***************** * 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 4.2.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 Ute Becker : Parallelization Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE 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, Gaussian charge scheme 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; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; 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 : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density 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, F. Pavosevic, A. Kumar : 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, MM, QM/MM, CI optimization S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 4.2.3 For citations please refer to: https://tddft.org/programs/libxc/ 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: 6-31G* H-He, Li-Ne : W. J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, 2257 (1972). Note: He and Ne are unpublished basis sets taken from the Gaussian program. Note: Li and B from J. D. Dill and J. A. Pople, J. Chem. Phys. 62, 2921 (1975). Na - Ar : M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFrees and J. A. Pople, J. Chem. Phys. 77, 3654 (1982). K - Zn : V. A. Rassolov, J. A. Pople, M. A. Ratner, and T. L. Windus, J. Chem. Phys. 109, 1223 (1998). ================================================================================ 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 = optfreq.inp | 1> # ================================================================ | 2> # Orca input file made in Gabedit | 3> # ================================================================ | 4> ! Opt NumFreq B3LYP | 5> ! PrintBasis 6-31G* | 6> %output | 7> print[p_mos] 1 | 8> end #output | 9> %elprop Polar 1 end | 10> * xyz 0 1 | 11> C -1.233584 -0.438404 -0.099819 | 12> C 0.289317 -0.509160 -0.009029 | 13> N 0.963458 0.642112 0.093849 | 14> O 2.485196 0.610896 0.186662 | 15> O 0.238968 1.986696 0.120149 | 16> H 0.810334 -1.466367 -0.027426 | 17> H -1.817931 -1.354584 -0.184661 | 18> H -1.735755 0.528814 -0.079722 | 19> * | 20> | 21> ****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 Strict Convergence .... False ------------------------------------------------------------------------------ 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 .... 6 The number of degrees of freedom .... 18 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.5272 0.377375 2. B(N 2,C 1) 1.3381 0.677172 3. B(O 3,N 2) 1.5249 0.305360 4. B(O 4,N 2) 1.5276 0.302358 5. B(H 5,C 1) 1.0900 0.360135 6. B(H 6,C 0) 1.0900 0.360133 7. B(H 7,C 0) 1.0900 0.360106 8. A(C 1,C 0,H 7) 119.9612 0.324859 9. A(C 1,C 0,H 6) 120.0179 0.324863 10. A(H 6,C 0,H 7) 120.0209 0.290844 11. A(N 2,C 1,H 5) 121.0682 0.356021 12. A(C 0,C 1,H 5) 121.0865 0.324864 13. A(C 0,C 1,N 2) 117.8453 0.401019 14. A(C 1,N 2,O 4) 121.3121 0.380842 15. A(O 3,N 2,O 4) 119.3581 0.330657 16. A(C 1,N 2,O 3) 119.3298 0.381495 17. D(H 5,C 1,C 0,H 7) -180.0000 0.009868 18. D(H 5,C 1,C 0,H 6) 0.0000 0.009868 19. D(N 2,C 1,C 0,H 7) -0.0000 0.009868 20. D(N 2,C 1,C 0,H 6) 180.0000 0.009868 21. D(O 3,N 2,C 1,H 5) -0.0000 0.037703 22. D(O 4,N 2,C 1,C 0) 0.0000 0.037703 23. D(O 3,N 2,C 1,C 0) -180.0000 0.037703 24. D(O 4,N 2,C 1,H 5) 180.0000 0.037703 ----------------------------------------------------------------- Number of atoms .... 