0.19, 0.21, 0.20 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000128492 Integrated number of electrons ... 56.000088503 Previous integrated no of electrons ... 55.998874141 Total Energy : -646.33653896 Eh -17587.71137 eV Last Energy change ... 1.1460e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4367e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 7 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.336538961625 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.007700641 0.001673935 -0.002557820 2 C : -0.003805128 -0.002594975 -0.001822597 3 S : -0.001884187 0.000262471 0.001933539 4 H : 0.000200484 0.000035029 0.000049561 5 N : -0.002207209 -0.001059407 0.007097480 6 C : 0.003562835 0.003403060 -0.005326835 7 O : 0.000206374 0.001790062 0.002138553 8 H : 0.000388075 -0.001071940 0.001420919 9 H : -0.001211225 -0.002783027 -0.000202408 10 H : -0.002395160 0.000098343 -0.000774648 11 H : -0.002307623 -0.000480707 -0.001495512 12 H : -0.001105247 -0.000881740 0.001235062 13 H : 0.002857369 0.001608896 -0.001695294 Norm of the cartesian gradient ... 0.016164215 RMS gradient ... 0.002588346 MAX gradient ... 0.007700641 ------- TIMINGS ------- Total SCF gradient time ... 3.174 sec One electron gradient .... 0.047 sec ( 1.5%) Prescreening matrices .... 0.052 sec ( 1.6%) RI-J Coulomb gradient .... 0.405 sec ( 12.8%) XC gradient .... 2.262 sec ( 71.3%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.336538962 Eh Current gradient norm .... 0.016164215 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.810734832 Lowest eigenvalues of augmented Hessian: -0.003809940 0.000437411 0.002181330 0.004188745 0.008562633 Length of the computed step .... 0.722077717 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.003810 iter: 1 x= -0.005825 g= 214.095020 f(x)= 0.431396 iter: 2 x= -0.008340 g= 71.356635 f(x)= 0.179498 iter: 3 x= -0.010661 g= 28.284438 f(x)= 0.065645 iter: 4 x= -0.011824 g= 15.090444 f(x)= 0.017542 iter: 5 x= -0.012010 g= 11.596034 f(x)= 0.002156 iter: 6 x= -0.012013 g= 11.145413 f(x)= 0.000042 iter: 7 x= -0.012013 g= 11.136477 f(x)= 0.000000 iter: 8 x= -0.012013 g= 11.136474 f(x)= 0.000000 The output lambda is .... -0.012013 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0693400156 RMS(Int)= 0.8874630590 Iter 1: RMS(Cart)= 0.0026534492 RMS(Int)= 0.0021070118 Iter 2: RMS(Cart)= 0.0002024594 RMS(Int)= 0.0001442593 Iter 3: RMS(Cart)= 0.0000171944 RMS(Int)= 0.0000146455 Iter 4: RMS(Cart)= 0.0000014570 RMS(Int)= 0.0000010731 Iter 5: RMS(Cart)= 0.0000001249 RMS(Int)= 0.0000001114 Iter 6: RMS(Cart)= 0.0000000111 RMS(Int)= 0.0000000084 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00022279 0.00000500 NO RMS gradient 0.00168784 0.00010000 NO MAX gradient 0.00592316 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.09723650 0.00400000 NO .................................................... Max(Bonds) 0.0248 Max(Angles) 4.78 Max(Dihed) 5.57 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5226 -0.002611 0.0231 1.5458 2. B(S 2,C 0) 1.8517 0.000394 -0.0066 1.8452 3. B(H 3,S 2) 1.3616 0.000117 0.0040 1.3655 4. B(N 4,C 1) 1.3633 0.000063 -0.0088 1.3545 5. B(C 5,N 4) 1.4558 0.000591 -0.0248 1.4311 6. B(O 6,C 1) 1.2329 0.002081 -0.0026 1.2303 7. B(H 7,C 5) 1.1003 0.000036 -0.0008 1.0995 8. B(H 8,C 5) 1.0966 -0.000588 0.0033 1.0998 9. B(H 9,C 5) 1.1001 0.000313 0.0057 1.1058 10. B(H 10,C 0) 1.0941 -0.000445 -0.0000 1.0940 11. B(H 11,C 0) 1.0999 0.000110 0.0008 1.1008 12. B(H 12,N 4) 1.0174 -0.000111 -0.0039 1.0135 13. A(C 1,C 0,H 11) 111.50 0.000710 -2.88 108.63 14. A(C 1,C 0,S 2) 115.55 0.001796 -0.08 115.47 15. A(S 2,C 0,H 10) 108.57 -0.003446 4.73 113.29 16. A(C 1,C 0,H 10) 108.69 0.001683 -1.31 107.38 17. A(H 10,C 0,H 11) 107.40 -0.001483 3.07 110.48 18. A(S 2,C 0,H 11) 104.79 0.000335 -3.32 101.47 19. A(N 4,C 1,O 6) 124.06 0.000595 1.23 125.28 20. A(C 0,C 1,N 4) 114.75 -0.000725 -0.98 113.77 21. A(C 0,C 1,O 6) 121.18 0.000134 -0.24 120.93 22. A(C 0,S 2,H 3) 95.54 -0.000352 1.23 96.77 23. A(C 5,N 4,H 12) 116.49 -0.005923 4.78 121.28 24. A(C 1,N 4,H 12) 118.02 0.000895 1.13 119.15 25. A(C 1,N 4,C 5) 124.35 0.005134 -3.11 121.24 26. A(N 4,C 5,H 7) 110.84 0.000538 0.09 110.93 27. A(H 8,C 5,H 9) 110.55 0.003168 -2.22 108.33 28. A(H 7,C 5,H 9) 110.10 0.001816 -2.38 107.72 29. A(N 4,C 5,H 9) 110.41 -0.002579 2.54 112.95 30. A(H 7,C 5,H 8) 108.11 -0.000379 2.25 110.36 31. A(N 4,C 5,H 8) 106.75 -0.002605 -0.44 106.32 32. D(N 4,C 1,C 0,H 11) 60.33 0.000241 -2.16 58.17 33. D(N 4,C 1,C 0,S 2) -59.17 -0.002049 4.41 -54.75 34. D(O 6,C 1,C 0,H 10) -0.14 -0.000280 -2.51 -2.65 35. D(N 4,C 1,C 0,H 10) 178.54 -0.000100 -0.90 177.64 36. D(O 6,C 1,C 0,H 11) -118.34 0.000061 -3.77 -122.12 37. D(O 6,C 1,C 0,S 2) 122.16 -0.002229 2.80 124.95 38. D(H 3,S 2,C 0,C 1) -56.00 0.000617 -0.71 -56.70 39. D(H 3,S 2,C 0,H 11) -179.12 -0.001662 5.28 -173.83 40. D(H 3,S 2,C 0,H 10) 66.36 0.001399 1.14 67.50 41. D(H 12,N 4,C 1,O 6) -169.30 0.000695 -1.08 -170.38 42. D(H 12,N 4,C 1,C 0) 12.07 0.000517 -2.63 9.44 43. D(C 5,N 4,C 1,O 6) -1.95 0.000504 2.63 0.67 44. D(C 5,N 4,C 1,C 0) 179.42 0.000326 1.08 180.50 45. D(H 7,C 5,N 4,H 12) -70.18 -0.000605 5.57 -64.61 46. D(H 7,C 5,N 4,C 1) 122.30 -0.001175 2.72 125.02 47. D(H 9,C 5,N 4,H 12) 52.09 0.000297 4.34 56.44 48. D(H 9,C 5,N 4,C 1) -115.43 -0.000273 1.49 -113.94 49. D(H 8,C 5,N 4,H 12) 172.30 0.001087 2.83 175.13 50. D(H 8,C 5,N 4,C 1) 4.78 0.000517 -0.03 4.75 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 20 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.074682 -0.277445 -0.039677 C 1.398625 0.180733 0.054175 S -1.216882 0.895882 -0.890147 H -0.971138 1.971411 -0.085481 N 1.950040 0.494855 -1.142445 C 3.311095 0.929614 -1.222660 O 1.973740 0.242759 1.139960 H 3.883894 0.303068 -1.921477 H 3.723189 0.847424 -0.206290 H 3.409457 1.979994 -1.554192 H -0.398655 -0.542608 0.971082 H -0.127726 -1.153426 -0.704170 H 1.342944 0.551040 -1.952078 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.141129083996892 -0.524295768242765 -0.074978375889127 1 C 6.0000 0 12.011 2.643018138322835 0.341536509844819 0.102376644222729 2 S 16.0000 0 32.060 -2.299573652241431 1.692970817681712 -1.682134137202073 3 H 1.0000 0 1.008 -1.835185035939688 3.725426058796829 -0.161534746879012 4 N 7.0000 0 14.007 3.685041881344692 0.935139500046360 -2.158908173790681 5 C 6.0000 0 12.011 6.257062508129124 1.756715669102335 -2.310491610176676 6 O 8.0000 0 15.999 3.729828216333601 0.458747952485726 2.154212517148755 7 H 1.0000 0 1.008 7.339495499724115 0.572716206067388 -3.631066206975205 8 H 1.0000 0 1.008 7.035807474304611 1.601399219187577 -0.389832284462229 9 H 1.0000 0 1.008 6.442939261318489 3.741646758492397 -2.936997897727922 10 H 1.0000 0 1.008 -0.753348650428989 -1.025379973213936 1.835079325937528 11 H 1.0000 0 1.008 -0.241367471184240 -2.179660013925314 -1.330689257997298 12 H 1.0000 0 1.008 2.537796483602842 1.041314939693248 -3.688893176169566 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.545759 0.000 0.000 S 1 2 0 1.845160 115.436 0.000 H 3 1 2 1.365519 96.768 303.226 N 2 1 3 1.354486 113.774 305.151 C 5 2 1 1.431056 120.475 180.345 O 2 1 3 1.230257 120.937 124.911 H 6 5 2 1.099547 110.976 124.850 H 6 5 2 1.099810 106.371 4.664 H 6 5 2 1.105843 112.952 245.938 H 1 2 3 1.094031 107.337 232.511 H 1 2 3 1.100776 108.570 113.019 H 5 2 1 1.013523 118.342 9.516 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.921061 0.000 0.000 S 1 2 0 3.486847 115.436 0.000 H 3 1 2 2.580456 96.768 303.226 N 2 1 3 2.559607 113.774 305.151 C 5 2 1 2.704303 120.475 180.345 O 2 1 3 2.324849 120.937 124.911 H 6 5 2 2.077843 110.976 124.850 H 6 5 2 2.078340 106.371 4.664 H 6 5 2 2.089740 112.952 245.938 H 1 2 3 2.067418 107.337 232.511 H 1 2 3 2.080165 108.570 113.019 H 5 2 1 1.915280 118.342 9.516 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.313e-04 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14863 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14863 Total number of batches ... 237 Average number of points per batch ... 62 Average number of grid points per atom ... 1143 Average number of shells per batch ... 67.26 (81.03%) Average number of basis functions per batch ... 135.58 (85.27%) Average number of large shells per batch ... 57.39 (85.32%) Average number of large basis fcns per batch ... 116.23 (85.72%) Maximum spatial batch extension ... 4.58, 6.09, 3.19 au Average spatial batch extension ... 0.21, 0.24, 0.20 au Time for grid setup = 0.106 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3313734964 0.000000000000 0.00363836 0.00011956 0.0200679 0.7000 1 -646.3325382710 -0.001164774594 0.00281269 0.00011309 0.0153920 0.7000 ***Turning on DIIS*** 2 -646.3334155782 -0.000877307130 0.00653939 0.00028528 0.0111210 0.0000 3 -646.3354698314 -0.002054253273 0.00179146 0.00004605 0.0011460 0.0000 4 -646.3354783197 -0.000008488252 0.00053052 0.00002004 0.0009306 0.0000 5 -646.3354817736 -0.000003453910 0.00046018 0.00000847 0.0005830 0.0000 6 -646.3354822547 -0.000000481086 0.00019896 0.00000454 0.0003640 0.0000 7 -646.3354824390 -0.000000184358 0.00010093 0.00000193 0.0001601 0.0000 8 -646.3354825136 -0.000000074584 0.00006242 0.00000102 0.0000636 0.0000 9 -646.3354825252 -0.000000011571 0.00002127 0.00000036 0.0000207 0.0000 10 -646.3354825268 -0.000000001611 0.00000451 0.00000012 0.0000061 0.0000 11 -646.3354825245 0.000000002284 0.00000118 0.00000003 0.0000017 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57468 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57468 Total number of batches ... 903 Average number of points per batch ... 63 Average number of grid points per atom ... 4421 Average number of shells per batch ... 64.74 (78.00%) Average number of basis functions per batch ... 130.49 (82.07%) Average number of large shells per batch ... 54.22 (83.75%) Average number of large basis fcns per batch ... 109.57 (83.97%) Maximum spatial batch extension ... 13.48, 16.64, 17.21 au Average spatial batch extension ... 0.18, 0.20, 0.19 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000116183 Integrated number of electrons ... 55.999994452 Previous integrated no of electrons ... 55.998722286 Total Energy : -646.33559870 Eh -17587.68578 eV Last Energy change ... 3.0201e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.4903e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 7 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.335598704839 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.007579529 0.000650407 0.003621184 2 C : 0.018869470 -0.001094411 -0.003526885 3 S : -0.000249119 -0.002437038 -0.003070156 4 H : 0.000363465 0.001387098 0.000841582 5 N : -0.000569754 0.000980770 -0.001272184 6 C : -0.012303148 -0.006673142 0.003614313 7 O : -0.002145074 0.002689536 0.001120945 8 H : -0.001885129 0.000962626 -0.001144368 9 H : -0.002381965 0.000283769 0.002717531 10 H : 0.002059637 0.001502962 -0.000988204 11 H : 0.003090947 -0.000865653 0.000718439 12 H : 0.000503886 0.002987260 -0.004305807 13 H : 0.002226313 -0.000374183 0.001673611 Norm of the cartesian gradient ... 0.027507627 RMS gradient ... 0.004404745 MAX gradient ... 0.018869470 ------- TIMINGS ------- Total SCF gradient time ... 3.190 sec One electron gradient .... 0.047 sec ( 1.5%) Prescreening matrices .... 0.052 sec ( 1.6%) RI-J Coulomb gradient .... 0.411 sec ( 12.9%) XC gradient .... 2.220 sec ( 69.6%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.335598705 Eh Current gradient norm .... 0.027507627 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.942196594 Lowest eigenvalues of augmented Hessian: -0.003323001 0.000295589 0.001581375 0.004190747 0.013382597 Length of the computed step .... 0.355616399 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.003323 iter: 1 x= -0.004091 g= 47.493707 f(x)= 0.036463 iter: 2 x= -0.004387 g= 28.141382 f(x)= 0.008343 iter: 3 x= -0.004417 g= 23.632867 f(x)= 0.000696 iter: 4 x= -0.004417 g= 23.242692 f(x)= 0.000006 iter: 5 x= -0.004417 g= 23.239443 f(x)= 0.000000 iter: 6 x= -0.004417 g= 23.239443 f(x)= 0.000000 The output lambda is .... -0.004417 (6 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0709730877 RMS(Int)= 1.2468852019 Iter 1: RMS(Cart)= 0.0025736769 RMS(Int)= 0.0021949862 Iter 2: RMS(Cart)= 0.0002172015 RMS(Int)= 0.0001575535 Iter 3: RMS(Cart)= 0.0000182943 RMS(Int)= 0.0000163464 Iter 4: RMS(Cart)= 0.0000016297 RMS(Int)= 0.0000012736 Iter 5: RMS(Cart)= 0.0000001405 RMS(Int)= 0.0000001273 Iter 6: RMS(Cart)= 0.0000000128 RMS(Int)= 0.0000000104 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change 0.00094026 0.00000500 NO RMS gradient 0.00362763 0.00010000 NO MAX gradient 0.01524449 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.12949006 0.00400000 NO .................................................... Max(Bonds) 0.0200 Max(Angles) 2.57 Max(Dihed) 7.42 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5458 0.003287 -0.0124 1.5334 2. B(S 2,C 0) 1.8452 0.000293 0.0032 1.8484 3. B(H 3,S 2) 1.3655 0.001673 -0.0031 1.3624 4. B(N 4,C 1) 1.3545 -0.010040 0.0102 1.3647 5. B(C 5,N 4) 1.4311 -0.015244 0.0200 1.4510 6. B(O 6,C 1) 1.2303 0.000124 0.0000 1.2303 7. B(H 7,C 5) 1.0995 -0.000788 0.0009 1.1004 8. B(H 8,C 5) 1.0998 0.001588 -0.0026 1.0972 9. B(H 9,C 5) 1.1058 0.001897 -0.0037 1.1021 10. B(H 10,C 0) 1.0940 -0.000035 -0.0000 1.0940 11. B(H 11,C 0) 1.1008 0.000183 -0.0005 1.1003 12. B(H 12,N 4) 1.0135 -0.002688 0.0035 1.0171 13. A(C 1,C 0,H 11) 108.57 -0.001391 1.44 110.01 14. A(C 1,C 0,S 2) 115.44 0.001610 0.01 115.45 15. A(S 2,C 0,H 10) 113.37 0.002930 -2.57 110.80 16. A(C 1,C 0,H 10) 107.34 -0.002508 0.78 108.11 17. A(H 10,C 0,H 11) 110.52 0.002391 -1.79 108.74 18. A(S 2,C 0,H 11) 101.42 -0.002985 2.02 103.44 19. A(N 4,C 1,O 6) 125.29 0.004608 -0.88 124.41 20. A(C 0,C 1,N 4) 113.77 -0.005883 0.72 114.50 21. A(C 0,C 1,O 6) 120.94 0.001269 0.15 121.09 22. A(C 0,S 2,H 3) 96.77 0.000188 -0.57 96.20 23. A(C 5,N 4,H 12) 120.54 0.004036 -2.32 118.22 24. A(C 1,N 4,H 12) 118.34 0.005258 -0.91 117.43 25. A(C 1,N 4,C 5) 120.48 -0.009315 2.08 122.56 26. A(N 4,C 5,H 7) 110.98 -0.001689 0.04 111.02 27. A(H 8,C 5,H 9) 108.34 0.000360 0.87 109.22 28. A(H 7,C 5,H 9) 107.72 -0.001056 1.18 108.90 29. A(N 4,C 5,H 9) 112.95 0.003522 -1.24 111.71 30. A(H 7,C 5,H 8) 110.46 0.003225 -1.26 109.20 31. A(N 4,C 5,H 8) 106.37 -0.004192 0.42 106.80 32. D(N 4,C 1,C 0,H 11) 58.17 -0.001691 5.70 63.87 33. D(N 4,C 1,C 0,S 2) -54.85 0.002027 2.03 -52.82 34. D(O 6,C 1,C 0,H 10) -2.58 -0.002347 6.56 3.98 35. D(N 4,C 1,C 0,H 10) 177.66 -0.001022 4.84 182.50 36. D(O 6,C 1,C 0,H 11) -122.07 -0.003016 7.42 -114.65 37. D(O 6,C 1,C 0,S 2) 124.91 0.000702 3.75 128.66 38. D(H 3,S 2,C 0,C 1) -56.77 -0.000942 0.06 -56.71 39. D(H 3,S 2,C 0,H 11) -173.89 0.001878 -3.13 -177.02 40. D(H 3,S 2,C 0,H 10) 67.63 -0.000519 -0.92 66.71 41. D(H 12,N 4,C 1,O 6) -170.23 0.000808 0.70 -169.53 42. D(H 12,N 4,C 1,C 0) 9.52 -0.000595 2.47 11.98 43. D(C 5,N 4,C 1,O 6) 0.60 0.001061 -3.03 -2.43 44. D(C 5,N 4,C 1,C 0) -179.66 -0.000342 -1.26 -180.91 45. D(H 7,C 5,N 4,H 12) -64.52 0.000272 0.11 -64.41 46. D(H 7,C 5,N 4,C 1) 124.85 -0.000061 3.41 128.26 47. D(H 9,C 5,N 4,H 12) 56.57 0.000157 0.79 57.35 48. D(H 9,C 5,N 4,C 1) -114.06 -0.000177 4.08 -109.98 49. D(H 8,C 5,N 4,H 12) 175.29 -0.000104 1.40 176.69 50. D(H 8,C 5,N 4,C 1) 4.66 -0.000437 4.69 9.36 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 21 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.081752 -0.282729 -0.032835 C 1.382425 0.161275 0.068839 S -1.204464 0.879396 -0.930291 H -0.950906 1.964132 -0.145873 N 1.958737 0.487966 -1.124304 C 3.330700 0.947492 -1.233824 O 1.966312 0.181340 1.151541 H 3.884023 0.362367 -1.983788 H 3.793198 0.801507 -0.249675 H 3.382786 2.014650 -1.504259 H -0.450525 -0.474816 0.979084 H -0.154312 -1.211973 -0.617464 H 1.347679 0.592692 -1.930551 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.154489444064536 -0.534280232864367 -0.062048481079850 1 C 6.0000 0 12.011 2.612404478256863 0.304766160154911 0.130087760499707 2 S 16.0000 0 32.060 -2.276106595602521 1.661817512970037 -1.757995525389398 3 H 1.0000 0 1.008 -1.796951157113907 3.711670757643257 -0.275659781031589 4 N 7.0000 0 14.007 3.701477343258245 0.922122692198877 -2.124626432445993 5 C 6.0000 0 12.011 6.294110944909352 1.790499578116203 -2.331589311751635 6 O 8.0000 0 15.999 3.715790536279363 0.342683640413778 2.176096428943040 7 H 1.0000 0 1.008 7.339739023198886 0.684774931939877 -3.748816147445925 8 H 1.0000 0 1.008 7.168104681292326 1.514628698879009 -0.471818175455439 9 H 1.0000 0 1.008 6.392538278146752 3.807136975700476 -2.842638171584337 10 H 1.0000 0 1.008 -0.851368099779592 -0.897271862531227 1.850201108098396 11 H 1.0000 0 1.008 -0.291607737499732 -2.290296532493242 -1.166838359856373 12 H 1.0000 0 1.008 2.546743318007572 1.120025555888786 -3.648212291461383 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.533392 0.000 0.000 S 1 2 0 1.848362 115.476 0.000 H 3 1 2 1.362445 96.199 303.310 N 2 1 3 1.364718 114.493 307.211 C 5 2 1 1.451013 122.758 179.187 O 2 1 3 1.230272 121.081 128.686 H 6 5 2 1.100446 111.006 128.332 H 6 5 2 1.097162 106.782 9.420 H 6 5 2 1.102123 111.706 250.084 H 1 2 3 1.094016 108.142 235.275 H 1 2 3 1.100250 110.045 116.649 H 5 2 1 1.017052 117.645 11.899 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.897692 0.000 0.000 S 1 2 0 3.492899 115.476 0.000 H 3 1 2 2.574647 96.199 303.310 N 2 1 3 2.578943 114.493 307.211 C 5 2 1 2.742018 122.758 179.187 O 2 1 3 2.324876 121.081 128.686 H 6 5 2 2.079542 111.006 128.332 H 6 5 2 2.073335 106.782 9.420 H 6 5 2 2.082711 111.706 250.084 H 1 2 3 2.067390 108.142 235.275 H 1 2 3 2.079172 110.045 116.649 H 5 2 1 1.921950 117.645 11.899 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.271e-04 Time for diagonalization ... 0.024 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14895 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14895 Total number of batches ... 239 Average number of points per batch ... 62 Average number of grid points per atom ... 1146 Average number of shells per batch ... 67.32 (81.11%) Average number of basis functions per batch ... 135.45 (85.19%) Average number of large shells per batch ... 57.42 (85.29%) Average number of large basis fcns per batch ... 116.32 (85.88%) Maximum spatial batch extension ... 2.65, 4.48, 2.65 au Average spatial batch extension ... 0.20, 0.24, 0.19 au Time for grid setup = 0.103 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3334744892 0.000000000000 0.00240846 0.00010234 0.0201265 0.7000 1 -646.3346070838 -0.001132594600 0.00216099 0.00010134 0.0155184 0.7000 ***Turning on DIIS*** 2 -646.3354646812 -0.000857597404 0.00481845 0.00026537 0.0112499 0.0000 3 -646.3374740948 -0.002009413539 0.00147063 0.00003355 0.0010349 0.0000 4 -646.3374807102 -0.000006615484 0.00051919 0.00001811 0.0009042 0.0000 5 -646.3374826760 -0.000001965796 0.00056853 0.00000995 0.0007675 0.0000 6 -646.3374834913 -0.000000815290 0.00020047 0.00000425 0.0003822 0.0000 7 -646.3374836689 -0.000000177544 0.00009427 0.00000189 0.0001808 0.0000 8 -646.3374837519 -0.000000082995 0.00006264 0.00000100 0.0000451 0.0000 9 -646.3374837566 -0.000000004753 0.00002463 0.00000040 0.0000188 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57495 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57495 Total number of batches ... 904 Average number of points per batch ... 63 Average number of grid points per atom ... 4423 Average number of shells per batch ... 64.61 (77.85%) Average number of basis functions per batch ... 130.18 (81.87%) Average number of large shells per batch ... 54.15 (83.80%) Average number of large basis fcns per batch ... 109.43 (84.06%) Maximum spatial batch extension ... 15.38, 17.85, 15.16 au Average spatial batch extension ... 0.18, 0.20, 0.18 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000039161 Integrated number of electrons ... 55.999991587 Previous integrated no of electrons ... 55.998611940 Total Energy : -646.33744460 Eh -17587.73601 eV Last Energy change ... 6.2937e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.1818e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 7 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.337444595288 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000485922 0.000227695 0.000341623 2 C : 0.002562269 -0.001708187 0.001885887 3 S : -0.000613340 -0.000225375 0.000230862 4 H : 0.000164801 0.000425240 0.000057957 5 N : -0.001834303 -0.000539783 0.001353653 6 C : -0.000121631 0.000556526 -0.001451207 7 O : -0.000784993 0.001814007 0.000254700 8 H : 0.000385267 -0.000052123 -0.000248557 9 H : -0.001463644 -0.001042789 0.000371994 10 H : -0.000066891 0.000358656 -0.000526905 11 H : -0.000025624 -0.000665024 -0.000504517 12 H : -0.000427203 0.000514185 -0.001157995 13 H : 0.001739371 0.000336973 -0.000607497 Norm of the cartesian gradient ... 