***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR 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, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, 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) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel 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 ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-TZVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = CHDyl.inp | 1> #CHD Reference Calculation | 2> !UKS Opt Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-TZVP def2/J KDIIS SOSCF TightSCF Pal8 KeepDens | 3> | 4> %SCF | 5> SOSCFStart 0.000333 | 6> end | 7> | 8> * xyz 0 2 | 9> H -0.07693 -0.81599 0.13110 | 10> C 0.02533 0.26364 0.09105 | 11> C 1.32124 0.82386 0.06512 | 12> C -1.14412 1.05617 0.06022 | 13> C 1.48394 2.22654 0.01695 | 14> C -1.04464 2.46441 0.01339 | 15> C 0.29307 3.13104 0.00613 | 16> H 0.35054 3.75614 0.87264 | 17> H 0.34392 3.65872 -0.92332 | 18> H -2.07239 0.60539 0.07194 | 19> H -1.90238 3.03751 -0.01605 | 20> H 2.43316 2.63054 -0.01101 | 21> H 2.14966 0.20866 0.08136 | 22> ** ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Z-matrix 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 .... 29 The number of degrees of freedom .... 33 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,H 0) 1.0852 0.366504 2. B(C 2,C 1) 1.4121 0.576169 3. B(C 3,C 1) 1.4130 0.574100 4. B(C 4,C 2) 1.4129 0.574373 5. B(C 5,C 3) 1.4125 0.575175 6. B(C 6,C 5) 1.4946 0.425412 7. B(C 6,C 4) 1.4955 0.424111 8. B(H 7,C 6) 1.0700 0.387559 9. B(H 8,C 6) 1.0700 0.387548 10. B(H 9,C 3) 1.0320 0.445613 11. B(H 10,C 5) 1.0320 0.445610 12. B(H 11,C 4) 1.0320 0.445620 13. B(H 12,C 2) 1.0320 0.445621 14. A(H 0,C 1,C 2) 118.8071 0.349603 15. A(H 0,C 1,C 3) 118.7383 0.349391 16. A(C 2,C 1,C 3) 122.4539 0.422530 17. A(C 4,C 2,H 12) 119.9941 0.361199 18. A(C 1,C 2,H 12) 119.9942 0.361391 19. A(C 1,C 2,C 4) 120.0117 0.422566 20. A(C 1,C 3,H 9) 119.9465 0.361168 21. A(C 1,C 3,C 5) 120.1063 0.422399 22. A(C 5,C 3,H 9) 119.9472 0.361284 23. A(C 2,C 4,C 6) 120.5972 0.400216 24. A(C 2,C 4,H 11) 119.7015 0.361198 25. A(C 6,C 4,H 11) 119.7013 0.343140 26. A(C 3,C 5,C 6) 120.5212 0.400531 27. A(C 6,C 5,H 10) 119.7395 0.343315 28. A(C 3,C 5,H 10) 119.7393 0.361283 29. A(H 7,C 6,H 8) 114.3802 0.297665 30. A(C 5,C 6,H 8) 105.4686 0.335405 31. A(C 4,C 6,H 8) 105.4690 0.335234 32. A(C 5,C 6,H 7) 107.7404 0.335407 33. A(C 4,C 6,H 7) 107.7411 0.335236 34. A(C 4,C 6,C 5) 116.2902 0.379771 35. D(C 4,C 2,C 1,H 0) -179.8134 0.022794 36. D(C 4,C 2,C 1,C 3) 0.5028 0.022794 37. D(H 12,C 2,C 1,H 0) 0.1863 0.022794 38. D(H 12,C 2,C 1,C 3) -179.4974 0.022794 39. D(C 5,C 3,C 1,C 2) -0.5713 0.022623 40. D(H 9,C 3,C 1,C 2) 179.4289 0.022623 41. D(H 9,C 3,C 1,H 0) -0.2551 0.022623 42. D(C 5,C 3,C 1,H 0) 179.7447 0.022623 43. D(H 11,C 4,C 2,H 12) 0.5868 0.022646 44. D(H 11,C 4,C 2,C 1) -179.4135 0.022646 45. D(C 6,C 4,C 2,H 12) -179.4126 0.022646 46. D(C 6,C 4,C 2,C 1) 0.5871 0.022646 47. D(H 10,C 5,C 3,C 1) 179.5462 0.022712 48. D(C 6,C 5,C 3,H 9) 179.5464 0.022712 49. D(C 6,C 5,C 3,C 1) -0.4534 0.022712 50. D(H 10,C 5,C 3,H 9) -0.4540 0.022712 51. D(H 8,C 6,C 5,H 10) -62.1103 0.013373 52. D(H 7,C 6,C 5,H 10) 60.4522 0.013373 53. D(H 7,C 6,C 5,C 3) -119.5482 0.013373 54. D(C 4,C 6,C 5,H 10) -178.5580 0.013373 55. D(C 4,C 6,C 5,C 3) 1.4416 0.013373 56. D(H 8,C 6,C 4,H 11) 62.0437 0.013293 57. D(H 8,C 6,C 4,C 2) -117.9569 0.013293 58. D(H 7,C 6,C 4,H 11) -60.5194 0.013293 59. D(H 7,C 6,C 4,C 2) 119.4800 0.013293 60. D(H 8,C 6,C 5,C 3) 117.8893 0.013373 61. D(C 5,C 6,C 4,H 11) 178.4912 0.013293 62. D(C 5,C 6,C 4,C 2) -1.5095 0.013293 ----------------------------------------------------------------- Number of atoms .... 13 Number of degrees of freedom .... 62 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.076930 -0.815990 0.131100 C 0.025330 0.263640 0.091050 C 1.321240 0.823860 0.065120 C -1.144120 1.056170 0.060220 C 1.483940 2.226540 0.016950 C -1.044640 2.464410 0.013390 C 0.293070 3.131040 0.006130 H 0.350540 3.756140 0.872640 H 0.343920 3.658720 -0.923320 H -2.072390 0.605390 0.071940 H -1.902380 3.037510 -0.016050 H 2.433160 2.630540 -0.011010 H 2.149660 0.208660 0.081360 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.145377 -1.541998 0.247743 1 C 6.0000 0 12.011 0.047867 0.498207 0.172060 2 C 6.0000 0 12.011 2.496782 1.556870 0.123059 3 C 6.0000 0 12.011 -2.162073 1.995872 0.113799 4 C 6.0000 0 12.011 2.804240 4.207551 0.032031 5 C 6.0000 0 12.011 -1.974084 4.657060 0.025303 6 C 6.0000 0 12.011 0.553822 5.916808 0.011584 7 H 1.0000 0 1.008 0.662425 7.098076 1.649051 8 H 1.0000 0 1.008 0.649915 6.913979 -1.744822 9 H 1.0000 0 1.008 -3.916250 1.144021 0.135947 10 H 1.0000 0 1.008 -3.594977 5.740062 -0.030330 11 H 1.0000 0 1.008 4.598006 4.971000 -0.020806 12 H 1.0000 0 1.008 4.062269 0.394310 0.153748 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.085201385458 0.00000000 0.00000000 C 2 1 0 1.412055785513 118.80708971 0.00000000 C 2 1 3 1.413034887149 118.73826287 179.69567719 C 3 2 1 1.412905807653 120.01167615 180.18660943 C 4 2 1 1.412525828755 120.10629914 179.74467870 C 6 4 2 1.494629154205 120.52123953 359.54655926 H 7 6 4 1.069996444387 107.74037621 240.45179804 H 7 6 4 1.070004302515 105.46855426 117.88928666 H 4 2 1 1.032000561870 119.94652216 359.74488150 H 6 4 2 1.032002049998 119.73929758 179.54615482 H 5 3 2 1.031996303288 119.70147652 180.58648256 H 3 2 1 1.031995384680 119.99417927 0.18633312 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.050733418668 0.00000000 0.00000000 C 2 1 0 2.668398720438 118.80708971 0.00000000 C 2 1 3 2.670248954388 118.73826287 179.69567719 C 3 2 1 2.670005029491 120.01167615 180.18660943 C 4 2 1 2.669286973437 120.10629914 179.74467870 C 6 4 2 2.824439773222 120.52123953 359.54655926 H 7 6 4 2.022000244160 107.74037621 240.45179804 H 7 6 4 2.022015093870 105.46855426 117.88928666 H 4 2 1 1.950198431987 119.94652216 359.74488150 H 6 4 2 1.950201244141 119.73929758 179.54615482 H 5 3 2 1.950190384433 119.70147652 180.58648256 H 3 2 1 1.950188648515 119.99417927 0.18633312 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7H basis set group => 1 Atom 8H basis set group => 1 Atom 9H basis set group => 1 Atom 10H basis set group => 1 Atom 11H basis set group => 1 Atom 12H basis set group => 1 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7H basis set group => 1 Atom 8H basis set group => 1 Atom 9H basis set group => 1 Atom 10H basis set group => 1 Atom 11H basis set group => 1 Atom 12H basis set group => 1 ************************************************************ * 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 ... 162 # of primitive gaussian functions ... 332 # of contracted shells ... 94 # of contracted basis functions ... 228 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 200 # of primitive gaussian functions ... 532 # of contracted shells ... 125 # of contracted aux-basis functions ... 371 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.63 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) 4326 of 4465 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.001 sec) Storage of shell pair data ... done ( 0.010 sec) Shell pair data done in ( 0.011 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.251 sec ( 0.004 min) One electron matrix time ... 0.029 sec ( 0.000 min) = 11.5% Schwartz matrix evaluation time ... 0.182 sec ( 0.003 min) = 72.4% Two index repulsion integral time ... 0.003 sec ( 0.000 min) = 1.4% Cholesky decomposition of V ... 0.002 sec ( 0.000 min) = 0.9% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * 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 .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 371 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... CHDyl Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 2 Number of Electrons NEL .... 43 Basis Dimension Dim .... 228 Nuclear Repulsion ENuc .... 209.7711970483 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.924e-05 Time for diagonalization ... 0.008 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.004 sec Total time needed ... 0.012 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) ... 15494 ( 0.0 sec) # of grid points (after weights+screening) ... 14459 ( 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 0.0 sec Total number of grid points ... 14459 Total number of batches ... 232 Average number of points per batch ... 62 Average number of grid points per atom ... 1112 Average number of shells per batch ... 65.13 (69.29%) Average number of basis functions per batch ... 164.93 (72.34%) Average number of large shells per batch ... 52.67 (80.86%) Average number of large basis fcns per batch ... 133.40 (80.88%) Maximum spatial batch extension ... 18.14, 17.07, 15.06 au Average spatial batch extension ... 0.56, 0.52, 0.56 au Time for grid setup = 0.049 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 = 42.998829113 EX = -28.665955390 EC = -1.403089468 EX+EC = -30.069044858 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 ( 0.2 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 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) ... 5720 ( 0.0 sec) # of grid points (after weights+screening) ... 5378 ( 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 0.0 sec Total number of grid points ... 5378 Total number of batches ... 92 Average number of points per batch ... 58 Average number of grid points per atom ... 414 Average number of shells per batch ... 69.85 (74.30%) Average number of basis functions per batch ... 178.77 (78.41%) Average number of large shells per batch ... 58.46 (83.70%) Average number of large basis fcns per batch ... 149.54 (83.65%) Maximum spatial batch extension ... 12.45, 13.00, 16.21 au Average spatial batch extension ... 0.71, 0.89, 1.10 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 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) ... 7288 ( 0.0 sec) # of grid points (after weights+screening) ... 6843 ( 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 0.0 sec Total number of grid points ... 6843 Total number of batches ... 113 Average number of points per batch ... 60 Average number of grid points per atom ... 526 Average number of shells per batch ... 69.44 (73.87%) Average number of basis functions per batch ... 178.06 (78.10%) Average number of large shells per batch ... 57.44 (82.72%) Average number of large basis fcns per batch ... 147.19 (82.66%) Maximum spatial batch extension ... 13.42, 14.29, 18.42 au Average spatial batch extension ... 0.65, 0.71, 0.89 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 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) ... 13484 ( 0.0 sec) # of grid points (after weights+screening) ... 12614 ( 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 0.0 sec Total number of grid points ... 12614 Total number of batches ... 204 Average number of points per batch ... 61 Average number of grid points per atom ... 970 Average number of shells per batch ... 66.37 (70.61%) Average number of basis functions per batch ... 169.11 (74.17%) Average number of large shells per batch ... 53.70 (80.92%) Average number of large basis fcns per batch ... 135.70 (80.25%) Maximum spatial batch extension ... 18.44, 15.88, 14.97 au Average spatial batch extension ... 0.60, 0.54, 0.61 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.204 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 375 GEPOL Volume ... 760.8839 GEPOL Surface-area ... 444.7565 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -232.2626838041 0.000000000000 0.00536923 0.00015855 0.0863562 0.073514365 1 -232.2845898587 -0.021906054643 0.00852290 0.00021556 0.0780898 0.063326802 2 -232.2984399633 -0.013850104573 0.01125200 0.00030804 0.0616861 0.050548729 3 -232.3144451282 -0.016005164892 0.01393368 0.00040157 0.0361751 0.030447599 4 -232.3250137537 -0.010568625494 0.00625094 0.00014610 0.0022538 0.001597752 5 -232.3251270888 -0.000113335123 0.00070293 0.00002331 0.0005649 0.000810610 6 -232.3251331350 -0.000006046185 0.00036070 0.00000841 0.0005467 0.000649151 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 7 -232.32514187 -0.0000087368 0.000304 0.000304 0.000160 0.000005 *** Restarting incremental Fock matrix formation *** 8 -232.32514478 -0.0000029082 0.000345 0.001555 0.000386 0.000006 9 -232.32514232 0.0000024587 0.000631 0.000919 0.000202 0.000004 10 -232.32514568 -0.0000033545 0.000036 0.000171 0.000033 0.000001 11 -232.32514569 -0.0000000122 0.000032 0.000100 0.000020 0.000000 12 -232.32514572 -0.0000000356 0.000007 0.000053 0.000011 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 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) ... 61030 ( 0.0 sec) # of grid points (after weights+screening) ... 56263 ( 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 ... 0.2 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 56263 Total number of batches ... 887 Average number of points per batch ... 63 Average number of grid points per atom ... 4328 Average number of shells per batch ... 60.54 (64.40%) Average number of basis functions per batch ... 152.59 (66.93%) Average number of large shells per batch ... 48.21 (79.63%) Average number of large basis fcns per batch ... 120.29 (78.84%) Maximum spatial batch extension ... 15.54, 19.26, 38.88 au Average spatial batch extension ... 0.35, 0.35, 0.45 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... 0.000421076 Integrated number of electrons ... 42.999997674 Previous integrated no of electrons ... 43.006869204 Old exchange energy = -3.903927019 Eh New exchange energy = -3.903934679 Eh Exchange energy change after final integration = -0.000007659 Eh Total energy after final integration = -232.324732298 Eh Final COS-X integration done in = 1.582 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.32473230 Eh -6321.87736 eV Components: Nuclear Repulsion : 209.77119705 Eh 5708.16447 eV Electronic Energy : -442.09592935 Eh -12030.04183 eV One Electron Energy: -727.72447960 Eh -19802.38982 eV Two Electron Energy: 285.62855025 Eh 7772.34799 eV CPCM Dielectric : -0.00514812 Eh -0.14009 eV Virial components: Potential Energy : -463.69363825 Eh -12617.74537 eV Kinetic Energy : 231.36890595 Eh 6295.86801 eV Virial Ratio : 2.00413118 DFT components: N(Alpha) : 22.000003948133 electrons N(Beta) : 20.999993726304 electrons N(Total) : 42.999997674436 electrons E(X) : -29.120374581111 Eh E(C) : -1.663752050739 Eh E(XC) : -30.784126631850 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.02710672 Charge-correction : -0.00001688 Eh -0.00046 eV Free-energy (cav+disp) : 0.00344762 Eh 0.09381 eV Corrected G(solv) : -232.32130157 Eh -6321.78401 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.7255e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0190e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.2727e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1793e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (CHDyl.gbw) **** **** DENSITY FILE WAS UPDATED (CHDyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHDyl.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 : 0.779386 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.029386 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.038135 -273.1515 1 1.0000 -10.037934 -273.1461 2 1.0000 -10.034308 -273.0474 3 1.0000 -10.033124 -273.0152 4 1.0000 -10.032259 -272.9917 5 1.0000 -10.032205 -272.9902 6 1.0000 -0.813070 -22.1248 7 1.0000 -0.724480 -19.7141 8 1.0000 -0.716319 -19.4920 9 1.0000 -0.592788 -16.1306 10 1.0000 -0.579801 -15.7772 11 1.0000 -0.494454 -13.4548 12 1.0000 -0.458456 -12.4752 13 1.0000 -0.435621 -11.8538 14 1.0000 -0.414970 -11.2919 15 1.0000 -0.403738 -10.9863 16 1.0000 -0.378426 -10.2975 17 1.0000 -0.325036 -8.8447 18 1.0000 -0.316520 -8.6129 19 1.0000 -0.314352 -8.5540 20 1.0000 -0.254680 -6.9302 21 1.0000 -0.153125 -4.1667 22 0.0000 -0.035132 -0.9560 23 0.0000 0.041131 1.1192 24 0.0000 0.067762 1.8439 25 0.0000 0.068551 1.8654 26 0.0000 0.081881 2.2281 27 0.0000 0.095131 2.5887 28 0.0000 0.099842 2.7168 29 0.0000 0.103405 2.8138 30 0.0000 0.117122 3.1870 31 0.0000 0.148293 4.0353 32 0.0000 0.181200 4.9307 33 0.0000 0.204795 5.5728 34 0.0000 0.205594 5.5945 35 0.0000 0.213153 5.8002 36 0.0000 0.217773 5.9259 37 0.0000 0.232358 6.3228 38 0.0000 0.233619 6.3571 39 0.0000 0.240758 6.5514 40 0.0000 0.254136 6.9154 41 0.0000 0.280427 7.6308 42 0.0000 0.302242 8.2244 43 0.0000 0.306707 8.3459 44 0.0000 0.312009 8.4902 45 0.0000 0.324990 8.8434 46 0.0000 0.330491 8.9931 47 0.0000 0.367593 10.0027 48 0.0000 0.383126 10.4254 49 0.0000 0.391404 10.6506 50 0.0000 0.411131 11.1874 51 0.0000 0.412889 11.2353 52 0.0000 0.424594 11.5538 53 0.0000 0.437919 11.9164 54 0.0000 0.445016 12.1095 55 0.0000 0.446029 12.1371 56 0.0000 0.450556 12.2602 57 0.0000 0.455588 12.3972 58 0.0000 0.474740 12.9183 59 0.0000 0.488594 13.2953 60 0.0000 0.495592 13.4858 61 0.0000 0.577019 15.7015 62 0.0000 0.586149 15.9499 63 0.0000 0.590463 16.0673 64 0.0000 0.606784 16.5114 65 0.0000 0.636251 17.3133 66 0.0000 0.641021 17.4431 67 0.0000 0.684387 18.6231 68 0.0000 0.703198 19.1350 69 0.0000 0.740830 20.1590 70 0.0000 0.757019 20.5995 71 0.0000 0.767187 20.8762 72 0.0000 0.768182 20.9033 73 0.0000 0.808277 21.9943 74 0.0000 0.834354 22.7039 75 0.0000 0.912884 24.8408 76 0.0000 0.925254 25.1774 77 0.0000 0.964797 26.2535 78 0.0000 0.977774 26.6066 79 0.0000 0.982687 26.7403 80 0.0000 0.993828 27.0434 81 0.0000 1.005714 27.3669 82 0.0000 1.039665 28.2907 83 0.0000 1.085679 29.5428 84 0.0000 1.130155 30.7531 85 0.0000 1.131774 30.7971 86 0.0000 1.139908 31.0185 87 0.0000 1.164330 31.6830 88 0.0000 1.169131 31.8137 89 0.0000 1.178723 32.0747 90 0.0000 1.179588 32.0982 91 0.0000 1.210488 32.9391 92 0.0000 1.270448 34.5706 93 0.0000 1.336988 36.3813 94 0.0000 1.342886 36.5418 95 0.0000 1.388374 37.7796 96 0.0000 1.400170 38.1006 97 0.0000 1.418306 38.5941 98 0.0000 1.440967 39.2107 99 0.0000 1.460245 39.7353 100 0.0000 1.496276 40.7157 101 0.0000 1.504208 40.9316 102 0.0000 1.508476 41.0477 103 0.0000 1.515417 41.2366 104 0.0000 1.573372 42.8136 105 0.0000 1.621293 44.1176 106 0.0000 1.629523 44.3416 107 0.0000 1.644775 44.7566 108 0.0000 1.649200 44.8770 109 0.0000 1.667704 45.3805 110 0.0000 1.701263 46.2937 111 0.0000 1.711013 46.5590 112 0.0000 1.715920 46.6926 113 0.0000 1.732222 47.1362 114 0.0000 1.880881 51.1814 115 0.0000 1.882358 51.2216 116 0.0000 1.893566 51.5265 117 0.0000 1.971030 53.6344 118 0.0000 1.984265 53.9946 119 0.0000 2.012889 54.7735 120 0.0000 2.027430 55.1692 121 0.0000 2.057595 55.9900 122 0.0000 2.084389 56.7191 123 0.0000 2.119247 57.6676 124 0.0000 2.141673 58.2779 125 0.0000 2.168768 59.0152 126 0.0000 2.179864 59.3171 127 0.0000 2.206469 60.0411 128 0.0000 2.259216 61.4764 129 0.0000 2.311707 62.9047 130 0.0000 2.312771 62.9337 131 0.0000 2.439582 66.3844 132 0.0000 2.469122 67.1882 133 0.0000 2.481302 67.5196 134 0.0000 2.492309 67.8192 135 0.0000 2.529183 68.8226 136 0.0000 2.540259 69.1240 137 0.0000 2.573277 70.0224 138 0.0000 2.583255 70.2939 139 0.0000 2.598741 70.7153 140 0.0000 2.613414 71.1146 141 0.0000 2.638711 71.8030 142 0.0000 2.646239 72.0078 143 0.0000 2.648186 72.0608 144 0.0000 2.653281 72.1995 145 0.0000 2.669157 72.6315 146 0.0000 2.680303 72.9347 147 0.0000 2.686386 73.1003 148 0.0000 2.749409 74.8152 149 0.0000 2.795169 76.0604 150 0.0000 2.811648 76.5088 151 0.0000 2.816655 76.6451 152 0.0000 2.820192 76.7413 153 0.0000 2.843108 77.3649 154 0.0000 2.880297 78.3769 155 0.0000 2.884025 78.4783 156 0.0000 2.897677 78.8498 157 0.0000 2.996302 81.5335 158 0.0000 3.004736 81.7630 159 0.0000 3.019257 82.1581 160 0.0000 3.040192 82.7278 161 0.0000 3.042454 82.7894 162 0.0000 3.074554 83.6629 163 0.0000 3.079612 83.8005 164 0.0000 3.121254 84.9336 165 0.0000 3.141455 85.4833 166 0.0000 3.153551 85.8125 167 0.0000 3.160846 86.0110 168 0.0000 3.168925 86.2308 169 0.0000 3.181008 86.5596 170 0.0000 3.203535 87.1726 171 0.0000 3.225542 87.7715 172 0.0000 3.232358 87.9569 173 0.0000 3.249378 88.4201 174 0.0000 3.250770 88.4580 175 0.0000 3.276949 89.1703 176 0.0000 3.318793 90.3090 177 0.0000 3.334382 90.7332 178 0.0000 3.353176 91.2446 179 0.0000 3.370058 91.7039 180 0.0000 3.407315 92.7178 181 0.0000 3.446959 93.7965 182 0.0000 3.475724 94.5793 183 0.0000 3.527160 95.9789 184 0.0000 3.537110 96.2497 185 0.0000 3.577256 97.3421 186 0.0000 3.626415 98.6798 187 0.0000 3.659250 99.5733 188 0.0000 3.665300 99.7379 189 0.0000 3.681119 100.1683 190 0.0000 3.739484 101.7565 191 0.0000 3.816820 103.8610 192 0.0000 3.852998 104.8454 193 0.0000 3.917465 106.5996 194 0.0000 3.938964 107.1847 195 0.0000 3.951130 107.5157 196 0.0000 3.983387 108.3935 197 0.0000 4.003612 108.9438 198 0.0000 4.010912 109.1425 199 0.0000 4.071948 110.8033 200 0.0000 4.108980 111.8110 201 0.0000 4.130343 112.3924 202 0.0000 4.146469 112.8312 203 0.0000 4.183285 113.8330 204 0.0000 4.194389 114.1351 205 0.0000 4.240948 115.4021 206 0.0000 4.347502 118.3015 207 0.0000 4.454465 121.2121 208 0.0000 4.494048 122.2893 209 0.0000 4.529391 123.2510 210 0.0000 4.573665 124.4558 211 0.0000 4.625946 125.8784 212 0.0000 4.638952 126.2323 213 0.0000 4.744217 129.0967 214 0.0000 4.812833 130.9638 215 0.0000 4.863664 132.3470 216 0.0000 4.983368 135.6043 217 0.0000 5.037687 137.0824 218 0.0000 5.143316 139.9568 219 0.0000 5.153776 140.2414 220 0.0000 5.307579 144.4266 221 0.0000 5.502381 149.7274 222 0.0000 22.034291 599.5835 223 0.0000 22.385652 609.1446 224 0.0000 22.476438 611.6150 225 0.0000 22.530489 613.0858 226 0.0000 22.578922 614.4037 227 0.0000 22.917122 623.6066 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.034291 -273.0469 1 1.0000 -10.034255 -273.0459 2 1.0000 -10.033511 -273.0257 3 1.0000 -10.032950 -273.0105 4 1.0000 -10.032794 -273.0062 5 1.0000 -10.028559 -272.8910 6 1.0000 -0.805317 -21.9138 7 1.0000 -0.716399 -19.4942 8 1.0000 -0.709510 -19.3067 9 1.0000 -0.582052 -15.8384 10 1.0000 -0.574107 -15.6223 11 1.0000 -0.491542 -13.3755 12 1.0000 -0.452550 -12.3145 13 1.0000 -0.423562 -11.5257 14 1.0000 -0.410409 -11.1678 15 1.0000 -0.401212 -10.9175 16 1.0000 -0.372881 -10.1466 17 1.0000 -0.321657 -8.7527 18 1.0000 -0.310020 -8.4361 19 1.0000 -0.299971 -8.1626 20 1.0000 -0.236908 -6.4466 21 0.0000 -0.086903 -2.3647 22 0.0000 -0.021163 -0.5759 23 0.0000 0.042473 1.1558 24 0.0000 0.068855 1.8736 25 0.0000 0.082282 2.2390 26 0.0000 0.083742 2.2787 27 0.0000 0.097449 2.6517 28 0.0000 0.103108 2.8057 29 0.0000 0.104760 2.8507 30 0.0000 0.119195 3.2435 31 0.0000 0.150277 4.0892 32 0.0000 0.183887 5.0038 33 0.0000 0.206885 5.6296 34 0.0000 0.210527 5.7287 35 0.0000 0.214330 5.8322 36 0.0000 0.221467 6.0264 37 0.0000 0.236680 6.4404 38 0.0000 0.237118 6.4523 39 0.0000 0.243045 6.6136 40 0.0000 0.257153 6.9975 41 0.0000 0.293106 7.9758 42 0.0000 0.308725 8.4008 43 0.0000 0.310620 8.4524 44 0.0000 0.317566 8.6414 45 0.0000 0.327802 8.9200 46 0.0000 0.334080 9.0908 47 0.0000 0.373242 10.1564 48 0.0000 0.388948 10.5838 49 0.0000 0.396648 10.7933 50 0.0000 0.413821 11.2606 51 0.0000 0.416460 11.3325 52 0.0000 0.425941 11.5905 53 0.0000 0.439826 11.9683 54 0.0000 0.446808 12.1583 55 0.0000 0.450291 12.2530 56 0.0000 0.456736 12.4284 57 0.0000 0.458339 12.4720 58 0.0000 0.476305 12.9609 59 0.0000 0.490679 13.3521 60 0.0000 0.498453 13.5636 61 0.0000 0.581233 15.8162 62 0.0000 0.595573 16.2064 63 0.0000 0.595988 16.2177 64 0.0000 0.609535 16.5863 65 0.0000 0.639449 17.4003 66 0.0000 0.644489 17.5374 67 0.0000 0.688707 18.7407 68 0.0000 0.710286 19.3279 69 0.0000 0.741996 20.1907 70 0.0000 0.761047 20.7091 71 0.0000 0.777459 21.1557 72 0.0000 0.781223 21.2581 73 0.0000 0.809616 22.0308 74 0.0000 0.835804 22.7434 75 0.0000 0.919315 25.0158 76 0.0000 0.935229 25.4489 77 0.0000 0.966450 26.2984 78 0.0000 0.982709 26.7409 79 0.0000 0.984369 26.7860 80 0.0000 1.001340 27.2479 81 0.0000 1.012121 27.5412 82 0.0000 1.046320 28.4718 83 0.0000 1.098643 29.8956 84 0.0000 1.140695 31.0399 85 0.0000 1.142348 31.0849 86 0.0000 1.144979 31.1565 87 0.0000 1.169002 31.8102 88 0.0000 1.174858 31.9695 89 0.0000 1.182865 32.1874 90 0.0000 1.184993 32.2453 91 0.0000 1.212279 32.9878 92 0.0000 1.274534 34.6818 93 0.0000 1.344807 36.5941 94 0.0000 1.346471 36.6393 95 0.0000 1.399885 38.0928 96 0.0000 1.406817 38.2814 97 0.0000 1.421910 38.6921 98 0.0000 1.455389 39.6031 99 0.0000 1.463712 39.8296 100 0.0000 1.500311 40.8255 101 0.0000 1.515672 41.2435 102 0.0000 1.516665 41.2705 103 0.0000 1.533127 41.7185 104 0.0000 1.579930 42.9921 105 0.0000 1.631679 44.4002 106 0.0000 1.634458 44.4759 107 0.0000 1.648911 44.8692 108 0.0000 1.652682 44.9718 109 0.0000 1.670595 45.4592 110 0.0000 1.705252 46.4023 111 0.0000 1.716678 46.7132 112 0.0000 1.720338 46.8128 113 0.0000 1.746955 47.5371 114 0.0000 1.887879 51.3718 115 0.0000 1.890831 51.4521 116 0.0000 1.897464 51.6326 117 0.0000 1.980351 53.8881 118 0.0000 1.993705 54.2515 119 0.0000 2.016563 54.8735 120 0.0000 2.033405 55.3318 121 0.0000 2.063370 56.1471 122 0.0000 2.088155 56.8216 123 0.0000 2.121516 57.7294 124 0.0000 2.150763 58.5252 125 0.0000 2.177446 59.2513 126 0.0000 2.189314 59.5743 127 0.0000 2.213027 60.2195 128 0.0000 2.264946 61.6323 129 0.0000 2.319994 63.1303 130 0.0000 2.322467 63.1975 131 0.0000 2.449195 66.6460 132 0.0000 2.476410 67.3865 133 0.0000 2.487508 67.6885 134 0.0000 2.498345 67.9834 135 0.0000 2.532881 68.9232 136 0.0000 2.541274 69.1516 137 0.0000 2.581697 70.2515 138 0.0000 2.591803 70.5266 139 0.0000 2.603517 70.8453 140 0.0000 2.618164 71.2439 141 0.0000 2.647128 72.0320 142 0.0000 2.652173 72.1693 143 0.0000 2.655838 72.2690 144 0.0000 2.661503 72.4232 145 0.0000 2.676671 72.8359 146 0.0000 2.687383 73.1274 147 0.0000 2.692057 73.2546 148 0.0000 2.752689 74.9045 149 0.0000 2.806554 76.3702 150 0.0000 2.820895 76.7605 151 0.0000 2.821957 76.7894 152 0.0000 2.827195 76.9319 153 0.0000 2.855736 77.7085 154 0.0000 2.883945 78.4761 155 0.0000 2.894428 78.7614 156 0.0000 2.913717 79.2863 157 0.0000 3.005310 81.7786 158 0.0000 3.007608 81.8412 159 0.0000 3.023658 82.2779 160 0.0000 3.050689 83.0135 161 0.0000 3.052890 83.0734 162 0.0000 3.080342 83.8204 163 0.0000 3.086954 84.0003 164 0.0000 3.129006 85.1446 165 0.0000 3.144790 85.5741 166 0.0000 3.161211 86.0209 167 0.0000 3.162731 86.0623 168 0.0000 3.178509 86.4916 169 0.0000 3.188892 86.7742 170 0.0000 3.213143 87.4341 171 0.0000 3.232990 87.9741 172 0.0000 3.249264 88.4170 173 0.0000 3.251696 88.4831 174 0.0000 3.258350 88.6642 175 0.0000 3.293793 89.6287 176 0.0000 3.325936 90.5033 177 0.0000 3.339997 90.8859 178 0.0000 3.358343 91.3852 179 0.0000 3.378785 91.9414 180 0.0000 3.412385 92.8557 181 0.0000 3.455055 94.0168 182 0.0000 3.488539 94.9280 183 0.0000 3.535777 96.2134 184 0.0000 3.541437 96.3674 185 0.0000 3.586572 97.5956 186 0.0000 3.633418 98.8703 187 0.0000 3.666390 99.7675 188 0.0000 3.672544 99.9350 189 0.0000 3.689010 100.3831 190 0.0000 3.742028 101.8258 191 0.0000 3.825914 104.1084 192 0.0000 3.858016 104.9820 193 0.0000 3.921964 106.7221 194 0.0000 3.949787 107.4792 195 0.0000 3.960426 107.7687 196 0.0000 3.991220 108.6066 197 0.0000 4.002894 108.9243 198 0.0000 4.021637 109.4343 199 0.0000 4.078727 110.9878 200 0.0000 4.111778 111.8872 201 0.0000 4.139869 112.6516 202 0.0000 4.149307 112.9084 203 0.0000 4.194885 114.1486 204 0.0000 4.199826 114.2831 205 0.0000 4.246583 115.5554 206 0.0000 4.358068 118.5890 207 0.0000 4.463799 121.4662 208 0.0000 4.497753 122.3901 209 0.0000 4.536819 123.4531 210 0.0000 4.579103 124.6037 211 0.0000 4.632909 126.0679 212 0.0000 4.648452 126.4908 213 0.0000 4.749702 129.2460 214 0.0000 4.818389 131.1150 215 0.0000 4.868060 132.4666 216 0.0000 4.986149 135.6800 217 0.0000 5.041379 137.1829 218 0.0000 5.148406 140.0953 219 0.0000 5.157982 140.3558 220 0.0000 5.311707 144.5389 221 0.0000 5.507261 149.8602 222 0.0000 22.037253 599.6642 223 0.0000 22.389706 609.2549 224 0.0000 22.482559 611.7815 225 0.0000 22.530722 613.0921 226 0.0000 22.579005 614.4060 227 0.0000 22.918699 623.6495 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.143553 -0.029016 1 C : -0.195579 0.473237 2 C : -0.110507 -0.162626 3 C : -0.116799 -0.161307 4 C : -0.343142 0.436830 5 C : -0.323397 0.433230 6 C : 0.148532 -0.059158 7 H : 0.124643 0.047193 8 H : 0.112997 0.049201 9 H : 0.147719 0.007135 10 H : 0.130840 -0.020969 11 H : 0.139671 -0.021060 12 H : 0.141469 0.007311 Sum of atomic charges : 0.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.834646 s : 0.834646 pz : 0.005472 p : 0.021801 px : 0.003822 py : 0.012507 1 C s : 3.241621 s : 3.241621 pz : 1.003888 p : 2.851663 px : 0.889176 py : 0.958599 dz2 : 0.005849 d : 0.095232 dxz : 0.020676 dyz : 0.006454 dx2y2 : 0.041019 dxy : 0.021234 f0 : 0.001362 f : 0.007063 f+1 : 0.000593 f-1 : 0.000706 f+2 : 0.000230 f-2 : 0.000962 f+3 : 0.002119 f-3 : 0.001092 2 C s : 3.163517 s : 3.163517 pz : 0.967996 p : 2.845895 px : 0.956962 py : 0.920937 dz2 : 0.004152 d : 0.094183 dxz : 0.012085 dyz : 0.016022 dx2y2 : 0.022454 dxy : 0.039471 f0 : 0.001419 f : 0.006912 f+1 : 0.000671 f-1 : 0.000570 f+2 : 0.000987 f-2 : 0.000229 f+3 : 0.001954 f-3 : 0.001083 3 C s : 3.133379 s : 3.133379 pz : 0.970163 p : 2.882322 px : 0.979191 py : 0.932968 dz2 : 0.003631 d : 0.094135 dxz : 0.008896 dyz : 0.019624 dx2y2 : 0.027182 dxy : 0.034802 f0 : 0.001433 f : 0.006964 f+1 : 0.000700 f-1 : 0.000594 f+2 : 0.000736 f-2 : 0.000493 f+3 : 0.002052 f-3 : 0.000957 4 C s : 3.336265 s : 3.336265 pz : 0.981475 p : 2.908520 px : 1.003970 py : 0.923075 dz2 : 0.003971 d : 0.091623 dxz : 0.007212 dyz : 0.020296 dx2y2 : 0.026956 dxy : 0.033188 f0 : 0.001151 f : 0.006735 f+1 : 0.000737 f-1 : 0.000635 f+2 : 0.000481 f-2 : 0.000724 f+3 : 0.001911 f-3 : 0.001095 5 C s : 3.349985 s : 3.349985 pz : 0.978615 p : 2.876725 px : 0.984156 py : 0.913953 dz2 : 0.004202 d : 0.090051 dxz : 0.010143 dyz : 0.017091 dx2y2 : 0.020234 dxy : 0.038381 f0 : 0.001149 f : 0.006637 f+1 : 0.000732 f-1 : 0.000596 f+2 : 0.000718 f-2 : 0.000471 f+3 : 0.001902 f-3 : 0.001069 6 C s : 2.828912 s : 2.828912 pz : 0.986054 p : 2.916158 px : 0.885887 py : 1.044216 dz2 : 0.009534 d : 0.100676 dxz : 0.020858 dyz : 0.023661 dx2y2 : 0.028630 dxy : 0.017994 f0 : 0.000769 f : 0.005722 f+1 : 0.000060 f-1 : 0.001223 f+2 : 0.000213 f-2 : 0.000905 f+3 : 0.001572 f-3 : 0.000979 7 H s : 0.852870 s : 0.852870 pz : 0.009543 p : 0.022487 px : 0.004944 py : 0.008000 8 H s : 0.864295 s : 0.864295 pz : 0.010347 p : 0.022708 px : 0.005129 py : 0.007232 9 H s : 0.828467 s : 0.828467 pz : 0.005629 p : 0.023813 px : 0.011877 py : 0.006307 10 H s : 0.845010 s : 0.845010 pz : 0.006204 p : 0.024150 px : 0.010695 py : 0.007250 11 H s : 0.835910 s : 0.835910 pz : 0.006235 p : 0.024419 px : 0.012225 py : 0.005959 12 H s : 0.834867 s : 0.834867 pz : 0.005623 p : 0.023663 px : 0.010278 py : 0.007762 SPIN 0 H s : -0.031750 s : -0.031750 pz : 0.002707 p : 0.002734 px : -0.000011 py : 0.000038 1 C s : 0.022002 s : 0.022002 pz : 0.394849 p : 0.451667 px : 0.027026 py : 0.029792 dz2 : -0.001435 d : 0.000577 dxz : -0.001960 dyz : 0.001071 dx2y2 : 0.002200 dxy : 0.000701 f0 : -0.000385 f : -0.001009 f+1 : -0.000240 f-1 : -0.000248 f+2 : -0.000008 f-2 : -0.000090 f+3 : -0.000008 f-3 : -0.000030 2 C s : -0.013371 s : -0.013371 pz : -0.122885 p : -0.166810 px : -0.019516 py : -0.024409 dz2 : 0.000595 d : 0.016537 dxz : 0.005367 dyz : 0.011177 dx2y2 : -0.000309 dxy : -0.000292 f0 : 0.000143 f : 0.001018 f+1 : 0.000061 f-1 : 0.000052 f+2 : 0.000600 f-2 : 0.000098 f+3 : 0.000042 f-3 : 0.000022 3 C s : -0.013411 s : -0.013411 pz : -0.122367 p : -0.165598 px : -0.017203 py : -0.026028 dz2 : 0.000595 d : 0.016677 dxz : 0.002827 dyz : 0.013853 dx2y2 : -0.000175 dxy : -0.000423 f0 : 0.000145 f : 0.001025 f+1 : 0.000064 f-1 : 0.000048 f+2 : 0.000394 f-2 : 0.000310 f+3 : 0.000045 f-3 : 0.000019 4 C s : 0.024953 s : 0.024953 pz : 0.365896 p : 0.411140 px : 0.024444 py : 0.020800 dz2 : -0.001254 d : 0.001538 dxz : 0.001068 dyz : 0.000092 dx2y2 : 0.000925 dxy : 0.000707 f0 : -0.000293 f : -0.000801 f+1 : -0.000241 f-1 : -0.000220 f+2 : -0.000039 f-2 : 0.000029 f+3 : -0.000011 f-3 : -0.000026 5 C s : 0.024758 s : 0.024758 pz : 0.362684 p : 0.407721 px : 0.023887 py : 0.021150 dz2 : -0.001234 d : 0.001543 dxz : 0.001384 dyz : -0.000206 dx2y2 : 0.000557 dxy : 0.001042 f0 : -0.000291 f : -0.000793 f+1 : -0.000236 f-1 : -0.000220 f+2 : -0.000040 f-2 : 0.000029 f+3 : -0.000017 f-3 : -0.000018 6 C s : -0.024113 s : -0.024113 pz : -0.020016 p : -0.054243 px : -0.019159 py : -0.015068 dz2 : 0.000601 d : 0.018018 dxz : 0.002198 dyz : 0.014862 dx2y2 : 0.000557 dxy : -0.000201 f0 : 0.000568 f : 0.001181 f+1 : 0.000006 f-1 : 0.000093 f+2 : 0.000311 f-2 : 0.000148 f+3 : 0.000038 f-3 : 0.000017 7 H s : 0.047300 s : 0.047300 pz : -0.000083 p : -0.000107 px : 0.000081 py : -0.000105 8 H s : 0.049235 s : 0.049235 pz : -0.000037 p : -0.000035 px : 0.000099 py : -0.000097 9 H s : 0.008048 s : 0.008048 pz : -0.000806 p : -0.000913 px : -0.000029 py : -0.000079 10 H s : -0.023743 s : -0.023743 pz : 0.002650 p : 0.002774 px : 0.000099 py : 0.000025 11 H s : -0.023865 s : -0.023865 pz : 0.002677 p : 0.002805 px : 0.000115 py : 0.000013 12 H s : 0.008230 s : 0.008230 pz : -0.000809 p : -0.000919 px : -0.000043 py : -0.000067 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.146808 -0.000103 1 C : -0.169933 0.321214 2 C : -0.168465 -0.025959 3 C : -0.168952 -0.026028 4 C : -0.126114 0.299982 5 C : -0.124724 0.297286 6 C : -0.242267 0.061166 7 H : 0.160960 0.034088 8 H : 0.165172 0.035637 9 H : 0.135607 -0.000930 10 H : 0.128067 0.002272 11 H : 0.128124 0.002305 12 H : 0.135716 -0.000929 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.790983 s : 0.790983 pz : 0.015501 p : 0.062209 px : 0.011357 py : 0.035351 1 C s : 2.779608 s : 2.779608 pz : 0.910037 p : 2.968848 px : 1.060820 py : 0.997991 dz2 : 0.024985 d : 0.381167 dxz : 0.073337 dyz : 0.018466 dx2y2 : 0.161674 dxy : 0.102705 f0 : 0.003539 f : 0.040310 f+1 : 0.004314 f-1 : 0.002952 f+2 : 0.001566 f-2 : 0.006346 f+3 : 0.013806 f-3 : 0.007786 2 C s : 2.773938 s : 2.773938 pz : 0.892056 p : 2.967592 px : 1.027674 py : 1.047862 dz2 : 0.024597 d : 0.386521 dxz : 0.042032 dyz : 0.056943 dx2y2 : 0.106218 dxy : 0.156732 f0 : 0.002674 f : 0.040414 f+1 : 0.003492 f-1 : 0.003785 f+2 : 0.006895 f-2 : 0.001847 f+3 : 0.013469 f-3 : 0.008251 3 C s : 2.773706 s : 2.773706 pz : 0.892902 p : 2.968592 px : 1.018503 py : 1.057188 dz2 : 0.024613 d : 0.386320 dxz : 0.028644 dyz : 0.070096 dx2y2 : 0.123331 dxy : 0.139636 f0 : 0.002669 f : 0.040334 f+1 : 0.003329 f-1 : 0.003938 f+2 : 0.004997 f-2 : 0.003706 f+3 : 0.013954 f-3 : 0.007742 4 C s : 2.791088 s : 2.791088 pz : 0.886303 p : 2.940531 px : 1.001599 py : 1.052628 dz2 : 0.022576 d : 0.357372 dxz : 0.025462 dyz : 0.061557 dx2y2 : 0.116584 dxy : 0.131193 f0 : 0.003307 f : 0.037123 f+1 : 0.003004 f-1 : 0.003765 f+2 : 0.003461 f-2 : 0.004206 f+3 : 0.012149 f-3 : 0.007231 5 C s : 2.790982 s : 2.790982 pz : 0.884718 p : 2.938821 px : 1.002715 py : 1.051389 dz2 : 0.022579 d : 0.357706 dxz : 0.035662 dyz : 0.051539 dx2y2 : 0.098620 dxy : 0.149305 f0 : 0.003313 f : 0.037214 f+1 : 0.003113 f-1 : 0.003664 f+2 : 0.005007 f-2 : 0.002690 f+3 : 0.012494 f-3 : 0.006933 6 C s : 2.752121 s : 2.752121 pz : 1.006894 p : 3.052794 px : 1.026093 py : 1.019806 dz2 : 0.048196 d : 0.396697 dxz : 0.061394 dyz : 0.092331 dx2y2 : 0.106997 dxy : 0.087780 f0 : 0.005085 f : 0.040655 f+1 : 0.003781 f-1 : 0.005086 f+2 : 0.004332 f-2 : 0.005069 f+3 : 0.010258 f-3 : 0.007044 7 H s : 0.774404 s : 0.774404 pz : 0.028968 p : 0.064636 px : 0.014125 py : 0.021543 8 H s : 0.769938 s : 0.769938 pz : 0.030775 p : 0.064891 px : 0.014591 py : 0.019525 9 H s : 0.794795 s : 0.794795 pz : 0.016366 p : 0.069598 px : 0.034315 py : 0.018917 10 H s : 0.798897 s : 0.798897 pz : 0.018621 p : 0.073036 px : 0.032769 py : 0.021646 11 H s : 0.798810 s : 0.798810 pz : 0.018673 p : 0.073066 px : 0.036510 py : 0.017883 12 H s : 0.794675 s : 0.794675 pz : 0.016333 p : 0.069609 px : 0.030262 py : 0.023014 SPIN 0 H s : -0.009934 s : -0.009934 pz : 0.008301 p : 0.009831 px : 0.000130 py : 0.001400 1 C s : 0.008876 s : 0.008876 pz : 0.312172 p : 0.328035 px : 0.007956 py : 0.007907 dz2 : -0.001407 d : -0.013021 dxz : -0.011857 dyz : 0.003540 dx2y2 : -0.001607 dxy : -0.001690 f0 : -0.000360 f : -0.002676 f+1 : -0.000311 f-1 : -0.000284 f+2 : -0.000249 f-2 : -0.001033 f+3 : -0.000181 f-3 : -0.000258 2 C s : -0.004246 s : -0.004246 pz : -0.085861 p : -0.098532 px : -0.005682 py : -0.006990 dz2 : 0.000712 d : 0.070023 dxz : 0.023552 dyz : 0.041554 dx2y2 : 0.002229 dxy : 0.001975 f0 : 0.000725 f : 0.006796 f+1 : 0.000100 f-1 : 0.000101 f+2 : 0.004557 f-2 : 0.000826 f+3 : 0.000226 f-3 : 0.000262 3 C s : -0.004239 s : -0.004239 pz : -0.085566 p : -0.098194 px : -0.004943 py : -0.007686 dz2 : 0.000722 d : 0.069657 dxz : 0.013555 dyz : 0.051193 dx2y2 : 0.002182 dxy : 0.002005 f0 : 0.000722 f : 0.006749 f+1 : 0.000104 f-1 : 0.000096 f+2 : 0.003045 f-2 : 0.002297 f+3 : 0.000226 f-3 : 0.000259 4 C s : 0.007989 s : 0.007989 pz : 0.285730 p : 0.299284 px : 0.006432 py : 0.007122 dz2 : -0.001229 d : -0.005774 dxz : 0.003617 dyz : -0.005017 dx2y2 : -0.001702 dxy : -0.001443 f0 : -0.000117 f : -0.001517 f+1 : -0.000276 f-1 : -0.000274 f+2 : -0.000558 f-2 : 0.000089 f+3 : -0.000171 f-3 : -0.000211 5 C s : 0.007917 s : 0.007917 pz : 0.283191 p : 0.296630 px : 0.006468 py : 0.006971 dz2 : -0.001218 d : -0.005740 dxz : 0.004072 dyz : -0.005452 dx2y2 : -0.001571 dxy : -0.001571 f0 : -0.000123 f : -0.001521 f+1 : -0.000272 f-1 : -0.000274 f+2 : -0.000617 f-2 : 0.000146 f+3 : -0.000173 f-3 : -0.000208 6 C s : -0.002753 s : -0.002753 pz : 0.006878 p : -0.008955 px : -0.007779 py : -0.008053 dz2 : 0.001391 d : 0.065002 dxz : 0.009590 dyz : 0.050762 dx2y2 : 0.001432 dxy : 0.001826 f0 : 0.003724 f : 0.007872 f+1 : 0.000047 f-1 : 0.000241 f+2 : 0.002559 f-2 : 0.000929 f+3 : 0.000149 f-3 : 0.000223 7 H s : 0.035101 s : 0.035101 pz : -0.000479 p : -0.001013 px : -0.000114 py : -0.000420 8 H s : 0.036583 s : 0.036583 pz : -0.000524 p : -0.000947 px : -0.000098 py : -0.000325 9 H s : 0.002178 s : 0.002178 pz : -0.002404 p : -0.003108 px : -0.000399 py : -0.000304 10 H s : -0.007607 s : -0.007607 pz : 0.008458 p : 0.009879 px : 0.000925 py : 0.000496 11 H s : -0.007665 s : -0.007665 pz : 0.008537 p : 0.009970 px : 0.001112 py : 0.000321 12 H s : 0.002188 s : 0.002188 pz : -0.002412 p : -0.003117 px : -0.000377 py : -0.000327 ***************************** * 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 H 0.8564 1.0000 0.1436 0.9552 0.9541 0.0010 1 C 6.1956 6.0000 -0.1956 3.9011 3.7387 0.1624 2 C 6.1105 6.0000 -0.1105 3.8486 3.8325 0.0161 3 C 6.1168 6.0000 -0.1168 3.8307 3.8146 0.0160 4 C 6.3431 6.0000 -0.3431 3.9758 3.8379 0.1380 5 C 6.3234 6.0000 -0.3234 4.0085 3.8730 0.1355 6 C 5.8515 6.0000 0.1485 3.7791 3.7771 0.0020 7 H 0.8754 1.0000 0.1246 0.9654 0.9629 0.0025 8 H 0.8870 1.0000 0.1130 0.9724 0.9698 0.0026 9 H 0.8523 1.0000 0.1477 0.9527 0.9527 0.0001 10 H 0.8692 1.0000 0.1308 0.9742 0.9736 0.0006 11 H 0.8603 1.0000 0.1397 0.9720 0.9714 0.0006 12 H 0.8585 1.0000 0.1415 0.9567 0.9567 0.0001 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 0.9835 B( 1-C , 2-C ) : 1.2812 B( 1-C , 3-C ) : 1.2796 B( 2-C , 4-C ) : 1.5383 B( 2-C , 12-H ) : 0.9739 B( 3-C , 5-C ) : 1.5417 B( 3-C , 9-H ) : 0.9645 B( 4-C , 5-C ) : 0.1222 B( 4-C , 6-C ) : 1.0109 B( 4-C , 11-H ) : 0.9840 B( 5-C , 6-C ) : 1.0203 B( 5-C , 10-H ) : 0.9946 B( 6-C , 7-H ) : 0.8877 B( 6-C , 8-H ) : 0.8753 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 20 sec Total time .... 20.497 sec Sum of individual times .... 20.226 sec ( 98.7%) Fock matrix formation .... 19.273 sec ( 94.0%) Split-RI-J .... 2.306 sec ( 12.0% of F) Chain of spheres X .... 12.097 sec ( 62.8% of F) XC integration .... 1.306 sec ( 6.8% of F) Basis function eval. .... 0.206 sec ( 15.8% of XC) Density eval. .... 0.281 sec ( 21.5% of XC) XC-Functional eval. .... 0.035 sec ( 2.6% of XC) XC-Potential eval. .... 0.686 sec ( 52.5% of XC) Diagonalization .... 0.110 sec ( 0.5%) Density matrix formation .... 0.018 sec ( 0.1%) Population analysis .... 0.021 sec ( 0.1%) Initial guess .... 0.197 sec ( 1.0%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.054 sec ( 0.3%) Grid generation .... 0.553 sec ( 2.7%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.324732298386 ------------------------- -------------------- ************************************************************ * 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 ... 0.116 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 228 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 COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000062597 -0.000129142 -0.000000535 2 C : 0.000202000 0.001985831 -0.000046378 3 C : 0.037412697 -0.068589072 0.002212076 4 C : -0.049650086 -0.060288358 0.001860301 5 C : 0.049667592 0.066997402 -0.005156266 6 C : -0.035852452 0.075526781 -0.005300627 7 C : 0.003383960 0.033668323 0.002813916 8 H : -0.002140401 -0.023038031 -0.007184248 9 H : -0.002373416 -0.025263409 0.009425178 10 H : 0.036824060 0.017862660 -0.000206035 11 H : 0.032325252 -0.024381075 0.000998823 12 H : -0.036378978 -0.018125597 0.000879054 13 H : -0.032884770 0.024150867 -0.000354303 Difference to translation invariance: : 0.0004728591 0.0003771788 -0.0000590436 Norm of the cartesian gradient ... 0.1879410756 RMS gradient ... 0.0300946575 MAX gradient ... 0.0755267809 ------- TIMINGS ------- Total SCF gradient time ... 3.604 sec One electron gradient .... 0.031 sec ( 0.8%) Prescreening matrices .... 0.076 sec ( 2.1%) RI-J Coulomb gradient .... 0.323 sec ( 9.0%) COSX gradient .... 1.596 sec ( 44.3%) XC gradient .... 0.946 sec ( 26.3%) CPCM gradient .... 0.262 sec ( 7.3%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.258 sec ( 7.2%) ------------------------------------------------------------------------------ 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 .... 62 Current Energy .... -232.324732298 Eh Current gradient norm .... 0.187941076 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 .... 0.971285711 Lowest eigenvalues of augmented Hessian: -0.025620713 0.014181324 0.016659068 0.017416805 0.020107252 Length of the computed step .... 0.244949651 The final length of the internal step .... 0.244949651 Converting the step to cartesian space: Initial RMS(Int)= 0.0311086367 Transforming coordinates: Iter 0: RMS(Cart)= 0.0275534554 RMS(Int)= 0.0310189938 Iter 1: RMS(Cart)= 0.0004274477 RMS(Int)= 0.0004098277 Iter 2: RMS(Cart)= 0.0000140706 RMS(Int)= 0.0000117945 Iter 3: RMS(Cart)= 0.0000005528 RMS(Int)= 0.0000005267 Iter 4: RMS(Cart)= 0.0000000219 RMS(Int)= 0.0000000186 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0139988723 0.0001000000 NO MAX gradient 0.0428953196 0.0003000000 NO RMS step 0.0311086367 0.0020000000 NO MAX step 0.0867629090 0.0040000000 NO ........................................................ Max(Bonds) 0.0459 Max(Angles) 3.75 Max(Dihed) 1.76 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,H 0) 1.0852 0.000167 -0.0002 1.0850 2. B(C 2,C 1) 1.4121 0.008600 -0.0073 1.4047 3. B(C 3,C 1) 1.4130 0.008750 -0.0075 1.4055 4. B(C 4,C 2) 1.4129 0.042818 -0.0378 1.3752 5. B(C 5,C 3) 1.4125 0.042895 -0.0378 1.3747 6. B(C 6,C 5) 1.4946 0.001761 -0.0024 1.4923 7. B(C 6,C 4) 1.4955 0.001999 -0.0026 1.4928 8. B(H 7,C 6) 1.0700 -0.019381 0.0248 1.0948 9. B(H 8,C 6) 1.0700 -0.020806 0.0266 1.0967 10. B(H 9,C 3) 1.0320 -0.040886 0.0459 1.0779 11. B(H 10,C 5) 1.0320 -0.040426 0.0454 1.0774 12. B(H 11,C 4) 1.0320 -0.040621 0.0456 1.0776 13. B(H 12,C 2) 1.0320 -0.040808 0.0458 1.0778 14. A(H 0,C 1,C 2) 118.81 -0.003394 0.47 119.27 15. A(H 0,C 1,C 3) 118.74 -0.003303 0.45 119.19 16. A(C 2,C 1,C 3) 122.45 0.006697 -0.92 121.54 17. A(C 4,C 2,H 12) 119.99 0.002002 -0.25 119.75 18. A(C 1,C 2,H 12) 119.99 0.001717 -0.21 119.79 19. A(C 1,C 2,C 4) 120.01 -0.003718 0.45 120.47 20. A(C 1,C 3,H 9) 119.95 0.001684 -0.20 119.75 21. A(C 1,C 3,C 5) 120.11 -0.003679 0.45 120.55 22. A(C 5,C 3,H 9) 119.95 0.001996 -0.25 119.70 23. A(C 2,C 4,C 6) 120.60 -0.006572 0.80 121.40 24. A(C 2,C 4,H 11) 119.70 0.001026 -0.05 119.65 25. A(C 6,C 4,H 11) 119.70 0.005547 -0.75 118.95 26. A(C 3,C 5,C 6) 120.52 -0.006623 0.81 121.33 27. A(C 6,C 5,H 10) 119.74 0.005723 -0.78 118.96 28. A(C 3,C 5,H 10) 119.74 0.000900 -0.03 119.71 29. A(H 7,C 6,H 8) 114.38 0.012299 -3.75 110.63 30. A(C 5,C 6,H 8) 105.47 -0.007002 1.67 107.14 31. A(C 4,C 6,H 8) 105.47 -0.006814 1.62 107.09 32. A(C 5,C 6,H 7) 107.74 -0.005551 0.88 108.62 33. A(C 4,C 6,H 7) 107.74 -0.005403 0.84 108.58 34. A(C 4,C 6,C 5) 116.29 0.013867 -1.58 114.71 35. D(C 4,C 2,C 1,H 0) -179.81 -0.000063 0.03 -179.79 36. D(C 4,C 2,C 1,C 3) 0.50 0.000182 -0.09 0.41 37. D(H 12,C 2,C 1,H 0) 0.19 0.000012 0.03 0.22 38. D(H 12,C 2,C 1,C 3) -179.50 0.000257 -0.08 -179.58 39. D(C 5,C 3,C 1,C 2) -0.57 -0.000197 0.11 -0.46 40. D(H 9,C 3,C 1,C 2) 179.43 -0.000245 0.07 179.50 41. D(H 9,C 3,C 1,H 0) -0.26 0.000000 -0.05 -0.30 42. D(C 5,C 3,C 1,H 0) 179.74 0.000047 -0.01 179.74 43. D(H 11,C 4,C 2,H 12) 0.59 0.000262 -0.20 0.39 44. D(H 11,C 4,C 2,C 1) -179.41 0.000337 -0.19 -179.61 45. D(C 6,C 4,C 2,H 12) -179.41 0.000417 -0.34 -179.75 46. D(C 6,C 4,C 2,C 1) 0.59 0.000492 -0.33 0.26 47. D(H 10,C 5,C 3,C 1) 179.55 -0.000283 0.13 179.68 48. D(C 6,C 5,C 3,H 9) 179.55 -0.000412 0.33 179.88 49. D(C 6,C 5,C 3,C 1) -0.45 -0.000459 0.30 -0.16 50. D(H 10,C 5,C 3,H 9) -0.45 -0.000236 0.17 -0.28 51. D(H 8,C 6,C 5,H 10) -62.11 -0.004496 1.76 -60.35 52. D(H 7,C 6,C 5,H 10) 60.45 0.003132 -1.26 59.20 53. D(H 7,C 6,C 5,C 3) -119.55 0.003309 -1.42 -120.97 54. D(C 4,C 6,C 5,H 10) -178.56 0.001126 -0.54 -179.10 55. D(C 4,C 6,C 5,C 3) 1.44 0.001302 -0.70 0.74 56. D(H 8,C 6,C 4,H 11) 62.04 0.004565 -1.74 60.30 57. D(H 8,C 6,C 4,C 2) -117.96 0.004409 -1.60 -119.56 58. D(H 7,C 6,C 4,H 11) -60.52 -0.003246 1.32 -59.20 59. D(H 7,C 6,C 4,C 2) 119.48 -0.003402 1.45 120.93 60. D(H 8,C 6,C 5,C 3) 117.89 -0.004319 1.60 119.48 61. D(C 5,C 6,C 4,H 11) 178.49 -0.001161 0.58 179.07 62. D(C 5,C 6,C 4,C 2) -1.51 -0.001317 0.72 -0.79 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.076631 -0.811531 0.129520 C 0.025637 0.267893 0.090040 C 1.310263 0.835687 0.065258 C -1.131330 1.065475 0.060818 C 1.468317 2.200965 0.019683 C -1.034291 2.436065 0.016181 C 0.291988 3.119863 0.000733 H 0.353409 3.783524 0.869300 H 0.347825 3.696065 -0.930674 H -2.102984 0.598956 0.072923 H -1.929986 3.034213 -0.011000 H 2.459807 2.622357 -0.005259 H 2.178375 0.197096 0.081998 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.144811 -1.533571 0.244757 1 C 6.0000 0 12.011 0.048447 0.506245 0.170150 2 C 6.0000 0 12.011 2.476038 1.579220 0.123319 3 C 6.0000 0 12.011 -2.137904 2.013456 0.114930 4 C 6.0000 0 12.011 2.774717 4.159222 0.037196 5 C 6.0000 0 12.011 -1.954526 4.603495 0.030578 6 C 6.0000 0 12.011 0.551777 5.895686 0.001385 7 H 1.0000 0 1.008 0.667847 7.149825 1.642738 8 H 1.0000 0 1.008 0.657294 6.984551 -1.758720 9 H 1.0000 0 1.008 -3.974064 1.131863 0.137804 10 H 1.0000 0 1.008 -3.647144 5.733831 -0.020787 11 H 1.0000 0 1.008 4.648362 4.955537 -0.009938 12 H 1.0000 0 1.008 4.116533 0.372458 0.154953 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.084976410054 0.00000000 0.00000000 C 2 1 0 1.404730294702 119.27314624 0.00000000 C 2 1 3 1.405547152369 119.19066220 179.81011820 C 3 2 1 1.375151820483 120.46372183 180.21520375 C 4 2 1 1.374745810499 120.55125055 179.73428881 C 6 4 2 1.492257509364 121.32671013 359.84707614 H 7 6 4 1.094818266397 108.62794772 239.03521056 H 7 6 4 1.096652526398 107.14603159 119.48258954 H 4 2 1 1.077913515909 119.74713735 359.69889126 H 6 4 2 1.077399042967 119.71168577 179.68227932 H 5 3 2 1.077611130633 119.65342966 180.38940981 H 3 2 1 1.077820953639 119.78930012 0.21964155 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.050308276767 0.00000000 0.00000000 C 2 1 0 2.654555549008 119.27314624 0.00000000 C 2 1 3 2.656099186290 119.19066220 179.81011820 C 3 2 1 2.598660333277 120.46372183 180.21520375 C 4 2 1 2.597893085599 120.55125055 179.73428881 C 6 4 2 2.819958013985 121.32671013 359.84707614 H 7 6 4 2.068906689904 108.62794772 239.03521056 H 7 6 4 2.072372938965 107.14603159 119.48258954 H 4 2 1 2.036961341120 119.74713735 359.69889126 H 6 4 2 2.035989128157 119.71168577 179.68227932 H 5 3 2 2.036389915761 119.65342966 180.38940981 H 3 2 1 2.036786423780 119.78930012 0.21964155 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.787e-05 Time for diagonalization ... 0.009 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.004 sec Total time needed ... 0.014 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) ... 15494 ( 0.0 sec) # of grid points (after weights+screening) ... 14461 ( 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 0.0 sec Total number of grid points ... 14461 Total number of batches ... 231 Average number of points per batch ... 62 Average number of grid points per atom ... 1112 Average number of shells per batch ... 65.43 (69.61%) Average number of basis functions per batch ... 166.37 (72.97%) Average number of large shells per batch ... 52.80 (80.69%) Average number of large basis fcns per batch ... 133.93 (80.50%) Maximum spatial batch extension ... 17.98, 17.08, 15.05 au Average spatial batch extension ... 0.55, 0.53, 0.57 au Time for grid setup = 0.049 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 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) ... 5720 ( 0.0 sec) # of grid points (after weights+screening) ... 5380 ( 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 0.0 sec Total number of grid points ... 5380 Total number of batches ... 90 Average number of points per batch ... 59 Average number of grid points per atom ... 414 Average number of shells per batch ... 69.85 (74.30%) Average number of basis functions per batch ... 179.08 (78.54%) Average number of large shells per batch ... 58.08 (83.15%) Average number of large basis fcns per batch ... 148.38 (82.86%) Maximum spatial batch extension ... 12.45, 12.96, 16.21 au Average spatial batch extension ... 0.72, 0.81, 1.00 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 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) ... 7288 ( 0.0 sec) # of grid points (after weights+screening) ... 6840 ( 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 0.0 sec Total number of grid points ... 6840 Total number of batches ... 111 Average number of points per batch ... 61 Average number of grid points per atom ... 526 Average number of shells per batch ... 68.80 (73.19%) Average number of basis functions per batch ... 175.73 (77.08%) Average number of large shells per batch ... 56.53 (82.17%) Average number of large basis fcns per batch ... 144.93 (82.47%) Maximum spatial batch extension ... 13.47, 14.28, 18.42 au Average spatial batch extension ... 0.65, 0.71, 0.90 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 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) ... 13484 ( 0.0 sec) # of grid points (after weights+screening) ... 12608 ( 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 0.0 sec Total number of grid points ... 12608 Total number of batches ... 203 Average number of points per batch ... 62 Average number of grid points per atom ... 970 Average number of shells per batch ... 66.70 (70.96%) Average number of basis functions per batch ... 170.48 (74.77%) Average number of large shells per batch ... 54.15 (81.18%) Average number of large basis fcns per batch ... 137.04 (80.38%) Maximum spatial batch extension ... 17.27, 15.87, 14.97 au Average spatial batch extension ... 0.59, 0.54, 0.62 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.208 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 389 GEPOL Volume ... 762.0254 GEPOL Surface-area ... 446.7584 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -232.3378902843 0.000000000000 0.00395149 0.00010513 0.0084873 0.011742044 1 -232.3384779713 -0.000587687046 0.00149909 0.00005669 0.0076305 0.010462743 2 -232.3392780144 -0.000800043070 0.00415289 0.00012459 0.0061146 0.008451170 3 -232.3402312167 -0.000953202239 0.00766560 0.00021413 0.0036819 0.005146367 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -232.34079711 -0.0005658971 0.000290 0.000290 0.000386 0.000012 *** Restarting incremental Fock matrix formation *** 5 -232.34079850 -0.0000013880 0.000100 0.000436 0.000560 0.000013 6 -232.34079863 -0.0000001327 0.000085 0.000278 0.000158 0.000004 7 -232.34079875 -0.0000001192 0.000038 0.000173 0.000099 0.000003 8 -232.34079875 -0.0000000004 0.000028 0.000056 0.000017 0.000001 9 -232.34079877 -0.0000000194 0.000006 0.000011 0.000020 0.000001 10 -232.34079877 0.0000000016 0.000005 0.000004 0.000015 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * 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) ... 61030 ( 0.0 sec) # of grid points (after weights+screening) ... 56270 ( 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 ... 0.2 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 56270 Total number of batches ... 886 Average number of points per batch ... 63 Average number of grid points per atom ... 4328 Average number of shells per batch ... 60.67 (64.54%) Average number of basis functions per batch ... 153.08 (67.14%) Average number of large shells per batch ... 48.44 (79.84%) Average number of large basis fcns per batch ... 121.22 (79.19%) Maximum spatial batch extension ... 13.35, 20.12, 40.58 au Average spatial batch extension ... 0.35, 0.36, 0.44 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... 0.000429747 Integrated number of electrons ... 42.999980769 Previous integrated no of electrons ... 43.006802026 Old exchange energy = -3.899718770 Eh New exchange energy = -3.899730964 Eh Exchange energy change after final integration = -0.000012194 Eh Total energy after final integration = -232.340381224 Eh Final COS-X integration done in = 1.563 sec Total Energy : -232.34038122 Eh -6322.30319 eV Last Energy change ... -5.6485e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHDyl.gbw) **** **** DENSITY FILE WAS UPDATED (CHDyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHDyl.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 : 0.773782 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.023782 Total SCF time: 0 days 0 hours 0 min 17 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.340381224423 ------------------------- -------------------- ************************************************************ * 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 ... 0.116 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 228 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 COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000099823 -0.000323095 0.000043606 2 C : 0.000918122 0.009994467 -0.000259060 3 C : 0.004197438 -0.021952540 0.000765248 4 C : -0.008196301 -0.020530706 0.000672128 5 C : 0.009675885 0.020647143 -0.002077603 6 C : -0.005458146 0.022299365 -0.002172592 7 C : 0.001578994 0.014378223 0.003069118 8 H : -0.000876497 -0.009977603 0.003315100 9 H : -0.001006227 -0.011577849 -0.003381905 10 H : 0.004000372 0.002486440 0.000010530 11 H : 0.002702688 -0.004251236 0.000017999 12 H : -0.003390245 -0.003832190 -0.000032773 13 H : -0.003513588 0.002962173 0.000031393 Difference to translation invariance: : 0.0005326711 0.0003225922 0.0000011899 Norm of the cartesian gradient ... 0.0521297357 RMS gradient ... 0.0083474383 MAX gradient ... 0.0222993654 ------- TIMINGS ------- Total SCF gradient time ... 3.589 sec One electron gradient .... 0.030 sec ( 0.8%) Prescreening matrices .... 0.076 sec ( 2.1%) RI-J Coulomb gradient .... 0.324 sec ( 9.0%) COSX gradient .... 1.571 sec ( 43.8%) XC gradient .... 0.936 sec ( 26.1%) CPCM gradient .... 0.268 sec ( 7.5%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.263 sec ( 7.3%) ------------------------------------------------------------------------------ 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 .... 62 Current Energy .... -232.340381224 Eh Current gradient norm .... 0.052129736 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 .... 0.989765742 Lowest eigenvalues of augmented Hessian: -0.003657520 0.014182088 0.016659088 0.017416866 0.020107249 Length of the computed step .... 0.144177250 The final length of the internal step .... 0.144177250 Converting the step to cartesian space: Initial RMS(Int)= 0.0183105291 Transforming coordinates: Iter 0: RMS(Cart)= 0.0184472589 RMS(Int)= 1.1277496267 Iter 1: RMS(Cart)= 0.0003272577 RMS(Int)= 0.0002565838 Iter 2: RMS(Cart)= 0.0000103227 RMS(Int)= 0.0000100937 Iter 3: RMS(Cart)= 0.0000003986 RMS(Int)= 0.0000003334 Iter 4: RMS(Cart)= 0.0000000139 RMS(Int)= 0.0000000133 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0156489260 0.0000050000 NO RMS gradient 0.0037971938 0.0001000000 NO MAX gradient 0.0138882564 0.0003000000 NO RMS step 0.0183105291 0.0020000000 NO MAX step 0.0700855565 0.0040000000 NO ........................................................ Max(Bonds) 0.0185 Max(Angles) 4.02 Max(Dihed) 1.82 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,H 0) 1.0850 0.000361 -0.0007 1.0843 2. B(C 2,C 1) 1.4047 0.000034 0.0001 1.4049 3. B(C 3,C 1) 1.4055 0.000102 0.0000 1.4056 4. B(C 4,C 2) 1.3752 0.013888 -0.0185 1.3567 5. B(C 5,C 3) 1.3747 0.013812 -0.0184 1.3564 6. B(C 6,C 5) 1.4923 0.001574 -0.0033 1.4889 7. B(C 6,C 4) 1.4928 0.001642 -0.0035 1.4893 8. B(H 7,C 6) 1.0948 -0.003464 0.0072 1.1020 9. B(H 8,C 6) 1.0967 -0.003299 0.0070 1.1036 10. B(H 9,C 3) 1.0779 -0.004638 0.0093 1.0872 11. B(H 10,C 5) 1.0774 -0.004593 0.0092 1.0866 12. B(H 11,C 4) 1.0776 -0.004659 0.0093 1.0869 13. B(H 12,C 2) 1.0778 -0.004599 0.0092 1.0870 14. A(H 0,C 1,C 2) 119.27 -0.003425 0.62 119.90 15. A(H 0,C 1,C 3) 119.19 -0.003391 0.62 119.81 16. A(C 2,C 1,C 3) 121.54 0.006815 -1.24 120.30 17. A(C 4,C 2,H 12) 119.75 0.001024 -0.19 119.56 18. A(C 1,C 2,H 12) 119.79 0.001796 -0.34 119.45 19. A(C 1,C 2,C 4) 120.46 -0.002821 0.53 121.00 20. A(C 1,C 3,H 9) 119.75 0.001756 -0.34 119.41 21. A(C 1,C 3,C 5) 120.55 -0.002736 0.52 121.07 22. A(C 5,C 3,H 9) 119.70 0.000980 -0.18 119.52 23. A(C 2,C 4,C 6) 121.40 -0.003942 0.62 122.02 24. A(C 2,C 4,H 11) 119.65 -0.000154 0.16 119.81 25. A(C 6,C 4,H 11) 118.95 0.004096 -0.78 118.17 26. A(C 3,C 5,C 6) 121.33 -0.003989 0.63 121.95 27. A(C 6,C 5,H 10) 118.96 0.004226 -0.81 118.16 28. A(C 3,C 5,H 10) 119.71 -0.000236 0.18 119.89 29. A(H 7,C 6,H 8) 110.64 0.008265 -4.02 106.62 30. A(C 5,C 6,H 8) 107.15 -0.004148 1.58 108.73 31. A(C 4,C 6,H 8) 107.10 -0.004052 1.55 108.65 32. A(C 5,C 6,H 7) 108.63 -0.003159 0.83 109.46 33. A(C 4,C 6,H 7) 108.59 -0.003081 0.80 109.39 34. A(C 4,C 6,C 5) 114.72 0.006663 -1.04 113.68 35. D(C 4,C 2,C 1,H 0) -179.78 -0.000046 0.03 -179.76 36. D(C 4,C 2,C 1,C 3) 0.41 0.000170 -0.21 0.20 37. D(H 12,C 2,C 1,H 0) 0.22 0.000029 0.00 0.22 38. D(H 12,C 2,C 1,C 3) -179.59 0.000245 -0.24 -179.82 39. D(C 5,C 3,C 1,C 2) -0.46 -0.000181 0.23 -0.23 40. D(H 9,C 3,C 1,C 2) 179.50 -0.000243 0.23 179.73 41. D(H 9,C 3,C 1,H 0) -0.30 -0.000027 -0.01 -0.31 42. D(C 5,C 3,C 1,H 0) 179.73 0.000035 -0.01 179.73 43. D(H 11,C 4,C 2,H 12) 0.38 0.000162 -0.21 0.18 44. D(H 11,C 4,C 2,C 1) -179.61 0.000237 -0.23 -179.84 45. D(C 6,C 4,C 2,H 12) -179.75 0.000244 -0.28 -180.04 46. D(C 6,C 4,C 2,C 1) 0.25 0.000319 -0.31 -0.06 47. D(H 10,C 5,C 3,C 1) 179.68 -0.000201 0.14 179.82 48. D(C 6,C 5,C 3,H 9) 179.88 -0.000239 0.27 180.15 49. D(C 6,C 5,C 3,C 1) -0.15 -0.000301 0.26 0.11 50. D(H 10,C 5,C 3,H 9) -0.28 -0.000139 0.14 -0.14 51. D(H 8,C 6,C 5,H 10) -60.35 -0.003278 1.82 -58.53 52. D(H 7,C 6,C 5,H 10) 59.20 0.002485 -1.59 57.61 53. D(H 7,C 6,C 5,C 3) -120.96 0.002577 -1.71 -122.68 54. D(C 4,C 6,C 5,H 10) -179.09 0.000664 -0.61 -179.71 55. D(C 4,C 6,C 5,C 3) 0.74 0.000756 -0.74 0.00 56. D(H 8,C 6,C 4,H 11) 60.31 0.003308 -1.77 58.54 57. D(H 8,C 6,C 4,C 2) -119.56 0.003232 -1.69 -121.25 58. D(H 7,C 6,C 4,H 11) -59.20 -0.002555 1.68 -57.53 59. D(H 7,C 6,C 4,C 2) 120.93 -0.002631 1.75 122.68 60. D(H 8,C 6,C 5,C 3) 119.48 -0.003186 1.70 121.18 61. D(C 5,C 6,C 4,H 11) 179.07 -0.000691 0.69 179.76 62. D(C 5,C 6,C 4,C 2) -0.79 -0.000766 0.76 -0.03 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.077538 -0.821266 0.126760 C 0.024606 0.257506 0.087912 C 1.303063 0.839465 0.065313 C -1.123788 1.067554 0.061442 C 1.456688 2.186692 0.021748 C -1.025673 2.419677 0.018349 C 0.291363 3.113714 -0.005723 H 0.356041 3.808666 0.847101 H 0.351150 3.729029 -0.919966 H -2.106068 0.601846 0.075162 H -1.926046 3.027489 -0.004428 H 2.454825 2.616432 0.002414 H 2.181776 0.199825 0.083435 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.146526 -1.551968 0.239542 1 C 6.0000 0 12.011 0.046498 0.486615 0.166129 2 C 6.0000 0 12.011 2.462432 1.586359 0.123424 3 C 6.0000 0 12.011 -2.123651 2.017384 0.116109 4 C 6.0000 0 12.011 2.752741 4.132249 0.041098 5 C 6.0000 0 12.011 -1.938241 4.572528 0.034674 6 C 6.0000 0 12.011 0.550597 5.884066 -0.010814 7 H 1.0000 0 1.008 0.672820 7.197337 1.600789 8 H 1.0000 0 1.008 0.663578 7.046843 -1.738484 9 H 1.0000 0 1.008 -3.979892 1.137325 0.142036 10 H 1.0000 0 1.008 -3.639699 5.721126 -0.008368 11 H 1.0000 0 1.008 4.638947 4.944340 0.004563 12 H 1.0000 0 1.008 4.122960 0.377614 0.157668 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.084292817146 0.00000000 0.00000000 C 2 1 0 1.404862829285 119.89688748 0.00000000 C 2 1 3 1.405590941699 119.80690299 180.04972056 C 3 2 1 1.356657172794 120.99295312 180.24550172 C 4 2 1 1.356363520274 121.06436496 179.72731286 C 6 4 2 1.488908956266 121.95009343 0.11946862 H 7 6 4 1.102021323296 109.47273485 237.32396526 H 7 6 4 1.103643250265 108.73535890 121.18288035 H 4 2 1 1.087173380237 119.41185233 359.69040976 H 6 4 2 1.086565750317 119.89185560 179.82402985 H 5 3 2 1.086889526205 119.81490201 180.15044119 H 3 2 1 1.087016808670 119.44650188 0.22100202 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.049016473384 0.00000000 0.00000000 C 2 1 0 2.654806003075 119.89688748 0.00000000 C 2 1 3 2.656181936131 119.80690299 180.04972056 C 3 2 1 2.563710514200 120.99295312 180.24550172 C 4 2 1 2.563155591359 121.06436496 179.72731286 C 6 4 2 2.813630165686 121.95009343 0.11946862 H 7 6 4 2.082518494771 109.47273485 237.32396526 H 7 6 4 2.085583492551 108.73535890 121.18288035 H 4 2 1 2.054459948738 119.41185233 359.69040976 H 6 4 2 2.053311694598 119.89185560 179.82402985 H 5 3 2 2.053923542354 119.81490201 180.15044119 H 3 2 1 2.054164071355 119.44650188 0.22100202 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.753e-05 Time for diagonalization ... 0.009 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.004 sec Total time needed ... 0.013 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) ... 15494 ( 0.0 sec) # of grid points (after weights+screening) ... 14456 ( 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 0.0 sec Total number of grid points ... 14456 Total number of batches ... 231 Average number of points per batch ... 62 Average number of grid points per atom ... 1112 Average number of shells per batch ... 65.43 (69.61%) Average number of basis functions per batch ... 166.23 (72.91%) Average number of large shells per batch ... 52.87 (80.79%) Average number of large basis fcns per batch ... 133.93 (80.57%) Maximum spatial batch extension ... 18.11, 16.89, 15.05 au Average spatial batch extension ... 0.55, 0.52, 0.57 au Time for grid setup = 0.047 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 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) ... 5720 ( 0.0 sec) # of grid points (after weights+screening) ... 5375 ( 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 0.0 sec Total number of grid points ... 5375 Total number of batches ... 90 Average number of points per batch ... 59 Average number of grid points per atom ... 413 Average number of shells per batch ... 69.62 (74.06%) Average number of basis functions per batch ... 178.69 (78.37%) Average number of large shells per batch ... 57.77 (82.98%) Average number of large basis fcns per batch ... 147.62 (82.61%) Maximum spatial batch extension ... 12.45, 12.96, 16.21 au Average spatial batch extension ... 0.72, 0.81, 1.00 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 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) ... 7288 ( 0.0 sec) # of grid points (after weights+screening) ... 6833 ( 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 0.0 sec Total number of grid points ... 6833 Total number of batches ... 112 Average number of points per batch ... 61 Average number of grid points per atom ... 526 Average number of shells per batch ... 68.33 (72.70%) Average number of basis functions per batch ... 174.60 (76.58%) Average number of large shells per batch ... 56.07 (82.05%) Average number of large basis fcns per batch ... 144.07 (82.51%) Maximum spatial batch extension ... 13.48, 14.26, 18.42 au Average spatial batch extension ... 0.65, 0.71, 0.84 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 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) ... 13484 ( 0.0 sec) # of grid points (after weights+screening) ... 12608 ( 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 0.0 sec Total number of grid points ... 12608 Total number of batches ... 204 Average number of points per batch ... 61 Average number of grid points per atom ... 970 Average number of shells per batch ... 66.56 (70.80%) Average number of basis functions per batch ... 169.96 (74.55%) Average number of large shells per batch ... 54.00 (81.14%) Average number of large basis fcns per batch ... 136.59 (80.37%) Maximum spatial batch extension ... 17.24, 15.84, 14.96 au Average spatial batch extension ... 0.59, 0.54, 0.61 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.209 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 389 GEPOL Volume ... 759.8540 GEPOL Surface-area ... 446.0079 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -232.3425038736 0.000000000000 0.00084172 0.00002277 0.0036295 0.005319069 1 -232.3426159505 -0.000112076856 0.00116931 0.00003613 0.0032584 0.004767773 2 -232.3427795927 -0.000163642203 0.00200013 0.00006398 0.0026213 0.003855931 3 -232.3429789383 -0.000199345623 0.00301636 0.00009425 0.0015730 0.002322870 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -232.34309425 -0.0001153136 0.000094 0.000094 0.000103 0.000002 *** Restarting incremental Fock matrix formation *** 5 -232.34309431 -0.0000000552 0.000046 0.000197 0.000059 0.000002 6 -232.34309429 0.0000000171 0.000050 0.000110 0.000050 0.000001 7 -232.34309435 -0.0000000610 0.000009 0.000041 0.000031 0.000001 8 -232.34309435 -0.0000000003 0.000009 0.000021 0.000009 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * 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) ... 