8 Number of degrees of freedom .... 24 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.233584 -0.438404 -0.099819 C 0.289317 -0.509160 -0.009029 N 0.963458 0.642112 0.093849 O 2.485196 0.610896 0.186662 O 0.238968 1.986696 0.120149 H 0.810334 -1.466367 -0.027426 H -1.817931 -1.354584 -0.184661 H -1.735755 0.528814 -0.079722 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.331136 -0.828463 -0.188631 1 C 6.0000 0 12.011 0.546730 -0.962173 -0.017062 2 N 7.0000 0 14.007 1.820672 1.213416 0.177349 3 O 8.0000 0 15.999 4.696340 1.154426 0.352740 4 O 8.0000 0 15.999 0.451584 3.754311 0.227049 5 H 1.0000 0 1.008 1.531309 -2.771032 -0.051828 6 H 1.0000 0 1.008 -3.435392 -2.559793 -0.348959 7 H 1.0000 0 1.008 -3.280102 0.999314 -0.150653 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.527244804030 0.00000000 0.00000000 N 2 1 0 1.338087137951 117.84531419 0.00000000 O 3 2 1 1.524885317743 119.32981886 180.00003338 O 3 2 1 1.527574411659 121.31206488 0.00000000 H 2 1 3 1.089973579839 121.08652019 180.00005023 H 1 2 3 1.089974941810 120.01792281 179.99997928 H 1 2 3 1.089995533098 119.96120194 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.886074419071 0.00000000 0.00000000 N 2 1 0 2.528618234049 117.84531419 0.00000000 O 3 2 1 2.881615636172 119.32981886 180.00003338 O 3 2 1 2.886697287222 121.31206488 0.00000000 H 2 1 3 2.059751559105 121.08652019 180.00005023 H 1 2 3 2.059754132857 120.01792281 179.99997928 H 1 2 3 2.059793044753 119.96120194 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type C : 10s4p1d contracted to 3s2p1d pattern {631/31/1} Group 2 Type N : 10s4p1d contracted to 3s2p1d pattern {631/31/1} Group 3 Type O : 10s4p1d contracted to 3s2p1d pattern {631/31/1} Group 4 Type H : 4s contracted to 2s pattern {31} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2N basis set group => 2 Atom 3O basis set group => 3 Atom 4O basis set group => 3 Atom 5H basis set group => 4 Atom 6H basis set group => 4 Atom 7H basis set group => 4 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : H NewGTO H S 3 1 18.7311370000 0.0334945995 2 2.8253937000 0.2347269467 3 0.6401217000 0.8137573184 S 1 1 0.1612778000 1.0000000000 end; # Basis set for element : C NewGTO C S 6 1 3047.5249000000 0.0018347002 2 457.3695100000 0.0140373012 3 103.9486900000 0.0688426061 4 29.2101550000 0.2321844206 5 9.2866630000 0.4679413416 6 3.1639270000 0.3623120322 S 3 1 7.8682724000 -0.1193324086 2 1.8812885000 -0.1608542116 3 0.5442493000 1.1434564826 P 3 1 7.8682724000 0.0689990956 2 1.8812885000 0.3164239798 3 0.5442493000 0.7443082524 S 1 1 0.1687144000 1.0000000000 P 1 1 0.1687144000 1.0000000000 D 1 1 0.8000000000 1.0000000000 end; # Basis set for element : N NewGTO N S 6 1 4173.5110000000 0.0018347994 2 627.4579000000 0.0139949958 3 142.9021000000 0.0685869792 4 40.2343300000 0.2322409295 5 12.8202100000 0.4690698576 6 4.3904370000 0.3604548906 S 3 1 11.6263580000 -0.1149610229 2 2.7162800000 -0.1691180337 3 0.7722180000 1.1458522281 P 3 1 11.6263580000 0.0675800232 2 2.7162800000 