0.006000970 RMS gradient ... 0.000960924 MAX gradient ... 0.002562269 ------- TIMINGS ------- Total SCF gradient time ... 3.220 sec One electron gradient .... 0.047 sec ( 1.5%) Prescreening matrices .... 0.051 sec ( 1.6%) RI-J Coulomb gradient .... 0.410 sec ( 12.7%) XC gradient .... 2.207 sec ( 68.5%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.337444595 Eh Current gradient norm .... 0.006000970 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.784413102 Lowest eigenvalues of augmented Hessian: -0.001128418 0.000696906 0.001683155 0.004203886 0.012275613 Length of the computed step .... 0.790704197 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001128 iter: 1 x= -0.001710 g= 920.097789 f(x)= 0.535213 iter: 2 x= -0.002434 g= 306.548188 f(x)= 0.221816 iter: 3 x= -0.003127 g= 118.776972 f(x)= 0.082310 iter: 4 x= -0.003513 g= 60.348112 f(x)= 0.023341 iter: 5 x= -0.003590 g= 44.023841 f(x)= 0.003384 iter: 6 x= -0.003593 g= 41.521989 f(x)= 0.000097 iter: 7 x= -0.003593 g= 41.448711 f(x)= 0.000000 iter: 8 x= -0.003593 g= 41.448646 f(x)= 0.000000 The output lambda is .... -0.003593 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0848778492 RMS(Int)= 0.0424578294 Iter 1: RMS(Cart)= 0.0036606940 RMS(Int)= 0.0029620603 Iter 2: RMS(Cart)= 0.0003516781 RMS(Int)= 0.0002118377 Iter 3: RMS(Cart)= 0.0000347030 RMS(Int)= 0.0000287121 Iter 4: RMS(Cart)= 0.0000035001 RMS(Int)= 0.0000023591 Iter 5: RMS(Cart)= 0.0000003499 RMS(Int)= 0.0000002879 Iter 6: RMS(Cart)= 0.0000000354 RMS(Int)= 0.0000000250 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00184589 0.00000500 NO RMS gradient 0.00078291 0.00010000 NO MAX gradient 0.00270843 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.11143326 0.00400000 NO .................................................... Max(Bonds) 0.0021 Max(Angles) 0.38 Max(Dihed) 6.38 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5334 0.000365 -0.0008 1.5326 2. B(S 2,C 0) 1.8484 0.000257 -0.0003 1.8481 3. B(H 3,S 2) 1.3624 0.000423 -0.0006 1.3618 4. B(N 4,C 1) 1.3647 0.000323 0.0006 1.3653 5. B(C 5,N 4) 1.4510 -0.001127 0.0021 1.4531 6. B(O 6,C 1) 1.2303 -0.000119 0.0001 1.2304 7. B(H 7,C 5) 1.1004 0.000402 -0.0007 1.0997 8. B(H 8,C 5) 1.0972 -0.000151 -0.0002 1.0969 9. B(H 9,C 5) 1.1021 0.000465 -0.0001 1.1021 10. B(H 10,C 0) 1.0940 -0.000337 0.0002 1.0942 11. B(H 11,C 0) 1.1003 0.000199 -0.0002 1.1000 12. B(H 12,N 4) 1.0171 -0.000525 0.0011 1.0181 13. A(C 1,C 0,H 11) 110.04 0.000299 -0.16 109.89 14. A(C 1,C 0,S 2) 115.48 0.000316 0.25 115.73 15. A(S 2,C 0,H 10) 110.78 -0.000355 -0.08 110.70 16. A(C 1,C 0,H 10) 108.14 0.000229 -0.03 108.12 17. A(H 10,C 0,H 11) 108.72 0.000043 -0.19 108.53 18. A(S 2,C 0,H 11) 103.47 -0.000563 0.18 103.65 19. A(N 4,C 1,O 6) 124.41 0.001233 -0.10 124.31 20. A(C 0,C 1,N 4) 114.49 -0.002043 0.20 114.69 21. A(C 0,C 1,O 6) 121.08 0.000821 -0.10 120.98 22. A(C 0,S 2,H 3) 96.20 0.000231 0.04 96.24 23. A(C 5,N 4,H 12) 118.40 -0.001749 0.03 118.43 24. A(C 1,N 4,H 12) 117.65 0.001585 -0.38 117.27 25. A(C 1,N 4,C 5) 122.76 0.000199 0.15 122.91 26. A(N 4,C 5,H 7) 111.01 0.000670 -0.16 110.85 27. A(H 8,C 5,H 9) 109.21 0.001266 -0.13 109.08 28. A(H 7,C 5,H 9) 108.90 -0.000177 0.06 108.96 29. A(N 4,C 5,H 9) 111.71 0.000317 0.10 111.81 30. A(H 7,C 5,H 8) 109.18 0.000639 -0.01 109.17 31. A(N 4,C 5,H 8) 106.78 -0.002708 0.20 106.98 32. D(N 4,C 1,C 0,H 11) 63.86 -0.000796 5.34 69.20 33. D(N 4,C 1,C 0,S 2) -52.79 -0.000493 5.03 -47.76 34. D(O 6,C 1,C 0,H 10) 3.96 -0.000905 6.05 10.01 35. D(N 4,C 1,C 0,H 10) -177.51 -0.000437 5.01 -172.50 36. D(O 6,C 1,C 0,H 11) -114.66 -0.001264 6.38 -108.28 37. D(O 6,C 1,C 0,S 2) 128.69 -0.000961 6.07 134.75 38. D(H 3,S 2,C 0,C 1) -56.69 0.000140 -1.87 -58.56 39. D(H 3,S 2,C 0,H 11) -176.99 -0.000017 -1.96 -178.95 40. D(H 3,S 2,C 0,H 10) 66.66 0.000400 -1.72 64.94 41. D(H 12,N 4,C 1,O 6) -169.63 0.000389 0.95 -168.69 42. D(H 12,N 4,C 1,C 0) 11.90 -0.000088 2.04 13.94 43. D(C 5,N 4,C 1,O 6) -2.34 0.000354 -0.87 -3.21 44. D(C 5,N 4,C 1,C 0) 179.19 -0.000122 0.23 179.41 45. D(H 7,C 5,N 4,H 12) -64.47 -0.000112 2.83 -61.64 46. D(H 7,C 5,N 4,C 1) 128.33 -0.000481 4.48 132.81 47. D(H 9,C 5,N 4,H 12) 57.28 0.000356 2.87 60.15 48. D(H 9,C 5,N 4,C 1) -109.92 -0.000014 4.52 -105.39 49. D(H 8,C 5,N 4,H 12) 176.62 0.000383 2.88 179.50 50. D(H 8,C 5,N 4,C 1) 9.42 0.000014 4.53 13.95 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 22 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.080125 -0.278472 -0.011580 C 1.387507 0.154041 0.077740 S -1.185687 0.831625 -0.991813 H -0.963767 1.952898 -0.251536 N 1.952773 0.502399 -1.115189 C 3.330063 0.950039 -1.234267 O 1.990714 0.129458 1.149857 H 3.839975 0.431468 -2.059181 H 3.829904 0.702150 -0.289806 H 3.394104 2.037531 -1.401025 H -0.461178 -0.402121 1.006680 H -0.154662 -1.244657 -0.532158 H 1.324280 0.656939 -1.901125 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.151414715214891 -0.526235028196585 -0.021882793426134 1 C 6.0000 0 12.011 2.622007651190391 0.291096138416498 0.146908103088541 2 S 16.0000 0 32.060 -2.240623679556415 1.571543879457199 -1.874255242927527 3 H 1.0000 0 1.008 -1.821256036541625 3.690442282432475 -0.475333385598389 4 N 7.0000 0 14.007 3.690205726012949 0.949397028015381 -2.107401131366152 5 C 6.0000 0 12.011 6.292907632413428 1.795314391117748 -2.332425717849944 6 O 8.0000 0 15.999 3.761904023858064 0.244639513196967 2.172915369830696 7 H 1.0000 0 1.008 7.256500748993536 0.815355844861530 -3.891287273289489 8 H 1.0000 0 1.008 7.237469636964493 1.326870821414375 -0.547653354058266 9 H 1.0000 0 1.008 6.413926786657854 3.850376460595188 -2.647554145688018 10 H 1.0000 0 1.008 -0.871500477261817 -0.759898212677325 1.902350061886317 11 H 1.0000 0 1.008 -0.292268870767072 -2.352060316517361 -1.005632522905261 12 H 1.0000 0 1.008 2.502527142540178 1.241435073900288 -3.592605347657155 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.532641 0.000 0.000 S 1 2 0 1.848091 115.737 0.000 H 3 1 2 1.361805 96.244 301.458 N 2 1 3 1.365269 114.680 312.252 C 5 2 1 1.453097 122.864 179.480 O 2 1 3 1.230406 120.971 134.774 H 6 5 2 1.099732 110.835 132.868 H 6 5 2 1.096949 106.961 13.988 H 6 5 2 1.102066 111.806 254.647 H 1 2 3 1.094232 108.127 235.228 H 1 2 3 1.100032 109.897 116.946 H 5 2 1 1.018126 117.235 13.868 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.896272 0.000 0.000 S 1 2 0 3.492385 115.737 0.000 H 3 1 2 2.573438 96.244 301.458 N 2 1 3 2.579984 114.680 312.252 C 5 2 1 2.745955 122.864 179.480 O 2 1 3 2.325130 120.971 134.774 H 6 5 2 2.078191 110.835 132.868 H 6 5 2 2.072932 106.961 13.988 H 6 5 2 2.082602 111.806 254.647 H 1 2 3 2.067799 108.127 235.228 H 1 2 3 2.078760 109.897 116.946 H 5 2 1 1.923980 117.235 13.868 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.317e-04 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.025 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14889 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14889 Total number of batches ... 239 Average number of points per batch ... 62 Average number of grid points per atom ... 1145 Average number of shells per batch ... 66.97 (80.68%) Average number of basis functions per batch ... 134.45 (84.56%) Average number of large shells per batch ... 57.00 (85.12%) Average number of large basis fcns per batch ... 115.13 (85.63%) Maximum spatial batch extension ... 2.53, 3.54, 2.55 au Average spatial batch extension ... 0.20, 0.23, 0.19 au Time for grid setup = 0.109 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3324592326 0.000000000000 0.00175008 0.00009332 0.0310740 0.7000 1 -646.3340251651 -0.001565932561 0.00178651 0.00009505 0.0238167 0.7000 ***Turning on DIIS*** 2 -646.3352319855 -0.001206820330 0.00470476 0.00025787 0.0172083 0.0000 3 -646.3380725172 -0.002840531753 0.00039316 0.00002259 0.0011358 0.0000 4 -646.3380812335 -0.000008716311 0.00062386 0.00001887 0.0003505 0.0000 5 -646.3380825623 -0.000001328732 0.00027848 0.00000558 0.0003178 0.0000 6 -646.3380828870 -0.000000324749 0.00016426 0.00000305 0.0002379 0.0000 7 -646.3380829641 -0.000000077058 0.00008112 0.00000150 0.0001418 0.0000 8 -646.3380830018 -0.000000037782 0.00003430 0.00000062 0.0000415 0.0000 9 -646.3380830076 -0.000000005723 0.00001351 0.00000025 0.0000095 0.0000 10 -646.3380830092 -0.000000001655 0.00000395 0.00000010 0.0000036 0.0000 11 -646.3380830124 -0.000000003173 0.00000089 0.00000003 0.0000012 0.0000 ***DIIS convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57481 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57481 Total number of batches ... 904 Average number of points per batch ... 63 Average number of grid points per atom ... 4422 Average number of shells per batch ... 64.67 (77.91%) Average number of basis functions per batch ... 130.40 (82.01%) Average number of large shells per batch ... 54.12 (83.70%) Average number of large basis fcns per batch ... 109.23 (83.76%) Maximum spatial batch extension ... 14.94, 17.85, 15.16 au Average spatial batch extension ... 0.18, 0.20, 0.18 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000135920 Integrated number of electrons ... 55.999927122 Previous integrated no of electrons ... 55.998558928 Total Energy : -646.33794709 Eh -17587.74968 eV Last Energy change ... 5.1077e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2516e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 7 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.337947087369 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001073475 -0.000670804 -0.000040028 2 C : -0.000077445 -0.000836730 0.002355141 3 S : -0.000262583 0.000245582 0.000631232 4 H : 0.000120501 0.000197493 -0.000156184 5 N : -0.001526528 -0.001545069 0.001650321 6 C : 0.000944862 0.001202996 -0.002136623 7 O : -0.000187279 0.001693269 0.000056987 8 H : 0.000550420 0.000109168 -0.000034409 9 H : -0.001261378 -0.001056117 0.000136077 10 H : -0.000138926 0.000195567 -0.000361622 11 H : -0.000085476 -0.000586835 -0.000473989 12 H : -0.000620430 0.000408092 -0.000918656 13 H : 0.001470787 0.000643390 -0.000708247 Norm of the cartesian gradient ... 0.005830432 RMS gradient ... 0.000933616 MAX gradient ... 0.002355141 ------- TIMINGS ------- Total SCF gradient time ... 3.257 sec One electron gradient .... 0.046 sec ( 1.4%) Prescreening matrices .... 0.051 sec ( 1.6%) RI-J Coulomb gradient .... 0.413 sec ( 12.7%) XC gradient .... 2.220 sec ( 68.2%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.337947087 Eh Current gradient norm .... 0.005830432 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.778994877 Lowest eigenvalues of augmented Hessian: -0.001703742 0.000578734 0.002176277 0.003382450 0.005795450 Length of the computed step .... 0.804922222 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001704 iter: 1 x= -0.002642 g= 594.880309 f(x)= 0.557900 iter: 2 x= -0.003852 g= 194.582538 f(x)= 0.235513 iter: 3 x= -0.005036 g= 74.662356 f(x)= 0.088417 iter: 4 x= -0.005709 g= 37.645964 f(x)= 0.025337 iter: 5 x= -0.005847 g= 27.261039 f(x)= 0.003752 iter: 6 x= -0.005851 g= 25.634826 f(x)= 0.000113 iter: 7 x= -0.005851 g= 25.584750 f(x)= 0.000000 iter: 8 x= -0.005851 g= 25.584701 f(x)= 0.000000 The output lambda is .... -0.005851 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0710027268 RMS(Int)= 0.8837231650 Iter 1: RMS(Cart)= 0.0023989582 RMS(Int)= 0.0016238439 Iter 2: RMS(Cart)= 0.0001470121 RMS(Int)= 0.0000945721 Iter 3: RMS(Cart)= 0.0000097017 RMS(Int)= 0.0000069892 Iter 4: RMS(Cart)= 0.0000006052 RMS(Int)= 0.0000004241 Iter 5: RMS(Cart)= 0.0000000398 RMS(Int)= 0.0000000304 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00050249 0.00000500 NO RMS gradient 0.00074438 0.00010000 NO MAX gradient 0.00242885 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.13427268 0.00400000 NO .................................................... Max(Bonds) 0.0027 Max(Angles) 0.97 Max(Dihed) 7.69 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5326 -0.000055 -0.0009 1.5318 2. B(S 2,C 0) 1.8481 0.000101 -0.0011 1.8470 3. B(H 3,S 2) 1.3618 0.000112 -0.0011 1.3607 4. B(N 4,C 1) 1.3653 0.001176 0.0007 1.3659 5. B(C 5,N 4) 1.4531 0.000420 0.0027 1.4558 6. B(O 6,C 1) 1.2304 -0.000077 0.0009 1.2313 7. B(H 7,C 5) 1.0997 0.000236 -0.0007 1.0990 8. B(H 8,C 5) 1.0969 -0.000219 -0.0004 1.0966 9. B(H 9,C 5) 1.1021 0.000232 -0.0008 1.1012 10. B(H 10,C 0) 1.0942 -0.000344 0.0009 1.0951 11. B(H 11,C 0) 1.1000 0.000113 -0.0005 1.0996 12. B(H 12,N 4) 1.0181 -0.000262 0.0018 1.0199 13. A(C 1,C 0,H 11) 109.90 0.000815 -0.31 109.59 14. A(C 1,C 0,S 2) 115.74 -0.000571 0.33 116.06 15. A(S 2,C 0,H 10) 110.68 -0.000229 0.00 110.68 16. A(C 1,C 0,H 10) 108.13 0.000381 -0.24 107.89 17. A(H 10,C 0,H 11) 108.51 -0.000124 -0.23 108.28 18. A(S 2,C 0,H 11) 103.65 -0.000266 0.43 104.08 19. A(N 4,C 1,O 6) 124.30 0.000333 -0.34 123.96 20. A(C 0,C 1,N 4) 114.68 -0.001545 0.66 115.34 21. A(C 0,C 1,O 6) 120.97 0.001220 -0.40 120.57 22. A(C 0,S 2,H 3) 96.24 0.000297 0.01 96.25 23. A(C 5,N 4,H 12) 118.36 -0.002121 0.42 118.79 24. A(C 1,N 4,H 12) 117.24 0.001071 -0.87 116.36 25. A(C 1,N 4,C 5) 122.86 0.001069 -0.40 122.47 26. A(N 4,C 5,H 7) 110.84 0.001053 -0.21 110.62 27. A(H 8,C 5,H 9) 109.07 0.001168 -0.50 108.58 28. A(H 7,C 5,H 9) 108.96 -0.000242 0.01 108.96 29. A(N 4,C 5,H 9) 111.81 0.000139 -0.13 111.68 30. A(H 7,C 5,H 8) 109.15 0.000308 -0.12 109.02 31. A(N 4,C 5,H 8) 106.96 -0.002429 0.97 107.93 32. D(N 4,C 1,C 0,H 11) 69.20 -0.000923 6.49 75.69 33. D(N 4,C 1,C 0,S 2) -47.75 -0.000800 5.95 -41.79 34. D(O 6,C 1,C 0,H 10) 10.00 -0.000557 7.10 17.10 35. D(N 4,C 1,C 0,H 10) -172.52 -0.000387 5.89 -166.63 36. D(O 6,C 1,C 0,H 11) -108.28 -0.001093 7.69 -100.59 37. D(O 6,C 1,C 0,S 2) 134.77 -0.000970 7.16 141.93 38. D(H 3,S 2,C 0,C 1) -58.54 0.000408 -2.29 -60.83 39. D(H 3,S 2,C 0,H 11) -178.93 -0.000098 -2.38 -181.32 40. D(H 3,S 2,C 0,H 10) 64.90 0.000294 -2.33 62.58 41. D(H 12,N 4,C 1,O 6) -168.75 0.000425 -0.71 -169.46 42. D(H 12,N 4,C 1,C 0) 13.87 0.000225 0.51 14.37 43. D(C 5,N 4,C 1,O 6) -3.14 0.000205 -0.93 -4.07 44. D(C 5,N 4,C 1,C 0) 179.48 0.000006 0.28 179.76 45. D(H 7,C 5,N 4,H 12) -61.67 -0.000172 0.31 -61.36 46. D(H 7,C 5,N 4,C 1) 132.87 -0.000390 0.56 133.42 47. D(H 9,C 5,N 4,H 12) 60.11 0.000358 0.08 60.19 48. D(H 9,C 5,N 4,C 1) -105.35 0.000140 0.33 -105.03 49. D(H 8,C 5,N 4,H 12) 179.45 0.000333 -0.01 179.43 50. D(H 8,C 5,N 4,C 1) 13.99 0.000115 0.23 14.22 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 23 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.082568 -0.273267 0.005975 C 1.391420 0.137880 0.074161 S -1.173464 0.787445 -1.041056 H -0.978728 1.937408 -0.340278 N 1.945007 0.528699 -1.111840 C 3.331798 0.955550 -1.230443 O 2.020634 0.040793 1.128132 H 3.813438 0.471663 -2.091687 H 3.855905 0.658395 -0.314190 H 3.412942 2.048085 -1.342228 H -0.464405 -0.327843 1.030900 H -0.166131 -1.271824 -0.446749 H 1.298053 0.730317 -1.874099 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.156030700370345 -0.516400654714445 0.011292020661201 1 C 6.0000 0 12.011 2.629401993025256 0.260554996828762 0.140144908487050 2 S 16.0000 0 32.060 -2.217526172340127 1.488055680664220 -1.967311072621804 3 H 1.0000 0 1.008 -1.849528519127984 3.661170387551232 -0.643032193933898 4 N 7.0000 0 14.007 3.675531089111007 0.999095578317177 -2.101072492465737 5 C 6.0000 0 12.011 6.296185536412006 1.805727004247386 -2.325200085847993 6 O 8.0000 0 15.999 3.818443949571796 0.077087120067534 2.131860818277187 7 H 1.0000 0 1.008 7.206353522169882 0.891314021854485 -3.952715542002891 8 H 1.0000 0 1.008 7.286603916564953 1.244185406031882 -0.593732480373931 9 H 1.0000 0 1.008 6.449525717235106 3.870320623873653 -2.536443544745393 10 H 1.0000 0 1.008 -0.877598274162650 -0.619533476510319 1.948119497534335 11 H 1.0000 0 1.008 -0.313941353788418 -2.403398778167032 -0.844233342419579 12 H 1.0000 0 1.008 2.452964864988588 1.380099965971842 -3.541533870509326 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.531774 0.000 0.000 S 1 2 0 1.847009 116.068 0.000 H 3 1 2 1.360671 96.250 299.178 N 2 1 3 1.365942 115.349 318.213 C 5 2 1 1.455835 122.730 179.807 O 2 1 3 1.231337 120.575 141.923 H 6 5 2 1.099029 110.622 133.466 H 6 5 2 1.096590 107.924 14.268 H 6 5 2 1.101233 111.675 255.013 H 1 2 3 1.095102 107.893 235.169 H 1 2 3 1.099571 109.585 117.482 H 5 2 1 1.019921 116.641 14.348 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.894633 0.000 0.000 S 1 2 0 3.490341 116.068 0.000 H 3 1 2 2.571296 96.250 299.178 N 2 1 3 2.581256 115.349 318.213 C 5 2 1 2.751130 122.730 179.807 O 2 1 3 2.326889 120.575 141.923 H 6 5 2 2.076864 110.622 133.466 H 6 5 2 2.072254 107.924 14.268 H 6 5 2 2.081030 111.675 255.013 H 1 2 3 2.069444 107.893 235.169 H 1 2 3 2.077889 109.585 117.482 H 5 2 1 1.927372 116.641 14.348 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.346e-04 Time for diagonalization ... 0.024 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14880 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14880 Total number of batches ... 237 Average number of points per batch ... 62 Average number of grid points per atom ... 1145 Average number of shells per batch ... 67.16 (80.92%) Average number of basis functions per batch ... 135.03 (84.93%) Average number of large shells per batch ... 56.87 (84.68%) Average number of large basis fcns per batch ... 115.26 (85.36%) Maximum spatial batch extension ... 3.17, 5.02, 3.04 au Average spatial batch extension ... 0.21, 0.23, 0.20 au Time for grid setup = 0.110 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3326680763 0.000000000000 0.00215204 0.00009646 0.0342433 0.7000 1 -646.3343409001 -0.001672823889 0.00206652 0.00009709 0.0264335 0.7000 ***Turning on DIIS*** 2 -646.3356340251 -0.001293124983 0.00540125 0.00026200 0.0191928 0.0000 3 -646.3386734218 -0.003039396702 0.00060981 0.00002486 0.0019162 0.0000 4 -646.3386845156 -0.000011093785 0.00058415 0.00001747 0.0005349 0.0000 5 -646.3386861573 -0.000001641666 0.00016634 0.00000452 0.0004967 0.0000 6 -646.3386866291 -0.000000471838 0.00006432 0.00000182 0.0002022 0.0000 7 -646.3386867217 -0.000000092532 0.00009027 0.00000143 0.0000417 0.0000 8 -646.3386867209 0.000000000736 0.00004293 0.00000071 0.0000674 0.0000 9 -646.3386867246 -0.000000003695 0.00000527 0.00000016 0.0000172 0.0000 10 -646.3386867250 -0.000000000389 0.00000257 0.00000008 0.0000035 0.0000 11 -646.3386867271 -0.000000002060 0.00000055 0.00000002 0.0000014 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57465 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57465 Total number of batches ... 905 Average number of points per batch ... 63 Average number of grid points per atom ... 4420 Average number of shells per batch ... 64.17 (77.31%) Average number of basis functions per batch ... 129.26 (81.30%) Average number of large shells per batch ... 53.66 (83.63%) Average number of large basis fcns per batch ... 108.27 (83.76%) Maximum spatial batch extension ... 14.90, 17.85, 15.16 au Average spatial batch extension ... 0.19, 0.21, 0.20 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000147817 Integrated number of electrons ... 55.999924504 Previous integrated no of electrons ... 55.998743422 Total Energy : -646.33853891 Eh -17587.76579 eV Last Energy change ... 3.9530e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1257e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 7 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.338538905624 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000866349 -0.002076263 -0.000365098 2 C : -0.004107667 0.000892984 0.001782264 3 S : 0.000273897 0.000861672 0.001172453 4 H : 0.000069528 -0.000220645 -0.000467343 5 N : -0.000325245 -0.001957937 -0.000072504 6 C : 0.002186735 0.000874640 -0.000960499 7 O : 0.001116750 0.001061861 -0.000012452 8 H : 0.000315566 0.000182154 0.000334344 9 H : 0.000293214 0.000076842 -0.000347852 10 H : -0.000002233 -0.000323535 0.000139850 11 H : -0.000041881 -0.000413167 -0.000023430 12 H : -0.000549724 0.000452176 -0.000547969 13 H : -0.000095287 0.000589218 -0.000631766 Norm of the cartesian gradient ... 0.006603890 RMS gradient ... 0.001057469 MAX gradient ... 0.004107667 ------- TIMINGS ------- Total SCF gradient time ... 3.297 sec One electron gradient .... 0.047 sec ( 1.4%) Prescreening matrices .... 0.051 sec ( 1.6%) RI-J Coulomb gradient .... 0.408 sec ( 12.4%) XC gradient .... 2.264 sec ( 68.7%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.338538906 Eh Current gradient norm .... 0.006603890 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.755900572 Lowest eigenvalues of augmented Hessian: -0.001430236 0.000902364 0.002186409 0.003120120 0.005983734 Length of the computed step .... 