61030 ( 0.0 sec) # of grid points (after weights+screening) ... 56259 ( 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 ... 0.2 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 56259 Total number of batches ... 885 Average number of points per batch ... 63 Average number of grid points per atom ... 4328 Average number of shells per batch ... 60.50 (64.36%) Average number of basis functions per batch ... 152.66 (66.96%) Average number of large shells per batch ... 48.33 (79.88%) Average number of large basis fcns per batch ... 120.88 (79.18%) Maximum spatial batch extension ... 14.01, 20.70, 30.88 au Average spatial batch extension ... 0.35, 0.36, 0.43 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... 0.000455326 Integrated number of electrons ... 42.999980307 Previous integrated no of electrons ... 43.006927617 Old exchange energy = -3.900501227 Eh New exchange energy = -3.900514284 Eh Exchange energy change after final integration = -0.000013057 Eh Total energy after final integration = -232.342652086 Eh Final COS-X integration done in = 1.570 sec Total Energy : -232.34265209 Eh -6322.36499 eV Last Energy change ... -4.2704e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHDyl.gbw) **** **** DENSITY FILE WAS UPDATED (CHDyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHDyl.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 : 0.771414 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.021414 Total SCF time: 0 days 0 hours 0 min 15 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.342652086376 ------------------------- -------------------- ************************************************************ * 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 ... 0.116 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 228 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 COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000104454 -0.000358257 0.000092626 2 C : 0.000663295 0.007518558 -0.000154602 3 C : -0.001240814 -0.001002605 0.000073596 4 C : 0.001024229 -0.000992733 0.000063510 5 C : -0.000533764 -0.001073322 -0.000437891 6 C : 0.000486381 -0.001050272 -0.000491933 7 C : 0.000892989 0.007443805 0.001547943 8 H : -0.000277209 -0.004008867 0.003353519 9 H : -0.000312744 -0.004685879 -0.003769828 10 H : -0.001357334 -0.000098225 -0.000046908 11 H : -0.001642961 -0.000157896 -0.000082203 12 H : 0.001718884 -0.000650240 -0.000080744 13 H : 0.001252532 -0.000545011 -0.000004378 Difference to translation invariance: : 0.0005690292 0.0003390558 0.0000627061 Norm of the cartesian gradient ... 0.0140370649 RMS gradient ... 0.0022477293 MAX gradient ... 0.0075185582 ------- TIMINGS ------- Total SCF gradient time ... 3.593 sec One electron gradient .... 0.030 sec ( 0.8%) Prescreening matrices .... 0.080 sec ( 2.2%) RI-J Coulomb gradient .... 0.324 sec ( 9.0%) COSX gradient .... 1.576 sec ( 43.9%) XC gradient .... 0.974 sec ( 27.1%) CPCM gradient .... 0.269 sec ( 7.5%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.264 sec ( 7.3%) ------------------------------------------------------------------------------ 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 .... 62 Current Energy .... -232.342652086 Eh Current gradient norm .... 0.014037065 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 .... 0.995875555 Lowest eigenvalues of augmented Hessian: -0.000761687 0.014171933 0.016658819 0.017416339 0.020107208 Length of the computed step .... 0.091105460 The final length of the internal step .... 0.091105460 Converting the step to cartesian space: Initial RMS(Int)= 0.0115704049 Transforming coordinates: Iter 0: RMS(Cart)= 0.0133576004 RMS(Int)= 1.7826319764 Iter 1: RMS(Cart)= 0.0001463884 RMS(Int)= 0.0001204055 Iter 2: RMS(Cart)= 0.0000036339 RMS(Int)= 0.0000034458 Iter 3: RMS(Cart)= 0.0000000899 RMS(Int)= 0.0000000776 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0022708620 0.0000050000 NO RMS gradient 0.0013553294 0.0001000000 NO MAX gradient 0.0041121312 0.0003000000 NO RMS step 0.0115704049 0.0020000000 NO MAX step 0.0496383307 0.0040000000 NO ........................................................ Max(Bonds) 0.0027 Max(Angles) 2.84 Max(Dihed) 1.33 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,H 0) 1.0843 0.000399 -0.0009 1.0834 2. B(C 2,C 1) 1.4049 -0.001976 0.0025 1.4074 3. B(C 3,C 1) 1.4056 -0.001954 0.0025 1.4081 4. B(C 4,C 2) 1.3567 -0.002148 -0.0013 1.3553 5. B(C 5,C 3) 1.3564 -0.002210 -0.0012 1.3551 6. B(C 6,C 5) 1.4889 0.000986 -0.0027 1.4862 7. B(C 6,C 4) 1.4893 0.000968 -0.0027 1.4866 8. B(H 7,C 6) 1.1020 0.000045 0.0018 1.1038 9. B(H 8,C 6) 1.1036 0.000464 0.0011 1.1047 10. B(H 9,C 3) 1.0872 0.001314 0.0009 1.0880 11. B(H 10,C 5) 1.0866 0.001290 0.0009 1.0874 12. B(H 11,C 4) 1.0869 0.001279 0.0009 1.0878 13. B(H 12,C 2) 1.0870 0.001317 0.0009 1.0879 14. A(H 0,C 1,C 2) 119.90 -0.001856 0.42 120.31 15. A(H 0,C 1,C 3) 119.81 -0.001824 0.41 120.22 16. A(C 2,C 1,C 3) 120.30 0.003680 -0.83 119.47 17. A(C 4,C 2,H 12) 119.56 0.000287 -0.08 119.48 18. A(C 1,C 2,H 12) 119.45 0.001057 -0.26 119.18 19. A(C 1,C 2,C 4) 120.99 -0.001344 0.34 121.34 20. A(C 1,C 3,H 9) 119.41 0.001038 -0.26 119.15 21. A(C 1,C 3,C 5) 121.06 -0.001326 0.34 121.40 22. A(C 5,C 3,H 9) 119.52 0.000288 -0.08 119.44 23. A(C 2,C 4,C 6) 122.01 -0.001261 0.23 122.24 24. A(C 2,C 4,H 11) 119.81 -0.000564 0.22 120.03 25. A(C 6,C 4,H 11) 118.17 0.001825 -0.45 117.73 26. A(C 3,C 5,C 6) 121.95 -0.001260 0.23 122.18 27. A(C 6,C 5,H 10) 118.16 0.001875 -0.46 117.69 28. A(C 3,C 5,H 10) 119.89 -0.000615 0.23 120.12 29. A(H 7,C 6,H 8) 106.64 0.004112 -2.84 103.79 30. A(C 5,C 6,H 8) 108.74 -0.001600 0.98 109.72 31. A(C 4,C 6,H 8) 108.66 -0.001565 0.97 109.62 32. A(C 5,C 6,H 7) 109.47 -0.001148 0.53 110.00 33. A(C 4,C 6,H 7) 109.41 -0.001108 0.51 109.92 34. A(C 4,C 6,C 5) 113.68 0.001509 -0.31 113.37 35. D(C 4,C 2,C 1,H 0) -179.75 -0.000016 0.00 -179.75 36. D(C 4,C 2,C 1,C 3) 0.20 0.000110 -0.23 -0.03 37. D(H 12,C 2,C 1,H 0) 0.22 0.000043 -0.09 0.14 38. D(H 12,C 2,C 1,C 3) -179.83 0.000169 -0.32 -180.15 39. D(C 5,C 3,C 1,C 2) -0.22 -0.000111 0.24 0.01 40. D(H 9,C 3,C 1,C 2) 179.74 -0.000170 0.32 180.06 41. D(H 9,C 3,C 1,H 0) -0.31 -0.000045 0.09 -0.22 42. D(C 5,C 3,C 1,H 0) 179.73 0.000014 0.00 179.73 43. D(H 11,C 4,C 2,H 12) 0.17 0.000051 -0.09 0.09 44. D(H 11,C 4,C 2,C 1) -179.85 0.000111 -0.18 -180.03 45. D(C 6,C 4,C 2,H 12) 179.96 0.000060 -0.03 179.93 46. D(C 6,C 4,C 2,C 1) -0.07 0.000120 -0.12 -0.19 47. D(H 10,C 5,C 3,C 1) 179.82 -0.000099 0.12 179.94 48. D(C 6,C 5,C 3,H 9) -179.84 -0.000060 0.03 -179.82 49. D(C 6,C 5,C 3,C 1) 0.12 -0.000119 0.11 0.23 50. D(H 10,C 5,C 3,H 9) -0.14 -0.000040 0.04 -0.10 51. D(H 8,C 6,C 5,H 10) -58.53 -0.001853 1.27 -57.26 52. D(H 7,C 6,C 5,H 10) 57.61 0.001533 -1.26 56.35 53. D(H 7,C 6,C 5,C 3) -122.68 0.001546 -1.25 -123.93 54. D(C 4,C 6,C 5,H 10) -179.70 0.000295 -0.43 -180.13 55. D(C 4,C 6,C 5,C 3) 0.01 0.000308 -0.42 -0.41 56. D(H 8,C 6,C 4,H 11) 58.53 0.001863 -1.23 57.31 57. D(H 8,C 6,C 4,C 2) -121.25 0.001859 -1.29 -122.54 58. D(H 7,C 6,C 4,H 11) -57.53 -0.001566 1.33 -56.20 59. D(H 7,C 6,C 4,C 2) 122.68 -0.001570 1.27 123.95 60. D(H 8,C 6,C 5,C 3) 121.18 -0.001840 1.28 122.47 61. D(C 5,C 6,C 4,H 11) 179.75 -0.000305 0.48 180.23 62. D(C 5,C 6,C 4,C 2) -0.03 -0.000309 0.42 0.39 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.078683 -0.833402 0.124061 C 0.023392 0.244531 0.085559 C 1.299901 0.836904 0.065182 C -1.121227 1.064300 0.061570 C 1.451708 2.183027 0.022139 C -1.021563 2.415089 0.018885 C 0.291089 3.111461 -0.010171 H 0.357904 3.826408 0.828156 H 0.353316 3.751652 -0.908336 H -2.105525 0.600922 0.078490 H -1.919476 3.028227 0.000082 H 2.448536 2.618291 0.007580 H 2.181029 0.199221 0.086324 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.148688 -1.574901 0.234441 1 C 6.0000 0 12.011 0.044204 0.462096 0.161683 2 C 6.0000 0 12.011 2.456457 1.581519 0.123177 3 C 6.0000 0 12.011 -2.118812 2.011236 0.116351 4 C 6.0000 0 12.011 2.743330 4.125323 0.041836 5 C 6.0000 0 12.011 -1.930474 4.563856 0.035688 6 C 6.0000 0 12.011 0.550079 5.879808 -0.019221 7 H 1.0000 0 1.008 0.676340 7.230863 1.564988 8 H 1.0000 0 1.008 0.667670 7.089595 -1.716507 9 H 1.0000 0 1.008 -3.978866 1.135578 0.148324 10 H 1.0000 0 1.008 -3.627284 5.722519 0.000156 11 H 1.0000 0 1.008 4.627062 4.947854 0.014324 12 H 1.0000 0 1.008 4.121547 0.376474 0.163128 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.083438613300 0.00000000 0.00000000 C 2 1 0 1.407408061755 120.31295716 0.00000000 C 2 1 3 1.408101477766 120.21478219 180.28587780 C 3 2 1 1.355339166339 121.33783324 180.24838927 C 4 2 1 1.355132644759 121.40385654 179.73067021 C 6 4 2 1.486214586847 122.18297417 0.22970822 H 7 6 4 1.103814480692 110.00479218 236.06688592 H 7 6 4 1.104725372315 109.70473822 122.47398244 H 4 2 1 1.088047850566 119.15443094 359.77682906 H 6 4 2 1.087446604029 120.12198481 179.94355841 H 5 3 2 1.087811210361 120.03118316 179.97060731 H 3 2 1 1.087875005841 119.18441040 0.13499302 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.047402262053 0.00000000 0.00000000 C 2 1 0 2.659615795389 120.31295716 0.00000000 C 2 1 3 2.660926161748 120.21478219 180.28587780 C 3 2 1 2.561219842957 121.33783324 180.24838927 C 4 2 1 2.560829573731 121.40385654 179.73067021 C 6 4 2 2.808538545379 122.18297417 0.22970822 H 7 6 4 2.085907071164 110.00479218 236.06688592 H 7 6 4 2.087628406870 109.70473822 122.47398244 H 4 2 1 2.056112458171 119.15443094 359.77682906 H 6 4 2 2.054976266877 120.12198481 179.94355841 H 5 3 2 2.055665272993 120.03118316 179.97060731 H 3 2 1 2.055785828978 119.18441040 0.13499302 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.788e-05 Time for diagonalization ... 0.009 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.004 sec Total time needed ... 0.013 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) ... 15494 ( 0.0 sec) # of grid points (after weights+screening) ... 14458 ( 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 0.0 sec Total number of grid points ... 14458 Total number of batches ... 232 Average number of points per batch ... 62 Average number of grid points per atom ... 1112 Average number of shells per batch ... 64.90 (69.04%) Average number of basis functions per batch ... 164.83 (72.30%) Average number of large shells per batch ... 52.37 (80.69%) Average number of large basis fcns per batch ... 132.37 (80.30%) Maximum spatial batch extension ... 18.10, 16.91, 15.04 au Average spatial batch extension ... 0.55, 0.51, 0.57 au Time for grid setup = 0.047 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 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) ... 5720 ( 0.0 sec) # of grid points (after weights+screening) ... 5374 ( 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 0.0 sec Total number of grid points ... 5374 Total number of batches ... 90 Average number of points per batch ... 59 Average number of grid points per atom ... 413 Average number of shells per batch ... 69.31 (73.73%) Average number of basis functions per batch ... 177.46 (77.83%) Average number of large shells per batch ... 57.62 (83.13%) Average number of large basis fcns per batch ... 147.62 (83.18%) Maximum spatial batch extension ... 12.45, 12.96, 16.21 au Average spatial batch extension ... 0.73, 0.91, 1.17 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 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) ... 7288 ( 0.0 sec) # of grid points (after weights+screening) ... 6833 ( 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 0.0 sec Total number of grid points ... 6833 Total number of batches ... 112 Average number of points per batch ... 61 Average number of grid points per atom ... 526 Average number of shells per batch ... 67.47 (71.77%) Average number of basis functions per batch ... 172.93 (75.85%) Average number of large shells per batch ... 55.40 (82.11%) Average number of large basis fcns per batch ... 142.20 (82.23%) Maximum spatial batch extension ... 13.48, 14.26, 18.42 au Average spatial batch extension ... 0.66, 0.70, 0.85 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 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) ... 13484 ( 0.0 sec) # of grid points (after weights+screening) ... 12608 ( 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 0.0 sec Total number of grid points ... 12608 Total number of batches ... 204 Average number of points per batch ... 61 Average number of grid points per atom ... 970 Average number of shells per batch ... 66.52 (70.76%) Average number of basis functions per batch ... 169.93 (74.53%) Average number of large shells per batch ... 53.89 (81.01%) Average number of large basis fcns per batch ... 136.48 (80.32%) Maximum spatial batch extension ... 17.23, 15.83, 14.96 au Average spatial batch extension ... 0.59, 0.54, 0.61 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.209 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 387 GEPOL Volume ... 759.2805 GEPOL Surface-area ... 445.7743 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -232.3434746513 0.000000000000 0.00030149 0.00000982 0.0015461 0.002386248 1 -232.3434971017 -0.000022450364 0.00063670 0.00001824 0.0013928 0.002152179 2 -232.3435330454 -0.000035943678 0.00101047 0.00002909 0.0011124 0.001726607 3 -232.3435747888 -0.000041743365 0.00151386 0.00004399 0.0006663 0.001037111 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -232.34359866 -0.0000238670 0.000032 0.000032 0.000023 0.000001 *** Restarting incremental Fock matrix formation *** 5 -232.34359868 -0.0000000222 0.000009 0.000034 0.000012 0.000000 6 -232.34359868 0.0000000009 0.000013 0.000028 0.000006 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 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) ... 61030 ( 0.0 sec) # of grid points (after weights+screening) ... 56268 ( 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 ... 0.2 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 56268 Total number of batches ... 885 Average number of points per batch ... 63 Average number of grid points per atom ... 4328 Average number of shells per batch ... 60.27 (64.11%) Average number of basis functions per batch ... 152.14 (66.73%) Average number of large shells per batch ... 48.01 (79.66%) Average number of large basis fcns per batch ... 119.92 (78.82%) Maximum spatial batch extension ... 15.50, 19.39, 38.86 au Average spatial batch extension ... 0.35, 0.36, 0.45 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... 0.000475745 Integrated number of electrons ... 42.999981402 Previous integrated no of electrons ... 43.006985076 Old exchange energy = -3.900282117 Eh New exchange energy = -3.900295414 Eh Exchange energy change after final integration = -0.000013297 Eh Total energy after final integration = -232.343136232 Eh Final COS-X integration done in = 1.579 sec Total Energy : -232.34313623 Eh -6322.37816 eV Last Energy change ... -2.4162e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHDyl.gbw) **** **** DENSITY FILE WAS UPDATED (CHDyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHDyl.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 : 0.771110 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.021110 Total SCF time: 0 days 0 hours 0 min 12 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.343136231858 ------------------------- -------------------- ************************************************************ * 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 ... 0.116 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 228 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 COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000083828 -0.000133841 0.000102507 2 C : 0.000131446 0.001872240 -0.000036778 3 C : -0.001167986 0.002700337 -0.000058935 4 C : 0.001630141 0.002582987 -0.000069844 5 C : -0.002151149 -0.003980801 0.000041601 6 C : 0.001524120 -0.004200710 0.000030770 7 C : 0.000573032 0.004462771 0.000430959 8 H : 0.000003902 -0.001253589 0.001503194 9 H : 0.000010900 -0.001463743 -0.001754745 10 H : -0.001648236 -0.000546544 -0.000014858 11 H : -0.001519174 0.000938239 -0.000061349 12 H : 0.001842566 0.000422526 -0.000027634 13 H : 0.001446980 -0.001028349 0.000022068 Difference to translation invariance: : 0.0005927124 0.0003715238 0.0001069561 Norm of the cartesian gradient ... 0.0102183977 RMS gradient ... 0.0016362532 MAX gradient ... 0.0044627712 ------- TIMINGS ------- Total SCF gradient time ... 3.619 sec One electron gradient .... 0.030 sec ( 0.8%) Prescreening matrices .... 0.076 sec ( 2.1%) RI-J Coulomb gradient .... 0.324 sec ( 9.0%) COSX gradient .... 1.582 sec ( 43.7%) XC gradient .... 0.975 sec ( 26.9%) CPCM gradient .... 0.268 sec ( 7.4%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.263 sec ( 7.3%) ------------------------------------------------------------------------------ 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 .... 62 Current Energy .... -232.343136232 Eh Current gradient norm .... 0.010218398 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 .... 0.998865530 Lowest eigenvalues of augmented Hessian: -0.000178446 0.014171105 0.016658499 0.017406781 0.020107174 Length of the computed step .... 0.047673964 The final length of the internal step .... 0.047673964 Converting the step to cartesian space: Initial RMS(Int)= 0.0060545995 Transforming coordinates: Iter 0: RMS(Cart)= 0.0063630725 RMS(Int)= 0.7978564120 Iter 1: RMS(Cart)= 0.0000367272 RMS(Int)= 0.0000330846 Iter 2: RMS(Cart)= 0.0000005221 RMS(Int)= 0.0000004816 Iter 3: RMS(Cart)= 0.0000000065 RMS(Int)= 0.0000000059 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004841455 0.0000050000 NO RMS gradient 0.0007770197 0.0001000000 NO MAX gradient 0.0026364837 0.0003000000 NO RMS step 0.0060545995 0.0020000000 NO MAX step 0.0257293230 0.0040000000 NO ........................................................ Max(Bonds) 0.0020 Max(Angles) 1.47 Max(Dihed) 0.76 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,H 0) 1.0834 0.000177 -0.0005 1.0829 2. B(C 2,C 1) 1.4074 -0.000648 0.0012 1.4086 3. B(C 3,C 1) 1.4081 -0.000640 0.0012 1.4093 4. B(C 4,C 2) 1.3553 -0.002636 0.0019 1.3573 5. B(C 5,C 3) 1.3551 -0.002635 0.0019 1.3571 6. B(C 6,C 5) 1.4862 0.000715 -0.0020 1.4842 7. B(C 6,C 4) 1.4866 0.000683 -0.0020 1.4847 8. B(H 7,C 6) 1.1038 0.000317 0.0003 1.1041 9. B(H 8,C 6) 1.1047 0.000552 -0.0002 1.1045 10. B(H 9,C 3) 1.0880 0.001772 -0.0017 1.0863 11. B(H 10,C 5) 1.0874 0.001799 -0.0018 1.0857 12. B(H 11,C 4) 1.0878 0.001812 -0.0018 1.0860 13. B(H 12,C 2) 1.0879 0.001759 -0.0017 1.0862 14. A(H 0,C 1,C 2) 120.31 -0.000372 0.14 120.45 15. A(H 0,C 1,C 3) 120.21 -0.000340 0.13 120.35 16. A(C 2,C 1,C 3) 119.47 0.000712 -0.27 119.20 17. A(C 4,C 2,H 12) 119.48 0.000038 -0.03 119.45 18. A(C 1,C 2,H 12) 119.18 0.000226 -0.10 119.09 19. A(C 1,C 2,C 4) 121.34 -0.000264 0.12 121.46 20. A(C 1,C 3,H 9) 119.15 0.000223 -0.09 119.06 21. A(C 1,C 3,C 5) 121.40 -0.000288 0.13 121.53 22. A(C 5,C 3,H 9) 119.44 0.000065 -0.03 119.41 23. A(C 2,C 4,C 6) 122.24 0.000244 -0.05 122.19 24. A(C 2,C 4,H 11) 120.03 -0.000367 0.14 120.18 25. A(C 6,C 4,H 11) 117.72 0.000123 -0.09 117.63 26. A(C 3,C 5,C 6) 122.18 0.000258 -0.06 122.13 27. A(C 6,C 5,H 10) 117.69 0.000127 -0.10 117.60 28. A(C 3,C 5,H 10) 120.12 -0.000386 0.15 120.27 29. A(H 7,C 6,H 8) 103.81 0.001388 -1.47 102.34 30. A(C 5,C 6,H 8) 109.70 -0.000209 0.41 110.12 31. A(C 4,C 6,H 8) 109.61 -0.000206 0.41 110.02 32. A(C 5,C 6,H 7) 110.00 -0.000080 0.22 110.23 33. A(C 4,C 6,H 7) 109.92 -0.000057 0.21 110.13 34. A(C 4,C 6,C 5) 113.36 -0.000661 0.13 113.49 35. D(C 4,C 2,C 1,H 0) -179.75 0.000011 -0.05 -179.80 36. D(C 4,C 2,C 1,C 3) -0.04 0.000039 -0.12 -0.16 37. D(H 12,C 2,C 1,H 0) 0.13 0.000034 -0.11 0.02 38. D(H 12,C 2,C 1,C 3) 179.85 0.000062 -0.18 179.67 39. D(C 5,C 3,C 1,C 2) 0.01 -0.000038 0.13 0.14 40. D(H 9,C 3,C 1,C 2) -179.94 -0.000063 0.18 -179.76 41. D(H 9,C 3,C 1,H 0) -0.22 -0.000035 0.11 -0.11 42. D(C 5,C 3,C 1,H 0) 179.73 -0.000010 0.05 179.78 43. D(H 11,C 4,C 2,H 12) 0.08 0.000006 -0.02 0.06 44. D(H 11,C 4,C 2,C 1) 179.97 0.000029 -0.08 179.89 45. D(C 6,C 4,C 2,H 12) 179.93 -0.000003 0.05 179.97 46. D(C 6,C 4,C 2,C 1) -0.19 0.000021 -0.01 -0.20 47. D(H 10,C 5,C 3,C 1) 179.94 -0.000031 0.06 180.00 48. D(C 6,C 5,C 3,H 9) -179.82 0.000001 -0.04 -179.86 49. D(C 6,C 5,C 3,C 1) 0.23 -0.000024 0.01 0.24 50. D(H 10,C 5,C 3,H 9) -0.10 -0.000006 0.00 -0.10 51. D(H 8,C 6,C 5,H 10) -57.25 -0.000801 0.71 -56.54 52. D(H 7,C 6,C 5,H 10) 56.35 0.000702 -0.70 55.64 53. D(H 7,C 6,C 5,C 3) -123.93 0.000694 -0.65 -124.59 54. D(C 4,C 6,C 5,H 10) 179.87 0.000089 -0.18 179.69 55. D(C 4,C 6,C 5,C 3) -0.41 0.000080 -0.13 -0.54 56. D(H 8,C 6,C 4,H 11) 57.30 0.000802 -0.69 56.61 57. D(H 8,C 6,C 4,C 2) -122.55 0.000811 -0.76 -123.30 58. D(H 7,C 6,C 4,H 11) -56.20 -0.000714 0.73 -55.47 59. D(H 7,C 6,C 4,C 2) 123.96 -0.000705 0.66 124.62 60. D(H 8,C 6,C 5,C 3) 122.47 -0.000809 0.75 123.23 61. D(C 5,C 6,C 4,H 11) -179.76 -0.000088 0.20 -179.56 62. D(C 5,C 6,C 4,C 2) 0.39 -0.000079 0.13 0.53 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.079222 -0.838624 0.122301 C 0.022883 0.238839 0.084500 C 1.299094 0.834776 0.065183 C -1.120779 1.062034 0.061653 C 1.450854 2.182848 0.021875 C -1.020806 2.414744 0.018684 C 0.290785 3.108773 -0.012081 H 0.358668 3.833465 0.818152 H 0.354188 3.761354 -0.900943 H -2.103824 0.600155 0.080599 H -1.915563 3.029370 0.001782 H 2.444862 2.620124 0.009484 H 2.179259 0.198772 0.088331 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.149707 -1.584769 0.231116 1 C 6.0000 0 12.011 0.043243 0.451340 0.159682 2 C 6.0000 0 12.011 2.454931 1.577499 0.123178 3 C 6.0000 0 12.011 -2.117965 2.006954 0.116508 4 C 6.0000 0 12.011 2.741717 4.124986 0.041337 5 C 6.0000 0 12.011 -1.929043 4.563205 0.035307 6 C 6.0000 0 12.011 0.549504 5.874730 -0.022830 7 H 1.0000 0 1.008 0.677784 7.244198 1.546083 8 H 1.0000 0 1.008 0.669319 7.107929 -1.702535 9 H 1.0000 0 1.008 -3.975652 1.134128 0.152309 10 H 1.0000 0 1.008 -3.619889 5.724679 0.003368 11 H 1.0000 0 1.008 4.620120 4.951317 0.017922 12 H 1.0000 0 1.008 4.118203 0.375625 0.166922 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.082949494650 0.00000000 0.00000000 C 2 1 0 1.408626154966 120.45218724 0.00000000 C 2 1 3 1.409303266894 120.34522897 180.35909671 C 3 2 1 1.357278579743 121.46196612 180.19565167 C 4 2 1 1.357079479345 121.53138903 179.78469950 C 6 4 2 1.484214666716 122.13104896 0.23982176 H 7 6 4 1.104116492197 110.22212796 235.40959713 H 7 6 4 1.104515970252 110.10152502 123.23412333 H 4 2 1 1.086310138818 119.06022689 359.88553263 H 6 4 2 1.085652306592 120.27100973 180.00272774 H 5 3 2 1.086009008295 120.17332410 179.89073895 H 3 2 1 1.086153044724 119.08821124 0.02362445 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.046477961756 0.00000000 0.00000000 C 2 1 0 2.661917657965 120.45218724 0.00000000 C 2 1 3 2.663197214070 120.34522897 180.35909671 C 3 2 1 2.564884803152 121.46196612 180.19565167 C 4 2 1 2.564508557926 121.53138903 179.78469950 C 6 4 2 2.804759244042 122.13104896 0.23982176 H 7 6 4 2.086477790198 110.22212796 235.40959713 H 7 6 4 2.087232694318 110.10152502 123.23412333 H 4 2 1 2.052828658867 119.06022689 359.88553263 H 6 4 2 2.051585536119 120.27100973 180.00272774 H 5 3 2 2.052259604649 120.17332410 179.89073895 H 3 2 1 2.052531794054 119.08821124 0.02362445 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.807e-05 Time for diagonalization ... 