0.3239071114 3 0.7722180000 0.7408952549 S 1 1 0.2120313000 1.0000000000 P 1 1 0.2120313000 1.0000000000 D 1 1 0.8000000000 1.0000000000 end; # Basis set for element : O NewGTO O S 6 1 5484.6717000000 0.0018310998 2 825.2349500000 0.0139500985 3 188.0469600000 0.0684450927 4 52.9645000000 0.2327142753 5 16.8975700000 0.4701929501 6 5.7996353000 0.3585208619 S 3 1 15.5396160000 -0.1107775038 2 3.5999336000 -0.1480263051 3 1.0137618000 1.1307670390 P 3 1 15.5396160000 0.0708742995 2 3.5999336000 0.3397527978 3 1.0137618000 0.7271585953 S 1 1 0.2700058000 1.0000000000 P 1 1 0.2700058000 1.0000000000 D 1 1 0.8000000000 1.0000000000 end; ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 87 # of primitive gaussian functions ... 147 # of contracted shells ... 36 # of contracted basis functions ... 76 Highest angular momentum ... 2 Maximum contraction depth ... 6 Integral package used ... LIBINT Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 ------------------------------ INTEGRAL EVALUATION ---------------------------- * One electron integrals Pre-screening matrix ... done Shell pair data ... done ( 0.000 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 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 .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 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 NL short-range parameter .... 4.800000 General Settings: Integral files IntName .... optfreq Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 38 Basis Dimension Dim .... 76 Nuclear Repulsion ENuc .... 150.9670656828 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset 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 ... 5.235e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.001 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) ... 10828 ( 0.0 sec) # of grid points (after weights+screening) ... 10462 ( 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 ... 10462 Total number of batches ... 170 Average number of points per batch ... 61 Average number of grid points per atom ... 1308 Average number of shells per batch ... 27.83 (77.31%) Average number of basis functions per batch ... 61.04 (80.31%) Average number of large shells per batch ... 23.12 (83.06%) Average number of large basis fcns per batch ... 50.84 (83.29%) Maximum spatial batch extension ... 19.11, 19.96, 25.77 au Average spatial batch extension ... 3.97, 4.10, 4.92 au Time for grid setup = 0.057 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 ( 0.0 sec) promolecular density results # of electrons = 37.996280256 EX = -33.859098865 EC = -1.301165388 EX+EC = -35.160264253 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) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -282.5781831721 0.000000000000 0.10898780 0.00548410 0.3555401 0.7000 1 -282.6978041662 -0.119620994045 0.05832136 0.00283658 0.0590328 0.7000 ***Turning on DIIS*** 2 -282.7174169822 -0.019612815967 0.05666388 0.00377894 0.0580985 0.0000 3 -282.7863888537 -0.068971871521 0.04810508 0.00251108 0.0320955 0.0000 4 -282.7896943540 -0.003305500346 0.01766967 0.00081722 0.0408997 0.0000 5 -282.7931496428 -0.003455288772 0.00700057 0.00032870 0.0145705 0.0000 6 -282.7933821566 -0.000232513755 0.00398858 0.00015046 0.0072594 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 7 -282.79347648 -0.0000943248 0.000334 0.000334 0.001074 0.000048 *** Restarting incremental Fock matrix formation *** 8 -282.79348129 -0.0000048113 0.000284 0.001919 0.001127 0.000058 9 -282.79348022 0.0000010719 0.000525 0.000548 0.000892 0.000038 10 -282.79348253 -0.0000023112 0.000312 0.001380 0.001371 0.000053 11 -282.79347641 0.0000061256 0.000788 0.001323 0.001018 0.000044 12 -282.79348326 -0.0000068489 0.000088 0.000733 0.000493 0.000024 13 -282.79348254 0.0000007185 0.000324 0.000699 0.000429 0.000018 14 -282.79348337 -0.0000008294 0.000056 0.000214 0.000348 0.000012 15 -282.79348326 0.0000001082 0.000115 0.000149 0.000234 0.000007 16 -282.79348343 -0.0000001674 0.000009 0.000013 0.000024 0.000001 17 -282.79348343 0.0000000001 0.000009 0.000006 0.000013 0.000001 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 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) ... 41242 ( 0.0 sec) # of grid points (after weights+screening) ... 39536 ( 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 ... 39536 Total number of batches ... 621 Average number of points per batch ... 63 Average number of grid points per atom ... 4942 Average number of shells per batch ... 25.28 (70.21%) Average number of basis functions per batch ... 55.37 (72.85%) Average number of large shells per batch ... 20.51 (81.13%) Average number of large basis fcns per batch ... 44.79 (80.90%) Maximum spatial batch extension ... 17.72, 18.44, 21.88 au Average spatial batch extension ... 2.75, 2.82, 3.15 au Final grid set up in 0.3 sec Final integration ... done ( 0.2 sec) Change in XC energy ... -0.000453117 Integrated number of electrons ... 38.000015669 Previous integrated no of electrons ... 37.996425753 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -282.79393654 Eh -7695.21423 eV Components: Nuclear Repulsion : 150.96706568 Eh 4108.02271 eV Electronic Energy : -433.76100223 Eh -11803.23694 eV One Electron Energy: -684.71567487 Eh -18632.06075 eV Two Electron Energy: 250.95467264 Eh 6828.82381 eV Virial components: Potential Energy : -562.87260740 Eh -15316.54233 eV Kinetic Energy : 280.07867085 Eh 7621.32809 eV Virial Ratio : 2.00969465 DFT components: N(Alpha) : 19.000007834642 electrons N(Beta) : 19.000007834642 electrons N(Total) : 38.000015669283 electrons E(X) : -27.115498134177 Eh E(C) : -1.536592540410 Eh E(XC) : -28.652090674588 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.1871e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.0111e-07 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0690e-08 Tolerance : 5.0000e-09 Last Orbital Gradient ... 5.6444e-08 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7977e-07 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** **** ENERGY FILE WAS UPDATED (optfreq.en.tmp) **** **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.188316 -522.1406 1 2.0000 -19.182217 -521.9747 2 2.0000 -14.533804 -395.4849 3 2.0000 -10.296514 -280.1824 4 2.0000 -10.280779 -279.7542 5 2.0000 -1.049267 -28.5520 6 2.0000 -0.916600 -24.9419 7 2.0000 -0.856475 -23.3059 8 2.0000 -0.738497 -20.0955 9 2.0000 -0.605849 -16.4860 10 2.0000 -0.526616 -14.3299 11 2.0000 -0.495338 -13.4788 12 2.0000 -0.460436 -12.5291 13 2.0000 -0.446309 -12.1447 14 2.0000 -0.413548 -11.2532 15 2.0000 -0.292588 -7.9617 16 2.0000 -0.290248 -7.8981 17 2.0000 -0.275275 -7.4906 18 2.0000 -0.270490 -7.3604 19 0.0000 -0.165424 -4.5014 20 0.0000 -0.029162 -0.7935 21 0.0000 -0.004211 -0.1146 22 0.0000 0.036258 0.9866 23 0.0000 0.101230 2.7546 24 0.0000 0.111338 3.0297 25 0.0000 0.149861 4.0779 26 0.0000 0.239641 6.5210 27 0.0000 0.257111 6.9963 28 0.0000 0.493928 13.4405 29 0.0000 0.500739 13.6258 30 0.0000 0.532092 14.4790 31 0.0000 0.558115 15.1871 32 0.0000 0.564035 15.3482 33 0.0000 0.587073 15.9751 34 0.0000 0.725969 19.7546 35 0.0000 0.728508 19.8237 36 0.0000 0.786057 21.3897 37 0.0000 0.810377 22.0515 38 0.0000 0.849062 23.1042 39 0.0000 0.889288 24.1988 40 0.0000 0.924028 25.1441 41 0.0000 0.939131 25.5551 42 0.0000 0.970223 26.4011 43 0.0000 0.999515 27.1982 44 0.0000 1.047121 28.4936 45 0.0000 1.054363 28.6907 46 0.0000 1.099518 29.9194 47 0.0000 1.220511 33.2118 48 0.0000 1.277144 34.7529 49 0.0000 1.291705 35.1491 50 0.0000 1.354617 36.8610 51 0.0000 1.439085 39.1595 52 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0.226723 0.000358 -0.000389 5H 2s -0.000148 -0.173751 -0.126323 -0.088505 0.000322 -0.001108 6H 1s -0.000461 -0.058924 0.034747 0.215045 0.000654 -0.000979 6H 2s 0.000322 0.001330 0.051593 -0.040498 0.000226 -0.000449 7H 1s 0.000083 -0.001583 -0.012043 -0.085013 0.000577 -0.001371 7H 2s 0.000361 0.125748 0.113741 -0.021409 0.000444 -0.000751 60 61 62 63 64 65 1.84568 1.87717 1.88759 1.95295 2.00278 2.06675 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1s 0.010353 -0.008787 0.016954 -0.010342 0.000008 -0.000092 0C 2s -0.051557 -0.281825 0.024274 0.008572 -0.000416 -0.000085 0C 1pz -0.010180 -0.013621 -0.002263 -0.000220 0.013328 0.010512 0C 1px -0.095163 -0.146079 -0.062147 -0.066560 -0.000883 -0.000776 0C 1py -0.077053 -0.086618 0.031828 0.072602 -0.000656 -0.000678 0C 3s -0.217473 0.299079 -0.712368 -0.159750 0.000473 0.001129 0C 2pz 0.000944 0.006032 0.010812 -0.003108 -0.191447 0.160967 0C 2px 0.156027 0.117947 -0.009788 -0.158653 0.011849 -0.010273 0C 2py -0.167133 -0.026300 0.216290 0.126440 0.010065 -0.008446 0C 1dz2 0.098548 -0.390336 0.283152 -0.300535 -0.051061 0.065388 0C 1dxz 0.013410 0.064681 -0.030259 -0.010840 -0.413516 0.636871 0C 1dyz -0.003467 0.041946 -0.048407 0.021510 -0.067539 -0.023556 0C 1dx2y2 0.180686 0.162126 0.182392 -0.357900 0.022354 -0.042336 0C 1dxy 0.247016 0.224276 -0.198496 -0.401720 0.026082 -0.031726 1C 1s -0.000179 0.000333 0.006702 -0.022081 -0.000021 0.000053 1C 2s 0.042058 -0.425686 0.081384 -0.290552 -0.000263 0.001337 1C 1pz 0.011517 -0.005267 0.012176 -0.009960 0.015141 -0.037974 1C 1px 0.126909 0.115256 0.078642 -0.094610 -0.000748 0.002043 1C 1py 0.070943 -0.233418 0.139225 -0.077290 -0.000950 0.002601 1C 3s 0.787011 -0.078803 0.005913 0.540331 -0.000308 -0.000610 1C 2pz 0.021889 -0.012976 -0.035227 0.032467 0.459126 -0.085835 1C 2px 0.084461 -0.275117 -0.817008 -0.071240 -0.028810 0.005288 1C 2py 0.304119 0.079112 0.285016 0.699688 -0.024096 0.004618 1C 1dz2 0.002931 -0.338274 0.190276 -0.268380 0.038073 