0.866101254 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001430 iter: 1 x= -0.002153 g= 913.940375 f(x)= 0.660131 iter: 2 x= -0.003085 g= 297.928018 f(x)= 0.277795 iter: 3 x= -0.004041 g= 111.137453 f(x)= 0.106306 iter: 4 x= -0.004651 g= 53.111861 f(x)= 0.032375 iter: 5 x= -0.004806 g= 36.180288 f(x)= 0.005610 iter: 6 x= -0.004814 g= 33.078253 f(x)= 0.000245 iter: 7 x= -0.004814 g= 32.939079 f(x)= 0.000001 iter: 8 x= -0.004814 g= 32.938786 f(x)= 0.000000 iter: 9 x= -0.004814 g= 32.938786 f(x)= 0.000000 The output lambda is .... -0.004814 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0769952278 RMS(Int)= 1.2522293508 Iter 1: RMS(Cart)= 0.0027484953 RMS(Int)= 0.0020344390 Iter 2: RMS(Cart)= 0.0001989582 RMS(Int)= 0.0001087802 Iter 3: RMS(Cart)= 0.0000146718 RMS(Int)= 0.0000116038 Iter 4: RMS(Cart)= 0.0000011262 RMS(Int)= 0.0000006570 Iter 5: RMS(Cart)= 0.0000000857 RMS(Int)= 0.0000000693 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00059182 0.00000500 NO RMS gradient 0.00077771 0.00010000 NO MAX gradient 0.00296531 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.12180434 0.00400000 NO .................................................... Max(Bonds) 0.0014 Max(Angles) 0.63 Max(Dihed) 6.98 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5318 -0.000212 0.0000 1.5318 2. B(S 2,C 0) 1.8470 -0.000227 -0.0007 1.8463 3. B(H 3,S 2) 1.3607 -0.000412 -0.0002 1.3605 4. B(N 4,C 1) 1.3659 0.002130 -0.0014 1.3646 5. B(C 5,N 4) 1.4558 0.002965 -0.0013 1.4545 6. B(O 6,C 1) 1.2313 0.000476 0.0004 1.2318 7. B(H 7,C 5) 1.0990 -0.000201 -0.0003 1.0987 8. B(H 8,C 5) 1.0966 -0.000168 -0.0000 1.0966 9. B(H 9,C 5) 1.1012 -0.000341 0.0003 1.1015 10. B(H 10,C 0) 1.0951 0.000014 0.0004 1.0955 11. B(H 11,C 0) 1.0996 -0.000147 0.0001 1.0996 12. B(H 12,N 4) 1.0199 0.000648 0.0005 1.0204 13. A(C 1,C 0,H 11) 109.59 0.001115 -0.57 109.02 14. A(C 1,C 0,S 2) 116.07 -0.001460 0.63 116.70 15. A(S 2,C 0,H 10) 110.69 0.000087 0.14 110.83 16. A(C 1,C 0,H 10) 107.89 0.000282 -0.13 107.76 17. A(H 10,C 0,H 11) 108.28 -0.000155 -0.23 108.05 18. A(S 2,C 0,H 11) 104.08 0.000208 0.10 104.18 19. A(N 4,C 1,O 6) 123.96 -0.001873 0.17 124.13 20. A(C 0,C 1,N 4) 115.35 0.000707 0.25 115.60 21. A(C 0,C 1,O 6) 120.57 0.001144 -0.47 120.11 22. A(C 0,S 2,H 3) 96.25 0.000375 0.03 96.28 23. A(C 5,N 4,H 12) 119.04 -0.000834 0.50 119.54 24. A(C 1,N 4,H 12) 116.64 0.000022 -0.39 116.25 25. A(C 1,N 4,C 5) 122.73 0.000802 -0.00 122.73 26. A(N 4,C 5,H 7) 110.62 0.000546 -0.22 110.40 27. A(H 8,C 5,H 9) 108.57 -0.000213 -0.26 108.31 28. A(H 7,C 5,H 9) 108.96 -0.000159 0.02 108.98 29. A(N 4,C 5,H 9) 111.68 -0.000143 0.06 111.74 30. A(H 7,C 5,H 8) 109.03 -0.000514 0.08 109.10 31. A(N 4,C 5,H 8) 107.92 0.000460 0.33 108.25 32. D(N 4,C 1,C 0,H 11) 75.69 -0.001072 6.64 82.34 33. D(N 4,C 1,C 0,S 2) -41.79 -0.001205 6.49 -35.29 34. D(O 6,C 1,C 0,H 10) 17.09 -0.000053 6.30 23.39 35. D(N 4,C 1,C 0,H 10) -166.62 -0.000482 5.96 -160.66 36. D(O 6,C 1,C 0,H 11) -100.59 -0.000643 6.98 -93.62 37. D(O 6,C 1,C 0,S 2) 141.92 -0.000776 6.83 148.75 38. D(H 3,S 2,C 0,C 1) -60.82 0.000701 -2.45 -63.28 39. D(H 3,S 2,C 0,H 11) 178.69 -0.000001 -2.20 176.49 40. D(H 3,S 2,C 0,H 10) 62.57 0.000026 -2.05 60.51 41. D(H 12,N 4,C 1,O 6) -169.50 0.000092 -0.80 -170.31 42. D(H 12,N 4,C 1,C 0) 14.35 0.000407 -0.47 13.88 43. D(C 5,N 4,C 1,O 6) -4.04 -0.000084 0.40 -3.64 44. D(C 5,N 4,C 1,C 0) 179.81 0.000231 0.73 180.54 45. D(H 7,C 5,N 4,H 12) -61.41 -0.000028 2.37 -59.03 46. D(H 7,C 5,N 4,C 1) 133.47 0.000026 1.29 134.76 47. D(H 9,C 5,N 4,H 12) 60.14 0.000052 2.28 62.42 48. D(H 9,C 5,N 4,C 1) -104.99 0.000106 1.20 -103.79 49. D(H 8,C 5,N 4,H 12) 179.40 -0.000002 2.21 181.61 50. D(H 8,C 5,N 4,C 1) 14.27 0.000053 1.13 15.40 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 24 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.080268 -0.263173 0.023681 C 1.400463 0.125565 0.076461 S -1.160490 0.734260 -1.093089 H -1.001302 1.915829 -0.437705 N 1.937986 0.561765 -1.099509 C 3.331104 0.959378 -1.228758 O 2.045132 -0.035328 1.113675 H 3.770748 0.524687 -2.137006 H 3.876836 0.588442 -0.352934 H 3.440898 2.054775 -1.266465 H -0.465124 -0.252488 1.049283 H -0.167870 -1.289147 -0.362214 H 1.275790 0.798736 -1.838820 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.151685424277495 -0.497324147212729 0.044750731576232 1 C 6.0000 0 12.011 2.646490774513951 0.237283253229054 0.144489417650529 2 S 16.0000 0 32.060 -2.193007562456966 1.387550618651250 -2.065638618447858 3 H 1.0000 0 1.008 -1.892187428391966 3.620392546264559 -0.827143466828049 4 N 7.0000 0 14.007 3.662262468928421 1.061582649957848 -2.077771199269597 5 C 6.0000 0 12.011 6.294873801174792 1.812961876813847 -2.322015369102012 6 O 8.0000 0 15.999 3.864738446038031 -0.066760491495753 2.104540629968956 7 H 1.0000 0 1.008 7.125680580497388 0.991513855214054 -4.038356068729294 8 H 1.0000 0 1.008 7.326158144249473 1.111994253747400 -0.666948480977074 9 H 1.0000 0 1.008 6.502355130930140 3.882961231022096 -2.393271105728528 10 H 1.0000 0 1.008 -0.878957910737431 -0.477133791797244 1.982857779871796 11 H 1.0000 0 1.008 -0.317228261717324 -2.436135603825216 -0.684485813082303 12 H 1.0000 0 1.008 2.410892810538055 1.509391625447212 -3.474865816863580 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.531818 0.000 0.000 S 1 2 0 1.846327 116.699 0.000 H 3 1 2 1.360505 96.278 296.716 N 2 1 3 1.364590 115.607 324.719 C 5 2 1 1.454503 122.768 180.541 O 2 1 3 1.231787 120.117 148.747 H 6 5 2 1.098708 110.399 134.753 H 6 5 2 1.096578 108.254 15.391 H 6 5 2 1.101531 111.737 256.209 H 1 2 3 1.095485 107.750 234.637 H 1 2 3 1.099642 109.018 117.621 H 5 2 1 1.020411 116.294 13.901 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.894717 0.000 0.000 S 1 2 0 3.489053 116.699 0.000 H 3 1 2 2.570982 96.278 296.716 N 2 1 3 2.578702 115.607 324.719 C 5 2 1 2.748612 122.768 180.541 O 2 1 3 2.327739 120.117 148.747 H 6 5 2 2.076257 110.399 134.753 H 6 5 2 2.072233 108.254 15.391 H 6 5 2 2.081592 111.737 256.209 H 1 2 3 2.070167 107.750 234.637 H 1 2 3 2.078023 109.018 117.621 H 5 2 1 1.928298 116.294 13.901 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.394e-04 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14859 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14859 Total number of batches ... 239 Average number of points per batch ... 62 Average number of grid points per atom ... 1143 Average number of shells per batch ... 66.97 (80.68%) Average number of basis functions per batch ... 134.71 (84.72%) Average number of large shells per batch ... 56.81 (84.83%) Average number of large basis fcns per batch ... 115.06 (85.42%) Maximum spatial batch extension ... 3.75, 4.05, 2.41 au Average spatial batch extension ... 0.21, 0.23, 0.20 au Time for grid setup = 0.106 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3330374445 0.000000000000 0.00294505 0.00010055 0.0321061 0.7000 1 -646.3347119599 -0.001674515419 0.00282159 0.00010049 0.0247670 0.7000 ***Turning on DIIS*** 2 -646.3360063992 -0.001294439251 0.00725160 0.00026981 0.0179723 0.0000 3 -646.3390511235 -0.003044724347 0.00055718 0.00002292 0.0017042 0.0000 4 -646.3390612067 -0.000010083202 0.00051794 0.00001702 0.0004829 0.0000 5 -646.3390626028 -0.000001396031 0.00018217 0.00000477 0.0004172 0.0000 6 -646.3390629152 -0.000000312395 0.00017920 0.00000347 0.0002448 0.0000 7 -646.3390630336 -0.000000118466 0.00009977 0.00000184 0.0001877 0.0000 8 -646.3390631009 -0.000000067322 0.00001696 0.00000047 0.0000487 0.0000 9 -646.3390631058 -0.000000004813 0.00000568 0.00000015 0.0000093 0.0000 10 -646.3390631048 0.000000000957 0.00000177 0.00000005 0.0000030 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57479 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57479 Total number of batches ... 905 Average number of points per batch ... 63 Average number of grid points per atom ... 4421 Average number of shells per batch ... 64.33 (77.51%) Average number of basis functions per batch ... 129.65 (81.54%) Average number of large shells per batch ... 53.52 (83.20%) Average number of large basis fcns per batch ... 107.96 (83.27%) Maximum spatial batch extension ... 13.42, 16.64, 15.43 au Average spatial batch extension ... 0.19, 0.21, 0.20 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000034332 Integrated number of electrons ... 55.999983597 Previous integrated no of electrons ... 55.998712405 Total Energy : -646.33902877 Eh -17587.77912 eV Last Energy change ... -1.1693e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.6463e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 7 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.339028774120 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000588594 -0.002161580 -0.000106984 2 C : -0.004499184 0.001326327 0.001182119 3 S : 0.000355415 0.000787623 0.000913860 4 H : 0.000181316 -0.000308456 -0.000537148 5 N : 0.000429755 -0.001809459 -0.001130978 6 C : 0.001749485 0.000151331 -0.000629102 7 O : 0.001123041 0.000746806 0.000379304 8 H : -0.000007161 0.000127357 0.000393766 9 H : 0.000684240 0.000462493 -0.000359458 10 H : 0.000072889 -0.000243474 0.000333982 11 H : 0.000256521 -0.000321770 0.000152459 12 H : -0.000388736 0.000461929 -0.000574849 13 H : -0.000546175 0.000780873 -0.000016971 Norm of the cartesian gradient ... 0.006600200 RMS gradient ... 0.001056878 MAX gradient ... 0.004499184 ------- TIMINGS ------- Total SCF gradient time ... 3.237 sec One electron gradient .... 0.046 sec ( 1.4%) Prescreening matrices .... 0.051 sec ( 1.6%) RI-J Coulomb gradient .... 0.409 sec ( 12.6%) XC gradient .... 2.185 sec ( 67.5%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.339028774 Eh Current gradient norm .... 0.006600200 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.831362263 Lowest eigenvalues of augmented Hessian: -0.001116101 0.000270998 0.002194356 0.002355113 0.006885543 Length of the computed step .... 0.668458125 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001116 iter: 1 x= -0.002027 g= 391.655816 f(x)= 0.356836 iter: 2 x= -0.003003 g= 142.282392 f(x)= 0.138878 iter: 3 x= -0.003705 g= 63.999403 f(x)= 0.044929 iter: 4 x= -0.003935 g= 40.186795 f(x)= 0.009221 iter: 5 x= -0.003952 g= 35.022179 f(x)= 0.000611 iter: 6 x= -0.003952 g= 34.666856 f(x)= 0.000003 iter: 7 x= -0.003952 g= 34.665044 f(x)= 0.000000 iter: 8 x= -0.003952 g= 34.665044 f(x)= -0.000000 The output lambda is .... -0.003952 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0541013173 RMS(Int)= 0.0425056458 Iter 1: RMS(Cart)= 0.0021729859 RMS(Int)= 0.0011126486 Iter 2: RMS(Cart)= 0.0001285340 RMS(Int)= 0.0000855161 Iter 3: RMS(Cart)= 0.0000098902 RMS(Int)= 0.0000046417 Iter 4: RMS(Cart)= 0.0000005982 RMS(Int)= 0.0000003785 Iter 5: RMS(Cart)= 0.0000000464 RMS(Int)= 0.0000000202 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00048987 0.00000500 NO RMS gradient 0.00073641 0.00010000 NO MAX gradient 0.00255321 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.11554854 0.00400000 NO .................................................... Max(Bonds) 0.0038 Max(Angles) 0.89 Max(Dihed) 6.62 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5318 -0.000564 0.0009 1.5327 2. B(S 2,C 0) 1.8463 -0.000275 -0.0007 1.8456 3. B(H 3,S 2) 1.3605 -0.000502 0.0004 1.3609 4. B(N 4,C 1) 1.3646 0.001974 -0.0030 1.3616 5. B(C 5,N 4) 1.4545 0.002553 -0.0038 1.4507 6. B(O 6,C 1) 1.2318 0.000809 0.0003 1.2321 7. B(H 7,C 5) 1.0987 -0.000377 0.0005 1.0992 8. B(H 8,C 5) 1.0966 -0.000099 0.0001 1.0967 9. B(H 9,C 5) 1.1015 -0.000252 0.0002 1.1017 10. B(H 10,C 0) 1.0955 0.000050 0.0005 1.0959 11. B(H 11,C 0) 1.0996 -0.000202 0.0004 1.1001 12. B(H 12,N 4) 1.0204 0.000547 -0.0000 1.0204 13. A(C 1,C 0,H 11) 109.02 0.001061 -0.81 108.21 14. A(C 1,C 0,S 2) 116.70 -0.001606 0.89 117.59 15. A(S 2,C 0,H 10) 110.82 0.000573 0.09 110.91 16. A(C 1,C 0,H 10) 107.75 -0.000021 -0.15 107.60 17. A(H 10,C 0,H 11) 108.04 -0.000023 -0.37 107.67 18. A(S 2,C 0,H 11) 104.19 0.000134 0.25 104.44 19. A(N 4,C 1,O 6) 124.14 -0.001528 0.34 124.48 20. A(C 0,C 1,N 4) 115.61 0.000691 0.32 115.92 21. A(C 0,C 1,O 6) 120.12 0.000810 -0.66 119.46 22. A(C 0,S 2,H 3) 96.28 0.000287 -0.05 96.23 23. A(C 5,N 4,H 12) 119.58 -0.000297 0.69 120.28 24. A(C 1,N 4,H 12) 116.29 -0.000636 -0.43 115.87 25. A(C 1,N 4,C 5) 122.77 0.000898 -0.29 122.48 26. A(N 4,C 5,H 7) 110.40 0.000031 -0.10 110.30 27. A(H 8,C 5,H 9) 108.31 -0.000644 -0.19 108.12 28. A(H 7,C 5,H 9) 108.98 0.000016 -0.02 108.96 29. A(N 4,C 5,H 9) 111.74 -0.000150 -0.05 111.69 30. A(H 7,C 5,H 8) 109.10 -0.000520 0.09 109.20 31. A(N 4,C 5,H 8) 108.25 0.001244 0.29 108.54 32. D(N 4,C 1,C 0,H 11) 82.34 -0.000932 6.62 88.96 33. D(N 4,C 1,C 0,S 2) -35.28 -0.000852 6.32 -28.96 34. D(O 6,C 1,C 0,H 10) 23.38 0.000069 5.23 28.61 35. D(N 4,C 1,C 0,H 10) -160.64 -0.000403 5.67 -154.98 36. D(O 6,C 1,C 0,H 11) -93.63 -0.000460 6.18 -87.45 37. D(O 6,C 1,C 0,S 2) 148.75 -0.000380 5.88 154.63 38. D(H 3,S 2,C 0,C 1) -63.28 0.000771 -4.23 -67.52 39. D(H 3,S 2,C 0,H 11) 176.49 0.000273 -3.91 172.58 40. D(H 3,S 2,C 0,H 10) 60.52 -0.000041 -3.62 56.90 41. D(H 12,N 4,C 1,O 6) -170.31 0.000292 -2.58 -172.89 42. D(H 12,N 4,C 1,C 0) 13.90 0.000675 -3.01 10.89 43. D(C 5,N 4,C 1,O 6) -3.67 0.000068 0.14 -3.53 44. D(C 5,N 4,C 1,C 0) -179.46 0.000451 -0.29 -179.75 45. D(H 7,C 5,N 4,H 12) -59.03 -0.000019 0.65 -58.38 46. D(H 7,C 5,N 4,C 1) 134.75 0.000248 -1.97 132.79 47. D(H 9,C 5,N 4,H 12) 62.43 -0.000079 0.53 62.95 48. D(H 9,C 5,N 4,C 1) -103.79 0.000188 -2.09 -105.88 49. D(H 8,C 5,N 4,H 12) -178.39 -0.000165 0.45 -177.94 50. D(H 8,C 5,N 4,C 1) 15.39 0.000102 -2.16 13.23 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 25 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.077574 -0.247512 0.031426 C 1.413902 0.104047 0.065684 S -1.153344 0.702763 -1.128732 H -1.048438 1.896304 -0.483397 N 1.937643 0.591112 -1.092911 C 3.333017 0.965623 -1.224267 O 2.067538 -0.125770 1.084511 H 3.756436 0.541650 -2.145743 H 3.882475 0.571750 -0.360763 H 3.461070 2.059756 -1.241818 H -0.456912 -0.183438 1.057634 H -0.176855 -1.292909 -0.296339 H 1.264942 0.839923 -1.818685 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.146592775574229 -0.467729182375034 0.059387430792744 1 C 6.0000 0 12.011 2.671888490931951 0.196619609331580 0.124124971205344 2 S 16.0000 0 32.060 -2.179504375721022 1.328030475474821 -2.132994748407149 3 H 1.0000 0 1.008 -1.981261434888405 3.583494994058521 -0.913488637210920 4 N 7.0000 0 14.007 3.661614643134890 1.117039545078310 -2.065302464714676 5 C 6.0000 0 12.011 6.298489429323444 1.824762406345804 -2.313529730895722 6 O 8.0000 0 15.999 3.907079777962998 -0.237671372233431 2.049429109515674 7 H 1.0000 0 1.008 7.098634354468819 1.023570807127949 -4.054866072868705 8 H 1.0000 0 1.008 7.336814776360572 1.080450404098743 -0.681743075833174 9 H 1.0000 0 1.008 6.540473724677073 3.892375635788978 -2.346695918483014 10 H 1.0000 0 1.008 -0.863437861796388 -0.346646946121512 1.998638981991099 11 H 1.0000 0 1.008 -0.334207585311258 -2.443243350900389 -0.560000213652105 12 H 1.0000 0 1.008 2.390394405720627 1.587224850342037 -3.436817011400174 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.532732 0.000 0.000 S 1 2 0 1.845609 117.590 0.000 H 3 1 2 1.360882 96.232 292.492 N 2 1 3 1.361572 115.934 331.047 C 5 2 1 1.450718 122.641 180.225 O 2 1 3 1.232097 119.467 154.632 H 6 5 2 1.099160 110.295 132.787 H 6 5 2 1.096668 108.536 13.217 H 6 5 2 1.101741 111.691 254.115 H 1 2 3 1.095949 107.606 233.975 H 1 2 3 1.100065 108.207 117.912 H 5 2 1 1.020383 116.032 10.922 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.896444 0.000 0.000 S 1 2 0 3.487696 117.590 0.000 H 3 1 2 2.571695 96.232 292.492 N 2 1 3 2.572999 115.934 331.047 C 5 2 1 2.741459 122.641 180.225 O 2 1 3 2.328326 119.467 154.632 H 6 5 2 2.077111 110.295 132.787 H 6 5 2 2.072401 108.536 13.217 H 6 5 2 2.081990 111.691 254.115 H 1 2 3 2.071044 107.606 233.975 H 1 2 3 2.078821 108.207 117.912 H 5 2 1 1.928245 116.032 10.922 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.372e-04 Time for diagonalization ... 0.019 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.007 sec Total time needed ... 0.027 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14850 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14850 Total number of batches ... 239 Average number of points per batch ... 62 Average number of grid points per atom ... 1142 Average number of shells per batch ... 66.55 (80.18%) Average number of basis functions per batch ... 133.77 (84.13%) Average number of large shells per batch ... 56.39 (84.73%) Average number of large basis fcns per batch ... 114.13 (85.31%) Maximum spatial batch extension ... 2.64, 3.27, 3.26 au Average spatial batch extension ... 0.19, 0.21, 0.19 au Time for grid setup = 0.105 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3347846307 0.000000000000 0.00291347 0.00009869 0.0355558 0.7000 1 -646.3360711143 -0.001286483676 0.00281945 0.00009737 0.0274067 0.7000 ***Turning on DIIS*** 2 -646.3370681353 -0.000997020982 0.00720808 0.00025985 0.0198768 0.0000 3 -646.3394109570 -0.002342821702 0.00062685 0.00002311 0.0018769 0.0000 4 -646.3394196914 -0.000008734421 0.00065170 0.00001580 0.0005378 0.0000 5 -646.3394207897 -0.000001098232 0.00034614 0.00000655 0.0003910 0.0000 6 -646.3394210581 -0.000000268390 0.00017793 0.00000363 0.0003242 0.0000 7 -646.3394212801 -0.000000221995 0.00004379 0.00000116 0.0001325 0.0000 8 -646.3394213210 -0.000000040960 0.00001139 0.00000042 0.0000336 0.0000 9 -646.3394213259 -0.000000004876 0.00000623 0.00000018 0.0000104 0.0000 10 -646.3394213228 0.000000003105 0.00000345 0.00000006 0.0000027 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57476 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57476 Total number of batches ... 904 Average number of points per batch ... 63 Average number of grid points per atom ... 4421 Average number of shells per batch ... 64.50 (77.71%) Average number of basis functions per batch ... 130.03 (81.78%) Average number of large shells per batch ... 53.92 (83.60%) Average number of large basis fcns per batch ... 108.92 (83.77%) Maximum spatial batch extension ... 12.90, 16.64, 15.72 au Average spatial batch extension ... 0.17, 0.20, 0.19 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000034354 Integrated number of electrons ... 56.000009280 Previous integrated no of electrons ... 55.998622749 Total Energy : -646.33945567 Eh -17587.79073 eV Last Energy change ... 2.5382e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.7931e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 7 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.339455674170 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000027348 -0.000805265 0.000226480 2 C : -0.002568245 0.001239128 -0.000481032 3 S : 0.000132324 0.000445933 0.000332136 4 H : 0.000092429 -0.000195668 -0.000204869 5 N : 0.001705898 -0.000815211 -0.002460620 6 C : -0.000060592 -0.000781717 0.001031946 7 O : 0.000462591 0.000251014 0.000645616 8 H : -0.000511977 -0.000095713 0.000122964 9 H : 0.001122704 0.000938700 -0.000295059 10 H : 0.000176008 -0.000151897 0.000567949 11 H : 0.000408761 -0.000335978 0.000390111 12 H : 0.000108862 0.000278468 -0.000496027 13 H : -0.001041414 0.000028206 0.000620406 Norm of the cartesian gradient ... 0.005158586 RMS gradient ... 0.000826035 MAX gradient ... 0.002568245 ------- TIMINGS ------- Total SCF gradient time ... 3.343 sec One electron gradient .... 0.047 sec ( 1.4%) Prescreening matrices .... 0.052 sec ( 1.6%) RI-J Coulomb gradient .... 0.410 sec ( 12.3%) XC gradient .... 2.289 sec ( 68.5%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.339455674 Eh Current gradient norm .... 0.005158586 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.811661643 Lowest eigenvalues of augmented Hessian: -0.000789689 0.000530500 0.002022416 0.002641641 0.006848217 Length of the computed step .... 