0.010 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.004 sec Total time needed ... 0.014 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) ... 15494 ( 0.0 sec) # of grid points (after weights+screening) ... 14455 ( 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 0.0 sec Total number of grid points ... 14455 Total number of batches ... 232 Average number of points per batch ... 62 Average number of grid points per atom ... 1112 Average number of shells per batch ... 65.03 (69.18%) Average number of basis functions per batch ... 164.90 (72.32%) Average number of large shells per batch ... 52.60 (80.88%) Average number of large basis fcns per batch ... 133.13 (80.74%) Maximum spatial batch extension ... 16.29, 16.90, 15.04 au Average spatial batch extension ... 0.53, 0.51, 0.57 au Time for grid setup = 0.058 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 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) ... 5720 ( 0.0 sec) # of grid points (after weights+screening) ... 5375 ( 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 0.0 sec Total number of grid points ... 5375 Total number of batches ... 91 Average number of points per batch ... 59 Average number of grid points per atom ... 413 Average number of shells per batch ... 69.54 (73.98%) Average number of basis functions per batch ... 178.46 (78.27%) Average number of large shells per batch ... 57.62 (82.85%) Average number of large basis fcns per batch ... 147.46 (82.63%) Maximum spatial batch extension ... 12.45, 12.96, 16.21 au Average spatial batch extension ... 0.73, 0.80, 1.02 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 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) ... 7288 ( 0.0 sec) # of grid points (after weights+screening) ... 6835 ( 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 0.0 sec Total number of grid points ... 6835 Total number of batches ... 112 Average number of points per batch ... 61 Average number of grid points per atom ... 526 Average number of shells per batch ... 67.40 (71.70%) Average number of basis functions per batch ... 172.47 (75.64%) Average number of large shells per batch ... 55.33 (82.10%) Average number of large basis fcns per batch ... 142.00 (82.33%) Maximum spatial batch extension ... 13.48, 14.26, 18.42 au Average spatial batch extension ... 0.66, 0.70, 0.84 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 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) ... 13484 ( 0.0 sec) # of grid points (after weights+screening) ... 12608 ( 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 0.0 sec Total number of grid points ... 12608 Total number of batches ... 203 Average number of points per batch ... 62 Average number of grid points per atom ... 970 Average number of shells per batch ... 66.52 (70.76%) Average number of basis functions per batch ... 169.93 (74.53%) Average number of large shells per batch ... 53.89 (81.01%) Average number of large basis fcns per batch ... 136.48 (80.32%) Maximum spatial batch extension ... 17.23, 15.82, 14.95 au Average spatial batch extension ... 0.59, 0.54, 0.62 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.209 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 385 GEPOL Volume ... 760.0824 GEPOL Surface-area ... 446.1055 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -232.3436802981 0.000000000000 0.00011887 0.00000429 0.0011386 0.001221825 1 -232.3436864904 -0.000006192269 0.00026624 0.00000845 0.0010248 0.001099564 2 -232.3436960324 -0.000009542046 0.00043380 0.00001361 0.0008206 0.000885933 3 -232.3437073114 -0.000011279015 0.00065317 0.00002058 0.0004924 0.000533892 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -232.34371384 -0.0000065283 0.000017 0.000017 0.000017 0.000000 *** Restarting incremental Fock matrix formation *** 5 -232.34371384 -0.0000000031 0.000006 0.000027 0.000009 0.000000 6 -232.34371385 -0.0000000029 0.000006 0.000012 0.000006 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 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) ... 61030 ( 0.0 sec) # of grid points (after weights+screening) ... 56271 ( 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 ... 0.2 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 56271 Total number of batches ... 884 Average number of points per batch ... 63 Average number of grid points per atom ... 4329 Average number of shells per batch ... 60.30 (64.15%) Average number of basis functions per batch ... 152.07 (66.70%) Average number of large shells per batch ... 48.01 (79.61%) Average number of large basis fcns per batch ... 119.92 (78.86%) Maximum spatial batch extension ... 15.49, 19.38, 38.86 au Average spatial batch extension ... 0.36, 0.36, 0.46 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... 0.000492669 Integrated number of electrons ... 42.999982763 Previous integrated no of electrons ... 43.007043436 Old exchange energy = -3.900285443 Eh New exchange energy = -3.900298931 Eh Exchange energy change after final integration = -0.000013489 Eh Total energy after final integration = -232.343234667 Eh Final COS-X integration done in = 1.571 sec Total Energy : -232.34323467 Eh -6322.38084 eV Last Energy change ... -1.4486e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHDyl.gbw) **** **** DENSITY FILE WAS UPDATED (CHDyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHDyl.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 : 0.771207 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.021207 Total SCF time: 0 days 0 hours 0 min 12 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.343234667095 ------------------------- -------------------- ************************************************************ * 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 ... 0.116 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 228 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 COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000069129 0.000073004 0.000074950 2 C : -0.000128409 -0.000891613 0.000017847 3 C : -0.000180802 0.001355147 -0.000016808 4 C : 0.000423290 0.001423723 -0.000033874 5 C : -0.000977645 -0.001801231 0.000075100 6 C : 0.000777238 -0.001848022 0.000069365 7 C : 0.000338421 0.002297089 -0.000022316 8 H : 0.000111521 -0.000242526 0.000191511 9 H : 0.000124477 -0.000304301 -0.000268018 10 H : -0.000526056 -0.000166528 0.000010863 11 H : -0.000342711 0.000630998 -0.000026099 12 H : 0.000636371 0.000325063 0.000012132 13 H : 0.000417144 -0.000456768 0.000042891 Difference to translation invariance: : 0.0006037098 0.0003940351 0.0001275439 Norm of the cartesian gradient ... 0.0045309845 RMS gradient ... 0.0007255382 MAX gradient ... 0.0022970893 ------- TIMINGS ------- Total SCF gradient time ... 3.596 sec One electron gradient .... 0.030 sec ( 0.8%) Prescreening matrices .... 0.076 sec ( 2.1%) RI-J Coulomb gradient .... 0.324 sec ( 9.0%) COSX gradient .... 1.582 sec ( 44.0%) XC gradient .... 0.961 sec ( 26.7%) CPCM gradient .... 0.266 sec ( 7.4%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.262 sec ( 7.3%) ------------------------------------------------------------------------------ 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 .... 62 Current Energy .... -232.343234667 Eh Current gradient norm .... 0.004530985 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 .... 0.999914797 Lowest eigenvalues of augmented Hessian: -0.000019942 0.014188320 0.016658613 0.017404806 0.020107199 Length of the computed step .... 0.013054791 The final length of the internal step .... 0.013054791 Converting the step to cartesian space: Initial RMS(Int)= 0.0016579602 Transforming coordinates: Iter 0: RMS(Cart)= 0.0012332643 RMS(Int)= 0.0016580028 Iter 1: RMS(Cart)= 0.0000025815 RMS(Int)= 0.0000020207 Iter 2: RMS(Cart)= 0.0000000069 RMS(Int)= 0.0000000071 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000984352 0.0000050000 NO RMS gradient 0.0002885188 0.0001000000 NO MAX gradient 0.0008548544 0.0003000000 NO RMS step 0.0016579602 0.0020000000 YES MAX step 0.0058666720 0.0040000000 NO ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.34 Max(Dihed) 0.23 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,H 0) 1.0829 -0.000029 -0.0000 1.0829 2. B(C 2,C 1) 1.4086 0.000227 -0.0001 1.4085 3. B(C 3,C 1) 1.4093 0.000227 -0.0001 1.4092 4. B(C 4,C 2) 1.3573 -0.000565 0.0007 1.3580 5. B(C 5,C 3) 1.3571 -0.000558 0.0007 1.3578 6. B(C 6,C 5) 1.4842 0.000318 -0.0007 1.4835 7. B(C 6,C 4) 1.4847 0.000301 -0.0007 1.4840 8. B(H 7,C 6) 1.1041 -0.000025 0.0001 1.1042 9. B(H 8,C 6) 1.1045 0.000016 0.0000 1.1045 10. B(H 9,C 3) 1.0863 0.000597 -0.0009 1.0854 11. B(H 10,C 5) 1.0857 0.000654 -0.0010 1.0847 12. B(H 11,C 4) 1.0860 0.000666 -0.0010 1.0850 13. B(H 12,C 2) 1.0862 0.000591 -0.0009 1.0853 14. A(H 0,C 1,C 2) 120.45 0.000239 -0.03 120.43 15. A(H 0,C 1,C 3) 120.35 0.000262 -0.03 120.31 16. A(C 2,C 1,C 3) 119.20 -0.000501 0.06 119.26 17. A(C 4,C 2,H 12) 119.45 -0.000029 0.00 119.45 18. A(C 1,C 2,H 12) 119.09 -0.000135 0.01 119.10 19. A(C 1,C 2,C 4) 121.46 0.000165 -0.01 121.45 20. A(C 1,C 3,H 9) 119.06 -0.000135 0.01 119.07 21. A(C 1,C 3,C 5) 121.53 0.000144 -0.01 121.52 22. A(C 5,C 3,H 9) 119.41 -0.000009 -0.00 119.41 23. A(C 2,C 4,C 6) 122.19 0.000517 -0.11 122.09 24. A(C 2,C 4,H 11) 120.17 -0.000102 0.04 120.21 25. A(C 6,C 4,H 11) 117.63 -0.000414 0.07 117.70 26. A(C 3,C 5,C 6) 122.13 0.000530 -0.11 122.02 27. A(C 6,C 5,H 10) 117.60 -0.000424 0.07 117.67 28. A(C 3,C 5,H 10) 120.27 -0.000106 0.04 120.31 29. A(H 7,C 6,H 8) 102.35 0.000168 -0.34 102.01 30. A(C 5,C 6,H 8) 110.10 0.000195 0.05 110.15 31. A(C 4,C 6,H 8) 110.00 0.000190 0.05 110.05 32. A(C 5,C 6,H 7) 110.22 0.000204 0.02 110.24 33. A(C 4,C 6,H 7) 110.13 0.000214 0.01 110.14 34. A(C 4,C 6,C 5) 113.48 -0.000855 0.19 113.66 35. D(C 4,C 2,C 1,H 0) -179.80 0.000013 -0.05 -179.85 36. D(C 4,C 2,C 1,C 3) -0.16 0.000000 -0.01 -0.17 37. D(H 12,C 2,C 1,H 0) 0.02 0.000016 -0.06 -0.03 38. D(H 12,C 2,C 1,C 3) 179.67 0.000003 -0.02 179.65 39. D(C 5,C 3,C 1,C 2) 0.14 0.000001 0.01 0.15 40. D(H 9,C 3,C 1,C 2) -179.76 -0.000003 0.02 -179.74 41. D(H 9,C 3,C 1,H 0) -0.11 -0.000016 0.05 -0.06 42. D(C 5,C 3,C 1,H 0) 179.78 -0.000012 0.04 179.83 43. D(H 11,C 4,C 2,H 12) 0.06 -0.000003 0.00 0.07 44. D(H 11,C 4,C 2,C 1) 179.89 -0.000000 -0.01 179.88 45. D(C 6,C 4,C 2,H 12) 179.97 -0.000006 0.03 180.00 46. D(C 6,C 4,C 2,C 1) -0.20 -0.000004 0.02 -0.18 47. D(H 10,C 5,C 3,C 1) -180.00 -0.000003 0.01 -179.99 48. D(C 6,C 5,C 3,H 9) -179.86 0.000005 -0.02 -179.88 49. D(C 6,C 5,C 3,C 1) 0.24 0.000002 -0.01 0.23 50. D(H 10,C 5,C 3,H 9) -0.10 0.000000 -0.00 -0.10 51. D(H 8,C 6,C 5,H 10) -56.53 -0.000222 0.21 -56.32 52. D(H 7,C 6,C 5,H 10) 55.64 0.000196 -0.16 55.48 53. D(H 7,C 6,C 5,C 3) -124.59 0.000192 -0.13 -124.73 54. D(C 4,C 6,C 5,H 10) 179.68 0.000004 0.00 179.68 55. D(C 4,C 6,C 5,C 3) -0.55 -0.000000 0.02 -0.53 56. D(H 8,C 6,C 4,H 11) 56.60 0.000220 -0.21 56.39 57. D(H 8,C 6,C 4,C 2) -123.31 0.000224 -0.23 -123.54 58. D(H 7,C 6,C 4,H 11) -55.47 -0.000199 0.16 -55.31 59. D(H 7,C 6,C 4,C 2) 124.62 -0.000195 0.14 124.76 60. D(H 8,C 6,C 5,C 3) 123.23 -0.000226 0.23 123.47 61. D(C 5,C 6,C 4,H 11) -179.56 -0.000002 -0.00 -179.56 62. D(C 5,C 6,C 4,C 2) 0.53 0.000001 -0.02 0.51 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.079233 -0.838318 0.121978 C 0.022932 0.239154 0.084652 C 1.299362 0.834406 0.065260 C -1.121059 1.061733 0.061720 C 1.451570 2.183144 0.021592 C -1.021467 2.415178 0.018406 C 0.290579 3.106786 -0.012209 H 0.358701 3.833493 0.816419 H 0.354259 3.762452 -0.898797 H -2.103159 0.599996 0.080981 H -1.915194 3.029541 0.001542 H 2.444492 2.620369 0.009220 H 2.178618 0.198694 0.088756 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.149729 -1.584192 0.230505 1 C 6.0000 0 12.011 0.043335 0.451936 0.159969 2 C 6.0000 0 12.011 2.455439 1.576800 0.123324 3 C 6.0000 0 12.011 -2.118494 2.006384 0.116634 4 C 6.0000 0 12.011 2.743070 4.125544 0.040803 5 C 6.0000 0 12.011 -1.930293 4.564026 0.034782 6 C 6.0000 0 12.011 0.549114 5.870974 -0.023071 7 H 1.0000 0 1.008 0.677846 7.244252 1.542808 8 H 1.0000 0 1.008 0.669453 7.110005 -1.698481 9 H 1.0000 0 1.008 -3.974394 1.133828 0.153032 10 H 1.0000 0 1.008 -3.619193 5.725003 0.002914 11 H 1.0000 0 1.008 4.619421 4.951780 0.017423 12 H 1.0000 0 1.008 4.116991 0.375478 0.167725 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.082949069675 0.00000000 0.00000000 C 2 1 0 1.408536547579 120.42647072 0.00000000 C 2 1 3 1.409211050196 120.31411143 180.31987040 C 3 2 1 1.358001092291 121.44857578 180.14978886 C 4 2 1 1.357795949626 121.52166255 179.82974296 C 6 4 2 1.483483094536 122.02176385 0.22439581 H 7 6 4 1.104249864066 110.23585552 235.27321971 H 7 6 4 1.104533027426 110.13919006 123.46870576 H 4 2 1 1.085399608770 119.07339828 359.93918705 H 6 4 2 1.084654187955 120.30864933 180.00932822 H 5 3 2 1.084994863858 120.20950569 179.88537422 H 3 2 1 1.085251931326 119.10100154 359.96821395 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.046477158670 0.00000000 0.00000000 C 2 1 0 2.661748324544 120.42647072 0.00000000 C 2 1 3 2.663022949766 120.31411143 180.31987040 C 3 2 1 2.566250153995 121.44857578 180.14978886 C 4 2 1 2.565862490540 121.52166255 179.82974296 C 6 4 2 2.803376772976 122.02176385 0.22439581 H 7 6 4 2.086729826505 110.23585552 235.27321971 H 7 6 4 2.087264927705 110.13919006 123.46870576 H 4 2 1 2.051108006440 119.07339828 359.93918705 H 6 4 2 2.049699365246 120.30864933 180.00932822 H 5 3 2 2.050343149403 120.20950569 179.88537422 H 3 2 1 2.050828936516 119.10100154 359.96821395 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.805e-05 Time for diagonalization ... 0.009 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.004 sec Total time needed ... 0.013 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) ... 15494 ( 0.0 sec) # of grid points (after weights+screening) ... 14456 ( 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 0.0 sec Total number of grid points ... 14456 Total number of batches ... 231 Average number of points per batch ... 62 Average number of grid points per atom ... 1112 Average number of shells per batch ... 65.03 (69.18%) Average number of basis functions per batch ... 164.90 (72.32%) Average number of large shells per batch ... 52.60 (80.88%) Average number of large basis fcns per batch ... 133.13 (80.74%) Maximum spatial batch extension ... 16.29, 16.90, 15.04 au Average spatial batch extension ... 0.54, 0.52, 0.58 au Time for grid setup = 0.048 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 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) ... 5720 ( 0.0 sec) # of grid points (after weights+screening) ... 5375 ( 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 0.0 sec Total number of grid points ... 5375 Total number of batches ... 91 Average number of points per batch ... 59 Average number of grid points per atom ... 413 Average number of shells per batch ... 69.31 (73.73%) Average number of basis functions per batch ... 177.46 (77.83%) Average number of large shells per batch ... 57.62 (83.13%) Average number of large basis fcns per batch ... 147.62 (83.18%) Maximum spatial batch extension ... 12.45, 12.96, 16.21 au Average spatial batch extension ... 0.73, 0.80, 1.04 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 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) ... 7288 ( 0.0 sec) # of grid points (after weights+screening) ... 6836 ( 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 0.0 sec Total number of grid points ... 6836 Total number of batches ... 112 Average number of points per batch ... 61 Average number of grid points per atom ... 526 Average number of shells per batch ... 67.40 (71.70%) Average number of basis functions per batch ... 172.47 (75.64%) Average number of large shells per batch ... 55.40 (82.20%) Average number of large basis fcns per batch ... 142.20 (82.45%) Maximum spatial batch extension ... 13.47, 14.26, 18.42 au Average spatial batch extension ... 0.66, 0.70, 0.84 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 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) ... 13484 ( 0.0 sec) # of grid points (after weights+screening) ... 12606 ( 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 0.0 sec Total number of grid points ... 12606 Total number of batches ... 203 Average number of points per batch ... 62 Average number of grid points per atom ... 970 Average number of shells per batch ... 66.52 (70.76%) Average number of basis functions per batch ... 169.93 (74.53%) Average number of large shells per batch ... 53.93 (81.07%) Average number of large basis fcns per batch ... 136.59 (80.38%) Maximum spatial batch extension ... 17.23, 15.82, 14.95 au Average spatial batch extension ... 0.59, 0.54, 0.62 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.209 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 385 GEPOL Volume ... 759.8374 GEPOL Surface-area ... 446.0068 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -232.3437278084 0.000000000000 0.00007009 0.00000162 0.0004309 0.000416520 1 -232.3437285368 -0.000000728473 0.00012521 0.00000323 0.0003878 0.000374557 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 2 -232.34372964 -0.0000011053 0.000311 0.000311 0.000200 0.000005 *** Restarting incremental Fock matrix formation *** 3 -232.34373095 -0.0000013035 0.000186 0.000347 0.000300 0.000007 4 -232.34373168 -0.0000007309 0.000034 0.000156 0.000079 0.000002 5 -232.34373166 0.0000000126 0.000060 0.000095 0.000028 0.000001 6 -232.34373170 -0.0000000383 0.000010 0.000030 0.000013 0.000000 7 -232.34373171 -0.0000000031 0.000008 0.000015 0.000008 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * 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) ... 61030 ( 0.0 sec) # of grid points (after weights+screening) ... 56273 ( 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 ... 0.2 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 56273 Total number of batches ... 886 Average number of points per batch ... 63 Average number of grid points per atom ... 4329 Average number of shells per batch ... 60.29 (64.14%) Average number of basis functions per batch ... 152.08 (66.70%) Average number of large shells per batch ... 48.00 (79.61%) Average number of large basis fcns per batch ... 119.86 (78.81%) Maximum spatial batch extension ... 15.50, 19.38, 38.86 au Average spatial batch extension ... 0.35, 0.36, 0.45 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... 0.000500127 Integrated number of electrons ... 42.999983544 Previous integrated no of electrons ... 43.007077881 Old exchange energy = -3.900406802 Eh New exchange energy = -3.900420442 Eh Exchange energy change after final integration = -0.000013641 Eh Total energy after final integration = -232.343245217 Eh Final COS-X integration done in = 1.563 sec Total Energy : -232.34324522 Eh -6322.38113 eV Last Energy change ... 1.4813e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHDyl.gbw) **** **** DENSITY FILE WAS UPDATED (CHDyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHDyl.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 : 0.771254 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.021254 Total SCF time: 0 days 0 hours 0 min 14 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.343245217239 ------------------------- -------------------- ************************************************************ * 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 ... 0.116 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 228 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 COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000072512 0.000090700 0.000052130 2 C : -0.000115435 -0.000791308 0.000034391 3 C : 0.000137821 0.000380189 0.000012561 4 C : -0.000058292 0.000523118 -0.000006287 5 C : -0.000133129 -0.000522915 0.000028278 6 C : 0.000186505 -0.000435407 0.000016036 7 C : 0.000212217 0.001034330 -0.000031751 8 H : 0.000129710 -0.000072944 -0.000071880 9 H : 0.000140059 -0.000120081 0.000028158 10 H : 0.000007091 0.000108477 0.000013906 11 H : 0.000150060 0.000258025 -0.000013007 12 H : 0.000075406 0.000044933 0.000021859 13 H : -0.000053894 -0.000095562 0.000045285 Difference to translation invariance: : 0.0006056068 0.0004015552 0.0001296814 Norm of the cartesian gradient ... 0.0017075770 RMS gradient ... 0.0002734311 MAX gradient ... 0.0010343305 ------- TIMINGS ------- Total SCF gradient time ... 3.592 sec One electron gradient .... 0.030 sec ( 0.8%) Prescreening matrices .... 0.076 sec ( 2.1%) RI-J Coulomb gradient .... 0.325 sec ( 9.0%) COSX gradient .... 1.590 sec ( 44.3%) XC gradient .... 0.963 sec ( 26.8%) CPCM gradient .... 0.267 sec ( 7.4%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.262 sec ( 7.3%) ------------------------------------------------------------------------------ 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 .... 62 Current Energy .... -232.343245217 Eh Current gradient norm .... 0.001707577 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 .... 