0.067235 1C 1dxz -0.006771 0.026037 0.001996 0.043452 -0.152874 0.602034 1C 1dyz -0.022753 0.014177 -0.016486 0.063035 0.599845 0.005734 1C 1dx2y2 0.129096 0.032287 0.207211 -0.173186 0.041053 -0.036726 1C 1dxy -0.271961 -0.243754 0.186855 0.465547 -0.029108 -0.032747 2N 1s 0.006763 -0.021376 0.004607 0.025581 0.000005 0.000002 2N 2s 0.365215 0.328093 -0.088399 -0.278414 -0.000380 0.000763 2N 1pz -0.023266 0.005134 -0.010790 0.019459 0.071256 0.008809 2N 1px -0.172174 -0.105232 -0.252214 0.069056 -0.004171 -0.001254 2N 1py -0.236157 0.219999 0.090981 0.287420 -0.003377 -0.001084 2N 3s -0.939141 -0.239907 0.175771 -0.368803 0.000505 -0.000892 2N 2pz 0.064986 -0.034183 0.042149 0.003394 -0.691298 -0.283054 2N 2px 0.483651 0.154433 0.969485 0.256448 0.042573 0.019702 2N 2py 0.663271 -0.826173 -0.335339 -0.241079 0.036184 0.015525 2N 1dz2 -0.082965 0.193667 -0.001140 -0.225877 0.018156 -0.013694 2N 1dxz 0.007252 -0.004396 0.002632 0.027150 0.005049 0.068798 2N 1dyz -0.011046 0.002130 -0.010464 0.029655 0.189697 -0.231672 2N 1dx2y2 0.132445 -0.005851 0.108671 -0.045816 0.009647 -0.016636 2N 1dxy -0.193618 0.317088 -0.079545 0.102061 -0.011935 0.010071 3O 1s 0.006755 -0.005160 0.011408 0.002997 -0.000002 0.000004 3O 2s -0.036312 0.023548 0.007674 0.032946 -0.000002 0.000183 3O 1pz 0.004797 -0.006467 0.006571 0.000016 -0.098178 -0.035276 3O 1px 0.074564 -0.050658 0.113482 0.031990 0.006040 0.002237 3O 1py 0.000097 -0.063186 -0.009486 -0.038275 0.005204 0.001897 3O 3s -0.070704 -0.013248 -0.445904 -0.146235 0.000088 -0.000945 3O 2pz -0.005865 0.011537 0.010088 0.007565 0.257822 0.100451 3O 2px -0.030212 0.031711 0.150172 0.041879 -0.015985 -0.005883 3O 2py -0.071003 0.181231 0.014483 0.096168 -0.013625 -0.005410 3O 1dz2 0.407302 -0.227698 -0.505612 0.114343 -0.070159 -0.011530 3O 1dxz -0.021085 -0.000217 0.030177 -0.003387 -0.649067 -0.172677 3O 1dyz -0.056321 0.018774 0.038642 -0.024460 -0.001882 0.079490 3O 1dx2y2 0.349167 -0.216940 -0.166945 0.190672 0.040228 0.015073 3O 1dxy 0.003431 -0.216689 -0.265206 -0.060853 0.034942 0.003715 4O 1s 0.004311 -0.020650 -0.003407 -0.002894 -0.000011 0.000012 4O 2s -0.036508 0.045299 -0.038683 0.066220 0.000218 -0.000434 4O 1pz 0.001981 -0.008103 0.005313 -0.005153 -0.079202 -0.075563 4O 1px -0.013058 0.053534 0.077971 -0.046583 0.004888 0.004740 4O 1py 0.051625 -0.216102 0.008385 -0.043163 0.004059 0.004265 4O 3s -0.011068 0.409319 0.318799 0.041286 -0.000231 0.000877 4O 2pz -0.008392 0.008137 -0.015520 0.009116 0.215150 0.192839 4O 2px -0.061609 0.135534 -0.079726 0.128168 -0.013249 -0.012198 4O 2py -0.084920 -0.004609 -0.198990 0.023517 -0.011146 -0.010995 4O 1dz2 0.503059 0.379950 0.312130 0.339809 -0.011960 -0.014881 4O 1dxz -0.075608 -0.026169 -0.052337 -0.058391 0.186506 0.304506 4O 1dyz -0.044031 -0.045336 0.005786 -0.037471 -0.348124 -0.514942 4O 1dx2y2 -0.258586 0.215498 -0.457606 -0.157654 -0.029823 -0.047069 4O 1dxy -0.250168 0.016149 0.152282 -0.240138 0.011719 0.016353 5H 1s -0.164130 -0.220074 0.376516 0.176147 -0.000181 0.000699 5H 2s 0.055659 0.126907 0.204668 0.179848 0.000299 -0.000073 6H 1s -0.088704 -0.256133 0.358000 0.050767 0.000176 -0.001456 6H 2s 0.067976 0.020506 0.095144 0.041802 -0.000276 