0.719669190 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000790 iter: 1 x= -0.001298 g= 841.074439 f(x)= 0.427924 iter: 2 x= -0.001920 g= 284.290569 f(x)= 0.176749 iter: 3 x= -0.002461 g= 116.388581 f(x)= 0.062902 iter: 4 x= -0.002703 g= 65.027647 f(x)= 0.015736 iter: 5 x= -0.002735 g= 51.997416 f(x)= 0.001658 iter: 6 x= -0.002735 g= 50.556966 f(x)= 0.000023 iter: 7 x= -0.002735 g= 50.536715 f(x)= 0.000000 iter: 8 x= -0.002735 g= 50.536711 f(x)= 0.000000 The output lambda is .... -0.002735 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0615521977 RMS(Int)= 0.0424886995 Iter 1: RMS(Cart)= 0.0018917746 RMS(Int)= 0.0013909632 Iter 2: RMS(Cart)= 0.0001051293 RMS(Int)= 0.0000694189 Iter 3: RMS(Cart)= 0.0000061130 RMS(Int)= 0.0000047492 Iter 4: RMS(Cart)= 0.0000003547 RMS(Int)= 0.0000002358 Iter 5: RMS(Cart)= 0.0000000205 RMS(Int)= 0.0000000166 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00042690 0.00000500 NO RMS gradient 0.00055276 0.00010000 NO MAX gradient 0.00217994 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.11399391 0.00400000 NO .................................................... Max(Bonds) 0.0023 Max(Angles) 0.85 Max(Dihed) 6.53 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5327 -0.000565 0.0009 1.5336 2. B(S 2,C 0) 1.8456 -0.000077 -0.0001 1.8455 3. B(H 3,S 2) 1.3609 -0.000252 0.0003 1.3612 4. B(N 4,C 1) 1.3616 0.000565 -0.0023 1.3593 5. B(C 5,N 4) 1.4507 0.000544 -0.0011 1.4496 6. B(O 6,C 1) 1.2321 0.000732 -0.0003 1.2318 7. B(H 7,C 5) 1.0992 -0.000259 0.0002 1.0994 8. B(H 8,C 5) 1.0967 -0.000004 0.0001 1.0968 9. B(H 9,C 5) 1.1017 -0.000147 0.0002 1.1019 10. B(H 10,C 0) 1.0959 0.000206 -0.0000 1.0959 11. B(H 11,C 0) 1.1001 -0.000132 0.0004 1.1005 12. B(H 12,N 4) 1.0204 0.000252 0.0002 1.0206 13. A(C 1,C 0,H 11) 108.21 0.000150 -0.38 107.83 14. A(C 1,C 0,S 2) 117.59 -0.000555 0.85 118.44 15. A(S 2,C 0,H 10) 110.90 0.000500 -0.30 110.60 16. A(C 1,C 0,H 10) 107.61 -0.000319 0.10 107.70 17. A(H 10,C 0,H 11) 107.66 0.000135 -0.47 107.19 18. A(S 2,C 0,H 11) 104.44 0.000153 0.11 104.56 19. A(N 4,C 1,O 6) 124.49 -0.000697 0.18 124.67 20. A(C 0,C 1,N 4) 115.93 0.000941 0.07 116.00 21. A(C 0,C 1,O 6) 119.47 -0.000259 -0.23 119.24 22. A(C 0,S 2,H 3) 96.23 0.000005 -0.02 96.22 23. A(C 5,N 4,H 12) 120.45 0.001085 0.06 120.51 24. A(C 1,N 4,H 12) 116.03 -0.001052 0.30 116.33 25. A(C 1,N 4,C 5) 122.64 -0.000072 0.32 122.96 26. A(N 4,C 5,H 7) 110.30 -0.000960 0.07 110.37 27. A(H 8,C 5,H 9) 108.12 -0.001148 0.24 108.36 28. A(H 7,C 5,H 9) 108.96 0.000333 0.12 109.08 29. A(N 4,C 5,H 9) 111.69 -0.000079 -0.02 111.67 30. A(H 7,C 5,H 8) 109.18 -0.000336 -0.03 109.15 31. A(N 4,C 5,H 8) 108.54 0.002180 -0.43 108.10 32. D(N 4,C 1,C 0,H 11) 88.96 -0.000599 6.53 95.49 33. D(N 4,C 1,C 0,S 2) -28.95 -0.000553 6.15 -22.80 34. D(O 6,C 1,C 0,H 10) 28.61 -0.000256 5.34 33.95 35. D(N 4,C 1,C 0,H 10) -154.98 -0.000530 5.82 -149.15 36. D(O 6,C 1,C 0,H 11) -87.46 -0.000326 6.05 -81.41 37. D(O 6,C 1,C 0,S 2) 154.63 -0.000280 5.67 160.30 38. D(H 3,S 2,C 0,C 1) -67.51 0.000269 -1.66 -69.17 39. D(H 3,S 2,C 0,H 11) 172.58 0.000294 -1.75 170.84 40. D(H 3,S 2,C 0,H 10) 56.89 -0.000183 -1.17 55.71 41. D(H 12,N 4,C 1,O 6) -172.86 0.000009 -2.88 -175.75 42. D(H 12,N 4,C 1,C 0) 10.92 0.000276 -3.36 7.56 43. D(C 5,N 4,C 1,O 6) -3.56 -0.000120 1.98 -1.58 44. D(C 5,N 4,C 1,C 0) -179.78 0.000147 1.50 -178.27 45. D(H 7,C 5,N 4,H 12) -58.37 0.000078 3.84 -54.53 46. D(H 7,C 5,N 4,C 1) 132.79 0.000440 -0.84 131.94 47. D(H 9,C 5,N 4,H 12) 62.96 -0.000215 4.03 66.99 48. D(H 9,C 5,N 4,C 1) -105.88 0.000147 -0.65 -106.54 49. D(H 8,C 5,N 4,H 12) -177.94 -0.000281 4.05 -173.89 50. D(H 8,C 5,N 4,C 1) 13.22 0.000080 -0.63 12.58 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 26 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.074284 -0.237499 0.042699 C 1.422992 0.093374 0.067415 S -1.151410 0.655120 -1.160983 H -1.069047 1.872593 -0.557796 N 1.932570 0.634887 -1.070463 C 3.333847 0.973220 -1.223425 O 2.086132 -0.192985 1.065235 H 3.720663 0.581157 -2.174895 H 3.887450 0.516532 -0.394016 H 3.495437 2.062730 -1.190419 H -0.457642 -0.121814 1.062828 H -0.180064 -1.299420 -0.226118 H 1.257255 0.885404 -1.793464 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.140375544675789 -0.448808186473203 0.080690282536083 1 C 6.0000 0 12.011 2.689065061018469 0.176452065889992 0.127395027009772 2 S 16.0000 0 32.060 -2.175850043168966 1.237998253906183 -2.193940202230431 3 H 1.0000 0 1.008 -2.020205902774617 3.538687388715303 -1.054082320609763 4 N 7.0000 0 14.007 3.652028091038726 1.199763285453314 -2.022881176777836 5 C 6.0000 0 12.011 6.300057653307817 1.839119858978176 -2.311937290893859 6 O 8.0000 0 15.999 3.942218598944807 -0.364689413637913 2.013002517270585 7 H 1.0000 0 1.008 7.031034326901700 1.098227940027055 -4.109956141329950 8 H 1.0000 0 1.008 7.346216267669996 0.976103308729175 -0.744581839462416 9 H 1.0000 0 1.008 6.605417714531914 3.897994882244282 -2.249565179364201 10 H 1.0000 0 1.008 -0.864817872260685 -0.230194351987204 2.008454624971900 11 H 1.0000 0 1.008 -0.340271091148982 -2.455548223903037 -0.427300804502497 12 H 1.0000 0 1.008 2.375868309904683 1.673171068074254 -3.389154876578165 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.533598 0.000 0.000 S 1 2 0 1.845487 118.424 0.000 H 3 1 2 1.361197 96.216 290.818 N 2 1 3 1.359290 116.006 337.187 C 5 2 1 1.449636 122.935 181.606 O 2 1 3 1.231829 119.241 160.297 H 6 5 2 1.099380 110.377 131.859 H 6 5 2 1.096795 108.116 12.512 H 6 5 2 1.101922 111.676 253.388 H 1 2 3 1.095906 107.683 233.663 H 1 2 3 1.100513 107.816 118.299 H 5 2 1 1.020558 116.280 7.674 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.898080 0.000 0.000 S 1 2 0 3.487466 118.424 0.000 H 3 1 2 2.572289 96.216 290.818 N 2 1 3 2.568687 116.006 337.187 C 5 2 1 2.739414 122.935 181.606 O 2 1 3 2.327819 119.241 160.297 H 6 5 2 2.077527 110.377 131.859 H 6 5 2 2.072643 108.116 12.512 H 6 5 2 2.082331 111.676 253.388 H 1 2 3 2.070962 107.683 233.663 H 1 2 3 2.079668 107.816 118.299 H 5 2 1 1.928575 116.280 7.674 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.382e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.030 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14849 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14849 Total number of batches ... 240 Average number of points per batch ... 61 Average number of grid points per atom ... 1142 Average number of shells per batch ... 66.39 (79.98%) Average number of basis functions per batch ... 133.68 (84.07%) Average number of large shells per batch ... 56.35 (84.89%) Average number of large basis fcns per batch ... 113.77 (85.11%) Maximum spatial batch extension ... 2.44, 3.37, 2.86 au Average spatial batch extension ... 0.19, 0.21, 0.19 au Time for grid setup = 0.108 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3348503668 0.000000000000 0.00390339 0.00010346 0.0330490 0.7000 1 -646.3361685030 -0.001318136230 0.00374078 0.00010105 0.0254595 0.7000 ***Turning on DIIS*** 2 -646.3371855497 -0.001017046656 0.00943091 0.00026587 0.0184543 0.0000 3 -646.3395757490 -0.002390199366 0.00044577 0.00001958 0.0015717 0.0000 4 -646.3395832986 -0.000007549555 0.00065025 0.00001560 0.0004572 0.0000 5 -646.3395841040 -0.000000805392 0.00034311 0.00000683 0.0004056 0.0000 6 -646.3395845328 -0.000000428867 0.00013449 0.00000314 0.0002873 0.0000 7 -646.3395846861 -0.000000153240 0.00002916 0.00000122 0.0001359 0.0000 8 -646.3395847411 -0.000000055061 0.00001665 0.00000035 0.0000279 0.0000 9 -646.3395847481 -0.000000006921 0.00001191 0.00000022 0.0000139 0.0000 10 -646.3395847505 -0.000000002464 0.00000308 0.00000006 0.0000032 0.0000 11 -646.3395847458 0.000000004698 0.00000046 0.00000001 0.0000011 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57492 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57492 Total number of batches ... 905 Average number of points per batch ... 63 Average number of grid points per atom ... 4422 Average number of shells per batch ... 64.25 (77.41%) Average number of basis functions per batch ... 129.45 (81.42%) Average number of large shells per batch ... 53.61 (83.43%) Average number of large basis fcns per batch ... 108.13 (83.53%) Maximum spatial batch extension ... 13.38, 16.64, 15.72 au Average spatial batch extension ... 0.20, 0.21, 0.20 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000158236 Integrated number of electrons ... 56.000019756 Previous integrated no of electrons ... 55.998272226 Total Energy : -646.33974298 Eh -17587.79855 eV Last Energy change ... -5.0420e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5886e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 7 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.339742982233 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000300815 0.000177882 -0.000062342 2 C : -0.001383759 0.000920280 -0.000164354 3 S : -0.000481406 -0.000026162 0.000166841 4 H : 0.000269880 -0.000077103 -0.000145015 5 N : 0.001745003 -0.000690836 -0.000587748 6 C : -0.000267749 -0.000364577 0.000031681 7 O : 0.000213375 0.000147288 0.000327248 8 H : -0.000345950 -0.000233193 0.000062753 9 H : 0.000455631 0.000334522 -0.000186871 10 H : -0.000004647 0.000121082 0.000538372 11 H : 0.000252492 -0.000370158 0.000059337 12 H : -0.000010340 -0.000029711 -0.000340831 13 H : -0.000743344 0.000090687 0.000300929 Norm of the cartesian gradient ... 0.003054868 RMS gradient ... 0.000489170 MAX gradient ... 0.001745003 ------- TIMINGS ------- Total SCF gradient time ... 3.285 sec One electron gradient .... 0.047 sec ( 1.4%) Prescreening matrices .... 0.051 sec ( 1.6%) RI-J Coulomb gradient .... 0.416 sec ( 12.7%) XC gradient .... 2.298 sec ( 69.9%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.339742982 Eh Current gradient norm .... 0.003054868 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.831059363 Lowest eigenvalues of augmented Hessian: -0.000499676 0.000726743 0.001958592 0.002636429 0.007016483 Length of the computed step .... 0.669246686 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000500 iter: 1 x= -0.000886 g= 926.192399 f(x)= 0.357891 iter: 2 x= -0.001316 g= 329.774202 f(x)= 0.141675 iter: 3 x= -0.001640 g= 144.939294 f(x)= 0.047033 iter: 4 x= -0.001754 g= 88.798492 f(x)= 0.010120 iter: 5 x= -0.001764 g= 76.185397 f(x)= 0.000744 iter: 6 x= -0.001764 g= 75.221386 f(x)= 0.000005 iter: 7 x= -0.001764 g= 75.215244 f(x)= 0.000000 iter: 8 x= -0.001764 g= 75.215244 f(x)= 0.000000 The output lambda is .... -0.001764 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0424264069 Transforming coordinates: Iter 0: RMS(Cart)= 0.0449098689 RMS(Int)= 0.0424273083 Iter 1: RMS(Cart)= 0.0015795317 RMS(Int)= 0.0008320870 Iter 2: RMS(Cart)= 0.0000780962 RMS(Int)= 0.0000566518 Iter 3: RMS(Cart)= 0.0000054270 RMS(Int)= 0.0000022992 Iter 4: RMS(Cart)= 0.0000003194 RMS(Int)= 0.0000001867 Iter 5: RMS(Cart)= 0.0000000203 RMS(Int)= 0.0000000083 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00028731 0.00000500 NO RMS gradient 0.00031619 0.00010000 NO MAX gradient 0.00092723 0.00030000 NO RMS step 0.04242641 0.00200000 NO MAX step 0.09373003 0.00400000 NO .................................................... Max(Bonds) 0.0012 Max(Angles) 0.40 Max(Dihed) 5.37 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5336 -0.000250 0.0007 1.5343 2. B(S 2,C 0) 1.8455 0.000063 -0.0008 1.8446 3. B(H 3,S 2) 1.3612 -0.000109 0.0003 1.3615 4. B(N 4,C 1) 1.3593 -0.000122 -0.0012 1.3581 5. B(C 5,N 4) 1.4496 -0.000238 -0.0006 1.4490 6. B(O 6,C 1) 1.2318 0.000345 -0.0008 1.2310 7. B(H 7,C 5) 1.0994 -0.000090 0.0007 1.1001 8. B(H 8,C 5) 1.0968 -0.000047 0.0001 1.0969 9. B(H 9,C 5) 1.1019 0.000129 -0.0004 1.1015 10. B(H 10,C 0) 1.0959 -0.000071 0.0002 1.0961 11. B(H 11,C 0) 1.1005 0.000109 0.0002 1.1007 12. B(H 12,N 4) 1.0206 0.000300 -0.0007 1.0199 13. A(C 1,C 0,H 11) 107.82 0.000008 -0.29 107.53 14. A(C 1,C 0,S 2) 118.42 0.000500 0.31 118.73 15. A(S 2,C 0,H 10) 110.60 0.000101 -0.26 110.34 16. A(C 1,C 0,H 10) 107.68 -0.000419 0.05 107.74 17. A(H 10,C 0,H 11) 107.19 0.000041 -0.35 106.84 18. A(S 2,C 0,H 11) 104.55 -0.000252 0.40 104.96 19. A(N 4,C 1,O 6) 124.67 -0.000292 0.20 124.87 20. A(C 0,C 1,N 4) 116.01 0.000384 0.11 116.12 21. A(C 0,C 1,O 6) 119.24 -0.000104 -0.28 118.96 22. A(C 0,S 2,H 3) 96.22 -0.000228 -0.04 96.18 23. A(C 5,N 4,H 12) 120.50 0.000421 0.05 120.56 24. A(C 1,N 4,H 12) 116.28 -0.000927 -0.04 116.24 25. A(C 1,N 4,C 5) 122.94 0.000494 -0.29 122.64 26. A(N 4,C 5,H 7) 110.38 -0.000616 0.37 110.74 27. A(H 8,C 5,H 9) 108.36 -0.000470 0.32 108.68 28. A(H 7,C 5,H 9) 109.08 0.000460 -0.13 108.95 29. A(N 4,C 5,H 9) 111.68 -0.000156 -0.16 111.52 30. A(H 7,C 5,H 8) 109.17 -0.000117 -0.05 109.12 31. A(N 4,C 5,H 8) 108.12 0.000900 -0.24 107.87 32. D(N 4,C 1,C 0,H 11) 95.49 -0.000261 5.37 100.86 33. D(N 4,C 1,C 0,S 2) -22.81 -0.000265 4.84 -17.97 34. D(O 6,C 1,C 0,H 10) 33.96 -0.000204 4.00 37.96 35. D(N 4,C 1,C 0,H 10) -149.15 -0.000422 4.89 -144.26 36. D(O 6,C 1,C 0,H 11) -81.40 -0.000043 4.49 -76.92 37. D(O 6,C 1,C 0,S 2) 160.30 -0.000047 3.96 164.25 38. D(H 3,S 2,C 0,C 1) -69.18 0.000310 -4.76 -73.94 39. D(H 3,S 2,C 0,H 11) 170.82 0.000189 -4.90 165.92 40. D(H 3,S 2,C 0,H 10) 55.74 0.000230 -4.48 51.26 41. D(H 12,N 4,C 1,O 6) -175.62 0.000129 -2.04 -177.67 42. D(H 12,N 4,C 1,C 0) 7.67 0.000352 -3.01 4.66 43. D(C 5,N 4,C 1,O 6) -1.69 0.000019 0.27 -1.43 44. D(C 5,N 4,C 1,C 0) -178.39 0.000242 -0.70 -179.10 45. D(H 7,C 5,N 4,H 12) -54.46 -0.000008 -2.32 -56.78 46. D(H 7,C 5,N 4,C 1) 131.86 0.000184 -4.86 127.00 47. D(H 9,C 5,N 4,H 12) 67.07 0.000044 -2.35 64.72 48. D(H 9,C 5,N 4,C 1) -106.61 0.000236 -4.89 -111.50 49. D(H 8,C 5,N 4,H 12) -173.80 -0.000055 -2.21 -176.01 50. D(H 8,C 5,N 4,C 1) 12.51 0.000138 -4.74 7.77 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 27 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.071616 -0.228807 0.042164 C 1.433862 0.067204 0.051290 S -1.140673 0.646598 -1.179915 H -1.118604 1.855628 -0.554250 N 1.934198 0.656123 -1.065466 C 3.337881 0.980905 -1.219676 O 2.102465 -0.273160 1.027262 H 3.734690 0.558491 -2.154738 H 3.879083 0.544690 -0.371188 H 3.502728 2.070023 -1.220935 H -0.449517 -0.073286 1.059219 H -0.198015 -1.298391 -0.184788 H 1.257418 0.917282 -1.782377 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.135334772776068 -0.432382336517329 0.079678379433372 1 C 6.0000 0 12.011 2.709606385379638 0.126997415421267 0.096923323626946 2 S 16.0000 0 32.060 -2.155559165288143 1.221893852503204 -2.229716810052083 3 H 1.0000 0 1.008 -2.113855558136508 3.506629556216285 -1.047381173311004 4 N 7.0000 0 14.007 3.655103986321822 1.239891904203013 -2.013439224107585 5 C 6.0000 0 12.011 6.307681500679649 1.853641765976642 -2.304853092566767 6 O 8.0000 0 15.999 3.973083974268644 -0.516196965885135 1.941242992589446 7 H 1.0000 0 1.008 7.057541045781894 1.055394567379804 -4.071864163281369 8 H 1.0000 0 1.008 7.330403798124824 1.029315849654361 -0.701444580732644 9 H 1.0000 0 1.008 6.619196831286464 3.911775880374738 -2.307232142914410 10 H 1.0000 0 1.008 -0.849463103481217 -0.138491294869087 2.001633673770965 11 H 1.0000 0 1.008 -0.374194829872103 -2.453603926322542 -0.349199456807976 12 H 1.0000 0 1.008 2.376175477000174 1.733411607881156 -3.368205105607671 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.534330 0.000 0.000 S 1 2 0 1.844639 118.753 0.000 H 3 1 2 1.361506 96.176 286.100 N 2 1 3 1.358052 116.121 342.051 C 5 2 1 1.448997 122.794 180.953 O 2 1 3 1.231016 118.966 164.259 H 6 5 2 1.100105 110.721 127.048 H 6 5 2 1.096865 107.849 7.779 H 6 5 2 1.101523 111.513 248.532 H 1 2 3 1.096082 107.782 233.677 H 1 2 3 1.100679 107.540 118.820 H 5 2 1 1.019900 116.397 4.638 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.899464 0.000 0.000 S 1 2 0 3.485863 118.753 0.000 H 3 1 2 2.572873 96.176 286.100 N 2 1 3 2.566346 116.121 342.051 C 5 2 1 2.738207 122.794 180.953 O 2 1 3 2.326282 118.966 164.259 H 6 5 2 2.078898 110.721 127.048 H 6 5 2 2.072774 107.849 7.779 H 6 5 2 2.081577 111.513 248.532 H 1 2 3 2.071295 107.782 233.677 H 1 2 3 2.079982 107.540 118.820 H 5 2 1 1.927332 116.397 4.638 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.347e-04 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14839 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14839 Total number of batches ... 240 Average number of points per batch ... 61 Average number of grid points per atom ... 1141 Average number of shells per batch ... 66.58 (80.22%) Average number of basis functions per batch ... 134.13 (84.36%) Average number of large shells per batch ... 56.77 (85.27%) Average number of large basis fcns per batch ... 114.65 (85.47%) Maximum spatial batch extension ... 2.94, 4.84, 3.23 au Average spatial batch extension ... 0.20, 0.22, 0.20 au Time for grid setup = 0.102 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3363658451 0.000000000000 0.00253484 0.00008572 0.0309843 0.7000 1 -646.3373049501 -0.000939104996 0.00238829 0.00008480 0.0238785 0.7000 ***Turning on DIIS*** 2 -646.3380336913 -0.000728741117 0.00625806 0.00022717 0.0173152 0.0000 3 -646.3397481814 -0.001714490178 0.00082989 0.00002251 0.0014434 0.0000 4 -646.3397548375 -0.000006656088 0.00047454 0.00001499 0.0003931 0.0000 5 -646.3397559073 -0.000001069757 0.00025558 0.00000516 0.0002746 0.0000 6 -646.3397559492 -0.000000041877 0.00013075 0.00000309 0.0002912 0.0000 7 -646.3397561453 -0.000000196187 0.00002101 0.00000083 0.0000895 0.0000 8 -646.3397561708 -0.000000025412 0.00001329 0.00000042 0.0000291 0.0000 9 -646.3397561757 -0.000000004958 0.00000578 0.00000020 0.0000098 0.0000 10 -646.3397561738 0.000000001941 0.00000263 0.00000005 0.0000028 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57511 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57511 Total number of batches ... 906 Average number of points per batch ... 63 Average number of grid points per atom ... 4424 Average number of shells per batch ... 64.03 (77.15%) Average number of basis functions per batch ... 129.08 (81.18%) Average number of large shells per batch ... 53.70 (83.87%) Average number of large basis fcns per batch ... 108.28 (83.89%) Maximum spatial batch extension ... 13.33, 16.64, 15.37 au Average spatial batch extension ... 0.20, 0.21, 0.20 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000134904 Integrated number of electrons ... 56.000018102 Previous integrated no of electrons ... 55.997999596 Total Energy : -646.33989108 Eh -17587.80258 eV Last Energy change ... 1.5307e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.2663e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 9 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.339891075971 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000092696 0.001276605 -0.000065025 2 C : 0.000621881 0.000005892 -0.000075669 3 S : -0.000047514 -0.000295730 -0.000005808 4 H : 0.000039418 0.000017630 0.000278740 5 N : 0.000840932 -0.000254668 -0.000653874 6 C : -0.000600192 -0.000157695 0.000630004 7 O : -0.000732802 0.000321875 -0.000573266 8 H : -0.000197976 -0.000157803 -0.000069974 9 H : 0.000186992 0.000142861 -0.000156868 10 H : 0.000002260 0.000142496 0.000280786 11 H : -0.000010214 -0.000329124 0.000006113 12 H : 0.000054935 -0.000280880 -0.000051549 13 H : -0.000250415 -0.000431460 0.000456390 Norm of the cartesian gradient ... 0.002460381 RMS gradient ... 0.000393976 MAX gradient ... 0.001276605 ------- TIMINGS ------- Total SCF gradient time ... 3.352 sec One electron gradient .... 0.046 sec ( 1.4%) Prescreening matrices .... 0.052 sec ( 1.5%) RI-J Coulomb gradient .... 0.411 sec ( 12.3%) XC gradient .... 2.231 sec ( 66.6%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.339891076 Eh Current gradient norm .... 0.002460381 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.966240088 Lowest eigenvalues of augmented Hessian: -0.000122257 0.000842818 0.001549437 0.003039752 0.007168463 Length of the computed step .... 0.266645264 The final length of the internal step .... 