0.999981213 Lowest eigenvalues of augmented Hessian: -0.000004411 0.014100956 0.016658714 0.017413124 0.020107205 Length of the computed step .... 0.006129901 The final length of the internal step .... 0.006129901 Converting the step to cartesian space: Initial RMS(Int)= 0.0007784982 Transforming coordinates: Iter 0: RMS(Cart)= 0.0008340223 RMS(Int)= 0.7979396446 Iter 1: RMS(Cart)= 0.0000008168 RMS(Int)= 0.0000005454 Iter 2: RMS(Cart)= 0.0000000007 RMS(Int)= 0.0000000007 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000105501 0.0000050000 NO RMS gradient 0.0001261820 0.0001000000 NO MAX gradient 0.0004049712 0.0003000000 NO RMS step 0.0007784982 0.0020000000 YES MAX step 0.0021079982 0.0040000000 YES ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.12 Max(Dihed) 0.11 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,H 0) 1.0829 -0.000047 0.0001 1.0830 2. B(C 2,C 1) 1.4085 0.000236 -0.0003 1.4083 3. B(C 3,C 1) 1.4092 0.000235 -0.0003 1.4089 4. B(C 4,C 2) 1.3580 0.000005 0.0002 1.3582 5. B(C 5,C 3) 1.3578 0.000007 0.0002 1.3580 6. B(C 6,C 5) 1.4835 0.000098 -0.0003 1.4832 7. B(C 6,C 4) 1.4840 0.000093 -0.0003 1.4837 8. B(H 7,C 6) 1.1042 -0.000111 0.0002 1.1044 9. B(H 8,C 6) 1.1045 -0.000113 0.0002 1.1047 10. B(H 9,C 3) 1.0854 -0.000002 -0.0002 1.0852 11. B(H 10,C 5) 1.0847 0.000037 -0.0003 1.0844 12. B(H 11,C 4) 1.0850 0.000039 -0.0003 1.0847 13. B(H 12,C 2) 1.0853 -0.000002 -0.0002 1.0851 14. A(H 0,C 1,C 2) 120.43 0.000194 -0.04 120.39 15. A(H 0,C 1,C 3) 120.31 0.000207 -0.04 120.27 16. A(C 2,C 1,C 3) 119.26 -0.000402 0.08 119.34 17. A(C 4,C 2,H 12) 119.45 -0.000034 0.01 119.46 18. A(C 1,C 2,H 12) 119.10 -0.000107 0.02 119.12 19. A(C 1,C 2,C 4) 121.45 0.000141 -0.03 121.42 20. A(C 1,C 3,H 9) 119.07 -0.000108 0.02 119.10 21. A(C 1,C 3,C 5) 121.52 0.000133 -0.03 121.49 22. A(C 5,C 3,H 9) 119.40 -0.000025 0.00 119.41 23. A(C 2,C 4,C 6) 122.09 0.000263 -0.07 122.01 24. A(C 2,C 4,H 11) 120.21 -0.000007 0.01 120.22 25. A(C 6,C 4,H 11) 117.70 -0.000256 0.07 117.77 26. A(C 3,C 5,C 6) 122.02 0.000269 -0.07 121.95 27. A(C 6,C 5,H 10) 117.67 -0.000263 0.07 117.74 28. A(C 3,C 5,H 10) 120.31 -0.000006 0.01 120.32 29. A(H 7,C 6,H 8) 102.01 -0.000002 -0.10 101.91 30. A(C 5,C 6,H 8) 110.14 0.000113 -0.01 110.13 31. A(C 4,C 6,H 8) 110.04 0.000111 -0.01 110.03 32. A(C 5,C 6,H 7) 110.24 0.000113 -0.01 110.22 33. A(C 4,C 6,H 7) 110.14 0.000120 -0.02 110.12 34. A(C 4,C 6,C 5) 113.66 -0.000405 0.12 113.78 35. D(C 4,C 2,C 1,H 0) -179.85 0.000005 -0.02 -179.87 36. D(C 4,C 2,C 1,C 3) -0.17 -0.000004 0.02 -0.15 37. D(H 12,C 2,C 1,H 0) -0.03 0.000004 -0.02 -0.05 38. D(H 12,C 2,C 1,C 3) 179.65 -0.000005 0.02 179.67 39. D(C 5,C 3,C 1,C 2) 0.15 0.000005 -0.02 0.13 40. D(H 9,C 3,C 1,C 2) -179.74 0.000005 -0.02 -179.77 41. D(H 9,C 3,C 1,H 0) -0.06 -0.000004 0.02 -0.04 42. D(C 5,C 3,C 1,H 0) 179.83 -0.000004 0.02 179.85 43. D(H 11,C 4,C 2,H 12) 0.07 -0.000001 0.01 0.07 44. D(H 11,C 4,C 2,C 1) 179.89 -0.000002 0.01 179.89 45. D(C 6,C 4,C 2,H 12) 180.00 -0.000001 0.01 180.01 46. D(C 6,C 4,C 2,C 1) -0.18 -0.000002 0.02 -0.17 47. D(H 10,C 5,C 3,C 1) -179.99 -0.000000 -0.01 -180.00 48. D(C 6,C 5,C 3,H 9) -179.89 0.000000 -0.01 -179.90 49. D(C 6,C 5,C 3,C 1) 0.22 0.000001 -0.01 0.21 50. D(H 10,C 5,C 3,H 9) -0.10 -0.000001 -0.00 -0.10 51. D(H 8,C 6,C 5,H 10) -56.32 -0.000070 0.10 -56.22 52. D(H 7,C 6,C 5,H 10) 55.48 0.000051 -0.02 55.46 53. D(H 7,C 6,C 5,C 3) -124.73 0.000050 -0.02 -124.74 54. D(C 4,C 6,C 5,H 10) 179.68 -0.000004 0.03 179.72 55. D(C 4,C 6,C 5,C 3) -0.53 -0.000004 0.04 -0.48 56. D(H 8,C 6,C 4,H 11) 56.39 0.000069 -0.10 56.29 57. D(H 8,C 6,C 4,C 2) -123.54 0.000069 -0.11 -123.65 58. D(H 7,C 6,C 4,H 11) -55.31 -0.000053 0.02 -55.28 59. D(H 7,C 6,C 4,C 2) 124.76 -0.000053 0.02 124.78 60. D(H 8,C 6,C 5,C 3) 123.47 -0.000070 0.11 123.58 61. D(C 5,C 6,C 4,H 11) -179.56 0.000005 -0.04 -179.60 62. D(C 5,C 6,C 4,C 2) 0.51 0.000005 -0.04 0.46 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.079171 -0.837350 0.122164 C 0.023042 0.240210 0.085000 C 1.299663 0.834405 0.065327 C -1.121324 1.061793 0.061768 C 1.452193 2.183282 0.021357 C -1.022061 2.415437 0.018167 C 0.290454 3.105551 -0.012063 H 0.358646 3.832664 0.816459 H 0.354247 3.762505 -0.897902 H -2.103100 0.599819 0.080937 H -1.915648 3.029521 0.000954 H 2.444910 2.620285 0.008596 H 2.178547 0.198507 0.088755 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.149611 -1.582362 0.230857 1 C 6.0000 0 12.011 0.043543 0.453931 0.160627 2 C 6.0000 0 12.011 2.456007 1.576797 0.123450 3 C 6.0000 0 12.011 -2.118996 2.006499 0.116724 4 C 6.0000 0 12.011 2.744248 4.125806 0.040359 5 C 6.0000 0 12.011 -1.931415 4.564515 0.034331 6 C 6.0000 0 12.011 0.548879 5.868640 -0.022795 7 H 1.0000 0 1.008 0.677743 7.242686 1.542883 8 H 1.0000 0 1.008 0.669431 7.110104 -1.696789 9 H 1.0000 0 1.008 -3.974282 1.133494 0.152949 10 H 1.0000 0 1.008 -3.620050 5.724965 0.001803 11 H 1.0000 0 1.008 4.620209 4.951620 0.016244 12 H 1.0000 0 1.008 4.116858 0.375124 0.167723 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.083034555920 0.00000000 0.00000000 C 2 1 0 1.408266824830 120.38672482 0.00000000 C 2 1 3 1.408940776253 120.27066208 180.27879951 C 3 2 1 1.358186121938 121.41949409 180.12527119 C 4 2 1 1.357978555719 121.49465784 179.85342419 C 6 4 2 1.483194327437 121.94755144 0.21009831 H 7 6 4 1.104441936618 110.22290349 235.25666126 H 7 6 4 1.104703670101 110.12974242 123.57986416 H 4 2 1 1.085205141771 119.09626443 359.95894835 H 6 4 2 1.084386282235 120.31562111 180.00301706 H 5 3 2 1.084720800172 120.21653267 179.89485288 H 3 2 1 1.085058703086 119.12351347 359.94769994 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.046638704262 0.00000000 0.00000000 C 2 1 0 2.661238622415 120.38672482 0.00000000 C 2 1 3 2.662512206032 120.27066208 180.27879951 C 3 2 1 2.566599809356 121.41949409 180.12527119 C 4 2 1 2.566207566046 121.49465784 179.85342419 C 6 4 2 2.802831082241 121.94755144 0.21009831 H 7 6 4 2.087092791025 110.22290349 235.25666126 H 7 6 4 2.087587395628 110.12974242 123.57986416 H 4 2 1 2.050740517070 119.09626443 359.95894835 H 6 4 2 2.049193096805 120.31562111 180.00301706 H 5 3 2 2.049825244094 120.21653267 179.89485288 H 3 2 1 2.050463788060 119.12351347 359.94769994 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.800e-05 Time for diagonalization ... 0.010 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.004 sec Total time needed ... 0.014 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) ... 15494 ( 0.0 sec) # of grid points (after weights+screening) ... 14456 ( 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 0.0 sec Total number of grid points ... 14456 Total number of batches ... 231 Average number of points per batch ... 62 Average number of grid points per atom ... 1112 Average number of shells per batch ... 65.03 (69.18%) Average number of basis functions per batch ... 164.90 (72.32%) Average number of large shells per batch ... 52.60 (80.88%) Average number of large basis fcns per batch ... 133.13 (80.74%) Maximum spatial batch extension ... 18.10, 16.90, 15.04 au Average spatial batch extension ... 0.55, 0.52, 0.58 au Time for grid setup = 0.047 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 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) ... 5720 ( 0.0 sec) # of grid points (after weights+screening) ... 5375 ( 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 0.0 sec Total number of grid points ... 5375 Total number of batches ... 91 Average number of points per batch ... 59 Average number of grid points per atom ... 413 Average number of shells per batch ... 69.31 (73.73%) Average number of basis functions per batch ... 177.46 (77.83%) Average number of large shells per batch ... 57.62 (83.13%) Average number of large basis fcns per batch ... 147.62 (83.18%) Maximum spatial batch extension ... 12.45, 12.96, 16.21 au Average spatial batch extension ... 0.73, 0.80, 1.04 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 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) ... 7288 ( 0.0 sec) # of grid points (after weights+screening) ... 6835 ( 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 0.0 sec Total number of grid points ... 6835 Total number of batches ... 112 Average number of points per batch ... 61 Average number of grid points per atom ... 526 Average number of shells per batch ... 67.47 (71.77%) Average number of basis functions per batch ... 172.93 (75.85%) Average number of large shells per batch ... 55.40 (82.11%) Average number of large basis fcns per batch ... 142.20 (82.23%) Maximum spatial batch extension ... 13.47, 14.26, 18.42 au Average spatial batch extension ... 0.66, 0.70, 0.85 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 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) ... 13484 ( 0.0 sec) # of grid points (after weights+screening) ... 12606 ( 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 0.0 sec Total number of grid points ... 12606 Total number of batches ... 203 Average number of points per batch ... 62 Average number of grid points per atom ... 970 Average number of shells per batch ... 66.52 (70.76%) Average number of basis functions per batch ... 169.93 (74.53%) Average number of large shells per batch ... 53.89 (81.01%) Average number of large basis fcns per batch ... 136.48 (80.32%) Maximum spatial batch extension ... 17.23, 15.82, 14.95 au Average spatial batch extension ... 0.59, 0.54, 0.62 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.208 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 386 GEPOL Volume ... 759.6778 GEPOL Surface-area ... 445.9532 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -232.34373577 -232.3437357680 0.000192 0.000192 0.000059 0.000001 *** Restarting incremental Fock matrix formation *** 1 -232.34373599 -0.0000002214 0.000173 0.000344 0.000527 0.000010 2 -232.34373696 -0.0000009709 0.000022 0.000069 0.000063 0.000001 3 -232.34373696 0.0000000000 0.000021 0.000031 0.000015 0.000000 4 -232.34373698 -0.0000000168 0.000006 0.000024 0.000006 0.000000 5 -232.34373698 0.0000000020 0.000007 0.000012 0.000004 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 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) ... 61030 ( 0.0 sec) # of grid points (after weights+screening) ... 56269 ( 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 ... 0.2 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 56269 Total number of batches ... 886 Average number of points per batch ... 63 Average number of grid points per atom ... 4328 Average number of shells per batch ... 60.29 (64.13%) Average number of basis functions per batch ... 152.16 (66.74%) Average number of large shells per batch ... 48.02 (79.65%) Average number of large basis fcns per batch ... 120.02 (78.88%) Maximum spatial batch extension ... 15.50, 19.38, 38.86 au Average spatial batch extension ... 0.35, 0.36, 0.45 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... 0.000504026 Integrated number of electrons ... 42.999983914 Previous integrated no of electrons ... 43.007096274 Old exchange energy = -3.900458909 Eh New exchange energy = -3.900472706 Eh Exchange energy change after final integration = -0.000013797 Eh Total energy after final integration = -232.343246744 Eh Final COS-X integration done in = 1.573 sec Total Energy : -232.34324674 Eh -6322.38117 eV Last Energy change ... 1.2718e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4409e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHDyl.gbw) **** **** DENSITY FILE WAS UPDATED (CHDyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHDyl.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 : 0.771266 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.021266 Total SCF time: 0 days 0 hours 0 min 11 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.343246744465 ------------------------- -------------------- ************************************************************ * 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 ... 0.116 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 228 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 COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000079191 0.000064351 0.000040636 2 C : -0.000061814 -0.000267199 0.000037030 3 C : 0.000108115 -0.000011806 0.000024542 4 C : -0.000094053 0.000131208 0.000005780 5 C : 0.000175003 -0.000026430 0.000003817 6 C : -0.000025976 0.000111367 -0.000013912 7 C : 0.000135579 0.000244853 0.000011425 8 H : 0.000138445 -0.000003601 -0.000073639 9 H : 0.000146387 -0.000046761 0.000023502 10 H : 0.000102692 0.000192023 0.000013511 11 H : 0.000227758 0.000106640 -0.000011555 12 H : -0.000033437 -0.000089977 0.000021410 13 H : -0.000133240 0.000000693 0.000045351 Difference to translation invariance: : 0.0006062683 0.0004053609 0.0001278995 Norm of the cartesian gradient ... 0.0006629374 RMS gradient ... 0.0001061549 MAX gradient ... 0.0002671992 ------- TIMINGS ------- Total SCF gradient time ... 3.623 sec One electron gradient .... 0.030 sec ( 0.8%) Prescreening matrices .... 0.076 sec ( 2.1%) RI-J Coulomb gradient .... 0.323 sec ( 8.9%) COSX gradient .... 1.599 sec ( 44.1%) XC gradient .... 0.940 sec ( 25.9%) CPCM gradient .... 0.267 sec ( 7.4%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.262 sec ( 7.2%) ------------------------------------------------------------------------------ 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 .... 62 Current Energy .... -232.343246744 Eh Current gradient norm .... 0.000662937 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 .... 0.999997299 Lowest eigenvalues of augmented Hessian: -0.000000481 0.013744772 0.016658702 0.017406931 0.020107157 Length of the computed step .... 0.002324037 The final length of the internal step .... 0.002324037 Converting the step to cartesian space: Initial RMS(Int)= 0.0002951530 Transforming coordinates: Iter 0: RMS(Cart)= 0.0004050046 RMS(Int)= 0.7979529925 Iter 1: RMS(Cart)= 0.0000001037 RMS(Int)= 0.0000000775 Iter 2: RMS(Cart)= 0.0000000000 RMS(Int)= 0.0000000000 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000015272 0.0000050000 YES RMS gradient 0.0000491978 0.0001000000 YES MAX gradient 0.0001400365 0.0003000000 YES RMS step 0.0002951530 0.0020000000 YES MAX step 0.0007316247 0.0040000000 YES ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.03 Max(Dihed) 0.04 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,H 0) 1.0830 -0.000020 0.0000 1.0831 2. B(C 2,C 1) 1.4083 0.000092 -0.0001 1.4081 3. B(C 3,C 1) 1.4089 0.000092 -0.0001 1.4088 4. B(C 4,C 2) 1.3582 0.000062 -0.0000 1.3582 5. B(C 5,C 3) 1.3580 0.000061 -0.0000 1.3580 6. B(C 6,C 5) 1.4832 0.000004 -0.0000 1.4832 7. B(C 6,C 4) 1.4837 0.000003 -0.0000 1.4837 8. B(H 7,C 6) 1.1044 -0.000066 0.0001 1.1045 9. B(H 8,C 6) 1.1047 -0.000066 0.0001 1.1048 10. B(H 9,C 3) 1.0852 -0.000124 0.0001 1.0853 11. B(H 10,C 5) 1.0844 -0.000113 0.0001 1.0845 12. B(H 11,C 4) 1.0847 -0.000115 0.0001 1.0848 13. B(H 12,C 2) 1.0851 -0.000122 0.0001 1.0852 14. A(H 0,C 1,C 2) 120.39 0.000068 -0.02 120.37 15. A(H 0,C 1,C 3) 120.27 0.000072 -0.02 120.25 16. A(C 2,C 1,C 3) 119.34 -0.000140 0.03 119.37 17. A(C 4,C 2,H 12) 119.46 -0.000025 0.01 119.46 18. A(C 1,C 2,H 12) 119.12 -0.000033 0.01 119.13 19. A(C 1,C 2,C 4) 121.42 0.000058 -0.01 121.41 20. A(C 1,C 3,H 9) 119.10 -0.000034 0.01 119.10 21. A(C 1,C 3,C 5) 121.49 0.000057 -0.01 121.48 22. A(C 5,C 3,H 9) 119.41 -0.000023 0.00 119.41 23. A(C 2,C 4,C 6) 122.01 0.000045 -0.02 122.00 24. A(C 2,C 4,H 11) 120.22 0.000020 -0.00 120.21 25. A(C 6,C 4,H 11) 117.77 -0.000065 0.02 117.79 26. A(C 3,C 5,C 6) 121.95 0.000046 -0.02 121.93 27. A(C 6,C 5,H 10) 117.74 -0.000068 0.02 117.76 28. A(C 3,C 5,H 10) 120.32 0.000023 -0.00 120.31 29. A(H 7,C 6,H 8) 101.92 -0.000003 -0.01 101.90 30. A(C 5,C 6,H 8) 110.13 0.000016 -0.00 110.13 31. A(C 4,C 6,H 8) 110.03 0.000015 -0.00 110.03 32. A(C 5,C 6,H 7) 110.22 0.000021 -0.01 110.22 33. A(C 4,C 6,H 7) 110.12 0.000024 -0.01 110.11 34. A(C 4,C 6,C 5) 113.78 -0.000065 0.03 113.81 35. D(C 4,C 2,C 1,H 0) -179.87 -0.000001 -0.00 -179.88 36. D(C 4,C 2,C 1,C 3) -0.15 -0.000002 0.01 -0.14 37. D(H 12,C 2,C 1,H 0) -0.05 -0.000002 0.00 -0.05 38. D(H 12,C 2,C 1,C 3) 179.67 -0.000003 0.02 179.69 39. D(C 5,C 3,C 1,C 2) 0.13 0.000003 -0.01 0.12 40. D(H 9,C 3,C 1,C 2) -179.77 0.000003 -0.02 -179.78 41. D(H 9,C 3,C 1,H 0) -0.04 0.000002 -0.00 -0.04 42. D(C 5,C 3,C 1,H 0) 179.85 0.000001 0.00 179.85 43. D(H 11,C 4,C 2,H 12) 0.07 0.000000 0.00 0.08 44. D(H 11,C 4,C 2,C 1) 179.89 -0.000000 0.01 179.90 45. D(C 6,C 4,C 2,H 12) -179.99 0.000001 0.00 -179.98 46. D(C 6,C 4,C 2,C 1) -0.17 0.000001 0.01 -0.16 47. D(H 10,C 5,C 3,C 1) -180.00 -0.000001 -0.01 -180.00 48. D(C 6,C 5,C 3,H 9) -179.90 -0.000001 -0.00 -179.90 49. D(C 6,C 5,C 3,C 1) 0.21 -0.000001 -0.01 0.20 50. D(H 10,C 5,C 3,H 9) -0.10 -0.000001 -0.00 -0.10 51. D(H 8,C 6,C 5,H 10) -56.22 -0.000016 0.04 -56.18 52. D(H 7,C 6,C 5,H 10) 55.46 -0.000000 0.02 55.48 53. D(H 7,C 6,C 5,C 3) -124.74 0.000000 0.02 -124.72 54. D(C 4,C 6,C 5,H 10) 179.72 -0.000001 0.02 179.74 55. D(C 4,C 6,C 5,C 3) -0.49 -0.000000 0.03 -0.46 56. D(H 8,C 6,C 4,H 11) 56.28 0.000016 -0.04 56.24 57. D(H 8,C 6,C 4,C 2) -123.65 0.000015 -0.04 -123.70 58. D(H 7,C 6,C 4,H 11) -55.28 -0.000001 -0.02 -55.30 59. D(H 7,C 6,C 4,C 2) 124.78 -0.000002 -0.02 124.76 60. D(H 8,C 6,C 5,C 3) 123.58 -0.000016 0.04 123.62 61. D(C 5,C 6,C 4,H 11) -179.60 0.000001 -0.02 -179.62 62. D(C 5,C 6,C 4,C 2) 0.46 0.000001 -0.03 0.44 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 7 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.079143 -0.836946 0.122490 C 0.023086 0.240650 0.085212 C 1.299764 0.834429 0.065339 C -1.121412 1.061836 0.061771 C 1.452359 2.183282 0.021209 C -1.022224 2.415469 0.018022 C 0.290425 3.105256 -0.011976 H 0.358618 3.832235 0.816805 H 0.354258 3.762699 -0.897575 H -2.103225 0.599681 0.080828 H -1.915956 3.029488 0.000550 H 2.445202 2.620207 0.008177 H 2.178647 0.198343 0.088667 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.149558 -1.581599 0.231472 1 C 6.0000 0 12.011 0.043627 0.454763 0.161027 2 C 6.0000 0 12.011 2.456198 1.576843 0.123473 3 C 6.0000 0 12.011 -2.119161 2.006579 0.116730 4 C 6.0000 0 12.011 2.744560 4.125805 0.040080 5 C 6.0000 0 12.011 -1.931723 4.564575 0.034058 6 C 6.0000 0 12.011 0.548823 5.868083 -0.022631 7 H 1.0000 0 1.008 0.677691 7.241875 1.543538 8 H 1.0000 0 1.008 0.669452 7.110470 -1.696170 9 H 1.0000 0 1.008 -3.974519 1.133233 0.152743 10 H 1.0000 0 1.008 -3.620632 5.724903 0.001040 11 H 1.0000 0 1.008 4.620762 4.951474 0.015452 12 H 1.0000 0 1.008 4.117047 0.374815 0.167556 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.083076808489 0.00000000 0.00000000 C 2 1 0 1.408145317568 120.37133199 0.00000000 C 2 1 3 1.408819128328 120.25395859 180.26513482 C 3 2 1 1.358174196964 121.40621975 180.12440142 C 4 2 1 1.357967280714 121.48176204 179.85365908 C 6 4 2 1.483155695870 121.93064145 0.20284739 H 7 6 4 1.104548484520 110.21638662 235.27719655 H 7 6 4 1.104803856477 110.12732685 123.62161788 H 4 2 1 1.085314317146 119.10470916 359.95527941 H 6 4 2 1.084473387848 120.31198839 179.99742372 H 5 3 2 1.084809557287 120.21332841 179.90161171 H 3 2 1 1.085166042528 119.13166164 359.95107772 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.046718550046 0.00000000 0.00000000 C 2 1 0 2.661009006966 120.37133199 0.00000000 C 2 1 3 2.662282324769 120.25395859 180.26513482 C 3 2 1 2.566577274420 121.40621975 180.12440142 C 4 2 1 2.566186259375 121.48176204 179.85365908 C 6 4 2 2.802758079160 121.93064145 0.20284739 H 7 6 4 2.087294137380 110.21638662 235.27719655 H 7 6 4 2.087776720442 110.12732685 123.62161788 H 4 2 1 2.050946828630 119.10470916 359.95527941 H 6 4 2 2.049357702558 120.31198839 179.99742372 H 5 3 2 2.049992970733 120.21332841 179.90161171 H 3 2 1 2.050666630209 119.13166164 359.95107772 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7H basis set group => 1 Atom 8H basis set group => 1 Atom 9H basis set group => 1 Atom 10H basis set group => 1 Atom 11H basis set group => 1 Atom 12H basis set group => 1 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7H basis set group => 1 Atom 8H basis set group => 1 Atom 9H basis set group => 1 Atom 10H basis set group => 1 Atom 11H basis set group => 1 Atom 12H basis set group => 1 ************************************************************ * 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 ... 162 # of primitive gaussian functions ... 332 # of contracted shells ... 94 # of contracted basis functions ... 228 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 200 # of primitive gaussian functions ... 532 # of contracted shells ... 125 # of contracted aux-basis functions ... 371 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.63 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) 4324 of 4465 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.001 sec) Storage of shell pair data ... done ( 0.013 sec) Shell pair data done in ( 0.015 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.227 sec ( 0.004 min) One electron matrix time ... 0.025 sec ( 0.000 min) = 11.1% Schwartz matrix evaluation time ... 0.158 sec ( 0.003 min) = 69.8% Two index repulsion integral time ... 0.003 sec ( 0.000 min) = 1.4% Cholesky decomposition of V ... 0.002 sec ( 0.000 min) = 1.0% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * 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 .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 371 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... CHDyl Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 2 Number of Electrons NEL .... 43 Basis Dimension Dim .... 228 Nuclear Repulsion ENuc .... 211.1069068516 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.798e-05 Time for diagonalization ... 0.007 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.004 sec Total time needed ... 0.012 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: CHDyl.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 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) ... 15494 ( 0.0 sec) # of grid points (after weights+screening) ... 14456 ( 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 0.0 sec Total number of grid points ... 14456 Total number of batches ... 231 Average number of points per batch ... 