0.000272 7H 1s 0.264563 0.051430 0.032589 -0.547465 -0.000046 -0.000739 7H 2s 0.104030 -0.074134 0.023913 0.167457 -0.000094 -0.000128 66 67 68 69 70 71 2.10580 2.16901 2.31842 2.32905 2.39550 2.43774 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1s 0.029487 0.033255 -0.000023 0.007272 -0.000053 -0.046794 0C 2s 0.177953 0.261741 -0.000134 0.076904 -0.000020 -0.137449 0C 1pz 0.005005 -0.000124 0.006904 -0.002061 0.020709 0.015360 0C 1px 0.067016 0.010494 -0.000308 -0.029844 -0.000966 0.248277 0C 1py 0.017821 -0.013377 -0.000358 -0.003912 -0.001114 -0.001681 0C 3s -0.581931 -1.053801 0.002272 -0.685542 0.001689 1.715554 0C 2pz 0.026384 -0.053783 0.079353 -0.054961 0.038758 0.047310 0C 2px 0.261547 -0.602641 -0.003451 -0.375741 -0.001287 0.935568 0C 2py 0.176978 -0.310468 -0.001952 -0.604801 -0.002146 -0.199041 0C 1dz2 0.539228 0.478154 0.023085 0.047414 0.018233 -0.313459 0C 1dxz -0.034911 -0.038538 0.188118 0.016000 0.239327 0.095573 0C 1dyz -0.101690 -0.008044 0.030104 0.020730 -0.080239 0.027871 0C 1dx2y2 0.610012 -0.167994 -0.009996 -0.009697 -0.018312 0.589159 0C 1dxy -0.310703 0.438349 -0.013332 0.391693 -0.007229 0.477878 1C 1s -0.011250 -0.026827 0.000136 -0.037379 0.000090 0.071275 1C 2s -0.360330 -0.433290 0.000090 -0.059025 -0.000144 -0.029403 1C 1pz 0.005093 -0.045449 -0.033867 0.018295 0.106974 -0.012897 1C 1px 0.170745 -0.440974 0.001590 0.129995 -0.006656 0.014891 1C 1py -0.102477 -0.339151 0.001059 0.193952 -0.006027 -0.257549 1C 3s 0.265949 -0.329418 -0.009461 2.671300 -0.003145 -2.589480 1C 2pz -0.003715 -0.065883 -0.139367 0.086344 0.093593 0.022753 1C 2px 0.138782 -0.917956 0.008851 0.002941 -0.004744 1.084168 1C 2py -0.218564 -0.169038 0.001318 1.641334 -0.006155 -0.843975 1C 1dz2 -0.363678 -0.181839 -0.008661 -0.453383 0.110701 0.622696 1C 1dxz 0.037393 0.016111 0.179995 0.043058 0.542160 -0.053538 1C 1dyz 0.047369 0.014819 -0.323885 0.076521 0.553717 -0.023652 1C 1dx2y2 -0.145623 -0.018547 -0.027016 -0.348270 -0.004574 -0.139091 1C 1dxy 0.101450 -0.047156 0.009633 0.279731 -0.063124 0.434648 2N 1s 0.002677 -0.015576 -0.000095 0.025522 -0.000017 0.000986 2N 2s -0.229389 -0.438003 -0.000728 0.238250 -0.000483 -0.368891 2N 1pz 0.020233 0.014938 0.003961 0.006356 -0.046767 0.000836 2N 1px 0.209563 0.101165 -0.000288 0.025422 0.002870 -0.002695 2N 1py 0.137044 0.162740 -0.000579 0.091300 0.002495 0.017088 2N 3s 0.291115 1.071487 0.006152 -1.779956 0.001645 0.960175 2N 2pz -0.038049 -0.102502 0.048943 0.188737 -0.074695 -0.119887 2N 2px -0.735410 -0.130629 -0.009667 1.739361 0.003096 -1.456473 2N 2py 0.148388 -1.778460 -0.008018 1.513916 0.003044 -0.554209 2N 1dz2 -0.052795 -0.342321 -0.074447 0.120544 0.103099 -0.136915 2N 1dxz 0.020451 0.025743 -0.799313 -0.026444 0.245999 0.027357 2N 1dyz 0.010657 0.055704 0.136542 -0.005649 0.830412 0.046856 2N 1dx2y2 0.081471 -0.298495 0.057428 -0.136954 0.028470 -0.161003 2N 1dxy 0.176302 0.135127 0.034395 -0.035270 -0.064440 0.425996 3O 1s 0.000506 -0.001550 0.000020 -0.004940 -0.000001 -0.002611 3O 2s -0.095967 0.055797 -0.001656 0.430802 -0.000287 -0.328978 3O 1pz 0.001016 -0.007130 -0.062254 -0.004395 0.011321 0.003752 3O 1px 0.007381 -0.040092 0.004266 -0.107381 -0.000635 0.070668 3O 