0.266645264 Converting the step to cartesian space: Initial RMS(Int)= 0.0377093349 Transforming coordinates: Iter 0: RMS(Cart)= 0.0400449778 RMS(Int)= 0.8826817590 Iter 1: RMS(Cart)= 0.0011369464 RMS(Int)= 0.0007408485 Iter 2: RMS(Cart)= 0.0000628636 RMS(Int)= 0.0000596125 Iter 3: RMS(Cart)= 0.0000036810 RMS(Int)= 0.0000023370 Iter 4: RMS(Cart)= 0.0000002153 RMS(Int)= 0.0000001925 Iter 5: RMS(Cart)= 0.0000000132 RMS(Int)= 0.0000000081 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00014809 0.00000500 NO RMS gradient 0.00031018 0.00010000 NO MAX gradient 0.00094174 0.00030000 NO RMS step 0.03770933 0.00200000 NO MAX step 0.08999608 0.00400000 NO .................................................... Max(Bonds) 0.0012 Max(Angles) 0.37 Max(Dihed) 5.16 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5343 -0.000204 0.0000 1.5344 2. B(S 2,C 0) 1.8446 -0.000304 0.0002 1.8448 3. B(H 3,S 2) 1.3615 0.000147 -0.0004 1.3611 4. B(N 4,C 1) 1.3581 -0.000723 -0.0002 1.3579 5. B(C 5,N 4) 1.4490 -0.000669 0.0012 1.4502 6. B(O 6,C 1) 1.2310 -0.000942 0.0006 1.2316 7. B(H 7,C 5) 1.1001 0.000051 0.0002 1.1003 8. B(H 8,C 5) 1.0969 -0.000084 0.0002 1.0970 9. B(H 9,C 5) 1.1015 0.000137 -0.0008 1.1007 10. B(H 10,C 0) 1.0961 -0.000036 0.0004 1.0965 11. B(H 11,C 0) 1.1007 0.000274 -0.0005 1.1002 12. B(H 12,N 4) 1.0199 -0.000266 0.0003 1.0202 13. A(C 1,C 0,H 11) 107.54 -0.000310 -0.09 107.45 14. A(C 1,C 0,S 2) 118.75 0.000529 0.25 119.00 15. A(S 2,C 0,H 10) 110.34 -0.000190 -0.25 110.09 16. A(C 1,C 0,H 10) 107.78 -0.000016 -0.01 107.77 17. A(H 10,C 0,H 11) 106.83 -0.000081 -0.23 106.60 18. A(S 2,C 0,H 11) 104.95 0.000007 0.30 105.25 19. A(N 4,C 1,O 6) 124.87 0.000145 -0.03 124.84 20. A(C 0,C 1,N 4) 116.12 0.000245 0.21 116.33 21. A(C 0,C 1,O 6) 118.97 -0.000388 -0.17 118.80 22. A(C 0,S 2,H 3) 96.18 -0.000551 0.08 96.26 23. A(C 5,N 4,H 12) 120.71 0.000639 0.17 120.87 24. A(C 1,N 4,H 12) 116.40 -0.000516 0.37 116.76 25. A(C 1,N 4,C 5) 122.79 -0.000129 0.17 122.96 26. A(N 4,C 5,H 7) 110.72 -0.000401 0.23 110.96 27. A(H 8,C 5,H 9) 108.68 -0.000208 0.18 108.86 28. A(H 7,C 5,H 9) 108.95 0.000263 -0.05 108.90 29. A(N 4,C 5,H 9) 111.51 -0.000058 -0.20 111.31 30. A(H 7,C 5,H 8) 109.08 -0.000029 -0.13 108.95 31. A(N 4,C 5,H 8) 107.85 0.000433 -0.08 107.77 32. D(N 4,C 1,C 0,H 11) 100.87 -0.000037 5.16 106.03 33. D(N 4,C 1,C 0,S 2) -17.95 -0.000149 4.70 -13.25 34. D(O 6,C 1,C 0,H 10) 37.94 -0.000349 4.40 42.33 35. D(N 4,C 1,C 0,H 10) -144.27 -0.000294 4.82 -139.45 36. D(O 6,C 1,C 0,H 11) -76.92 -0.000092 4.73 -72.19 37. D(O 6,C 1,C 0,S 2) 164.26 -0.000204 4.27 168.53 38. D(H 3,S 2,C 0,C 1) -73.90 -0.000194 -0.84 -74.74 39. D(H 3,S 2,C 0,H 11) 165.95 -0.000128 -1.10 164.85 40. D(H 3,S 2,C 0,H 10) 51.19 0.000051 -0.91 50.28 41. D(H 12,N 4,C 1,O 6) -177.72 -0.000101 -2.79 -180.50 42. D(H 12,N 4,C 1,C 0) 4.64 -0.000146 -3.21 1.42 43. D(C 5,N 4,C 1,O 6) -1.40 -0.000186 1.96 0.55 44. D(C 5,N 4,C 1,C 0) -179.05 -0.000231 1.53 -177.52 45. D(H 7,C 5,N 4,H 12) -56.79 -0.000004 -0.27 -57.06 46. D(H 7,C 5,N 4,C 1) 127.05 0.000127 -4.94 122.11 47. D(H 9,C 5,N 4,H 12) 64.69 0.000013 -0.31 64.38 48. D(H 9,C 5,N 4,C 1) -111.47 0.000145 -4.98 -116.45 49. D(H 8,C 5,N 4,H 12) -176.06 -0.000002 -0.25 -176.31 50. D(H 8,C 5,N 4,C 1) 7.78 0.000129 -4.93 2.85 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 28 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.071118 -0.228645 0.046068 C 1.437220 0.052812 0.043937 S -1.141495 0.622754 -1.191947 H -1.124847 1.842673 -0.588421 N 1.928019 0.697831 -1.045508 C 3.338435 0.988681 -1.216053 O 2.115766 -0.341855 0.992962 H 3.723225 0.541074 -2.144616 H 3.875193 0.556249 -0.362600 H 3.523150 2.073493 -1.239983 H -0.444988 -0.041372 1.059696 H -0.206228 -1.303569 -0.145297 H 1.251569 0.963174 -1.761639 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.134393331443495 -0.432076195171046 0.087056601788186 1 C 6.0000 0 12.011 2.715951640369398 0.099801110208525 0.083028861590329 2 S 16.0000 0 32.060 -2.157113268851798 1.176834318336087 -2.252453148374025 3 H 1.0000 0 1.008 -2.125652628686858 3.482148008054602 -1.111953787686305 4 N 7.0000 0 14.007 3.643428331774583 1.318708851006593 -1.975723817055898 5 C 6.0000 0 12.011 6.308727916697211 1.868336494711746 -2.298006262179063 6 O 8.0000 0 15.999 3.998218358014239 -0.646012745274797 1.876426966332378 7 H 1.0000 0 1.008 7.035875955653086 1.022481880472099 -4.052737706700019 8 H 1.0000 0 1.008 7.323052625198983 1.051157793120017 -0.685214034805469 9 H 1.0000 0 1.008 6.657788374744267 3.918333366923725 -2.343227756748946 10 H 1.0000 0 1.008 -0.840905639582762 -0.078181994239333 2.002534431294565 11 H 1.0000 0 1.008 -0.389715080963494 -2.463388527040626 -0.274571798884205 12 H 1.0000 0 1.008 2.365122316365712 1.820135514908787 -3.329015928532307 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.534374 0.000 0.000 S 1 2 0 1.844795 118.998 0.000 H 3 1 2 1.361148 96.256 285.247 N 2 1 3 1.357874 116.331 346.733 C 5 2 1 1.450156 122.763 182.398 O 2 1 3 1.231599 118.799 168.525 H 6 5 2 1.100294 110.965 122.044 H 6 5 2 1.097036 107.777 2.807 H 6 5 2 1.100685 111.312 243.498 H 1 2 3 1.096490 107.767 233.825 H 1 2 3 1.100153 107.440 119.291 H 5 2 1 1.020214 116.556 1.494 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.899548 0.000 0.000 S 1 2 0 3.486158 118.998 0.000 H 3 1 2 2.572197 96.256 285.247 N 2 1 3 2.566011 116.331 346.733 C 5 2 1 2.740397 122.763 182.398 O 2 1 3 2.327385 118.799 168.525 H 6 5 2 2.079254 110.965 122.044 H 6 5 2 2.073098 107.777 2.807 H 6 5 2 2.079994 111.312 243.498 H 1 2 3 2.072066 107.767 233.825 H 1 2 3 2.078989 107.440 119.291 H 5 2 1 1.927925 116.556 1.494 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.349e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.007 sec Total time needed ... 0.030 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14843 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14843 Total number of batches ... 239 Average number of points per batch ... 62 Average number of grid points per atom ... 1142 Average number of shells per batch ... 66.65 (80.30%) Average number of basis functions per batch ... 134.06 (84.32%) Average number of large shells per batch ... 56.48 (84.75%) Average number of large basis fcns per batch ... 114.35 (85.30%) Maximum spatial batch extension ... 2.35, 4.51, 3.69 au Average spatial batch extension ... 0.19, 0.21, 0.20 au Time for grid setup = 0.100 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3362537530 0.000000000000 0.00188771 0.00007744 0.0341217 0.7000 1 -646.3372216393 -0.000967886292 0.00186579 0.00007590 0.0262955 0.7000 ***Turning on DIIS*** 2 -646.3379691758 -0.000747536525 0.00482232 0.00020091 0.0190652 0.0000 3 -646.3397262037 -0.001757027843 0.00040265 0.00001553 0.0015033 0.0000 4 -646.3397320524 -0.000005848727 0.00034933 0.00001145 0.0004324 0.0000 5 -646.3397328990 -0.000000846609 0.00015759 0.00000404 0.0002565 0.0000 6 -646.3397329712 -0.000000072160 0.00010770 0.00000255 0.0002017 0.0000 7 -646.3397330910 -0.000000119852 0.00003888 0.00000101 0.0001237 0.0000 8 -646.3397331228 -0.000000031814 0.00000975 0.00000026 0.0000301 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57517 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57517 Total number of batches ... 905 Average number of points per batch ... 63 Average number of grid points per atom ... 4424 Average number of shells per batch ... 64.05 (77.17%) Average number of basis functions per batch ... 129.30 (81.32%) Average number of large shells per batch ... 53.66 (83.78%) Average number of large basis fcns per batch ... 108.27 (83.73%) Maximum spatial batch extension ... 14.89, 15.79, 15.33 au Average spatial batch extension ... 0.20, 0.21, 0.21 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000223196 Integrated number of electrons ... 56.000002230 Previous integrated no of electrons ... 55.997683908 Total Energy : -646.33995632 Eh -17587.80436 eV Last Energy change ... 4.0757e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2313e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 6 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.339956318352 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000144595 0.000639709 -0.000586202 2 C : 0.000039353 0.000604391 -0.000181206 3 S : -0.000183852 -0.000166339 0.000217818 4 H : 0.000126663 -0.000053632 0.000072923 5 N : 0.000230273 0.000147169 -0.000107313 6 C : -0.000023969 -0.000126557 0.000273647 7 O : -0.000162029 -0.000184738 -0.000230696 8 H : -0.000057247 -0.000031720 0.000061849 9 H : 0.000250372 0.000044721 -0.000118313 10 H : -0.000057427 -0.000059768 0.000173331 11 H : -0.000103146 -0.000234280 0.000017291 12 H : -0.000008905 -0.000229358 0.000317620 13 H : -0.000194680 -0.000349599 0.000089251 Norm of the cartesian gradient ... 0.001452258 RMS gradient ... 0.000232547 MAX gradient ... 0.000639709 ------- TIMINGS ------- Total SCF gradient time ... 3.299 sec One electron gradient .... 0.047 sec ( 1.4%) Prescreening matrices .... 0.052 sec ( 1.6%) RI-J Coulomb gradient .... 0.412 sec ( 12.5%) XC gradient .... 2.220 sec ( 67.3%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.339956318 Eh Current gradient norm .... 0.001452258 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.993412917 Lowest eigenvalues of augmented Hessian: -0.000026148 0.000715708 0.001806878 0.003356338 0.007314522 Length of the computed step .... 0.115349420 The final length of the internal step .... 0.115349420 Converting the step to cartesian space: Initial RMS(Int)= 0.0163128714 Transforming coordinates: Iter 0: RMS(Cart)= 0.0198334345 RMS(Int)= 0.8874455815 Iter 1: RMS(Cart)= 0.0002845014 RMS(Int)= 0.0002442092 Iter 2: RMS(Cart)= 0.0000083500 RMS(Int)= 0.0000061075 Iter 3: RMS(Cart)= 0.0000002436 RMS(Int)= 0.0000002086 Iter 4: RMS(Cart)= 0.0000000072 RMS(Int)= 0.0000000052 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00006524 0.00000500 NO RMS gradient 0.00021735 0.00010000 NO MAX gradient 0.00061351 0.00030000 NO RMS step 0.01631287 0.00200000 NO MAX step 0.04908470 0.00400000 NO .................................................... Max(Bonds) 0.0004 Max(Angles) 0.21 Max(Dihed) 2.81 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5344 0.000033 -0.0000 1.5344 2. B(S 2,C 0) 1.8448 -0.000260 0.0004 1.8452 3. B(H 3,S 2) 1.3611 -0.000017 -0.0000 1.3611 4. B(N 4,C 1) 1.3579 -0.000427 0.0004 1.3583 5. B(C 5,N 4) 1.4502 0.000028 -0.0000 1.4501 6. B(O 6,C 1) 1.2316 -0.000208 -0.0001 1.2315 7. B(H 7,C 5) 1.1003 -0.000059 0.0003 1.1006 8. B(H 8,C 5) 1.0970 0.000014 0.0000 1.0970 9. B(H 9,C 5) 1.1007 -0.000073 -0.0000 1.1007 10. B(H 10,C 0) 1.0965 0.000012 -0.0000 1.0964 11. B(H 11,C 0) 1.1002 0.000169 -0.0003 1.0999 12. B(H 12,N 4) 1.0202 -0.000025 -0.0000 1.0202 13. A(C 1,C 0,H 11) 107.44 -0.000163 0.05 107.49 14. A(C 1,C 0,S 2) 119.00 0.000575 -0.21 118.79 15. A(S 2,C 0,H 10) 110.10 -0.000235 0.01 110.11 16. A(C 1,C 0,H 10) 107.77 -0.000089 -0.01 107.75 17. A(H 10,C 0,H 11) 106.61 -0.000197 0.10 106.71 18. A(S 2,C 0,H 11) 105.24 0.000036 0.05 105.29 19. A(N 4,C 1,O 6) 124.84 -0.000191 0.03 124.87 20. A(C 0,C 1,N 4) 116.33 0.000614 -0.06 116.28 21. A(C 0,C 1,O 6) 118.80 -0.000426 0.03 118.83 22. A(C 0,S 2,H 3) 96.26 -0.000368 0.05 96.30 23. A(C 5,N 4,H 12) 120.67 0.000434 -0.10 120.58 24. A(C 1,N 4,H 12) 116.56 -0.000202 -0.06 116.49 25. A(C 1,N 4,C 5) 122.76 -0.000232 -0.10 122.67 26. A(N 4,C 5,H 7) 110.96 -0.000109 0.13 111.09 27. A(H 8,C 5,H 9) 108.86 -0.000148 0.11 108.97 28. A(H 7,C 5,H 9) 108.90 0.000124 -0.08 108.82 29. A(N 4,C 5,H 9) 111.31 -0.000142 -0.05 111.26 30. A(H 7,C 5,H 8) 108.97 -0.000148 -0.01 108.96 31. A(N 4,C 5,H 8) 107.78 0.000419 -0.05 107.72 32. D(N 4,C 1,C 0,H 11) 106.02 0.000159 0.36 106.38 33. D(N 4,C 1,C 0,S 2) -13.27 -0.000143 0.37 -12.90 34. D(O 6,C 1,C 0,H 10) 42.35 -0.000079 0.33 42.68 35. D(N 4,C 1,C 0,H 10) -139.44 -0.000195 0.52 -138.92 36. D(O 6,C 1,C 0,H 11) -72.18 0.000275 0.16 -72.02 37. D(O 6,C 1,C 0,S 2) 168.53 -0.000027 0.17 168.70 38. D(H 3,S 2,C 0,C 1) -74.75 0.000061 -1.08 -75.84 39. D(H 3,S 2,C 0,H 11) 164.83 -0.000123 -1.08 163.75 40. D(H 3,S 2,C 0,H 10) 50.30 0.000197 -1.18 49.12 41. D(H 12,N 4,C 1,O 6) 179.58 -0.000162 0.55 180.13 42. D(H 12,N 4,C 1,C 0) 1.49 -0.000035 0.33 1.82 43. D(C 5,N 4,C 1,O 6) 0.48 -0.000131 -0.01 0.47 44. D(C 5,N 4,C 1,C 0) -177.60 -0.000004 -0.24 -177.84 45. D(H 7,C 5,N 4,H 12) -57.02 0.000083 -2.77 -59.78 46. D(H 7,C 5,N 4,C 1) 122.04 0.000044 -2.27 119.77 47. D(H 9,C 5,N 4,H 12) 64.44 0.000068 -2.81 61.63 48. D(H 9,C 5,N 4,C 1) -116.50 0.000030 -2.32 -118.82 49. D(H 8,C 5,N 4,H 12) -176.25 0.000067 -2.74 -178.99 50. D(H 8,C 5,N 4,C 1) 2.81 0.000029 -2.25 0.56 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 29 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.070593 -0.230738 0.043621 C 1.438789 0.045019 0.040266 S -1.134478 0.630781 -1.193565 H -1.132527 1.842806 -0.574150 N 1.928316 0.698139 -1.045438 C 3.338619 0.989468 -1.215843 O 2.117985 -0.357117 0.985540 H 3.733337 0.515989 -2.127622 H 3.870463 0.585030 -0.345748 H 3.518129 2.073905 -1.272696 H -0.443047 -0.042176 1.057486 H -0.211184 -1.304207 -0.150315 H 1.250091 0.976401 -1.754938 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.133400845503335 -0.436030980100362 0.082432167312976 1 C 6.0000 0 12.011 2.718916613096366 0.085074206545297 0.076092077546652 2 S 16.0000 0 32.060 -2.143853482931930 1.192003472612560 -2.255510102704669 3 H 1.0000 0 1.008 -2.140165694449172 3.482398705257418 -1.084986921066829 4 N 7.0000 0 14.007 3.643989924888758 1.319291472015653 -1.975591481375213 5 C 6.0000 0 12.011 6.309074831407172 1.869823273413030 -2.297611020205965 6 O 8.0000 0 15.999 4.002412312943749 -0.674853781556398 1.862401555576367 7 H 1.0000 0 1.008 7.054983852730859 0.975078009260802 -4.020622135616248 8 H 1.0000 0 1.008 7.314115597631122 1.105546262669825 -0.653369156572491 9 H 1.0000 0 1.008 6.648300122310218 3.919112504200589 -2.405046559495137 10 H 1.0000 0 1.008 -0.837236995148382 -0.079700728519315 1.998359485047915 11 H 1.0000 0 1.008 -0.399080679497480 -2.464594893161739 -0.284053721060177 12 H 1.0000 0 1.008 2.362330011811124 1.845130353379018 -3.316351567347959 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.534368 0.000 0.000 S 1 2 0 1.845182 118.804 0.000 H 3 1 2 1.361133 96.304 284.179 N 2 1 3 1.358292 116.276 347.112 C 5 2 1 1.450125 122.754 182.192 O 2 1 3 1.231489 118.828 168.702 H 6 5 2 1.100602 111.083 119.799 H 6 5 2 1.097039 107.711 0.569 H 6 5 2 1.100663 111.261 241.196 H 1 2 3 1.096449 107.775 233.962 H 1 2 3 1.099870 107.504 119.276 H 5 2 1 1.020200 116.580 1.797 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.899535 0.000 0.000 S 1 2 0 3.486888 118.804 0.000 H 3 1 2 2.572168 96.304 284.179 N 2 1 3 2.566799 116.276 347.112 C 5 2 1 2.740339 122.754 182.192 O 2 1 3 2.327177 118.828 168.702 H 6 5 2 2.079836 111.083 119.799 H 6 5 2 2.073103 107.711 0.569 H 6 5 2 2.079953 111.261 241.196 H 1 2 3 2.071988 107.775 233.962 H 1 2 3 2.078454 107.504 119.276 H 5 2 1 1.927899 116.580 1.797 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.350e-04 Time for diagonalization ... 0.025 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.036 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14848 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14848 Total number of batches ... 239 Average number of points per batch ... 62 Average number of grid points per atom ... 1142 Average number of shells per batch ... 66.61 (80.26%) Average number of basis functions per batch ... 133.97 (84.26%) Average number of large shells per batch ... 56.55 (84.89%) Average number of large basis fcns per batch ... 114.23 (85.26%) Maximum spatial batch extension ... 3.03, 4.54, 4.08 au Average spatial batch extension ... 0.19, 0.22, 0.21 au Time for grid setup = 0.102 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3394553155 0.000000000000 0.00051913 0.00002128 0.0098513 0.7000 1 -646.3395484276 -0.000093112106 0.00053354 0.00002197 0.0075493 0.7000 ***Turning on DIIS*** 2 -646.3396203065 -0.000071878865 0.00141010 0.00006036 0.0054548 0.0000 3 -646.3397898177 -0.000169511217 0.00057264 0.00001387 0.0002175 0.0000 4 -646.3397903119 -0.000000494245 0.00031913 0.00000669 0.0001976 0.0000 5 -646.3397904730 -0.000000161103 0.00007055 0.00000158 0.0000637 0.0000 6 -646.3397904873 -0.000000014296 0.00001080 0.00000035 0.0000283 0.0000 7 -646.3397904913 -0.000000003948 0.00000324 0.00000013 0.0000085 0.0000 8 -646.3397904905 0.000000000790 0.00000408 0.00000009 0.0000092 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57510 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57510 Total number of batches ... 905 Average number of points per batch ... 63 Average number of grid points per atom ... 4424 Average number of shells per batch ... 63.99 (77.10%) Average number of basis functions per batch ... 129.12 (81.21%) Average number of large shells per batch ... 53.57 (83.72%) Average number of large basis fcns per batch ... 108.01 (83.65%) Maximum spatial batch extension ... 14.88, 15.81, 15.36 au Average spatial batch extension ... 0.20, 0.21, 0.21 au Final grid set up in 0.5 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000175551 Integrated number of electrons ... 55.999999246 Previous integrated no of electrons ... 55.997725969 Total Energy : -646.33996603 Eh -17587.80462 eV Last Energy change ... 6.1351e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3581e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 6 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.339966034973 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000006796 0.000267145 -0.000322760 2 C : 0.000114297 0.000083045 0.000041678 3 S : 0.000210325 -0.000044443 0.000091939 4 H : 0.000026604 -0.000045376 0.000094441 5 N : 0.000011751 0.000138121 -0.000450255 6 C : -0.000019848 -0.000157126 0.000361495 7 O : -0.000291694 0.000026885 -0.000214333 8 H : -0.000033189 0.000024949 -0.000002690 9 H : 0.000124317 0.000045881 -0.000082340 10 H : 0.000031654 0.000013726 0.000020362 11 H : -0.000032144 -0.000119903 0.000028897 12 H : -0.000000068 -0.000114275 0.000272711 13 H : -0.000135211 -0.000118630 0.000160856 Norm of the cartesian gradient ... 0.000981157 RMS gradient ... 0.000157111 MAX gradient ... 0.000450255 ------- TIMINGS ------- Total SCF gradient time ... 3.294 sec One electron gradient .... 0.047 sec ( 1.4%) Prescreening matrices .... 0.052 sec ( 1.6%) RI-J Coulomb gradient .... 0.411 sec ( 12.5%) XC gradient .... 2.191 sec ( 66.5%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.339966035 Eh Current gradient norm .... 0.000981157 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.998913430 Lowest eigenvalues of augmented Hessian: -0.000006352 0.000644374 0.001788318 0.004140254 0.007204176 Length of the computed step .... 0.046654979 The final length of the internal step .... 0.046654979 Converting the step to cartesian space: Initial RMS(Int)= 0.0065980104 Transforming coordinates: Iter 0: RMS(Cart)= 0.0106252967 RMS(Int)= 0.8882669215 Iter 1: RMS(Cart)= 0.0000804007 RMS(Int)= 0.0000683668 Iter 2: RMS(Cart)= 0.0000012609 RMS(Int)= 0.0000008623 Iter 3: RMS(Cart)= 0.0000000197 RMS(Int)= 0.0000000168 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00000972 0.00000500 NO RMS gradient 0.00012717 0.00010000 NO MAX gradient 0.00033385 0.00030000 NO RMS step 0.00659801 0.00200000 NO MAX step 0.02097425 0.00400000 NO .................................................... Max(Bonds) 0.0007 Max(Angles) 0.10 Max(Dihed) 1.20 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5344 -0.000183 0.0002 1.5346 2. B(S 2,C 0) 1.8452 -0.000301 0.0007 1.8458 3. B(H 3,S 2) 1.3611 -0.000002 -0.0000 1.3611 4. B(N 4,C 1) 1.3583 -0.000040 0.0001 1.3583 5. B(C 5,N 4) 1.4501 0.000051 -0.0000 1.4501 6. B(O 6,C 1) 1.2315 -0.000334 0.0003 1.2317 7. B(H 7,C 5) 1.1006 -0.000021 0.0001 1.1007 8. B(H 8,C 5) 1.0970 -0.000022 0.0001 1.0971 9. B(H 9,C 5) 1.1007 0.000018 -0.0001 1.1006 10. B(H 10,C 0) 1.0964 0.000018 -0.0000 1.0964 11. B(H 11,C 0) 1.0999 0.000063 -0.0002 1.0997 12. B(H 12,N 4) 1.0202 -0.000055 0.0000 1.0202 13. A(C 1,C 0,H 11) 107.50 0.000010 0.03 107.54 14. A(C 1,C 0,S 2) 118.80 -0.000200 -0.04 118.76 15. A(S 2,C 0,H 10) 110.11 0.000046 -0.00 110.11 16. A(C 1,C 0,H 10) 107.77 0.000081 -0.01 107.77 17. A(H 10,C 0,H 11) 106.71 -0.000164 0.10 106.81 18. A(S 2,C 0,H 11) 105.29 0.000221 -0.07 105.23 19. A(N 4,C 1,O 6) 124.88 0.000086 -0.03 124.85 20. A(C 0,C 1,N 4) 116.28 0.000146 -0.03 116.25 21. A(C 0,C 1,O 6) 118.83 -0.000232 0.06 118.89 22. A(C 0,S 2,H 3) 96.30 -0.000250 0.05 96.36 23. A(C 5,N 4,H 12) 120.67 0.000331 -0.05 120.61 24. A(C 1,N 4,H 12) 116.58 -0.000122 0.09 116.67 25. A(C 1,N 4,C 5) 122.75 -0.000209 0.06 122.81 26. A(N 4,C 5,H 7) 111.08 -0.000077 0.05 111.13 27. A(H 8,C 5,H 9) 108.97 -0.000094 0.04 109.02 28. A(H 7,C 5,H 9) 108.82 -0.000009 -0.00 108.82 29. A(N 4,C 5,H 9) 111.26 0.000004 -0.04 111.23 30. A(H 7,C 5,H 8) 108.94 -0.000064 -0.01 108.93 31. A(N 4,C 5,H 8) 107.71 0.000238 -0.05 107.66 32. D(N 4,C 1,C 0,H 11) 106.39 0.000115 -0.29 106.09 33. D(N 4,C 1,C 0,S 2) -12.89 -0.000051 -0.20 -13.09 34. D(O 6,C 1,C 0,H 10) 42.66 -0.000032 -0.26 42.40 35. D(N 4,C 1,C 0,H 10) -138.93 -0.000030 -0.16 -139.09 36. D(O 6,C 1,C 0,H 11) -72.02 0.000113 -0.39 -72.41 37. D(O 6,C 1,C 0,S 2) 168.70 -0.000053 -0.30 168.40 38. D(H 3,S 2,C 0,C 1) -75.82 -0.000009 0.29 -75.53 39. D(H 3,S 2,C 0,H 11) 163.77 -0.000070 0.32 164.09 40. D(H 3,S 2,C 0,H 10) 49.09 -0.000018 0.23 49.32 41. D(H 12,N 4,C 1,O 6) -179.90 -0.000003 -0.15 -180.05 42. D(H 12,N 4,C 1,C 0) 1.80 0.000001 -0.25 1.55 43. D(C 5,N 4,C 1,O 6) 0.49 -0.000027 0.27 0.77 44. D(C 5,N 4,C 1,C 0) -177.81 -0.000024 0.17 -177.63 45. D(H 7,C 5,N 4,H 12) -59.79 0.000037 -0.80 -60.59 46. D(H 7,C 5,N 4,C 1) 119.80 0.000060 -1.20 118.60 47. D(H 9,C 5,N 4,H 12) 61.61 -0.000025 -0.79 60.81 48. D(H 9,C 5,N 4,C 1) -118.80 -0.000002 -1.19 -120.00 49. D(H 8,C 5,N 4,H 12) -179.02 0.000012 -0.80 -179.82 50. D(H 8,C 5,N 4,C 1) 0.57 0.000035 -1.19 -0.63 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 30 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.070789 -0.233051 0.042246 C 1.438632 0.043566 0.040158 S -1.134791 0.636556 -1.190152 H -1.128347 1.846826 -0.567378 N 1.927614 0.699946 -1.043892 C 3.337923 0.990139 -1.215818 O 2.118614 -0.358801 0.985096 H 3.736405 0.502118 -2.118367 H 3.867328 0.600690 -0.337355 H 3.515568 2.073715 -1.290346 H -0.443044 -0.050235 1.057210 H -0.211539 -1.304801 -0.159874 H 1.250326 0.976632 -1.754928 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.133772513501173 -0.440402212642620 0.079834307151782 1 C 6.0000 0 12.011 2.718620246638894 0.082328275326178 0.075887536240221 2 S 16.0000 0 32.060 -2.144444318186528 1.202916508147475 -2.249061383855127 3 H 1.0000 0 1.008 -2.132267525472248 3.489995483800279 -1.072189517904697 4 N 7.0000 0 14.007 3.642663160037068 1.322705714668554 -1.972669788437340 5 C 6.0000 0 12.011 6.307761265403127 1.871091122895227 -2.297562980641814 6 O 8.0000 0 15.999 4.003601111002856 -0.678035756739374 1.861562466673291 7 H 1.0000 0 1.008 7.060781572659699 0.948865645952716 -4.003133938622411 8 H 1.0000 0 1.008 7.308190767391116 1.135139782867689 -0.637509310647871 9 H 1.0000 0 1.008 6.643461411359652 3.918754227774187 -2.438400544905989 10 H 1.0000 0 1.008 -0.837232307928324 -0.094930718422164 1.997837001191556 11 H 1.0000 0 1.008 -0.399750591298898 -2.465716345049677 -0.302118178946575 12 H 1.0000 0 1.008 2.362773291183829 1.845566147437907 -3.316333047255805 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.534560 0.000 0.000 S 1 2 0 1.845839 118.761 0.000 H 3 1 2 1.361118 96.355 284.461 N 2 1 3 1.358345 116.249 346.906 C 5 2 1 1.450084 122.781 182.351 O 2 1 3 1.231740 118.887 168.400 H 6 5 2 1.100703 111.136 118.588 H 6 5 2 1.097103 107.658 359.369 H 6 5 2 1.100568 111.226 239.997 H 1 2 3 1.096424 107.768 234.006 H 1 2 3 1.099687 107.537 119.188 H 5 2 1 1.020219 116.633 1.557 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.899898 0.000 0.000 S 1 2 0 3.488130 118.761 0.000 H 3 1 2 2.572140 96.355 284.461 N 2 1 3 2.566901 116.249 346.906 C 5 2 1 2.740261 122.781 182.351 O 2 1 3 2.327652 118.887 168.400 H 6 5 2 2.080027 111.136 118.588 H 6 5 2 2.073225 107.658 359.369 H 6 5 2 2.079773 111.226 239.997 H 1 2 3 2.071941 107.768 234.006 H 1 2 3 2.078107 107.537 119.188 H 5 2 1 1.927935 116.633 1.557 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.358e-04 Time for diagonalization ... 