62 Average number of grid points per atom ... 1112 Average number of shells per batch ... 65.03 (69.18%) Average number of basis functions per batch ... 164.90 (72.32%) Average number of large shells per batch ... 52.60 (80.88%) Average number of large basis fcns per batch ... 133.13 (80.74%) Maximum spatial batch extension ... 18.10, 16.90, 15.04 au Average spatial batch extension ... 0.55, 0.52, 0.58 au Time for grid setup = 0.048 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 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) ... 5720 ( 0.0 sec) # of grid points (after weights+screening) ... 5375 ( 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 0.0 sec Total number of grid points ... 5375 Total number of batches ... 91 Average number of points per batch ... 59 Average number of grid points per atom ... 413 Average number of shells per batch ... 69.31 (73.73%) Average number of basis functions per batch ... 177.46 (77.83%) Average number of large shells per batch ... 57.62 (83.13%) Average number of large basis fcns per batch ... 147.62 (83.18%) Maximum spatial batch extension ... 12.45, 12.96, 16.21 au Average spatial batch extension ... 0.73, 0.80, 1.04 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 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) ... 7288 ( 0.0 sec) # of grid points (after weights+screening) ... 6835 ( 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 0.0 sec Total number of grid points ... 6835 Total number of batches ... 112 Average number of points per batch ... 61 Average number of grid points per atom ... 526 Average number of shells per batch ... 67.47 (71.77%) Average number of basis functions per batch ... 172.93 (75.85%) Average number of large shells per batch ... 55.40 (82.11%) Average number of large basis fcns per batch ... 142.20 (82.23%) Maximum spatial batch extension ... 13.47, 14.26, 18.42 au Average spatial batch extension ... 0.66, 0.70, 0.85 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 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) ... 13484 ( 0.0 sec) # of grid points (after weights+screening) ... 12605 ( 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 0.0 sec Total number of grid points ... 12605 Total number of batches ... 203 Average number of points per batch ... 62 Average number of grid points per atom ... 970 Average number of shells per batch ... 66.52 (70.76%) Average number of basis functions per batch ... 169.93 (74.53%) Average number of large shells per batch ... 53.93 (81.07%) Average number of large basis fcns per batch ... 136.59 (80.38%) Maximum spatial batch extension ... 17.23, 15.82, 14.95 au Average spatial batch extension ... 0.59, 0.54, 0.62 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.208 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 386 GEPOL Volume ... 759.7574 GEPOL Surface-area ... 446.0077 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -232.34373819 -232.3437381852 0.000052 0.000052 0.000017 0.000000 *** Restarting incremental Fock matrix formation *** 1 -232.34373822 -0.0000000306 0.000047 0.000109 0.000157 0.000003 2 -232.34373835 -0.0000001327 0.000008 0.000037 0.000012 0.000000 3 -232.34373834 0.0000000087 0.000013 0.000026 0.000006 0.000000 4 -232.34373835 -0.0000000074 0.000003 0.000009 0.000006 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 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) ... 61030 ( 0.0 sec) # of grid points (after weights+screening) ... 56269 ( 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 ... 0.2 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 56269 Total number of batches ... 886 Average number of points per batch ... 63 Average number of grid points per atom ... 4328 Average number of shells per batch ... 60.37 (64.22%) Average number of basis functions per batch ... 152.37 (66.83%) Average number of large shells per batch ... 48.06 (79.62%) Average number of large basis fcns per batch ... 120.12 (78.83%) Maximum spatial batch extension ... 15.50, 19.38, 38.86 au Average spatial batch extension ... 0.35, 0.36, 0.45 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... 0.000505028 Integrated number of electrons ... 42.999983933 Previous integrated no of electrons ... 43.007099763 Old exchange energy = -3.900451471 Eh New exchange energy = -3.900465306 Eh Exchange energy change after final integration = -0.000013836 Eh Total energy after final integration = -232.343247163 Eh Final COS-X integration done in = 1.562 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.34324716 Eh -6322.38118 eV Components: Nuclear Repulsion : 211.10690685 Eh 5744.51098 eV Electronic Energy : -443.45015402 Eh -12066.89216 eV One Electron Energy: -730.48728690 Eh -19877.56963 eV Two Electron Energy: 287.03713288 Eh 7810.67747 eV CPCM Dielectric : -0.00503743 Eh -0.13708 eV Virial components: Potential Energy : -463.62193027 Eh -12615.79410 eV Kinetic Energy : 231.27868311 Eh 6293.41292 eV Virial Ratio : 2.00460295 DFT components: N(Alpha) : 21.999996485922 electrons N(Beta) : 20.999987447135 electrons N(Total) : 42.999983933057 electrons E(X) : -29.096242650864 Eh E(C) : -1.663753921426 Eh E(XC) : -30.759996572290 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.02823198 Charge-correction : -0.00001559 Eh -0.00042 eV Free-energy (cav+disp) : 0.00345139 Eh 0.09392 eV Corrected G(solv) : -232.33981137 Eh -6322.28769 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.9690e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.0539e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.4910e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.0518e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (CHDyl.gbw) **** **** DENSITY FILE WAS UPDATED (CHDyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHDyl.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 : 0.771265 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.021265 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.038692 -273.1667 1 1.0000 -10.036723 -273.1131 2 1.0000 -10.036570 -273.1089 3 1.0000 -10.033495 -273.0253 4 1.0000 -10.030618 -272.9470 5 1.0000 -10.030573 -272.9458 6 1.0000 -0.821812 -22.3627 7 1.0000 -0.722506 -19.6604 8 1.0000 -0.721716 -19.6389 9 1.0000 -0.597623 -16.2622 10 1.0000 -0.568410 -15.4672 11 1.0000 -0.495513 -13.4836 12 1.0000 -0.444763 -12.1026 13 1.0000 -0.422614 -11.4999 14 1.0000 -0.416982 -11.3466 15 1.0000 -0.398196 -10.8355 16 1.0000 -0.384773 -10.4702 17 1.0000 -0.328570 -8.9408 18 1.0000 -0.318458 -8.6657 19 1.0000 -0.309395 -8.4191 20 1.0000 -0.260825 -7.0974 21 1.0000 -0.154505 -4.2043 22 0.0000 -0.022564 -0.6140 23 0.0000 0.035827 0.9749 24 0.0000 0.064265 1.7487 25 0.0000 0.069173 1.8823 26 0.0000 0.074659 2.0316 27 0.0000 0.094356 2.5676 28 0.0000 0.101584 2.7643 29 0.0000 0.104839 2.8528 30 0.0000 0.118239 3.2174 31 0.0000 0.147155 4.0043 32 0.0000 0.186116 5.0645 33 0.0000 0.201767 5.4904 34 0.0000 0.202482 5.5098 35 0.0000 0.213888 5.8202 36 0.0000 0.219895 5.9837 37 0.0000 0.229589 6.2474 38 0.0000 0.231759 6.3065 39 0.0000 0.239546 6.5184 40 0.0000 0.261407 7.1132 41 0.0000 0.276496 7.5238 42 0.0000 0.309547 8.4232 43 0.0000 0.309705 8.4275 44 0.0000 0.314702 8.5635 45 0.0000 0.316079 8.6010 46 0.0000 0.339067 9.2265 47 0.0000 0.369535 10.0556 48 0.0000 0.381435 10.3794 49 0.0000 0.394659 10.7392 50 0.0000 0.403335 10.9753 51 0.0000 0.405642 11.0381 52 0.0000 0.415604 11.3092 53 0.0000 0.422931 11.5085 54 0.0000 0.432717 11.7748 55 0.0000 0.440266 11.9802 56 0.0000 0.450982 12.2718 57 0.0000 0.458909 12.4876 58 0.0000 0.468739 12.7550 59 0.0000 0.487852 13.2751 60 0.0000 0.510740 13.8979 61 0.0000 0.554523 15.0893 62 0.0000 0.596530 16.2324 63 0.0000 0.597379 16.2555 64 0.0000 0.612119 16.6566 65 0.0000 0.641181 17.4474 66 0.0000 0.652730 17.7617 67 0.0000 0.689550 18.7636 68 0.0000 0.715597 19.4724 69 0.0000 0.736620 20.0445 70 0.0000 0.755963 20.5708 71 0.0000 0.772285 21.0149 72 0.0000 0.779139 21.2015 73 0.0000 0.804314 21.8865 74 0.0000 0.834478 22.7073 75 0.0000 0.907067 24.6825 76 0.0000 0.918785 25.0014 77 0.0000 0.948138 25.8001 78 0.0000 0.979544 26.6547 79 0.0000 0.988168 26.8894 80 0.0000 0.989978 26.9387 81 0.0000 1.012947 27.5637 82 0.0000 1.057112 28.7655 83 0.0000 1.086385 29.5620 84 0.0000 1.138871 30.9903 85 0.0000 1.140721 31.0406 86 0.0000 1.151683 31.3389 87 0.0000 1.177997 32.0549 88 0.0000 1.187087 32.3023 89 0.0000 1.189082 32.3566 90 0.0000 1.192577 32.4517 91 0.0000 1.223666 33.2977 92 0.0000 1.270643 34.5759 93 0.0000 1.339994 36.4631 94 0.0000 1.348468 36.6937 95 0.0000 1.389563 37.8119 96 0.0000 1.417645 38.5761 97 0.0000 1.434382 39.0315 98 0.0000 1.441849 39.2347 99 0.0000 1.468643 39.9638 100 0.0000 1.497957 40.7615 101 0.0000 1.511680 41.1349 102 0.0000 1.514485 41.2112 103 0.0000 1.525012 41.4977 104 0.0000 1.545262 42.0487 105 0.0000 1.631583 44.3976 106 0.0000 1.633378 44.4465 107 0.0000 1.651339 44.9352 108 0.0000 1.671360 45.4800 109 0.0000 1.672790 45.5189 110 0.0000 1.687970 45.9320 111 0.0000 1.709645 46.5218 112 0.0000 1.736476 47.2519 113 0.0000 1.740732 47.3677 114 0.0000 1.853549 50.4376 115 0.0000 1.883512 51.2530 116 0.0000 1.909566 51.9619 117 0.0000 1.950941 53.0878 118 0.0000 1.968766 53.5728 119 0.0000 1.998316 54.3769 120 0.0000 2.016739 54.8783 121 0.0000 2.087789 56.8116 122 0.0000 2.088507 56.8312 123 0.0000 2.113208 57.5033 124 0.0000 2.146247 58.4024 125 0.0000 2.151475 58.5446 126 0.0000 2.172552 59.1181 127 0.0000 2.200519 59.8792 128 0.0000 2.254879 61.3584 129 0.0000 2.299353 62.5686 130 0.0000 2.388302 64.9890 131 0.0000 2.414616 65.7050 132 0.0000 2.451298 66.7032 133 0.0000 2.464915 67.0737 134 0.0000 2.492560 67.8260 135 0.0000 2.504571 68.1529 136 0.0000 2.528496 68.8039 137 0.0000 2.548945 69.3603 138 0.0000 2.573370 70.0250 139 0.0000 2.603455 70.8436 140 0.0000 2.612269 71.0834 141 0.0000 2.631547 71.6080 142 0.0000 2.634294 71.6828 143 0.0000 2.642629 71.9096 144 0.0000 2.662153 72.4409 145 0.0000 2.679501 72.9129 146 0.0000 2.687708 73.1363 147 0.0000 2.730816 74.3093 148 0.0000 2.753812 74.9350 149 0.0000 2.772334 75.4390 150 0.0000 2.788839 75.8882 151 0.0000 2.793924 76.0265 152 0.0000 2.809835 76.4595 153 0.0000 2.829718 77.0006 154 0.0000 2.851083 77.5819 155 0.0000 2.854440 77.6733 156 0.0000 2.876154 78.2641 157 0.0000 2.973492 80.9128 158 0.0000 3.002794 81.7102 159 0.0000 3.008583 81.8677 160 0.0000 3.030844 82.4735 161 0.0000 3.039539 82.7101 162 0.0000 3.081736 83.8583 163 0.0000 3.087029 84.0023 164 0.0000 3.097794 84.2953 165 0.0000 3.109643 84.6177 166 0.0000 3.152592 85.7864 167 0.0000 3.156720 85.8987 168 0.0000 3.181668 86.5776 169 0.0000 3.184477 86.6540 170 0.0000 3.185934 86.6937 171 0.0000 3.197637 87.0121 172 0.0000 3.219906 87.6181 173 0.0000 3.255383 88.5835 174 0.0000 3.282371 89.3179 175 0.0000 3.290378 89.5357 176 0.0000 3.313365 90.1613 177 0.0000 3.340555 90.9011 178 0.0000 3.354982 91.2937 179 0.0000 3.369639 91.6925 180 0.0000 3.424107 93.1747 181 0.0000 3.476997 94.6139 182 0.0000 3.495639 95.1212 183 0.0000 3.496106 95.1339 184 0.0000 3.509265 95.4920 185 0.0000 3.616925 98.4215 186 0.0000 3.651358 99.3585 187 0.0000 3.692233 100.4708 188 0.0000 3.696899 100.5977 189 0.0000 3.707465 100.8853 190 0.0000 3.760137 102.3185 191 0.0000 3.790380 103.1415 192 0.0000 3.847343 104.6915 193 0.0000 3.878164 105.5302 194 0.0000 3.940150 107.2169 195 0.0000 3.977970 108.2461 196 0.0000 3.980994 108.3284 197 0.0000 4.009209 109.0961 198 0.0000 4.035921 109.8230 199 0.0000 4.091819 111.3441 200 0.0000 4.125119 112.2502 201 0.0000 4.167501 113.4035 202 0.0000 4.180758 113.7642 203 0.0000 4.188027 113.9620 204 0.0000 4.256596 115.8279 205 0.0000 4.290900 116.7613 206 0.0000 4.375881 119.0738 207 0.0000 4.383228 119.2737 208 0.0000 4.499533 122.4385 209 0.0000 4.524450 123.1166 210 0.0000 4.598858 125.1413 211 0.0000 4.602409 125.2379 212 0.0000 4.708426 128.1228 213 0.0000 4.723511 128.5333 214 0.0000 4.816044 131.0512 215 0.0000 4.846489 131.8797 216 0.0000 5.002883 136.1354 217 0.0000 5.073824 138.0658 218 0.0000 5.124200 139.4366 219 0.0000 5.219508 142.0300 220 0.0000 5.325240 144.9071 221 0.0000 5.461977 148.6279 222 0.0000 21.950171 597.2945 223 0.0000 22.365605 608.5991 224 0.0000 22.467167 611.3627 225 0.0000 22.556233 613.7863 226 0.0000 22.689437 617.4110 227 0.0000 22.942078 624.2857 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.039165 -273.1796 1 1.0000 -10.032592 -273.0007 2 1.0000 -10.032570 -273.0001 3 1.0000 -10.031911 -272.9822 4 1.0000 -10.031826 -272.9799 5 1.0000 -10.027342 -272.8578 6 1.0000 -0.814165 -22.1545 7 1.0000 -0.715126 -19.4596 8 1.0000 -0.713839 -19.4245 9 1.0000 -0.586627 -15.9629 10 1.0000 -0.563163 -15.3244 11 1.0000 -0.492378 -13.3983 12 1.0000 -0.438245 -11.9253 13 1.0000 -0.418237 -11.3808 14 1.0000 -0.404146 -10.9974 15 1.0000 -0.395773 -10.7695 16 1.0000 -0.379777 -10.3343 17 1.0000 -0.323895 -8.8136 18 1.0000 -0.306315 -8.3353 19 1.0000 -0.300666 -8.1815 20 1.0000 -0.244469 -6.6523 21 0.0000 -0.089391 -2.4325 22 0.0000 -0.009933 -0.2703 23 0.0000 0.037310 1.0152 24 0.0000 0.065351 1.7783 25 0.0000 0.075121 2.0442 26 0.0000 0.082641 2.2488 27 0.0000 0.096709 2.6316 28 0.0000 0.102944 2.8012 29 0.0000 0.110587 3.0092 30 0.0000 0.120483 3.2785 31 0.0000 0.149320 4.0632 32 0.0000 0.188722 5.1354 33 0.0000 0.204679 5.5696 34 0.0000 0.207837 5.6555 35 0.0000 0.214905 5.8479 36 0.0000 0.223244 6.0748 37 0.0000 0.233766 6.3611 38 0.0000 0.235549 6.4096 39 0.0000 0.241463 6.5705 40 0.0000 0.264004 7.1839 41 0.0000 0.289403 7.8751 42 0.0000 0.313386 8.5277 43 0.0000 0.314081 8.5466 44 0.0000 0.320215 8.7135 45 0.0000 0.320464 8.7203 46 0.0000 0.342298 9.3144 47 0.0000 0.375301 10.2125 48 0.0000 0.386968 10.5299 49 0.0000 0.399037 10.8583 50 0.0000 0.405421 11.0321 51 0.0000 0.409247 11.1362 52 0.0000 0.418164 11.3788 53 0.0000 0.429641 11.6911 54 0.0000 0.435801 11.8588 55 0.0000 0.443416 12.0660 56 0.0000 0.452271 12.3069 57 0.0000 0.461702 12.5636 58 0.0000 0.470570 12.8049 59 0.0000 0.489886 13.3305 60 0.0000 0.514270 13.9940 61 0.0000 0.558942 15.2096 62 0.0000 0.603082 16.4107 63 0.0000 0.606342 16.4994 64 0.0000 0.614187 16.7129 65 0.0000 0.644699 17.5431 66 0.0000 0.656642 17.8681 67 0.0000 0.693793 18.8791 68 0.0000 0.721645 19.6370 69 0.0000 0.737871 20.0785 70 0.0000 0.760479 20.6937 71 0.0000 0.786272 21.3955 72 0.0000 0.789674 21.4881 73 0.0000 0.806193 21.9376 74 0.0000 0.835916 22.7464 75 0.0000 0.913806 24.8659 76 0.0000 0.928695 25.2711 77 0.0000 0.950394 25.8615 78 0.0000 0.984149 26.7800 79 0.0000 0.989810 26.9341 80 0.0000 0.997220 27.1357 81 0.0000 1.018729 27.7210 82 0.0000 1.064032 28.9538 83 0.0000 1.098428 29.8898 84 0.0000 1.151175 31.3251 85 0.0000 1.152610 31.3641 86 0.0000 1.154595 31.4181 87 0.0000 1.182002 32.1639 88 0.0000 1.193537 32.4778 89 0.0000 1.194249 32.4972 90 0.0000 1.196931 32.5702 91 0.0000 1.225675 33.3523 92 0.0000 1.275196 34.6998 93 0.0000 1.348567 36.6964 94 0.0000 1.350551 36.7504 95 0.0000 1.400819 38.1182 96 0.0000 1.424841 38.7719 97 0.0000 1.445041 39.3216 98 0.0000 1.448938 39.4276 99 0.0000 1.471796 40.0496 100 0.0000 1.501991 40.8713 101 0.0000 1.519075 41.3361 102 0.0000 1.528453 41.5913 103 0.0000 1.539344 41.8877 104 0.0000 1.554732 42.3064 105 0.0000 1.637208 44.5507 106 0.0000 1.641267 44.6611 107 0.0000 1.654825 45.0301 108 0.0000 1.674316 45.5604 109 0.0000 1.676390 45.6169 110 0.0000 1.694516 46.1101 111 0.0000 1.714448 46.6525 112 0.0000 1.742562 47.4175 113 0.0000 1.754520 47.7429 114 0.0000 1.856835 50.5271 115 0.0000 1.892890 51.5081 116 0.0000 1.914911 52.1074 117 0.0000 1.960485 53.3475 118 0.0000 1.978820 53.8464 119 0.0000 2.003701 54.5235 120 0.0000 2.020194 54.9723 121 0.0000 2.091754 56.9195 122 0.0000 2.095607 57.0244 123 0.0000 2.116672 57.5976 124 0.0000 2.153050 58.5875 125 0.0000 2.161511 58.8177 126 0.0000 2.181051 59.3494 127 0.0000 2.207371 60.0656 128 0.0000 2.260019 61.4982 129 0.0000 2.309141 62.8349 130 0.0000 2.396408 65.2096 131 0.0000 2.424191 65.9656 132 0.0000 2.459030 66.9136 133 0.0000 2.471720 67.2589 134 0.0000 2.502663 68.1009 135 0.0000 2.509406 68.2844 136 0.0000 2.531995 68.8991 137 0.0000 2.551012 69.4166 138 0.0000 2.581678 70.2510 139 0.0000 2.607227 70.9462 140 0.0000 2.620326 71.3027 141 0.0000 2.634088 71.6772 142 0.0000 2.645762 71.9948 143 0.0000 2.648529 72.0701 144 0.0000 2.669244 72.6338 145 0.0000 2.688414 73.1555 146 0.0000 2.694239 73.3140 147 0.0000 2.738732 74.5247 148 0.0000 2.757394 75.0325 149 0.0000 2.782696 75.7210 150 0.0000 2.790319 75.9284 151 0.0000 2.803251 76.2803 152 0.0000 2.823020 76.8183 153 0.0000 2.834984 77.1438 154 0.0000 2.863229 77.9124 155 0.0000 2.864768 77.9543 156 0.0000 2.886033 78.5330 157 0.0000 2.978662 81.0535 158 0.0000 3.010952 81.9322 159 0.0000 3.017693 82.1156 160 0.0000 3.031639 82.4951 161 0.0000 3.050201 83.0002 162 0.0000 3.093707 84.1840 163 0.0000 3.094864 84.2155 164 0.0000 3.103147 84.4409 165 0.0000 3.113790 84.7305 166 0.0000 3.162335 86.0515 167 0.0000 3.168084 86.2080 168 0.0000 3.186813 86.7176 169 0.0000 3.190018 86.8048 170 0.0000 3.192289 86.8666 171 0.0000 3.202160 87.1352 172 0.0000 3.238706 88.1297 173 0.0000 3.259523 88.6961 174 0.0000 3.290611 89.5421 175 0.0000 3.305038 89.9347 176 0.0000 3.317939 90.2857 177 0.0000 3.349109 91.1339 178 0.0000 3.365251 91.5731 179 0.0000 3.374276 91.8187 180 0.0000 3.429174 93.3126 181 0.0000 3.483660 94.7952 182 0.0000 3.503436 95.3333 183 0.0000 3.509133 95.4884 184 0.0000 3.512790 95.5879 185 0.0000 3.624436 98.6259 186 0.0000 3.657618 99.5288 187 0.0000 3.697845 100.6235 188 0.0000 3.707041 100.8737 189 0.0000 3.715382 101.1007 190 0.0000 3.763081 102.3986 191 0.0000 3.795150 103.2713 192 0.0000 3.857215 104.9602 193 0.0000 3.882598 105.6509 194 0.0000 3.947441 107.4153 195 0.0000 3.983997 108.4101 196 0.0000 3.988063 108.5207 197 0.0000 4.016305 109.2892 198 0.0000 4.046280 110.1049 199 0.0000 4.100326 111.5755 200 0.0000 4.127690 112.3202 201 0.0000 4.170687 113.4902 202 0.0000 4.191460 114.0554 203 0.0000 4.193844 114.1203 204 0.0000 4.267913 116.1358 205 0.0000 4.295980 116.8996 206 0.0000 4.381446 119.2252 207 0.0000 4.394187 119.5719 208 0.0000 4.503027 122.5336 209 0.0000 4.534035 123.3774 210 0.0000 4.604575 125.2969 211 0.0000 4.608732 125.4100 212 0.0000 4.718298 128.3914 213 0.0000 4.728228 128.6616 214 0.0000 4.821522 131.2003 215 0.0000 4.850834 131.9979 216 0.0000 5.006491 136.2335 217 0.0000 5.078038 138.1804 218 0.0000 5.129276 139.5747 219 0.0000 5.223589 142.1411 220 0.0000 5.329597 145.0257 221 0.0000 5.466761 148.7581 222 0.0000 21.952962 597.3705 223 0.0000 22.367735 608.6570 224 0.0000 22.469223 611.4186 225 0.0000 22.560663 613.9069 226 0.0000 22.691075 617.4555 227 0.0000 22.943705 624.3299 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.149514 -0.030722 1 C : -0.183079 0.511697 2 C : -0.123935 -0.143475 3 C : -0.128769 -0.142226 4 C : -0.286625 0.385063 5 C : -0.266868 0.382605 6 C : 0.054953 -0.060364 7 H : 0.128440 0.061478 8 H : 0.125467 0.062933 9 H : 0.137310 0.006231 10 H : 0.127371 -0.019768 11 H : 0.134532 -0.019810 12 H : 0.131690 0.006357 Sum of atomic charges : 0.