0.024 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14850 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14850 Total number of batches ... 239 Average number of points per batch ... 62 Average number of grid points per atom ... 1142 Average number of shells per batch ... 66.65 (80.30%) Average number of basis functions per batch ... 134.06 (84.32%) Average number of large shells per batch ... 56.42 (84.66%) Average number of large basis fcns per batch ... 114.10 (85.11%) Maximum spatial batch extension ... 2.67, 5.08, 4.08 au Average spatial batch extension ... 0.19, 0.21, 0.21 au Time for grid setup = 0.110 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3397335183 0.000000000000 0.00028230 0.00001037 0.0053971 0.7000 1 -646.3397551782 -0.000021659860 0.00028956 0.00001044 0.0041359 0.7000 ***Turning on DIIS*** 2 -646.3397717806 -0.000016602453 0.00076458 0.00002813 0.0029881 0.0000 3 -646.3398109366 -0.000039155940 0.00007804 0.00000406 0.0000894 0.0000 4 -646.3398110182 -0.000000081629 0.00005327 0.00000173 0.0000601 0.0000 5 -646.3398110315 -0.000000013337 0.00001831 0.00000060 0.0000467 0.0000 6 -646.3398110410 -0.000000009481 0.00000974 0.00000023 0.0000129 0.0000 7 -646.3398110380 0.000000002990 0.00000747 0.00000015 0.0000183 0.0000 8 -646.3398110375 0.000000000524 0.00000087 0.00000003 0.0000026 0.0000 9 -646.3398110365 0.000000001034 0.00000040 0.00000001 0.0000018 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57517 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57517 Total number of batches ... 905 Average number of points per batch ... 63 Average number of grid points per atom ... 4424 Average number of shells per batch ... 63.97 (77.07%) Average number of basis functions per batch ... 129.10 (81.19%) Average number of large shells per batch ... 53.64 (83.86%) Average number of large basis fcns per batch ... 108.17 (83.79%) Maximum spatial batch extension ... 14.88, 15.82, 15.37 au Average spatial batch extension ... 0.20, 0.21, 0.21 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000159108 Integrated number of electrons ... 56.000003023 Previous integrated no of electrons ... 55.997786109 Total Energy : -646.33997015 Eh -17587.80473 eV Last Energy change ... -3.6133e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.5485e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 9 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.339970148151 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000056170 -0.000062522 -0.000173132 2 C : -0.000070315 -0.000028168 -0.000143142 3 S : 0.000154613 0.000100287 0.000031899 4 H : -0.000024916 -0.000023303 0.000035198 5 N : 0.000005816 0.000136941 -0.000201997 6 C : -0.000045301 -0.000089820 0.000180009 7 O : 0.000014887 0.000005863 0.000061914 8 H : -0.000034944 0.000030808 -0.000016948 9 H : 0.000032833 0.000027625 -0.000020845 10 H : 0.000048688 0.000012036 -0.000004488 11 H : -0.000013440 -0.000032447 0.000025624 12 H : 0.000029447 0.000001577 0.000181233 13 H : -0.000041197 -0.000078878 0.000044675 Norm of the cartesian gradient ... 0.000509548 RMS gradient ... 0.000081593 MAX gradient ... 0.000201997 ------- TIMINGS ------- Total SCF gradient time ... 3.305 sec One electron gradient .... 0.047 sec ( 1.4%) Prescreening matrices .... 0.051 sec ( 1.5%) RI-J Coulomb gradient .... 0.410 sec ( 12.4%) XC gradient .... 2.240 sec ( 67.8%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.339970148 Eh Current gradient norm .... 0.000509548 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999398418 Lowest eigenvalues of augmented Hessian: -0.000002797 0.000587662 0.001623425 0.003906710 0.007742479 Length of the computed step .... 0.034702304 The final length of the internal step .... 0.034702304 Converting the step to cartesian space: Initial RMS(Int)= 0.0049076470 Transforming coordinates: Iter 0: RMS(Cart)= 0.0071540983 RMS(Int)= 0.8869540905 Iter 1: RMS(Cart)= 0.0000340610 RMS(Int)= 0.0000291176 Iter 2: RMS(Cart)= 0.0000003393 RMS(Int)= 0.0000002307 Iter 3: RMS(Cart)= 0.0000000034 RMS(Int)= 0.0000000029 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00000411 0.00000500 YES RMS gradient 0.00006741 0.00010000 YES MAX gradient 0.00025749 0.00030000 YES RMS step 0.00490765 0.00200000 NO MAX step 0.01229594 0.00400000 NO .................................................... Max(Bonds) 0.0004 Max(Angles) 0.10 Max(Dihed) 0.70 Max(Improp) 0.00 ----------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5346 -0.000084 0.0002 1.5348 2. B(S 2,C 0) 1.8458 -0.000081 0.0004 1.8462 3. B(H 3,S 2) 1.3611 -0.000008 0.0000 1.3612 4. B(N 4,C 1) 1.3583 0.000020 -0.0000 1.3583 5. B(C 5,N 4) 1.4501 -0.000019 -0.0001 1.4500 6. B(O 6,C 1) 1.2317 0.000054 -0.0000 1.2317 7. B(H 7,C 5) 1.1007 -0.000013 0.0001 1.1008 8. B(H 8,C 5) 1.0971 -0.000010 0.0001 1.0972 9. B(H 9,C 5) 1.1006 0.000020 -0.0001 1.1005 10. B(H 10,C 0) 1.0964 0.000023 -0.0000 1.0964 11. B(H 11,C 0) 1.0997 -0.000039 0.0000 1.0997 12. B(H 12,N 4) 1.0202 -0.000025 0.0000 1.0202 13. A(C 1,C 0,H 11) 107.54 0.000021 -0.01 107.53 14. A(C 1,C 0,S 2) 118.76 -0.000257 0.01 118.77 15. A(S 2,C 0,H 10) 110.11 0.000048 0.02 110.13 16. A(C 1,C 0,H 10) 107.77 0.000076 -0.01 107.76 17. A(H 10,C 0,H 11) 106.81 -0.000087 0.09 106.90 18. A(S 2,C 0,H 11) 105.23 0.000208 -0.10 105.12 19. A(N 4,C 1,O 6) 124.85 0.000010 -0.01 124.84 20. A(C 0,C 1,N 4) 116.25 0.000009 -0.01 116.24 21. A(C 0,C 1,O 6) 118.89 -0.000018 0.02 118.91 22. A(C 0,S 2,H 3) 96.36 -0.000043 0.03 96.38 23. A(C 5,N 4,H 12) 120.58 0.000143 -0.05 120.53 24. A(C 1,N 4,H 12) 116.63 -0.000023 0.01 116.65 25. A(C 1,N 4,C 5) 122.78 -0.000121 0.01 122.79 26. A(N 4,C 5,H 7) 111.14 -0.000059 0.04 111.17 27. A(H 8,C 5,H 9) 109.02 -0.000049 0.02 109.03 28. A(H 7,C 5,H 9) 108.82 -0.000027 0.00 108.82 29. A(N 4,C 5,H 9) 111.23 0.000058 -0.03 111.20 30. A(H 7,C 5,H 8) 108.93 0.000005 -0.00 108.93 31. A(N 4,C 5,H 8) 107.66 0.000071 -0.02 107.64 32. D(N 4,C 1,C 0,H 11) 106.09 0.000071 -0.33 105.76 33. D(N 4,C 1,C 0,S 2) -13.09 -0.000049 -0.20 -13.30 34. D(O 6,C 1,C 0,H 10) 42.41 -0.000019 -0.21 42.19 35. D(N 4,C 1,C 0,H 10) -139.09 0.000019 -0.24 -139.32 36. D(O 6,C 1,C 0,H 11) -72.41 0.000033 -0.31 -72.72 37. D(O 6,C 1,C 0,S 2) 168.40 -0.000087 -0.18 168.22 38. D(H 3,S 2,C 0,C 1) -75.54 -0.000007 0.46 -75.07 39. D(H 3,S 2,C 0,H 11) 164.09 -0.000036 0.54 164.63 40. D(H 3,S 2,C 0,H 10) 49.33 -0.000068 0.49 49.82 41. D(H 12,N 4,C 1,O 6) 179.96 -0.000001 0.03 180.00 42. D(H 12,N 4,C 1,C 0) 1.56 -0.000041 0.06 1.62 43. D(C 5,N 4,C 1,O 6) 0.76 0.000003 0.06 0.82 44. D(C 5,N 4,C 1,C 0) -177.65 -0.000036 0.09 -177.56 45. D(H 7,C 5,N 4,H 12) -60.59 0.000029 -0.66 -61.25 46. D(H 7,C 5,N 4,C 1) 118.59 0.000023 -0.70 117.88 47. D(H 9,C 5,N 4,H 12) 60.82 -0.000006 -0.65 60.17 48. D(H 9,C 5,N 4,C 1) -120.00 -0.000013 -0.70 -120.70 49. D(H 8,C 5,N 4,H 12) -179.81 0.000013 -0.66 -180.47 50. D(H 8,C 5,N 4,C 1) -0.63 0.000006 -0.70 -1.33 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 31 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.071097 -0.234534 0.041789 C 1.438354 0.043155 0.040515 S -1.136536 0.639332 -1.186920 H -1.122262 1.850209 -0.565386 N 1.927041 0.700532 -1.043035 C 3.337217 0.990401 -1.215890 O 2.118668 -0.359550 0.985059 H 3.738248 0.493349 -2.112456 H 3.865359 0.610887 -0.332262 H 3.513271 2.073347 -1.301644 H -0.443033 -0.056730 1.057706 H -0.211137 -1.305113 -0.167043 H 1.249807 0.978014 -1.753832 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.134354680473406 -0.443204818629806 0.078969148796661 1 C 6.0000 0 12.011 2.718095296402748 0.081551891892275 0.076561372708678 2 S 16.0000 0 32.060 -2.147742072796416 1.208162242497162 -2.242952997739816 3 H 1.0000 0 1.008 -2.120767720427838 3.496388683117650 -1.068425207610462 4 N 7.0000 0 14.007 3.641578982684892 1.323812859080673 -1.971050222428647 5 C 6.0000 0 12.011 6.306426880272387 1.871586385476713 -2.297699750258441 6 O 8.0000 0 15.999 4.003703097399812 -0.679450299425960 1.861491058252298 7 H 1.0000 0 1.008 7.064265100859288 0.932295366564888 -3.991962477591170 8 H 1.0000 0 1.008 7.304470047903265 1.154410014802640 -0.627885058841892 9 H 1.0000 0 1.008 6.639120809842940 3.918057932210455 -2.459751064253960 10 H 1.0000 0 1.008 -0.837211732305820 -0.107204764690340 1.998774070770075 11 H 1.0000 0 1.008 -0.398990472603567 -2.466305686700683 -0.315664636989462 12 H 1.0000 0 1.008 2.361792032530785 1.848178069820711 -3.314261614774642 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.534782 0.000 0.000 S 1 2 0 1.846219 118.775 0.000 H 3 1 2 1.361151 96.380 284.927 N 2 1 3 1.358321 116.235 346.704 C 5 2 1 1.450001 122.802 182.446 O 2 1 3 1.231732 118.909 168.223 H 6 5 2 1.100779 111.170 117.887 H 6 5 2 1.097161 107.637 358.667 H 6 5 2 1.100509 111.198 239.303 H 1 2 3 1.096375 107.762 233.969 H 1 2 3 1.099709 107.531 119.056 H 5 2 1 1.020233 116.652 1.614 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.900318 0.000 0.000 S 1 2 0 3.488849 118.775 0.000 H 3 1 2 2.572202 96.380 284.927 N 2 1 3 2.566856 116.235 346.704 C 5 2 1 2.740104 122.802 182.446 O 2 1 3 2.327635 118.909 168.223 H 6 5 2 2.080171 111.170 117.887 H 6 5 2 2.073334 107.637 358.667 H 6 5 2 2.079661 111.198 239.303 H 1 2 3 2.071848 107.762 233.969 H 1 2 3 2.078149 107.531 119.056 H 5 2 1 1.927960 116.652 1.614 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.371e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.007 sec Total time needed ... 0.030 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14851 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14851 Total number of batches ... 240 Average number of points per batch ... 61 Average number of grid points per atom ... 1142 Average number of shells per batch ... 66.61 (80.26%) Average number of basis functions per batch ... 134.03 (84.30%) Average number of large shells per batch ... 56.42 (84.70%) Average number of large basis fcns per batch ... 114.10 (85.13%) Maximum spatial batch extension ... 2.67, 5.09, 4.08 au Average spatial batch extension ... 0.19, 0.21, 0.21 au Time for grid setup = 0.106 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3397846373 0.000000000000 0.00023859 0.00000800 0.0034367 0.7000 1 -646.3397945998 -0.000009962420 0.00022349 0.00000807 0.0026338 0.7000 ***Turning on DIIS*** 2 -646.3398022744 -0.000007674624 0.00057445 0.00002180 0.0019029 0.0000 3 -646.3398203709 -0.000018096533 0.00008672 0.00000343 0.0000824 0.0000 4 -646.3398204214 -0.000000050523 0.00004093 0.00000123 0.0000711 0.0000 5 -646.3398204291 -0.000000007639 0.00001823 0.00000049 0.0000332 0.0000 6 -646.3398204327 -0.000000003625 0.00000700 0.00000021 0.0000088 0.0000 7 -646.3398204337 -0.000000001004 0.00000371 0.00000010 0.0000088 0.0000 8 -646.3398204339 -0.000000000186 0.00000198 0.00000004 0.0000040 0.0000 9 -646.3398204342 -0.000000000258 0.00000079 0.00000002 0.0000018 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57519 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57519 Total number of batches ... 905 Average number of points per batch ... 63 Average number of grid points per atom ... 4425 Average number of shells per batch ... 63.90 (76.99%) Average number of basis functions per batch ... 128.88 (81.06%) Average number of large shells per batch ... 53.65 (83.96%) Average number of large basis fcns per batch ... 108.19 (83.95%) Maximum spatial batch extension ... 15.06, 15.83, 15.36 au Average spatial batch extension ... 0.20, 0.21, 0.21 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000152634 Integrated number of electrons ... 56.000005796 Previous integrated no of electrons ... 55.997841777 Total Energy : -646.33997307 Eh -17587.80481 eV Last Energy change ... 2.9711e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4492e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 6 sec ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.339973065026 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000088390 -0.000169725 -0.000011295 2 C : -0.000019486 -0.000009941 -0.000090012 3 S : 0.000015515 0.000099623 -0.000022152 4 H : -0.000013726 0.000001133 -0.000010443 5 N : 0.000076293 0.000049847 -0.000074326 6 C : -0.000093070 -0.000080385 0.000081934 7 O : 0.000072297 0.000013889 0.000061525 8 H : -0.000031326 0.000027681 -0.000033743 9 H : -0.000002472 0.000026851 0.000025903 10 H : 0.000045690 0.000008847 -0.000011620 11 H : 0.000019704 0.000020787 0.000012090 12 H : 0.000032537 0.000015301 0.000048426 13 H : -0.000013567 -0.000003907 0.000023713 Norm of the cartesian gradient ... 0.000336311 RMS gradient ... 0.000053853 MAX gradient ... 0.000169725 ------- TIMINGS ------- Total SCF gradient time ... 3.268 sec One electron gradient .... 0.047 sec ( 1.4%) Prescreening matrices .... 0.050 sec ( 1.5%) RI-J Coulomb gradient .... 0.412 sec ( 12.6%) XC gradient .... 2.245 sec ( 68.7%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.339973065 Eh Current gradient norm .... 0.000336311 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999979855 Lowest eigenvalues of augmented Hessian: -0.000000390 0.000599343 0.001542853 0.003814910 0.007803816 Length of the computed step .... 0.006347530 The final length of the internal step .... 0.006347530 Converting the step to cartesian space: Initial RMS(Int)= 0.0008976762 Transforming coordinates: Iter 0: RMS(Cart)= 0.0013707077 RMS(Int)= 0.0008976406 Iter 1: RMS(Cart)= 0.0000011633 RMS(Int)= 0.0000009007 Iter 2: RMS(Cart)= 0.0000000018 RMS(Int)= 0.0000000013 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- Energy change -0.00000292 0.00000500 YES RMS gradient 0.00003931 0.00010000 YES MAX gradient 0.00011834 0.00030000 YES RMS step 0.00089768 0.00200000 YES MAX step 0.00237664 0.00400000 YES .................................................... Max(Bonds) 0.0001 Max(Angles) 0.04 Max(Dihed) 0.14 Max(Improp) 0.00 ----------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5348 0.000040 -0.0001 1.5347 2. B(S 2,C 0) 1.8462 0.000071 -0.0001 1.8462 3. B(H 3,S 2) 1.3612 -0.000006 0.0000 1.3612 4. B(N 4,C 1) 1.3583 -0.000004 0.0000 1.3583 5. B(C 5,N 4) 1.4500 -0.000089 0.0001 1.4501 6. B(O 6,C 1) 1.2317 0.000083 -0.0000 1.2317 7. B(H 7,C 5) 1.1008 0.000004 -0.0000 1.1008 8. B(H 8,C 5) 1.0972 0.000011 -0.0000 1.0972 9. B(H 9,C 5) 1.1005 0.000017 -0.0000 1.1005 10. B(H 10,C 0) 1.0964 0.000008 -0.0000 1.0964 11. B(H 11,C 0) 1.0997 -0.000029 0.0000 1.0998 12. B(H 12,N 4) 1.0202 -0.000009 0.0000 1.0202 13. A(C 1,C 0,H 11) 107.53 0.000007 -0.00 107.53 14. A(C 1,C 0,S 2) 118.78 -0.000118 0.02 118.80 15. A(S 2,C 0,H 10) 110.13 0.000036 -0.00 110.13 16. A(C 1,C 0,H 10) 107.76 0.000002 0.01 107.77 17. A(H 10,C 0,H 11) 106.90 -0.000004 0.01 106.91 18. A(S 2,C 0,H 11) 105.12 0.000088 -0.04 105.08 19. A(N 4,C 1,O 6) 124.84 -0.000046 0.01 124.84 20. A(C 0,C 1,N 4) 116.24 0.000006 -0.01 116.23 21. A(C 0,C 1,O 6) 118.91 0.000041 0.00 118.91 22. A(C 0,S 2,H 3) 96.38 0.000047 -0.01 96.37 23. A(C 5,N 4,H 12) 120.54 0.000059 -0.03 120.51 24. A(C 1,N 4,H 12) 116.65 0.000012 0.00 116.65 25. A(C 1,N 4,C 5) 122.80 -0.000070 0.02 122.82 26. A(N 4,C 5,H 7) 111.17 -0.000045 0.01 111.18 27. A(H 8,C 5,H 9) 109.03 -0.000029 0.01 109.04 28. A(H 7,C 5,H 9) 108.82 -0.000029 0.02 108.84 29. A(N 4,C 5,H 9) 111.20 0.000063 -0.02 111.18 30. A(H 7,C 5,H 8) 108.93 0.000042 -0.01 108.91 31. A(N 4,C 5,H 8) 107.64 -0.000002 -0.00 107.63 32. D(N 4,C 1,C 0,H 11) 105.76 0.000027 -0.13 105.63 33. D(N 4,C 1,C 0,S 2) -13.30 -0.000016 -0.09 -13.39 34. D(O 6,C 1,C 0,H 10) 42.19 0.000005 -0.08 42.11 35. D(N 4,C 1,C 0,H 10) -139.33 0.000026 -0.12 -139.44 36. D(O 6,C 1,C 0,H 11) -72.72 0.000006 -0.10 -72.82 37. D(O 6,C 1,C 0,S 2) 168.22 -0.000037 -0.05 168.17 38. D(H 3,S 2,C 0,C 1) -75.07 0.000018 0.10 -74.97 39. D(H 3,S 2,C 0,H 11) 164.63 0.000015 0.13 164.76 40. D(H 3,S 2,C 0,H 10) 49.82 -0.000044 0.14 49.95 41. D(H 12,N 4,C 1,O 6) 179.99 0.000019 -0.03 179.97 42. D(H 12,N 4,C 1,C 0) 1.61 -0.000005 0.01 1.62 43. D(C 5,N 4,C 1,O 6) 0.83 0.000020 -0.01 0.81 44. D(C 5,N 4,C 1,C 0) -177.55 -0.000004 0.02 -177.53 45. D(H 7,C 5,N 4,H 12) -61.25 0.000017 -0.07 -61.31 46. D(H 7,C 5,N 4,C 1) 117.89 0.000016 -0.08 117.81 47. D(H 9,C 5,N 4,H 12) 60.17 -0.000007 -0.05 60.12 48. D(H 9,C 5,N 4,C 1) -120.70 -0.000008 -0.06 -120.76 49. D(H 8,C 5,N 4,H 12) 179.53 -0.000007 -0.05 179.48 50. D(H 8,C 5,N 4,C 1) -1.33 -0.000008 -0.06 -1.40 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 31 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.071111 -0.234563 0.041667 C 1.438201 0.043494 0.040939 S -1.137072 0.639905 -1.186084 H -1.121235 1.850792 -0.564576 N 1.927050 0.700411 -1.042819 C 3.337254 0.990430 -1.216058 O 2.118285 -0.359073 0.985655 H 3.738702 0.491965 -2.111649 H 3.865372 0.612408 -0.331787 H 3.512689 2.073306 -1.303435 H -0.443376 -0.058363 1.057721 H -0.210851 -1.304867 -0.169003 H 1.249994 0.977455 -1.753970 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.134381062221097 -0.443260200101270 0.078738602966678 1 C 6.0000 0 12.011 2.717806299556351 0.082191583208176 0.077363542642787 2 S 16.0000 0 32.060 -2.148755235376719 1.209244981487057 -2.241374634216029 3 H 1.0000 0 1.008 -2.118827141429510 3.497490629757616 -1.066894604917844 4 N 7.0000 0 14.007 3.641597098116799 1.323584890140626 -1.970642219596997 5 C 6.0000 0 12.011 6.306495240632660 1.871641111760556 -2.298017376504103 6 O 8.0000 0 15.999 4.002977639979475 -0.678549711389538 1.862617727319875 7 H 1.0000 0 1.008 7.065123104454438 0.929679777491867 -3.990439156963138 8 H 1.0000 0 1.008 7.304494852376416 1.157283165424561 -0.626986102980478 9 H 1.0000 0 1.008 6.638019946194567 3.917979813293096 -2.463135764530561 10 H 1.0000 0 1.008 -0.837859962764144 -0.110290277510616 1.998803726629860 11 H 1.0000 0 1.008 -0.398450648772248 -2.465840587546187 -0.319368480124314 12 H 1.0000 0 1.008 2.362145438542081 1.847122700000432 -3.314522639686516 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.534712 0.000 0.000 S 1 2 0 1.846169 118.797 0.000 H 3 1 2 1.361165 96.373 285.031 N 2 1 3 1.358324 116.227 346.615 C 5 2 1 1.450102 122.822 182.470 O 2 1 3 1.231691 118.910 168.169 H 6 5 2 1.100777 111.180 117.808 H 6 5 2 1.097154 107.633 358.603 H 6 5 2 1.100469 111.181 239.239 H 1 2 3 1.096355 107.773 233.943 H 1 2 3 1.099754 107.530 119.014 H 5 2 1 1.020243 116.656 1.625 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.900185 0.000 0.000 S 1 2 0 3.488754 118.797 0.000 H 3 1 2 2.572230 96.373 285.031 N 2 1 3 2.566861 116.227 346.615 C 5 2 1 2.740296 122.822 182.470 O 2 1 3 2.327558 118.910 168.169 H 6 5 2 2.080168 111.180 117.808 H 6 5 2 2.073320 107.633 358.603 H 6 5 2 2.079585 111.181 239.239 H 1 2 3 2.071811 107.773 233.943 H 1 2 3 2.078233 107.530 119.014 H 5 2 1 1.927979 116.656 1.625 --------------------- BASIS SET INFORMATION --------------------- There are 5 groups of distinct atoms Group 1 Type C : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Group 2 Type S : 14s9p1d contracted to 5s4p1d pattern {73211/6111/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Group 5 Type O : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2S basis set group => 2 Atom 3H basis set group => 3 Atom 4N basis set group => 4 Atom 5C basis set group => 1 Atom 6O basis set group => 5 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type C : 9s3p3d1f contracted to 7s3p3d1f pattern {3111111/111/111/1} Group 2 Type S : 12s6p5d1f1g contracted to 5s3p2d1f1g pattern {81111/411/41/1/1} Group 3 Type H : 4s2p contracted to 3s2p pattern {211/11} Group 4 Type N : 9s3p3d1f contracted to 7s3p3d1f pattern {3111111/111/111/1} Group 5 Type O : 9s3p3d1f contracted to 7s3p3d1f pattern {3111111/111/111/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2S basis set group => 2 Atom 3H basis set group => 3 Atom 4N basis set group => 4 Atom 5C basis set group => 1 Atom 6O basis set group => 5 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 156 # of primitive gaussian functions ... 272 # of contracted shells ... 83 # of contracted basis functions ... 159 Highest angular momentum ... 2 Maximum contraction depth ... 7 Auxiliary gaussian basis set: # of primitive gaussian shells ... 147 # of primitive gaussian functions ... 341 # of contracted shells ... 117 # of contracted aux-basis functions ... 293 Highest angular momentum ... 4 Maximum contraction depth ... 8 Ratio of auxiliary to basis functions ... 1.84 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.001 sec) 3225 of 3486 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.001 sec) Storage of shell pair data ... done ( 0.003 sec) Shell pair data done in ( 0.005 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.521 sec ( 0.009 min) One electron matrix time ... 0.058 sec ( 0.001 min) = 11.2% Schwartz matrix evaluation time ... 0.294 sec ( 0.005 min) = 56.3% Two index repulsion integral time ... 0.123 sec ( 0.002 min) = 23.6% Cholesky decomposition of V ... 0.007 sec ( 0.000 min) = 1.4% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 Correlation Functional Correlation .... PBE 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 auxiliary basis functions .... 293 General Settings: Integral files IntName .... a2mNm Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 56 Basis Dimension Dim .... 159 Nuclear Repulsion ENuc .... 290.2555597082 Eh Convergence Acceleration: 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 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... 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 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny 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 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.373e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.031 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: a2mNm.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Schmidt) ------------------ INITIAL GUESS DONE ( 0.1 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14851 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14851 Total number of batches ... 240 Average number of points per batch ... 61 Average number of grid points per atom ... 1142 Average number of shells per batch ... 66.65 (80.30%) Average number of basis functions per batch ... 134.06 (84.32%) Average number of large shells per batch ... 56.42 (84.66%) Average number of large basis fcns per batch ... 114.10 (85.11%) Maximum spatial batch extension ... 2.67, 5.09, 4.08 au Average spatial batch extension ... 0.19, 0.21, 0.20 au Time for grid setup = 0.109 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3398224669 0.000000000000 0.00004759 0.00000182 0.0005159 0.7000 1 -646.3398228656 -0.000000398683 0.00004519 0.00000181 0.0003954 0.7000 ***Turning on DIIS*** 2 -646.3398231725 -0.000000306836 0.00011712 0.00000529 0.0002856 0.0000 3 -646.3398238963 -0.000000723856 0.00002426 0.00000071 0.0000271 0.0000 4 -646.3398238962 0.000000000146 0.00002038 0.00000046 0.0000243 0.0000 5 -646.3398238995 -0.000000003352 0.00000904 0.00000020 0.0000211 0.0000 6 -646.3398238978 0.000000001728 0.00000107 0.00000005 0.0000050 0.0000 7 -646.3398239005 -0.000000002724 0.00000098 0.00000003 0.0000015 0.0000 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57519 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57519 Total number of batches ... 905 Average number of points per batch ... 63 Average number of grid points per atom ... 4425 Average number of shells per batch ... 63.92 (77.01%) Average number of basis functions per batch ... 128.93 (81.09%) Average number of large shells per batch ... 53.66 (83.95%) Average number of large basis fcns per batch ... 108.18 (83.91%) Maximum spatial batch extension ... 15.06, 16.64, 15.36 au Average spatial batch extension ... 0.20, 0.21, 0.20 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000149566 Integrated number of electrons ... 56.000006655 Previous integrated no of electrons ... 55.997862065 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -646.33997347 Eh -17587.80482 eV Components: Nuclear Repulsion : 290.25555971 Eh 7898.25532 eV Electronic Energy : -936.59553318 Eh -25486.06014 eV One Electron Energy: -1462.87086213 Eh -39806.73989 eV Two Electron Energy: 526.27532895 Eh 14320.67975 eV Virial components: Potential Energy : -1290.49223333 Eh -35116.07894 eV Kinetic Energy : 644.15225986 Eh 17528.27411 eV Virial Ratio : 2.00339627 DFT components: N(Alpha) : 28.000003327652 electrons N(Beta) : 28.000003327652 electrons N(Total) : 56.000006655304 electrons E(X) : -57.639433380004 Eh E(C) : -1.942078535006 Eh E(XC) : -59.581511915011 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.0382e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9748e-07 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1704e-08 Tolerance : 5.0000e-09 Last DIIS Error ... 5.1145e-07 Tolerance : 5.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -88.101794 -2397.3717 1 1.0000 -18.716517 -509.3023 2 1.0000 -14.018647 -381.4668 3 1.0000 -9.981133 -271.6004 4 1.0000 -9.934505 -270.3316 5 1.0000 -9.918330 -269.8915 6 1.0000 -7.697055 -209.4475 7 1.0000 -5.719460 -155.6344 8 1.0000 -5.716538 -155.5549 9 1.0000 -5.710834 -155.3997 10 1.0000 -0.949911 -25.8484 11 1.0000 -0.849563 -23.1178 12 1.0000 -0.734076 -19.9752 13 1.0000 -0.653179 -17.7739 14 1.0000 -0.609358 -16.5815 15 1.0000 -0.530174 -14.4268 16 1.0000 -0.470404 -12.8003 17 1.0000 -0.437408 -11.9025 18 1.0000 -0.415169 -11.2973 19 1.0000 -0.396765 -10.7965 20 1.0000 -0.372783 -10.1439 21 1.0000 -0.364402 -9.9159 22 1.0000 -0.349106 -9.4997 23 1.0000 -0.326019 -8.8714 24 1.0000 -0.315329 -8.5805 25 1.0000 -0.239503 -6.5172 26 1.0000 -0.226201 -6.1552 27 1.0000 -0.208311 -5.6684 28 0.0000 -0.030958 -0.8424 29 0.0000 -0.022474 -0.6116 30 0.0000 0.003438 0.0935 31 0.0000 0.021844 0.5944 32 0.0000 0.045854 1.2478 33 0.0000 0.056023 1.5245 34 0.0000 0.083768 2.2794 35 0.0000 0.089647 2.4394 36 0.0000 0.094870 2.5815 37 0.0000 0.109154 2.9702 38 0.0000 0.126760 3.4493 39 0.0000 0.146459 3.9854 40 0.0000 0.175797 4.7837 41 0.0000 0.182407 4.9635 42 0.0000 0.190799 5.1919 43 0.0000 0.196890 5.3577 44 0.0000 0.224075 6.0974 45 0.0000 0.236256 6.4288 46 0.0000 0.244349 6.6491 47 0.0000 0.266376 7.2485 48 0.0000 0.281973 7.6729 49 0.0000 0.306687 8.3454 50 0.0000 0.312959 8.5161 51 0.0000 0.347736 9.4624 52 0.0000 0.359299 9.7770 53 0.0000 0.363608 9.8943 54 0.0000 0.371400 10.1063 55 0.0000 0.381055 10.3690 56 0.0000 0.400926 10.9097 57 0.0000 0.407940 11.1006 58 0.0000 0.410327 11.1656 59 0.0000 0.422268 11.4905 60 0.0000 0.428170 11.6511 61 0.0000 0.457745 12.4559 62 0.0000 0.482434 13.1277 63 0.0000 0.492615 13.4047 64 0.0000 0.511292 13.9130 65 0.0000 0.541683 14.7400 66 0.0000 0.556860 15.1529 67 0.0000 0.585861 15.9421 68 0.0000 0.597529 16.2596 69 0.0000 0.659094 17.9349 70 0.0000 0.662015 18.0144 71 0.0000 0.689883 18.7727 72 0.0000 0.728021 19.8105 73 0.0000 0.778343 21.1798 74 0.0000 0.820327 22.3222 75 0.0000 0.884506 24.0686 76 0.0000 0.906423 24.6650 77 0.0000 1.098947 29.9039 78 0.0000 1.118088 30.4247 79 0.0000 1.178103 32.0578 80 0.0000 1.221216 33.2310 81 0.0000 1.230625 33.4870 82 0.0000 1.247484 33.9458 83 0.0000 1.265444 34.4345 84 0.0000 1.284482 34.9525 85 0.0000 1.310147 35.6509 86 0.0000 1.316101 35.8129 87 0.0000 1.331894 36.2427 88 0.0000 1.380962 37.5779 89 0.0000 1.442943 39.2645 90 0.0000 1.448963 39.4283 91 0.0000 1.460407 39.7397 92 0.0000 1.485694 40.4278 93 0.0000 1.494943 40.6795 94 0.0000 1.500045 40.8183 95 0.0000 1.513415 41.1821 96 0.0000 1.540819 41.9278 97 0.0000 1.600521 43.5524 98 0.0000 1.636986 44.5446 99 0.0000 1.680091 45.7176 100 0.0000 1.695890 46.1475 101 0.0000 1.700781 46.2806 102 0.0000 1.719756 46.7969 103 0.0000 1.725364 46.9495 104 0.0000 1.728453 47.0336 105 0.0000 1.746915 47.5360 106 0.0000 1.786731 48.6194 107 0.0000 1.849682 50.3324 108 0.0000 1.858977 50.5853 109 0.0000 1.898963 51.6734 110 0.0000 1.936663 52.6993 111 0.0000 2.001345 54.4594 112 0.0000 2.062728 56.1297 113 0.0000 2.075458 56.4761 114 0.0000 2.109680 57.4073 115 0.0000 2.133757 58.0625 116 0.0000 2.183696 59.4214 117 0.0000 2.208017 60.0832 118 0.0000 2.233190 60.7682 119 0.0000 2.256577 61.4046 120 0.0000 2.278838 62.0103 121 0.0000 2.285191 62.1832 122 0.0000 2.328503 63.3618 123 0.0000 2.356135 64.1137 124 0.0000 2.407913 65.5226 125 0.0000 2.442302 66.4584 126 0.0000 2.450367 66.6779 127 0.0000 2.473015 67.2942 128 0.0000 2.495089 67.8948 129 0.0000 2.535864 69.0044 130 0.0000 2.544818 69.2480 131 0.0000 2.594540 70.6010 132 0.0000 2.614066 71.1324 133 0.0000 2.638203 71.7891 134 0.0000 2.659137 72.3588 135 0.0000 2.677275 72.8524 136 0.0000 2.704100 73.5823 137 0.0000 2.740121 74.5625 138 0.0000 2.753345 74.9223 139 0.0000 2.867487 78.0283 140 0.0000 2.895163 78.7814 141 0.0000 2.988811 81.3297 142 0.0000 3.103627 84.4540 143 0.0000 3.131703 85.2180 144 0.0000 3.197769 87.0157 145 0.0000 3.217425 87.5506 146 0.0000 3.218233 87.5726 147 0.0000 3.243884 88.2706 148 0.0000 3.350455 91.1705 149 0.0000 3.369931 91.7005 150 0.0000 3.591812 97.7382 151 0.0000 3.702912 100.7614 152 0.0000 4.152893 113.0060 153 0.0000 18.432431 501.5719 154 0.0000 21.641662 588.8996 155 0.0000 21.692400 590.2802 156 0.0000 21.788945 592.9073 157 0.0000 31.480745 856.6346 158 0.0000 43.188460 1175.2177 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -88.101794 -2397.3717 1 1.0000 -18.716517 -509.3023 2 1.0000 -14.018647 -381.4668 3 1.0000 -9.981133 -271.6004 4 1.0000 -9.934505 -270.3316 5 1.0000 -9.918330 -269.8915 6 1.0000 -7.697055 -209.4475 7 1.0000 -5.719460 -155.6344 8 1.0000 -5.716538 -155.5549 9 1.0000 -5.710834 -155.3997 10 1.0000 -0.949911 -25.8484 11 1.0000 -0.849563 -23.1178 12 1.0000 -0.734076 -19.9752 13 1.0000 -0.653179 -17.7739 14 1.0000 -0.609358 -16.5815 15 1.0000 -0.530174 -14.4268 16 1.0000 -0.470404 -12.8003 17 1.0000 -0.437408 -11.9025 18 1.0000 -0.415169 -11.2973 19 1.0000 -0.396765 -10.7965 20 1.0000 -0.372783 -10.1439 21 1.0000 -0.364402 -9.9159 22 1.0000 -0.349106 -9.4997 23 1.0000 -0.326019 -8.8714 24 1.0000 -0.315329 -8.5805 25 1.0000 -0.239503 -6.5172 26 1.0000 -0.226201 -6.1552 27 1.0000 -0.208311 -5.6684 28 0.0000 -0.030958 -0.8424 29 0.0000 -0.022474 -0.6116 30 0.0000 0.003438 0.0935 31 0.0000 0.021844 0.5944 32 0.0000 0.045854 1.2478 33 0.0000 0.056023 1.5245 34 0.0000 0.083768 2.2794 35 0.0000 0.089647 2.4394 36 0.0000 0.094870 2.5815 37 0.0000 0.109154 2.9702 38 0.0000 0.126760 3.4493 39 0.0000 0.146459 3.9854 40 0.0000 0.175797 4.7837 41 0.0000 0.182407 4.9635 42 0.0000 0.190799 5.1919 43 0.0000 0.196890 5.3577 44 0.0000 0.224075 6.0974 45 0.0000 0.236256 6.4288 46 0.0000 0.244349 6.6491 47 0.0000 0.266376 7.2485 48 0.0000 0.281973 7.6729 49 0.0000 0.306687 8.3454 50 0.0000 0.312959 8.5161 51 0.0000 0.347736 9.4624 52 0.0000 0.359299 9.7770 53 0.0000 0.363608 9.8943 54 0.0000 0.371400 10.1063 55 0.0000 0.381055 10.3690 56 0.0000 0.400926 10.9097 57 0.0000 0.407940 11.1006 58 0.0000 0.410327 11.1656 59 0.0000 0.422268 11.4905 60 0.0000 0.428170 11.6511 61 0.0000 0.457745 12.4559 62 0.0000 0.482434 13.1277 63 0.0000 0.492615 13.4047 64 0.0000 0.511292 13.9130 65 0.0000 0.541683 14.7400 66 0.0000 0.556860 15.1529 67 0.0000 0.585861 15.9421 68 0.0000 0.597529 16.2596 69 0.0000 0.659094 17.9349 70 0.0000 0.662015 18.0144 71 0.0000 0.689883 18.7727 72 0.0000 0.728021 19.8105 73 0.0000 0.778343 21.1798 74 0.0000 0.820327 22.3222 75 0.0000 0.884506 24.0686 76 0.0000 0.906423 24.6650 77 0.0000 1.098947 29.9039 78 0.0000 1.118088 30.4247 79 0.0000 1.178103 32.0578 80 0.0000 1.221216 33.2310 81 0.0000 1.230625 33.4870 82 0.0000 1.247484 33.9458 83 0.0000 1.265444 34.4345 84 0.0000 1.284482 34.9525 85 0.0000 1.310147 35.6509 86 0.0000 1.316101 35.8129 87 0.0000 1.331894 36.2427 88 0.0000 1.380962 37.5779 89 0.0000 1.442943 39.2645 90 0.0000 1.448963 39.4283 91 0.0000 1.460407 39.7397 92 0.0000 1.485694 40.4278 93 0.0000 1.494943 40.6795 94 0.0000 1.500045 40.8183 95 0.0000 1.513415 41.1821 96 0.0000 1.540819 41.9278 97 0.0000 1.600521 43.5524 98 0.0000 1.636986 44.5446 99 0.0000 1.680091 45.7176 100 0.0000 1.695890 46.1475 101 0.0000 1.700781 46.2806 102 0.0000 1.719756 46.7969 103 0.0000 1.725364 46.9495 104 0.0000 1.728453 47.0336 105 0.0000 1.746915 47.5360 106 0.0000 1.786731 48.6194 107 0.0000 1.849682 50.3324 108 0.0000 1.858977 50.5853 109 0.0000 1.898963 51.6734 110 0.0000 1.936663 52.6993 111 0.0000 2.001345 54.4594 112 0.0000 2.062728 56.1297 113 0.0000 2.075458 56.4761 114 0.0000 2.109680 57.4073 115 0.0000 2.133757 58.0625 116 0.0000 2.183696 59.4214 117 0.0000 2.208017 60.0832 118 0.0000 2.233190 60.7682 119 0.0000 2.256577 61.4046 120 0.0000 2.278838 62.0103 121 0.0000 2.285191 62.1832 122 0.0000 2.328503 63.3618 123 0.0000 2.356135 64.1137 124 0.0000 2.407913 65.5226 125 0.0000 2.442302 66.4584 126 0.0000 2.450367 66.6779 127 0.0000 2.473015 67.2942 128 0.0000 2.495089 67.8948 129 0.0000 2.535864 69.0044 130 0.0000 2.544818 69.2480 131 0.0000 2.594540 70.6010 132 0.0000 2.614066 71.1324 133 0.0000 2.638203 71.7891 134 0.0000 2.659137 72.3588 135 0.0000 2.677275 72.8524 136 0.0000 2.704100 73.5823 137 0.0000 2.740121 74.5625 138 0.0000 2.753345 74.9223 139 0.0000 2.867487 78.0283 140 0.0000 2.895163 78.7814 141 0.0000 2.988811 81.3297 142 0.0000 3.103627 84.4540 143 0.0000 3.131703 85.2180 144 0.0000 3.197769 87.0157 145 0.0000 3.217425 87.5506 146 0.0000 3.218233 87.5726 147 0.0000 3.243884 88.2706 148 0.0000 3.350455 91.1705 149 0.0000 3.369931 91.7005 150 0.0000 3.591812 97.7382 151 0.0000 3.702912 100.7614 152 0.0000 4.152893 113.0060 153 0.0000 18.432431 501.5719 154 0.0000 21.641662 588.8996 155 0.0000 21.692400 590.2802 156 0.0000 21.788945 592.9073 157 0.0000 31.480745 856.6346 158 0.0000 43.188460 1175.2177 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.361293 0.000000 1 C : 0.169511 0.000000 2 S : -0.118984 0.000000 3 H : 0.105301 0.000000 4 N : -0.230173 0.000000 5 C : -0.291872 0.000000 6 O : -0.304780 0.000000 7 H : 0.136247 0.000000 8 H : 0.160205 0.000000 9 H : 0.136188 0.000000 10 H : 0.182756 0.000000 11 H : 0.182746 0.000000 12 H : 0.234149 0.000000 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.207359 s : 3.207359 pz : 1.053019 p : 3.120930 px : 0.954759 py : 1.113151 dz2 : 0.008653 d : 0.033004 dxz : 0.006427 dyz : 0.003205 dx2y2 : 0.010543 dxy : 0.004176 1 C s : 3.071846 s : 3.071846 pz : 0.858193 p : 2.649487 px : 0.922688 py : 0.868606 dz2 : 0.033479 d : 0.109156 dxz : 0.023118 dyz : 0.021889 dx2y2 : 0.019458 dxy : 0.011212 2 S s : 5.866580 s : 5.866580 pz : 3.444520 p : 10.187177 px : 3.669167 py : 3.073490 dz2 : 0.008438 d : 0.065228 dxz : 0.012965 dyz : 0.020761 dx2y2 : 0.016819 dxy : 0.006244 3 H s : 0.868845 s : 0.868845 pz : 0.007033 p : 0.025854 px : 0.007016 py : 0.011804 4 N s : 3.303939 s : 3.303939 pz : 1.240834 p : 3.902789 px : 1.149220 py : 1.512735 dz2 : 0.004165 d : 0.023445 dxz : 0.007812 dyz : 0.003227 dx2y2 : 0.004260 dxy : 0.003981 5 C s : 3.257171 s : 3.257171 pz : 1.114728 p : 2.996544 px : 0.810440 py : 1.071376 dz2 : 0.006870 d : 0.038156 dxz : 0.007834 dyz : 0.003824 dx2y2 : 0.011548 dxy : 0.008081 6 O s : 3.830023 s : 3.830023 pz : 1.407592 p : 4.457098 px : 1.581126 py : 1.468380 dz2 : 0.004712 d : 0.017660 dxz : 0.005156 dyz : 0.003730 dx2y2 : 0.001797 dxy : 0.002265 7 H s : 0.843152 s : 0.843152 pz : 0.009601 p : 0.020601 px : 0.004789 py : 0.006211 8 H s : 0.817748 s : 0.817748 pz : 0.010984 p : 0.022047 px : 0.005395 py : 0.005668 9 H s : 0.843116 s : 0.843116 pz : 0.004686 p : 0.020696 px : 0.003694 py : 0.012316 10 H s : 0.796993 s : 0.796993 pz : 0.011265 p : 0.020250 px : 0.004675 py : 0.004311 11 H s : 0.796480 s : 0.796480 pz : 0.004589 p : 0.020774 px : 0.004273 py : 0.011913 12 H s : 0.725655 s : 0.725655 pz : 0.013807 p : 0.040196 px : 0.014853 py : 0.011536 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 2 S s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.314240 0.000000 1 C : 0.038952 0.000000 2 S : 0.208508 0.000000 3 H : -0.000930 0.000000 4 N : -0.123459 0.000000 5 C : -0.084741 0.000000 6 O : -0.263503 0.000000 7 H : 0.071598 0.000000 8 H : 0.090924 0.000000 9 H : 0.070915 0.000000 10 H : 0.091627 0.000000 11 H : 0.098534 0.000000 12 H : 0.115815 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.962795 s : 2.962795 pz : 1.107438 p : 3.284025 px : 1.062402 py : 1.114186 dz2 : 0.016759 d : 0.067419 dxz : 0.013669 dyz : 0.006980 dx2y2 : 0.021571 dxy : 0.008441 1 C s : 2.847028 s : 2.847028 pz : 0.961151 p : 2.884683 px : 1.036732 py : 0.886800 dz2 : 0.068649 d : 0.229338 dxz : 0.052594 dyz : 0.046662 dx2y2 : 0.040160 dxy : 0.021272 2 S s : 5.498255 s : 5.498255 pz : 3.488481 p : 10.221445 px : 3.632083 py : 3.100881 dz2 : 0.008770 d : 0.071791 dxz : 0.015184 dyz : 0.022085 dx2y2 : 0.018274 dxy : 0.007478 3 H s : 0.926810 s : 0.926810 pz : 0.021183 p : 0.074119 px : 0.015720 py : 0.037216 4 N s : 3.086194 s : 3.086194 pz : 1.288602 p : 3.991173 px : 1.211290 py : 1.491281 dz2 : 0.008641 d : 0.046092 dxz : 0.015861 dyz : 0.006294 dx2y2 : 0.007827 dxy : 0.007469 5 C s : 2.874372 s : 2.874372 pz : 1.120457 p : 3.132943 px : 0.913334 py : 1.099152 dz2 : 0.013792 d : 0.077426 dxz : 0.015842 dyz : 0.006600 dx2y2 : 0.024989 dxy : 0.016203 6 O s : 3.565189 s : 3.565189 pz : 1.514806 p : 4.671256 px : 1.657611 py : 1.498839 dz2 : 0.006518 d : 0.027058 dxz : 0.009309 dyz : 0.005481 dx2y2 : 0.002564 dxy : 0.003186 7 H s : 0.870574 s : 0.870574 pz : 0.028427 p : 0.057828 px : 0.012618 py : 0.016783 8 H s : 0.847247 s : 0.847247 pz : 0.032261 p : 0.061829 px : 0.014434 py : 0.015134 9 H s : 0.871213 s : 0.871213 pz : 0.011966 p : 0.057872 px : 0.009374 py : 0.036532 10 H s : 0.845501 s : 0.845501 pz : 0.037606 p : 0.062872 px : 0.012974 py : 0.012292 11 H s : 0.839289 s : 0.839289 pz : 0.011972 p : 0.062177 px : 0.011530 py : 0.038674 12 H s : 0.764534 s : 0.764534 pz : 0.042712 p : 0.119651 px : 0.044314 py : 0.032625 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 2 S s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * 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 C 6.3613 6.0000 -0.3613 3.6836 3.6836 0.0000 1 C 5.8305 6.0000 0.1695 4.1180 4.1180 -0.0000 2 S 16.1190 16.0000 -0.1190 2.0838 2.0838 -0.0000 3 H 0.8947 1.0000 0.1053 0.9796 0.9796 -0.0000 4 N 7.2302 7.0000 -0.2302 3.0175 3.0175 0.0000 5 C 6.2919 6.0000 -0.2919 3.7871 3.7871 -0.0000 6 O 8.3048 8.0000 -0.3048 2.1697 2.1697 -0.0000 7 H 0.8638 1.0000 0.1362 0.9508 0.9508 -0.0000 8 H 0.8398 1.0000 0.1602 0.9934 0.9934 -0.0000 9 H 0.8638 1.0000 0.1362 0.9483 0.9483 -0.0000 10 H 0.8172 1.0000 0.1828 0.9682 0.9682 -0.0000 11 H 0.8173 1.0000 0.1827 0.9597 0.9597 0.0000 12 H 0.7659 1.0000 0.2341 0.9810 0.9810 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 0.8704 B( 0-C , 2-S ) : 0.9786 B( 0-C , 10-H ) : 0.9481 B( 0-C , 11-H ) : 0.9263 B( 1-C , 4-N ) : 1.2263 B( 1-C , 6-O ) : 2.0107 B( 2-S , 3-H ) : 0.9677 B( 4-N , 5-C ) : 0.9025 B( 4-N , 12-H ) : 0.8641 B( 5-C , 7-H ) : 0.9662 B( 5-C , 8-H ) : 0.9554 B( 5-C , 9-H ) : 0.9623 ------------------ HIRSHFELD ANALYSIS ------------------ Total integrated alpha density = 27.998931033 Total integrated beta density = 27.998931033 ATOM CHARGE SPIN VOLUME 0 C -5.167916 0.000000 2.876886 1 C -5.513226 0.000000 1.735869 2 S -15.295571 0.000000 5.015959 3 H -0.855861 0.000000 0.746610 4 N -6.462470 0.000000 1.517892 5 C -5.604191 0.000000 0.829013 6 O -7.643221 0.000000 1.136914 7 H -0.903758 0.000000 0.438032 8 H -0.943236 0.000000 0.349324 9 H -0.916785 0.000000 0.405022 10 H -0.856489 0.000000 0.537329 11 H -0.866037 0.000000 0.584517 12 H -0.893498 0.000000 0.954283 TOTAL -51.922258 0.000000 17.127649 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 7 sec Total time .... 