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.828543 s : 0.828543 pz : 0.005517 p : 0.021943 px : 0.003826 py : 0.012601 1 C s : 3.230118 s : 3.230118 pz : 1.004207 p : 2.851154 px : 0.896951 py : 0.949996 dz2 : 0.005982 d : 0.094729 dxz : 0.019928 dyz : 0.007446 dx2y2 : 0.042603 dxy : 0.018771 f0 : 0.001363 f : 0.007079 f+1 : 0.000570 f-1 : 0.000743 f+2 : 0.000158 f-2 : 0.001042 f+3 : 0.002135 f-3 : 0.001069 2 C s : 3.165668 s : 3.165668 pz : 0.968143 p : 2.849944 px : 0.951788 py : 0.930013 dz2 : 0.004375 d : 0.101197 dxz : 0.012185 dyz : 0.017972 dx2y2 : 0.023095 dxy : 0.043571 f0 : 0.001523 f : 0.007126 f+1 : 0.000677 f-1 : 0.000494 f+2 : 0.001048 f-2 : 0.000290 f+3 : 0.002114 f-3 : 0.000980 3 C s : 3.132496 s : 3.132496 pz : 0.970381 p : 2.888190 px : 0.975323 py : 0.942486 dz2 : 0.003620 d : 0.100874 dxz : 0.008950 dyz : 0.021827 dx2y2 : 0.028829 dxy : 0.037648 f0 : 0.001542 f : 0.007209 f+1 : 0.000708 f-1 : 0.000522 f+2 : 0.000798 f-2 : 0.000565 f+3 : 0.002177 f-3 : 0.000897 4 C s : 3.283811 s : 3.283811 pz : 0.976419 p : 2.896226 px : 0.986200 py : 0.933608 dz2 : 0.004135 d : 0.099677 dxz : 0.006667 dyz : 0.021998 dx2y2 : 0.030470 dxy : 0.036407 f0 : 0.001264 f : 0.006910 f+1 : 0.000730 f-1 : 0.000572 f+2 : 0.000562 f-2 : 0.000706 f+3 : 0.002015 f-3 : 0.001061 5 C s : 3.308795 s : 3.308795 pz : 0.973282 p : 2.853337 px : 0.967911 py : 0.912145 dz2 : 0.004542 d : 0.097930 dxz : 0.009471 dyz : 0.018998 dx2y2 : 0.021072 dxy : 0.043847 f0 : 0.001249 f : 0.006806 f+1 : 0.000723 f-1 : 0.000533 f+2 : 0.000785 f-2 : 0.000461 f+3 : 0.002091 f-3 : 0.000964 6 C s : 2.865912 s : 2.865912 pz : 1.015356 p : 2.964648 px : 0.902572 py : 1.046721 dz2 : 0.007424 d : 0.108788 dxz : 0.019876 dyz : 0.030226 dx2y2 : 0.034092 dxy : 0.017171 f0 : 0.000671 f : 0.005699 f+1 : 0.000168 f-1 : 0.000946 f+2 : 0.000345 f-2 : 0.000962 f+3 : 0.001614 f-3 : 0.000993 7 H s : 0.850116 s : 0.850116 pz : 0.008807 p : 0.021445 px : 0.004244 py : 0.008394 8 H s : 0.852977 s : 0.852977 pz : 0.009390 p : 0.021557 px : 0.004271 py : 0.007896 9 H s : 0.840805 s : 0.840805 pz : 0.004865 p : 0.021885 px : 0.011617 py : 0.005403 10 H s : 0.850515 s : 0.850515 pz : 0.005246 p : 0.022115 px : 0.010169 py : 0.006700 11 H s : 0.843116 s : 0.843116 pz : 0.005267 p : 0.022352 px : 0.011862 py : 0.005223 12 H s : 0.846525 s : 0.846525 pz : 0.004860 p : 0.021785 px : 0.009952 py : 0.006973 SPIN 0 H s : -0.033702 s : -0.033702 pz : 0.002941 p : 0.002980 px : -0.000008 py : 0.000047 1 C s : 0.023242 s : 0.023242 pz : 0.427695 p : 0.487708 px : 0.028161 py : 0.031853 dz2 : -0.001541 d : 0.001781 dxz : -0.001174 dyz : 0.001169 dx2y2 : 0.002465 dxy : 0.000862 f0 : -0.000401 f : -0.001035 f+1 : -0.000257 f-1 : -0.000271 f+2 : -0.000002 f-2 : -0.000068 f+3 : -0.000003 f-3 : -0.000033 2 C s : -0.013077 s : -0.013077 pz : -0.106887 p : -0.148942 px : -0.019072 py : -0.022982 dz2 : 0.000548 d : 0.017526 dxz : 0.005537 dyz : 0.011955 dx2y2 : -0.000240 dxy : -0.000274 f0 : 0.000128 f : 0.001018 f+1 : 0.000049 f-1 : 0.000041 f+2 : 0.000605 f-2 : 0.000129 f+3 : 0.000045 f-3 : 0.000020 3 C s : -0.013123 s : -0.013123 pz : -0.106573 p : -0.147847 px : -0.016679 py : -0.024594 dz2 : 0.000547 d : 0.017713 dxz : 0.002844 dyz : 0.014830 dx2y2 : -0.000109 dxy : -0.000399 f0 : 0.000130 f : 0.001030 f+1 : 0.000051 f-1 : 0.000040 f+2 : 0.000379 f-2 : 0.000365 f+3 : 0.000045 f-3 : 0.000019 4 C s : 0.022306 s : 0.022306 pz : 0.320769 p : 0.362275 px : 0.023064 py : 0.018442 dz2 : -0.001065 d : 0.001221 dxz : 0.000805 dyz : 0.000146 dx2y2 : 0.000766 dxy : 0.000569 f0 : -0.000287 f : -0.000740 f+1 : -0.000210 f-1 : -0.000194 f+2 : -0.000031 f-2 : 0.000016 f+3 : -0.000011 f-3 : -0.000022 5 C s : 0.022155 s : 0.022155 pz : 0.318620 p : 0.359935 px : 0.022419 py : 0.018895 dz2 : -0.001052 d : 0.001248 dxz : 0.001063 dyz : -0.000076 dx2y2 : 0.000457 dxy : 0.000856 f0 : -0.000285 f : -0.000733 f+1 : -0.000208 f-1 : -0.000193 f+2 : -0.000034 f-2 : 0.000020 f+3 : -0.000017 f-3 : -0.000016 6 C s : -0.026510 s : -0.026510 pz : -0.022226 p : -0.054876 px : -0.016812 py : -0.015838 dz2 : 0.000483 d : 0.019997 dxz : 0.001662 dyz : 0.017664 dx2y2 : 0.000363 dxy : -0.000175 f0 : 0.000386 f : 0.001026 f+1 : 0.000009 f-1 : 0.000076 f+2 : 0.000369 f-2 : 0.000133 f+3 : 0.000034 f-3 : 0.000019 7 H s : 0.061634 s : 0.061634 pz : -0.000116 p : -0.000156 px : 0.000074 py : -0.000115 8 H s : 0.063087 s : 0.063087 pz : -0.000137 p : -0.000154 px : 0.000078 py : -0.000095 9 H s : 0.006911 s : 0.006911 pz : -0.000602 p : -0.000679 px : -0.000015 py : -0.000063 10 H s : -0.021878 s : -0.021878 pz : 0.002006 p : 0.002110 px : 0.000085 py : 0.000019 11 H s : -0.021933 s : -0.021933 pz : 0.002017 p : 0.002123 px : 0.000101 py : 0.000005 12 H s : 0.007040 s : 0.007040 pz : -0.000603 p : -0.000683 px : -0.000026 py : -0.000054 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.146926 0.000048 1 C : -0.163061 0.351144 2 C : -0.187218 -0.006077 3 C : -0.187730 -0.006190 4 C : -0.146097 0.258174 5 C : -0.144824 0.256440 6 C : -0.248286 0.060773 7 H : 0.166748 0.043048 8 H : 0.166889 0.043956 9 H : 0.152508 -0.000107 10 H : 0.145741 -0.000548 11 H : 0.145774 -0.000555 12 H : 0.152630 -0.000107 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.790370 s : 0.790370 pz : 0.015731 p : 0.062705 px : 0.011291 py : 0.035683 1 C s : 2.776361 s : 2.776361 pz : 0.905730 p : 2.963709 px : 1.060524 py : 0.997455 dz2 : 0.025288 d : 0.381555 dxz : 0.071656 dyz : 0.020978 dx2y2 : 0.160854 dxy : 0.102779 f0 : 0.003677 f : 0.041436 f+1 : 0.004205 f-1 : 0.003077 f+2 : 0.001341 f-2 : 0.006942 f+3 : 0.014332 f-3 : 0.007862 2 C s : 2.767560 s : 2.767560 pz : 0.890392 p : 2.965474 px : 1.011938 py : 1.063144 dz2 : 0.026087 d : 0.409879 dxz : 0.042359 dyz : 0.063313 dx2y2 : 0.109834 dxy : 0.168287 f0 : 0.003100 f : 0.044305 f+1 : 0.003460 f-1 : 0.004145 f+2 : 0.007516 f-2 : 0.002055 f+3 : 0.015249 f-3 : 0.008781 3 C s : 2.767335 s : 2.767335 pz : 0.891137 p : 2.966411 px : 1.000323 py : 1.074951 dz2 : 0.026099 d : 0.409753 dxz : 0.028336 dyz : 0.077176 dx2y2 : 0.128149 dxy : 0.149993 f0 : 0.003094 f : 0.044232 f+1 : 0.003252 f-1 : 0.004343 f+2 : 0.005495 f-2 : 0.004038 f+3 : 0.015431 f-3 : 0.008579 4 C s : 2.782695 s : 2.782695 pz : 0.884062 p : 2.940756 px : 0.986632 py : 1.070062 dz2 : 0.024586 d : 0.381808 dxz : 0.024023 dyz : 0.068212 dx2y2 : 0.119925 dxy : 0.145061 f0 : 0.003572 f : 0.040839 f+1 : 0.002982 f-1 : 0.004207 f+2 : 0.003998 f-2 : 0.004343 f+3 : 0.013477 f-3 : 0.008260 5 C s : 2.782705 s : 2.782705 pz : 0.882863 p : 2.939337 px : 0.990634 py : 1.065841 dz2 : 0.024579 d : 0.381883 dxz : 0.034572 dyz : 0.057747 dx2y2 : 0.101558 dxy : 0.163428 f0 : 0.003579 f : 0.040899 f+1 : 0.003132 f-1 : 0.004068 f+2 : 0.005578 f-2 : 0.002783 f+3 : 0.014259 f-3 : 0.007501 6 C s : 2.756195 s : 2.756195 pz : 1.009985 p : 3.043650 px : 1.033827 py : 0.999839 dz2 : 0.037687 d : 0.407774 dxz : 0.060457 dyz : 0.106979 dx2y2 : 0.113439 dxy : 0.089212 f0 : 0.003854 f : 0.040667 f+1 : 0.003670 f-1 : 0.004431 f+2 : 0.005234 f-2 : 0.005583 f+3 : 0.010934 f-3 : 0.006962 7 H s : 0.774024 s : 0.774024 pz : 0.026069 p : 0.059228 px : 0.011937 py : 0.021222 8 H s : 0.773906 s : 0.773906 pz : 0.027694 p : 0.059205 px : 0.011937 py : 0.019575 9 H s : 0.787860 s : 0.787860 pz : 0.013237 p : 0.059632 px : 0.031149 py : 0.015247 10 H s : 0.791875 s : 0.791875 pz : 0.014872 p : 0.062384 px : 0.028942 py : 0.018570 11 H s : 0.791890 s : 0.791890 pz : 0.014891 p : 0.062335 px : 0.032666 py : 0.014779 12 H s : 0.787694 s : 0.787694 pz : 0.013222 p : 0.059676 px : 0.027286 py : 0.019167 SPIN 0 H s : -0.010600 s : -0.010600 pz : 0.008988 p : 0.010648 px : 0.000137 py : 0.001524 1 C s : 0.009369 s : 0.009369 pz : 0.337299 p : 0.353633 px : 0.008298 py : 0.008036 dz2 : -0.001495 d : -0.009383 dxz : -0.009125 dyz : 0.004255 dx2y2 : -0.001436 dxy : -0.001582 f0 : -0.000303 f : -0.002474 f+1 : -0.000327 f-1 : -0.000308 f+2 : -0.000201 f-2 : -0.000912 f+3 : -0.000161 f-3 : -0.000261 2 C s : -0.003822 s : -0.003822 pz : -0.071945 p : -0.083292 px : -0.005470 py : -0.005877 dz2 : 0.000643 d : 0.073863 dxz : 0.024446 dyz : 0.044594 dx2y2 : 0.002039 dxy : 0.002142 f0 : 0.000747 f : 0.007174 f+1 : 0.000084 f-1 : 0.000080 f+2 : 0.004763 f-2 : 0.001002 f+3 : 0.000249 f-3 : 0.000249 3 C s : -0.003819 s : -0.003819 pz : -0.071764 p : -0.083078 px : -0.004729 py : -0.006586 dz2 : 0.000653 d : 0.073573 dxz : 0.013844 dyz : 0.054912 dx2y2 : 0.001986 dxy : 0.002179 f0 : 0.000744 f : 0.007134 f+1 : 0.000087 f-1 : 0.000077 f+2 : 0.003100 f-2 : 0.002631 f+3 : 0.000252 f-3 : 0.000244 4 C s : 0.006946 s : 0.006946 pz : 0.247750 p : 0.259642 px : 0.006085 py : 0.005807 dz2 : -0.001127 d : -0.006781 dxz : 0.002764 dyz : -0.005306 dx2y2 : -0.001502 dxy : -0.001610 f0 : -0.000225 f : -0.001633 f+1 : -0.000240 f-1 : -0.000239 f+2 : -0.000574 f-2 : 0.000027 f+3 : -0.000189 f-3 : -0.000192 5 C s : 0.006896 s : 0.006896 pz : 0.246143 p : 0.257946 px : 0.006053 py : 0.005751 dz2 : -0.001121 d : -0.006766 dxz : 0.003048 dyz : -0.005585 dx2y2 : -0.001368 dxy : -0.001739 f0 : -0.000229 f : -0.001637 f+1 : -0.000239 f-1 : -0.000238 f+2 : -0.000662 f-2 : 0.000112 f+3 : -0.000190 f-3 : -0.000190 6 C s : -0.003053 s : -0.003053 pz : 0.001668 p : -0.013016 px : -0.007181 py : -0.007504 dz2 : 0.001162 d : 0.069897 dxz : 0.007613 dyz : 0.058071 dx2y2 : 0.001384 dxy : 0.001668 f0 : 0.002640 f : 0.006945 f+1 : 0.000048 f-1 : 0.000236 f+2 : 0.002840 f-2 : 0.000847 f+3 : 0.000143 f-3 : 0.000190 7 H s : 0.044122 s : 0.044122 pz : -0.000432 p : -0.001074 px : -0.000087 py : -0.000556 8 H s : 0.045036 s : 0.045036 pz : -0.000484 p : -0.001079 px : -0.000086 py : -0.000510 9 H s : 0.002123 s : 0.002123 pz : -0.001670 p : -0.002230 px : -0.000337 py : -0.000222 10 H s : -0.007834 s : -0.007834 pz : 0.006098 p : 0.007286 px : 0.000770 py : 0.000418 11 H s : -0.007886 s : -0.007886 pz : 0.006136 p : 0.007331 px : 0.000942 py : 0.000253 12 H s : 0.002128 s : 0.002128 pz : -0.001675 p : -0.002236 px : -0.000317 py : -0.000244 ***************************** * 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 H 0.8505 1.0000 0.1495 0.9543 0.9532 0.0011 1 C 6.1831 6.0000 -0.1831 3.8379 3.6476 0.1903 2 C 6.1239 6.0000 -0.1239 3.9071 3.8946 0.0125 3 C 6.1288 6.0000 -0.1288 3.8761 3.8637 0.0124 4 C 6.2866 6.0000 -0.2866 4.0052 3.8992 0.1060 5 C 6.2669 6.0000 -0.2669 4.0237 3.9191 0.1046 6 C 5.9450 6.0000 0.0550 3.8422 3.8400 0.0022 7 H 0.8716 1.0000 0.1284 0.9607 0.9566 0.0041 8 H 0.8745 1.0000 0.1255 0.9619 0.9576 0.0043 9 H 0.8627 1.0000 0.1373 0.9563 0.9562 0.0000 10 H 0.8726 1.0000 0.1274 0.9697 0.9692 0.0005 11 H 0.8655 1.0000 0.1345 0.9678 0.9673 0.0005 12 H 0.8683 1.0000 0.1317 0.9595 0.9594 0.0000 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 0.9839 B( 1-C , 2-C ) : 1.2467 B( 1-C , 3-C ) : 1.2424 B( 2-C , 4-C ) : 1.6105 B( 2-C , 12-H ) : 0.9725 B( 3-C , 5-C ) : 1.6065 B( 3-C , 9-H ) : 0.9629 B( 4-C , 6-C ) : 1.0428 B( 4-C , 11-H ) : 0.9744 B( 5-C , 6-C ) : 1.0484 B( 5-C , 10-H ) : 0.9863 B( 6-C , 7-H ) : 0.8709 B( 6-C , 8-H ) : 0.8646 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 10 sec Total time .... 10.393 sec Sum of individual times .... 10.121 sec ( 97.4%) Fock matrix formation .... 9.441 sec ( 90.8%) Split-RI-J .... 1.070 sec ( 11.3% of F) Chain of spheres X .... 6.113 sec ( 64.8% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 0.678 sec ( 7.2% of F) Basis function eval. .... 0.114 sec ( 16.7% of XC) Density eval. .... 0.154 sec ( 22.7% of XC) XC-Functional eval. .... 0.019 sec ( 2.7% of XC) XC-Potential eval. .... 0.329 sec ( 48.5% of XC) Diagonalization .... 0.010 sec ( 0.1%) Density matrix formation .... 0.011 sec ( 0.1%) Population analysis .... 0.037 sec ( 0.4%) Initial guess .... 0.021 sec ( 0.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.013 sec ( 0.1%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.046 sec ( 0.4%) Grid generation .... 0.555 sec ( 5.3%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.343247163486 ------------------------- -------------------- *** 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 ... CHDyl.gbw Electron density file ... CHDyl.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.294305, 3.140961 0.074022) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.10429 -1.09747 0.04024 Nuclear contribution : 0.13906 1.47372 -0.05090 ----------------------------------------- Total Dipole Moment : 0.03478 0.37625 -0.01066 ----------------------------------------- Magnitude (a.u.) : 0.37800 Magnitude (Debye) : 0.96080 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.181091 0.177234 0.091006 Rotational constants in MHz : 5428.964440 5313.355870 2728.296337 Dipole components along the rotational axes: x,y,z [a.u.] : 0.377910 0.008011 0.002039 x,y,z [Debye]: 0.960572 0.020363 0.005183 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF HESSIAN ------------------------------------------------------------------------------- Hessian of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 228 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.0 sec) Building xc-kernel on the final grid ... done ( 0.0 sec) done ( 0.1 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 7.4 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.2 sec) Transforming the overlap derivative matrices ... done ( 0.0 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 1.0 sec) Making the Q(x) pseudodensities ... done ( 0.0 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.0 sec) Calculating energy weighted overlap derivatives ... done ( 0.0 sec) Two electron integral derivatives (RI) ... done ( 20.0 sec) Exchange-correlation integral derivatives ... done ( 25.8 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.0 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 6.7 sec) XC Response fock operator R(S(x)) ... done ( 7.2 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 0.2 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.012609559174 CP-SCF ITERATION 2: 0.004091002248 CP-SCF ITERATION 3: 0.000697821341 CP-SCF ITERATION 4: 0.000086343056 CP-SCF ITERATION 5: 0.000018994818 CP-SCF ITERATION 6: 0.000001920573 CP-SCF ITERATION 7: 0.000000332957 CP-SCF ITERATION 8: 0.000000025568 CP-SCF ITERATION 9: 0.000000009827 ... done ( 71.3 sec) Forming perturbed density Hessian contributions ... done ( 0.0 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 0.3 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 79.4 sec) Exchange-correlation Hessian ... done ( 9.1 sec) Dipol derivatives ... done ( 0.6 sec) Total SCF Hessian time: 0 days 0 hours 3 min 51 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 232.6 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 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: 164.79 cm**-1 7: 381.07 cm**-1 8: 522.40 cm**-1 9: 560.46 cm**-1 10: 588.87 cm**-1 11: 624.46 cm**-1 12: 723.75 cm**-1 13: 764.64 cm**-1 14: 887.23 cm**-1 15: 909.31 cm**-1 16: 957.34 cm**-1 17: 963.73 cm**-1 18: 967.87 cm**-1 19: 986.11 cm**-1 20: 995.53 cm**-1 21: 1104.42 cm**-1 22: 1139.22 cm**-1 23: 1150.69 cm**-1 24: 1174.10 cm**-1 25: 1329.15 cm**-1 26: 1347.70 cm**-1 27: 1372.25 cm**-1 28: 1414.22 cm**-1 29: 1439.53 cm**-1 30: 1538.75 cm**-1 31: 1618.98 cm**-1 32: 2911.09 cm**-1 33: 2922.60 cm**-1 34: 3155.90 cm**-1 35: 3157.87 cm**-1 36: 3174.53 cm**-1 37: 3176.86 cm**-1 38: 3193.54 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 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 0.000474 -0.000435 -0.001125 0.030203 0.230204 -0.000999 1 0.008447 -0.000011 -0.015226 0.327300 -0.020883 -0.024848 2 0.267673 -0.001359 -0.338761 -0.033699 -0.005172 -0.697976 3 0.000236 0.000019 -0.000673 0.031520 -0.162951 0.000103 4 0.004420 -0.000069 -0.009309 0.329751 0.016658 -0.000398 5 0.150453 -0.001796 -0.164081 -0.016237 0.000114 0.013373 6 -0.000087 0.000222 -0.002315 0.216170 -0.209577 -0.000567 7 -0.001336 0.007463 0.004536 0.007922 0.263648 0.002082 8 -0.032446 0.223183 0.142576 0.005142 -0.007966 0.069862 9 -0.000067 -0.000627 0.002808 -0.209060 -0.256204 0.001225 10 -0.001272 -0.007250 0.004107 0.049986 -0.219619 0.002349 11 -0.032052 -0.219830 0.144267 0.004686 0.008113 0.069845 12 0.000014 0.000113 -0.003022 0.251289 0.246022 -0.000886 13 -0.004430 -0.006832 -0.002827 -0.040559 0.196091 0.000098 14 -0.126566 -0.206724 -0.090301 -0.003077 -0.006589 0.004405 15 -0.000554 0.000892 0.002737 -0.255798 0.203321 0.000321 16 -0.004348 0.006619 -0.003367 0.008729 -0.238015 0.000548 17 -0.126762 0.204411 -0.092350 -0.003684 0.006829 0.004414 18 0.000301 -0.000394 0.000250 -0.031735 0.173263 -0.000002 19 0.005677 -0.000023 0.002520 -0.330849 -0.018064 0.001449 20 0.143245 0.000252 -0.049277 0.010723 0.000447 0.019238 21 -0.032073 0.198896 -0.035061 -0.029973 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0.436152 0.409867 0.020315 -0.007240 -0.258329 12 13 14 15 16 17 0 0.000166 0.000035 0.005995 -0.000495 -0.000296 0.010301 1 -0.000134 0.023354 0.062817 -0.009102 0.000801 -0.004001 2 0.003508 0.692818 -0.000507 -0.233555 -0.015983 -0.205094 3 -0.000280 -0.000505 0.005425 -0.000025 -0.000138 0.001743 4 -0.000233 -0.006861 0.056476 -0.000418 0.001459 0.005155 5 -0.001070 -0.180751 -0.001540 0.020524 0.001927 0.037821 6 -0.000179 -0.000282 -0.053683 -0.001874 0.002163 -0.001388 7 -0.001249 0.002732 0.108034 0.001344 -0.004365 -0.000334 8 -0.043553 0.058314 -0.003841 -0.000823 -0.104193 -0.081018 9 0.000080 0.000513 0.072730 0.002242 -0.001881 -0.001945 10 0.001214 0.002377 0.095177 0.001330 0.002318 -0.007493 11 0.044560 0.058438 -0.003386 -0.004090 0.095793 -0.091799 12 0.000426 0.000379 -0.225866 -0.000707 -0.001858 -0.006784 13 -0.002483 0.000622 0.030532 -0.003659 0.001239 -0.000075 14 -0.079027 0.007647 0.000702 -0.132058 0.050573 0.056282 15 0.000382 -0.000219 0.225692 0.000642 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-0.089581 -0.067335 -0.000522 0.002505 0.023246 0.024052 16 -0.209970 -0.294120 -0.000237 0.000955 -0.014512 -0.015581 17 0.007312 0.010216 0.000371 0.000043 0.000393 0.000431 18 0.041357 0.008108 -0.001034 0.006513 -0.000011 -0.000105 19 -0.004561 0.082268 -0.010172 0.068119 -0.001051 0.000297 20 0.000051 -0.002939 0.087125 0.014453 0.000023 -0.000012 21 0.145385 0.022065 -0.036143 -0.049755 0.000205 0.001345 22 -0.015961 0.224723 -0.379343 -0.523973 0.003320 -0.001168 23 0.001383 -0.145831 -0.395279 -0.639832 0.003789 -0.000987 24 0.144113 0.022379 0.048299 -0.029023 0.000164 0.001373 25 -0.015643 0.233252 0.503755 -0.301628 0.002748 -0.001075 26 -0.001032 0.127190 -0.659302 0.465106 -0.003756 0.001086 27 0.223091 0.250525 0.000661 -0.003023 0.574841 0.513457 28 -0.061454 -0.244184 0.000246 -0.000736 0.269217 0.241042 29 0.001438 0.007963 0.001438 0.000318 -0.011115 -0.009942 30 0.237894 0.281013 0.001778 -0.010110 -0.274055 -0.288213 31 0.228823 0.173266 -0.002325 0.011773 0.186285 0.197270 32 -0.008558 -0.007683 -0.004634 -0.001320 -0.005271 -0.005570 33 0.195483 -0.240399 -0.002303 0.012630 0.331077 -0.425536 34 -0.275114 0.219560 -0.002097 0.009880 0.144435 -0.186707 35 0.009731 -0.007977 -0.004672 -0.001319 -0.004288 0.005540 36 0.234081 -0.286540 -0.000600 0.002758 -0.433861 0.468114 37 0.020045 -0.192960 0.000299 -0.001244 0.312019 -0.337403 38 -0.001063 0.006926 0.001467 0.000313 -0.011393 0.012294 36 37 38 0 -0.028602 -0.022222 0.083646 1 -0.323893 -0.202669 0.881361 2 0.011224 0.007031 -0.030495 3 0.000549 0.004531 -0.007379 4 0.027060 0.016659 -0.077627 5 -0.000943 -0.000594 0.002685 6 0.034584 -0.014656 0.022616 7 -0.028882 0.010619 -0.014841 8 0.001042 -0.000377 0.000519 9 0.001366 -0.034587 -0.024092 10 -0.000654 -0.019568 -0.010031 11 0.000024 0.000781 0.000410 12 0.061191 -0.011781 0.011833 13 0.030158 -0.006796 0.007228 14 -0.000910 0.000208 -0.000216 15 -0.013651 -0.058609 -0.011665 16 0.009130 0.044016 0.010252 17 -0.000255 -0.001250 -0.000291 18 -0.000676 0.001552 0.000093 19 0.002534 0.001503 0.000847 20 -0.000081 -0.000054 -0.000023 21 0.000676 -0.003116 -0.000284 22 -0.009147 -0.005787 -0.002437 23 -0.008218 -0.005517 -0.001876 24 0.000746 -0.003029 -0.000252 25 -0.008202 -0.005100 -0.002124 26 0.008707 0.005753 0.001910 27 -0.009623 0.391648 0.250731 28 -0.003707 0.186891 0.115014 29 0.000134 -0.007698 -0.004740 30 0.156183 0.688948 0.135786 31 -0.105459 -0.473488 -0.094825 32 0.002966 0.013399 0.002679 33 -0.709603 0.139871 -0.132958 34 -0.312634 0.063373 -0.060024 35 0.009293 -0.001887 0.001796 36 -0.403106 0.160939 -0.234285 37 0.294199 -0.116502 0.166013 38 -0.010728 0.004241 -0.006013 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 164.79 1.324394 ( -0.013748 0.087892 1.147379) 7: 381.07 0.003612 ( 0.008183 -0.022818 0.054990) 8: 522.40 27.869779 ( 0.032467 0.169499 5.276362) 9: 560.46 0.093930 ( 0.033362 0.301086 0.046521) 10: 588.87 2.067759 ( -1.431618 0.132086 -0.027991) 11: 624.46 153.301694 ( -0.089596 -0.458865 -12.372676) 12: 723.75 0.003681 ( -0.048955 0.026298 0.024348) 13: 764.64 0.191711 ( -0.015939 0.039274 -0.435792) 14: 887.23 12.119402 ( 0.345997 3.460553 -0.155762) 15: 909.31 10.725525 ( 0.020682 0.172032 3.270398) 16: 957.34 0.003854 ( -0.015930 -0.035375 0.048466) 17: 963.73 1.215000 ( 0.302596 -0.041420 1.059113) 18: 967.87 29.996831 ( -5.452864 0.511023 -0.044319) 19: 986.11 1.779892 ( 0.093714 1.330136 -0.042994) 20: 995.53 15.707496 ( -0.325313 -3.947945 0.124074) 21: 1104.42 0.361954 ( 0.601275 -0.017897 0.010060) 22: 1139.22 0.263558 ( -0.511559 0.043189 0.000251) 23: 1150.69 0.006099 ( 0.041152 -0.065690 0.009504) 24: 1174.10 0.040438 ( 0.043707 0.194808 -0.024026) 25: 1329.15 19.900876 ( 4.440730 -0.422509 0.047765) 26: 1347.70 1.530287 ( 1.233538 -0.090919 -0.020091) 27: 1372.25 31.821392 ( 0.522996 5.611685 -0.238439) 28: 1414.22 2.171543 ( -1.469497 0.105878 -0.030176) 29: 1439.53 6.333572 ( -0.249896 -2.503184 0.072089) 30: 1538.75 3.513825 ( 1.868048 -0.155522 0.005897) 31: 1618.98 0.343665 ( -0.028411 -0.585095 0.022842) 32: 2911.09 15.300338 ( -0.100324 -1.253834 3.703805) 33: 2922.60 44.587696 ( 0.587608 6.634926 0.469217) 34: 3155.90 7.777563 ( -0.847452 -2.655086 0.099523) 35: 3157.87 4.048624 ( -1.968996 0.414338 -0.001188) 36: 3174.53 19.578403 ( 4.160083 1.505564 -0.073415) 37: 3176.86 35.471916 ( -5.638585 1.917862 -0.009283) 38: 3193.54 14.035894 ( -0.377788 -3.725184 0.127176) 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 ... 79.12 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (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 cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 164.79 E(vib) ... 0.39 freq. 381.07 E(vib) ... 0.21 freq. 522.40 E(vib) ... 0.13 freq. 560.46 E(vib) ... 0.11 freq. 588.87 E(vib) ... 0.10 freq. 624.46 E(vib) ... 0.09 freq. 723.75 E(vib) ... 0.06 freq. 764.64 E(vib) ... 0.06 freq. 887.23 E(vib) ... 0.04 freq. 909.31 E(vib) ... 0.03 freq. 957.34 E(vib) ... 0.03 freq. 963.73 E(vib) ... 0.03 freq. 967.87 E(vib) ... 0.03 freq. 986.11 E(vib) ... 0.02 freq. 995.53 E(vib) ... 0.02 freq. 1104.42 E(vib) ... 0.02 freq. 1139.22 E(vib) ... 0.01 freq. 1150.69 E(vib) ... 0.01 freq. 1174.10 E(vib) ... 0.01 freq. 1329.15 E(vib) ... 0.01 freq. 1347.70 E(vib) ... 0.01 freq. 1372.25 E(vib) ... 0.01 freq. 1414.22 E(vib) ... 0.00 freq. 1439.53 E(vib) ... 0.00 freq. 1538.75 E(vib) ... 0.00 freq. 1618.98 E(vib) ... 0.00 freq. 2911.09 E(vib) ... 0.00 freq. 2922.60 E(vib) ... 0.00 freq. 3155.90 E(vib) ... 0.00 freq. 3157.87 E(vib) ... 0.00 freq. 3174.53 E(vib) ... 0.00 freq. 3176.86 E(vib) ... 0.00 freq. 3193.54 E(vib) ... 0.00 ------------ 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 excited 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 ... -232.34324716 Eh Zero point energy ... 0.10780048 Eh 67.65 kcal/mol Thermal vibrational correction ... 0.00228890 Eh 1.44 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 -232.23032524 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00512145 Eh 3.21 kcal/mol Non-thermal (ZPE) correction 0.10780048 Eh 67.65 kcal/mol ----------------------------------------------------------------------- Total correction 0.11292192 Eh 70.86 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -232.23032524 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -232.22938103 Eh Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.181091 0.177234 0.091006 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- 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 ... 0.00065446 Eh 0.41 kcal/mol Vibrational entropy ... 0.00340692 Eh 2.14 kcal/mol Rotational entropy ... 0.01226587 Eh 7.70 kcal/mol Translational entropy ... 0.01853958 Eh 11.63 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03486683 Eh 21.88 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -232.22938103 Eh Total entropy correction ... -0.03486683 Eh -21.88 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -232.26424786 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.07899931 Eh 49.57 kcal/mol Timings for individual modules: Sum of individual times ... 385.661 sec (= 6.428 min) GTO integral calculation ... 5.811 sec (= 0.097 min) 1.5 % SCF iterations ... 118.775 sec (= 1.980 min) 30.8 % SCF Gradient evaluation ... 28.579 sec (= 0.476 min) 7.4 % Geometry relaxation ... 0.363 sec (= 0.006 min) 0.1 % Analytical frequency calculation... 232.133 sec (= 3.869 min) 60.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 6 minutes 26 seconds 719 msec