7.096 sec Sum of individual times .... 6.764 sec ( 95.3%) Fock matrix formation .... 5.309 sec ( 74.8%) Coulomb formation .... 2.305 sec ( 43.4% of F) Split-RI-J .... 2.151 sec ( 40.5% of F) XC integration .... 1.269 sec ( 23.9% of F) Basis function eval. .... 0.205 sec ( 16.2% of XC) Density eval. .... 0.379 sec ( 29.9% of XC) XC-Functional eval. .... 0.055 sec ( 4.3% of XC) XC-Potential eval. .... 0.412 sec ( 32.5% of XC) Diagonalization .... 0.363 sec ( 5.1%) Density matrix formation .... 0.028 sec ( 0.4%) Population analysis .... 0.169 sec ( 2.4%) Initial guess .... 0.104 sec ( 1.5%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.092 sec ( 1.3%) DIIS solution .... 0.113 sec ( 1.6%) Grid generation .... 0.679 sec ( 9.6%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.339973470102 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... a2mNm.gbw Electron density file ... a2mNm.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -4.47452 -1.26019 0.54330 Nuclear contribution : 4.29771 1.91183 -1.33975 ----------------------------------------- Total Dipole Moment : -0.17681 0.65165 -0.79645 ----------------------------------------- Magnitude (a.u.) : 1.04414 Magnitude (Debye) : 2.65400 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (8-process run) ---------------------------------------------------------------------------- Number of atoms ... 13 Central differences ... used Number of displacements ... 78 Numerical increment ... 0.005 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >a2mNm.lastscf Integral program output ... >a2mNm.lastint Gradient program output ... >a2mNm.lastgrad Dipole moment program output ... >a2mNm.lastmom <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 80.67 cm**-1 7: 99.31 cm**-1 8: 157.32 cm**-1 9: 183.19 cm**-1 10: 259.20 cm**-1 11: 300.01 cm**-1 12: 401.89 cm**-1 13: 523.68 cm**-1 14: 612.98 cm**-1 15: 649.09 cm**-1 16: 715.86 cm**-1 17: 774.28 cm**-1 18: 860.44 cm**-1 19: 961.88 cm**-1 20: 1073.67 cm**-1 21: 1110.91 cm**-1 22: 1136.70 cm**-1 23: 1168.56 cm**-1 24: 1214.26 cm**-1 25: 1232.66 cm**-1 26: 1388.87 cm**-1 27: 1390.92 cm**-1 28: 1445.57 cm**-1 29: 1453.14 cm**-1 30: 1523.55 cm**-1 31: 1702.67 cm**-1 32: 2594.95 cm**-1 33: 2965.77 cm**-1 34: 3013.81 cm**-1 35: 3021.83 cm**-1 36: 3071.58 cm**-1 37: 3073.12 cm**-1 38: 3450.16 cm**-1 ------------ NORMAL MODES ------------ These modes are the cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 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0.100699 -0.003954 0.005556 0.073301 3 0.007621 0.001668 -0.002872 0.037789 0.012802 -0.095747 4 0.027864 -0.008427 -0.099999 0.017313 0.006599 0.034589 5 0.031092 -0.004788 -0.005851 -0.117934 0.021774 -0.087365 6 0.006528 -0.001156 0.071396 -0.188241 0.011653 0.125387 7 -0.073903 -0.000653 0.029678 -0.042479 0.016195 -0.005566 8 -0.067940 -0.000664 -0.017984 0.048591 -0.021853 0.020499 9 -0.172336 0.017960 0.244055 -0.183214 -0.824319 -0.195191 10 0.018103 0.011251 0.115186 0.022277 -0.227220 -0.120621 11 -0.243431 -0.024376 -0.188971 -0.076972 0.470032 0.249110 12 -0.026082 -0.006497 -0.032509 0.161131 0.017392 -0.158852 13 0.144229 0.042989 -0.221876 -0.092705 -0.058031 0.043134 14 0.088231 0.022706 -0.091235 -0.132363 -0.012687 -0.101756 15 -0.006038 -0.001088 -0.105610 0.194764 0.000424 -0.094820 16 -0.017694 0.005819 0.182511 0.014799 0.011031 -0.132941 17 -0.019970 0.004844 0.027416 0.202751 -0.025452 0.215906 18 0.046648 0.008371 0.016352 0.002221 0.001562 0.093844 19 -0.172133 -0.046427 -0.047156 0.010409 -0.012493 0.123424 20 -0.082427 -0.025787 0.002940 -0.095703 0.022877 -0.183801 21 -0.175544 0.136662 0.118528 0.451613 0.025553 0.066609 22 0.076071 -0.459497 0.323176 0.078308 0.005436 -0.168655 23 -0.148133 0.321916 0.051353 0.284636 -0.011377 0.309272 24 0.040566 -0.072764 -0.062641 -0.009519 0.029153 -0.406010 25 -0.235379 0.505338 0.322006 0.009366 0.071099 -0.254068 26 -0.140777 0.261255 0.062061 0.321596 -0.016654 0.350633 27 0.132471 -0.066943 -0.422852 0.137604 -0.062872 0.093817 28 -0.027221 -0.033143 0.239095 0.031935 0.018546 -0.157659 29 0.140305 -0.568611 0.063345 0.296779 -0.063570 0.309994 30 0.012783 0.006307 0.028884 0.150915 -0.024171 -0.015514 31 0.515309 0.030360 0.309325 0.277714 0.028243 0.006841 32 0.107959 0.006977 0.081378 0.020404 -0.008165 0.070456 33 -0.116470 -0.013969 -0.203221 -0.051165 0.021596 -0.038230 34 0.140076 0.008014 0.045845 0.103105 0.016656 -0.055633 35 0.477737 0.027485 0.302673 0.179658 0.020936 0.116528 36 -0.048408 -0.001026 -0.078998 0.258488 -0.026331 -0.090782 37 0.198797 0.006911 -0.188154 0.017522 0.113885 0.118415 38 0.129462 0.003240 -0.035560 -0.176786 0.094663 -0.131788 12 13 14 15 16 17 0 -0.007361 0.045838 0.279107 -0.054449 -0.156593 0.029819 1 -0.053630 0.111041 0.141774 0.031784 0.195068 -0.021339 2 -0.022517 -0.011663 -0.160292 0.020269 -0.218963 0.159373 3 0.145909 -0.020703 0.131774 -0.032957 -0.021882 0.039978 4 -0.086275 0.203965 -0.050930 0.053247 -0.161036 -0.107663 5 0.207838 0.103266 -0.055619 0.038859 -0.049882 -0.064904 6 -0.215000 0.014355 -0.011604 0.015030 0.060011 -0.002150 7 0.110834 -0.031210 -0.003336 -0.003578 -0.059969 0.016579 8 -0.176488 0.015271 0.017062 0.008043 0.088657 -0.015776 9 -0.012572 0.062779 -0.146838 -0.193467 -0.328186 -0.419832 10 0.147935 0.111597 0.015937 0.014670 0.190105 0.286663 11 -0.249866 -0.254321 -0.016784 -0.024178 -0.375172 -0.519228 12 -0.083406 -0.015718 -0.098264 0.007931 0.018528 -0.016989 13 -0.108284 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0.033658 30 -0.238393 -0.148385 0.372340 -0.115626 -0.105974 0.137424 31 -0.217057 -0.427696 0.242983 -0.185176 -0.013701 -0.418951 32 -0.078274 0.008861 -0.146618 0.035731 -0.162267 0.268014 33 -0.017214 0.400240 0.170886 0.045119 -0.395066 -0.055393 34 -0.004531 0.148647 0.125298 0.052566 0.253184 0.078962 35 -0.269964 -0.472442 -0.002410 -0.169819 -0.393805 -0.329980 36 -0.152797 -0.107019 -0.137886 0.161187 0.038712 -0.054772 37 -0.160759 0.365775 -0.502918 -0.799874 0.202490 0.080279 38 0.194112 0.203169 -0.201315 -0.438909 0.176821 -0.000724 18 19 20 21 22 23 0 0.177454 -0.025269 0.194733 -0.000260 -0.002611 0.022980 1 -0.007174 0.149448 0.055419 -0.013212 0.001120 -0.001262 2 0.062472 0.081398 -0.052556 -0.003035 -0.005023 0.021969 3 -0.114737 0.012469 -0.248453 0.004663 -0.037468 -0.009822 4 -0.004300 -0.116385 -0.125238 0.000007 -0.003222 -0.070843 5 -0.071507 -0.058464 0.105432 -0.001978 0.012514 -0.020526 6 -0.012684 -0.011178 -0.003858 0.000721 0.000014 0.000361 7 0.016188 -0.017101 0.004131 0.002560 0.000723 0.009289 8 -0.019055 -0.031479 0.003271 0.004273 -0.003301 0.014925 9 -0.085552 0.433716 -0.040106 -0.035720 0.003504 -0.106034 10 0.065727 -0.341667 0.034335 0.032583 -0.004241 0.100440 11 -0.112589 0.580727 -0.053163 -0.052587 0.006898 -0.157938 12 0.062461 -0.003933 -0.317485 0.001226 0.090885 0.040542 13 -0.088541 0.020775 -0.055785 0.063205 -0.045765 0.004304 14 0.187104 0.010768 0.036787 0.028927 0.113178 -0.004204 15 -0.058053 0.000847 0.345407 0.007344 -0.055027 -0.037812 16 -0.045458 -0.005721 0.072473 -0.124199 0.055325 0.022038 17 0.069758 -0.004172 -0.065910 -0.062880 -0.126903 -0.005140 18 -0.057615 -0.004105 0.025992 -0.001545 -0.019463 -0.007302 19 0.076219 0.022754 0.024003 0.001809 0.029858 0.013436 20 -0.149101 0.010508 -0.028095 0.001199 -0.063892 -0.004706 21 -0.380556 0.037208 0.404789 0.552353 0.366183 -0.054475 22 0.056920 0.025193 0.053209 0.332303 -0.148609 -0.065967 23 -0.134281 -0.005555 -0.015429 -0.068804 0.176437 0.032877 24 0.431728 -0.001761 0.197909 -0.049493 -0.597636 -0.073769 25 0.145189 0.015644 0.047483 0.257699 -0.150849 -0.053199 26 -0.157231 0.006538 0.012231 0.134811 0.135360 -0.012908 27 -0.389036 -0.036888 0.318642 -0.611684 0.324473 0.115464 28 -0.007789 0.002244 0.074930 0.005959 0.023914 -0.001824 29 -0.160633 0.019296 0.030729 0.250373 0.269848 -0.005857 30 0.338285 -0.096138 -0.035073 -0.106549 0.199975 -0.693285 31 -0.073954 -0.316387 0.107463 0.043189 -0.030339 0.110386 32 0.130189 0.135804 -0.152517 -0.054005 0.077705 -0.275990 33 0.243951 0.270547 0.235279 0.076034 0.027772 0.535694 34 -0.005301 0.174244 0.028203 -0.034387 -0.006295 -0.104262 35 0.011228 -0.269942 0.058806 0.050430 0.016245 0.171349 36 0.235536 0.011058 -0.435231 0.019644 -0.145470 0.111212 37 0.003337 0.008993 -0.114435 0.011470 -0.178732 0.042508 38 0.072384 -0.005646 0.105341 -0.008118 0.286782 -0.049053 24 25 26 27 28 29 0 -0.126168 0.092357 -0.040622 -0.003294 -0.005846 -0.000580 1 -0.008730 -0.023803 -0.046959 -0.008290 -0.000304 -0.001063 2 -0.010568 0.065390 0.039436 0.008117 0.000646 -0.000703 3 0.175283 0.066987 -0.007210 -0.027049 0.044216 0.005123 4 0.053981 0.040425 -0.003897 0.003075 0.021491 0.002355 5 -0.103612 -0.031495 -0.000101 -0.015159 -0.026188 -0.003697 6 0.005341 -0.004048 0.000850 0.000285 0.000467 0.000087 7 0.006079 -0.008500 -0.002514 -0.000445 0.000071 0.000001 8 0.004666 0.001228 0.002365 0.000450 -0.000036 0.000048 9 -0.051119 0.062531 -0.001448 -0.000807 0.000459 -0.000064 10 0.051893 -0.052896 -0.007841 -0.001428 -0.000334 0.000686 11 -0.081480 0.087454 0.008633 0.000959 0.000284 -0.000998 12 -0.064818 -0.001377 -0.010174 0.010514 -0.049299 -0.007479 13 -0.036492 -0.015971 -0.002256 -0.002557 -0.021812 0.009258 14 0.053307 0.029439 0.002744 0.007559 0.022958 0.008816 15 0.076728 0.018360 -0.019758 0.108770 0.028333 -0.002226 16 -0.006689 -0.001438 -0.000106 0.021733 0.028211 0.050139 17 0.040170 0.006384 -0.003465 -0.012358 -0.061171 0.017021 18 -0.039131 -0.039182 0.006612 0.013454 -0.004594 -0.000635 19 0.014615 0.013939 -0.003009 -0.007919 -0.002956 0.001104 20 -0.029493 -0.042067 0.006879 0.018602 0.003855 0.001600 21 -0.106847 -0.019961 0.089517 -0.439306 -0.176513 0.357113 22 0.011682 -0.007201 -0.005842 -0.061186 -0.572628 -0.205431 23 -0.040284 -0.002751 0.046218 -0.196863 0.210747 0.293438 24 0.116648 0.003689 0.098297 -0.580846 0.158553 0.105824 25 0.003002 -0.004938 0.039211 -0.228431 0.159707 -0.629912 26 0.018064 0.015265 -0.057861 0.296912 -0.072600 -0.336752 27 -0.080622 -0.026970 0.091804 -0.453488 -0.183041 -0.391928 28 0.002179 0.001995 -0.013354 0.093359 0.100071 0.064834 29 -0.051984 0.004685 0.037937 -0.113510 0.638289 -0.246674 30 0.069641 -0.543207 0.194115 0.030389 -0.026030 -0.002133 31 -0.010299 0.151187 0.668829 0.126937 -0.034878 -0.004236 32 0.060852 -0.214504 -0.022726 -0.007752 -0.000194 -0.000420 33 0.483071 -0.585596 0.288714 0.053980 -0.023888 -0.006253 34 -0.124787 0.153201 0.059020 0.013027 -0.004075 -0.001708 35 0.157052 -0.337296 -0.617261 -0.119302 0.027904 0.005990 36 -0.578382 -0.238164 0.053772 0.086851 0.198758 0.021062 37 -0.311384 -0.151234 0.026277 0.036273 0.111272 0.016719 38 0.398608 0.186771 -0.044877 -0.043897 -0.150253 -0.014429 30 31 32 33 34 35 0 0.014720 0.022019 -0.000151 0.000083 -0.024766 0.000079 1 0.004621 -0.004018 0.001067 0.000176 -0.060239 -0.000364 2 -0.005116 0.030306 0.000743 -0.000071 0.024749 -0.000312 3 -0.127947 -0.340494 0.000038 0.000561 0.000543 0.000119 4 -0.051851 0.258667 -0.000016 0.001322 -0.000921 -0.000419 5 0.056909 -0.589324 0.000235 -0.002268 0.001071 -0.000137 6 -0.000843 0.002739 -0.000389 -0.000038 0.000109 -0.000012 7 -0.000203 -0.001294 -0.027898 0.000019 -0.000343 -0.000026 8 0.000240 0.002829 -0.014583 0.000034 -0.000140 -0.000010 9 -0.001639 0.003248 0.013320 0.000203 -0.000748 -0.000025 10 0.000977 0.007656 0.886117 -0.000941 0.011333 0.000415 11 -0.000368 -0.005918 0.461923 -0.000559 0.001945 0.000180 12 0.133700 0.015662 -0.000034 -0.001758 0.000141 -0.000071 13 0.083363 -0.053235 0.000123 -0.000876 0.000373 0.000618 14 -0.119721 0.106277 0.000037 0.001159 -0.000544 0.000282 15 -0.007716 -0.033473 0.000013 -0.041273 -0.000371 0.009949 16 -0.012379 0.004857 0.000028 -0.013830 0.000161 -0.082884 17 0.022457 -0.019021 0.000041 0.022465 -0.000320 -0.042575 18 0.024281 0.239291 -0.000092 0.000370 -0.000098 -0.000025 19 -0.001535 -0.137231 0.000022 -0.000222 0.000209 0.000093 20 0.009878 0.324397 -0.000146 0.000508 -0.000252 -0.000018 21 -0.230881 0.209635 0.000059 0.233503 0.000532 -0.238681 22 -0.289004 0.060115 -0.000472 -0.316275 -0.000981 0.300090 23 0.083362 0.073826 -0.000975 -0.542600 -0.001917 0.566356 24 0.219683 0.095931 0.000021 0.192855 0.003397 0.015051 25 0.066099 0.061141 -0.000086 -0.136390 -0.002600 -0.029286 26 -0.070622 -0.085144 0.000266 0.321474 0.006046 0.009546 27 -0.278563 0.226636 0.000056 0.087738 -0.000295 0.105584 28 0.043722 -0.042691 0.000453 0.616580 0.000603 0.711418 29 0.253990 0.023585 -0.000066 -0.038380 -0.000218 -0.070549 30 0.057937 -0.199123 0.002309 -0.001603 0.177059 -0.000938 31 0.049373 -0.085294 0.002209 0.000500 -0.107265 0.000550 32 0.002895 -0.069037 -0.003589 0.002397 -0.472138 0.002759 33 0.050633 -0.078534 -0.001047 -0.000676 0.107798 0.000219 34 0.006331 0.006424 -0.014760 -0.003513 0.827946 0.002693 35 -0.034128 0.042858 -0.001904 -0.000846 0.179060 0.000381 36 -0.592514 -0.166885 0.000783 -0.008130 0.001427 -0.000360 37 -0.294794 -0.140482 -0.001057 0.002059 0.000209 0.001832 38 0.379349 0.191932 -0.002166 -0.006544 -0.000604 0.000661 36 37 38 0 0.003607 -0.019684 0.000053 1 -0.010009 0.051816 -0.000323 2 -0.013249 0.072282 -0.000343 3 0.000328 0.000727 -0.000815 4 -0.000076 0.000159 0.001015 5 -0.000271 0.002181 -0.001996 6 0.000051 -0.000023 0.000109 7 -0.000048 0.000313 0.000008 8 0.000021 -0.000123 -0.000048 9 -0.000450 0.002252 -0.000137 10 0.002055 -0.011489 0.000782 11 0.000555 -0.003329 0.000110 12 -0.000520 -0.000232 -0.047308 13 0.000188 0.000430 0.020465 14 -0.000498 -0.000734 -0.051696 15 0.026010 0.004972 0.000598 16 -0.037254 -0.007271 0.000227 17 0.077727 0.014327 -0.000284 18 -0.000260 -0.000276 0.000439 19 -0.000105 0.000073 -0.000806 20 0.000206 -0.000650 0.001555 21 0.093761 0.016405 0.000663 22 -0.131304 -0.023464 -0.001556 23 -0.203990 -0.036075 -0.002219 24 -0.444147 -0.082761 0.014311 25 0.307088 0.056795 -0.004329 26 -0.723261 -0.134186 0.012507 27 0.040428 0.007529 -0.000326 28 0.272491 0.054154 0.002396 29 -0.007272 -0.001780 -0.000052 30 -0.054613 0.298985 -0.002141 31 0.025740 -0.141113 0.001724 32 0.141173 -0.776325 0.003105 33 0.013990 -0.071427 -0.000529 34 0.095054 -0.483114 0.001251 35 0.017197 -0.086840 0.000067 36 0.003954 0.004008 0.637065 37 -0.006456 -0.001547 -0.283061 38 0.013514 0.004982 0.712932 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 80.67 8.354807 ( -1.028075 2.417568 1.205501) 7: 99.31 0.383120 ( 0.112932 0.521839 0.313129) 8: 157.32 6.041798 ( -0.960935 2.103438 0.833037) 9: 183.19 6.051995 ( 1.738333 1.147507 1.308977) 10: 259.20 24.329343 ( -3.794655 1.830862 2.564737) 11: 300.01 18.873644 ( -3.488601 -1.306197 2.235432) 12: 401.89 6.772609 ( -2.547434 -0.529410 0.053997) 13: 523.68 15.069744 ( -0.824324 3.730799 0.686568) 14: 612.98 6.853360 ( 0.278393 -1.100978 -2.358751) 15: 649.09 33.606724 ( 0.471053 -4.946502 -2.986127) 16: 715.86 23.147995 ( -4.099004 1.771101 -1.791469) 17: 774.28 2.561100 ( 1.319310 -0.410359 0.807543) 18: 860.44 5.331033 ( 1.429359 0.757752 -1.647354) 19: 961.88 11.049838 ( -0.960553 -2.266983 -2.233375) 20: 1073.67 1.184839 ( -0.952682 -0.222146 0.477376) 21: 1110.91 0.518822 ( -0.023054 -0.603088 0.393160) 22: 1136.70 31.513768 ( -3.890197 -2.096506 3.461907) 23: 1168.56 10.613821 ( -0.700920 -1.167447 2.959662) 24: 1214.26 35.181893 ( 4.203816 3.083905 -2.828313) 25: 1232.66 12.861709 ( 2.873559 -1.377522 1.645236) 26: 1388.87 17.901070 ( 3.405833 2.050693 -1.447769) 27: 1390.92 24.362840 ( -1.001115 2.066261 -4.369345) 28: 1445.57 49.124842 ( 6.864739 1.255217 -0.651633) 29: 1453.14 9.404191 ( 1.156572 -2.518839 -1.312243) 30: 1523.55 167.140383 (-10.338874 -4.195809 6.530180) 31: 1702.67 249.519802 ( -4.122652 6.548239 -13.771134) 32: 2594.95 3.538200 ( -0.362435 -1.626530 -0.872491) 33: 2965.77 59.682998 ( -6.052490 -2.675885 3.986226) 34: 3013.81 1.483777 ( 0.421203 -0.944933 0.643014) 35: 3021.83 25.596855 ( 0.380616 -4.474416 -2.330577) 36: 3071.58 1.686792 ( 1.034817 -0.295361 0.727124) 37: 3073.12 0.042302 ( -0.077520 -0.077697 -0.173942) 38: 3450.16 76.597725 ( 7.744899 -1.631075 3.735486) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 33 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 105.15 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes) are not treated as such but are treated as vibrations and this may case some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strinctly harmonic ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excietd vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -646.33997340 Eh Zero point energy ... 0.09935658 Eh 62.35 kcal/mol Thermal vibrational correction ... 0.00487790 Eh 3.06 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -646.23290638 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00771044 Eh 4.84 kcal/mol Non-thermal (ZPE) correction 0.09935658 Eh 62.35 kcal/mol ----------------------------------------------------------------------- Total correction 0.10706702 Eh 67.19 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -646.23290638 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -646.23196217 Eh ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00895087 Eh 5.62 kcal/mol Rotational entropy ... 0.01216064 Eh 7.63 kcal/mol Translational entropy ... 0.01894243 Eh 11.89 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04005394 Eh 25.13 kcal/mol CAUTION: The rotational entropy is not quite correctly treated here because it includes a symmetry number that is not yet correctly implemented in ORCA! For a nonlinear molecule the correct rotational entropy is: S(rot) = R*(ln(qrot/sn)+1.5) R = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K qrot = 262543.5514932 sn is the rotational symmetry number. We have assumed 3 here if it is different for your molecule then you should correct the printed rotational entropy by manually evaluating the equation as given above For convenience we print out the resulting values for sn=1 - 12: sn= 1 qrot/sn= 262543.5515 T*S(rot)= 8.28 kcal/mol T*S(tot)= 25.79 kcal/mol sn= 2 qrot/sn= 131271.7757 T*S(rot)= 7.87 kcal/mol T*S(tot)= 25.37 kcal/mol sn= 3 qrot/sn= 87514.5172 T*S(rot)= 7.63 kcal/mol T*S(tot)= 25.13 kcal/mol sn= 4 qrot/sn= 65635.8879 T*S(rot)= 7.46 kcal/mol T*S(tot)= 24.96 kcal/mol sn= 5 qrot/sn= 52508.7103 T*S(rot)= 7.33 kcal/mol T*S(tot)= 24.83 kcal/mol sn= 6 qrot/sn= 43757.2586 T*S(rot)= 7.22 kcal/mol T*S(tot)= 24.72 kcal/mol sn= 7 qrot/sn= 37506.2216 T*S(rot)= 7.13 kcal/mol T*S(tot)= 24.63 kcal/mol sn= 8 qrot/sn= 32817.9439 T*S(rot)= 7.05 kcal/mol T*S(tot)= 24.55 kcal/mol sn= 9 qrot/sn= 29171.5057 T*S(rot)= 6.98 kcal/mol T*S(tot)= 24.48 kcal/mol sn=10 qrot/sn= 26254.3551 T*S(rot)= 6.92 kcal/mol T*S(tot)= 24.42 kcal/mol sn=11 qrot/sn= 23867.5956 T*S(rot)= 6.86 kcal/mol T*S(tot)= 24.36 kcal/mol sn=12 qrot/sn= 21878.6293 T*S(rot)= 6.81 kcal/mol T*S(tot)= 24.31 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -646.23196217 Eh Total entropy correction ... -0.04005394 Eh -25.13 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -646.27201611 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.06795730 Eh 42.64 kcal/mol Total Time for Numerical Frequencies : 1045.241 sec Timings for individual modules: Sum of individual times ... 532.496 sec (= 8.875 min) GTO integral calculation ... 60.705 sec (= 1.012 min) 11.4 % SCF iterations ... 314.368 sec (= 5.239 min) 59.0 % SCF Gradient evaluation ... 148.586 sec (= 2.476 min) 27.9 % Geometry relaxation ... 8.837 sec (= 0.147 min) 1.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 26 minutes 10 seconds 204 msec ------------------------------------------------------------------------------ ORCA CHELPG CHARGES GENERATION ------------------------------------------------------------------------------ GBW file ... a2mNm.gbw Reading the GBW file ... done Grid spacing ... 0.300000 Point Cut-Off ... 2.800000 Van-der-Waals Radii ... COSMO Total charge ... 0 Number of points X direction ... 35 Number of points Y direction ... 29 Number of points Z direction ... 29 Maximum number of possible points ... 29435 Final number of points ... 9682 CHELPG Charges -------------------------------- 0 C : -0.365486 1 C : 0.543403 2 S : -0.259733 3 H : 0.189108 4 N : -0.238840 5 C : -0.234810 6 O : -0.541684 7 H : 0.103442 8 H : 0.137071 9 H : 0.097229 10 H : 0.156871 11 H : 0.211288 12 H : 0.202142 -------------------------------- Total charge: 0.000000 -------------------------------- CHELPG charges calculated... Timings for individual parts in CHELPG calculation: Grid generation ... 0.006 sec (= 0.000 min) Potential calculation ... 9.028 sec (= 0.150 min) Fit to the potential ... 0.028 sec (= 0.000 min) ------------------------------------------------------------------------------