1py 0.011250 -0.087486 0.003125 0.047037 -0.000614 -0.011917 3O 3s 0.366804 -0.121750 0.004189 -1.084621 0.000804 0.924453 3O 2pz -0.012368 0.026960 0.189481 0.020949 -0.032873 -0.029465 3O 2px -0.161670 0.126355 -0.013918 0.560078 0.001578 -0.547126 3O 2py -0.045839 0.360215 -0.009062 -0.272741 0.001862 0.084099 3O 1dz2 0.049029 0.080667 -0.068963 0.088798 0.000466 -0.125329 3O 1dxz 0.008427 -0.045934 -0.623865 0.005645 0.121914 0.036816 3O 1dyz 0.013120 -0.042456 -0.013556 0.023291 -0.136423 -0.000020 3O 1dx2y2 -0.010586 -0.067116 0.038405 -0.088786 -0.014520 0.311262 3O 1dxy 0.270225 -0.617379 0.032667 0.429711 0.002062 0.075804 4O 1s -0.004267 0.008415 0.000005 -0.000660 0.000003 -0.000117 4O 2s 0.217915 -0.420314 -0.000360 0.091633 -0.000052 0.000025 4O 1pz -0.005442 0.002555 0.044060 0.008759 0.037307 -0.002145 4O 1px -0.018680 -0.040632 -0.003168 0.116121 -0.002347 -0.033226 4O 1py -0.077380 0.095928 -0.002423 0.025275 -0.001967 -0.000393 4O 3s -0.502886 1.000186 0.000693 -0.194858 -0.000036 -0.128987 4O 2pz 0.018962 -0.002935 -0.135611 -0.037550 -0.120213 0.015798 4O 2px 0.026388 0.290523 0.010220 -0.483265 0.007604 0.143978 4O 2py 0.318560 -0.396605 0.007683 -0.130608 0.006478 0.125790 4O 1dz2 0.064488 -0.073475 0.028247 0.009307 -0.001790 -0.031145 4O 1dxz 0.000143 0.005715 -0.097675 -0.012284 -0.274696 0.000360 4O 1dyz -0.028711 0.000654 0.419216 0.060316 0.302667 -0.005855 4O 1dx2y2 0.230029 0.025721 0.030385 -0.575471 0.033171 0.035304 4O 1dxy -0.149306 -0.073244 -0.022748 0.465769 -0.004249 -0.103975 5H 1s -0.222861 -0.005982 0.000303 -0.078451 0.000379 0.343441 5H 2s -0.099848 0.165782 -0.001314 0.317988 -0.000510 -0.412967 6H 1s 0.603050 -0.111794 0.000944 -0.244753 -0.000206 -0.269531 6H 2s 0.075167 -0.120061 0.000534 -0.118871 0.000082 -0.004404 7H 1s 0.257042 0.434372 -0.001161 0.335661 0.000359 0.237798 7H 2s 0.068831 -0.009793 -0.000215 0.075386 -0.000032 0.002325 72 73 74 75 2.63837 2.72974 2.93040 3.03558 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- 0C 1s 0.045700 -0.010659 -0.030844 0.014688 0C 2s 0.075444 0.007693 -0.137475 -0.039286 0C 1pz -0.011195 0.003647 0.005148 -0.009409 0C 1px -0.203769 0.055757 0.114130 -0.165566 0C 1py 0.027683 0.003334 -0.036988 0.016691 0C 3s -0.549684 0.161565 1.049062 -0.871606 0C 2pz -0.035557 -0.007680 0.055118 -0.025844 0C 2px -0.435716 0.188327 0.586797 -0.422757 0C 2py -0.161260 -0.366347 0.353760 0.007408 0C 1dz2 0.292742 -0.060625 -0.161527 0.050785 0C 1dxz -0.041763 0.028777 0.033429 -0.004284 0C 1dyz 0.018037 0.010166 0.009186 0.019556 0C 1dx2y2 -0.454116 0.170233 0.195076 -0.181850 0C 1dxy 0.338353 0.217023 0.072601 0.234130 1C 1s -0.034299 -0.033993 0.042150 -0.020495 1C 2s 0.013526 0.428763 0.234522 -0.067927 1C 1pz -0.006478 0.057341 0.001200 0.004742 1C 1px -0.139993 0.415694 0.015654 0.059359 1C 1py 0.040876 0.593671 0.005017 0.020560 1C 3s 1.105437 1.288504 -1.436896 0.676035 1C 2pz 0.003460 0.098896 0.000163 -0.036737 1C 2px 0.309918 0.686882 0.518933 -1.152355 1C 2py -0.295544 1.064789 -0.606814 0.654843 1C 1dz2 -0.198530 -0.349129 0.264410 -0.097566 1C 1dxz 0.094588 0.046455 -0.030049 0.053576 1C 1dyz 0.001836 0.103344 -0.007985 0.006017 1C 1dx2y2 0.812126 -0.485772 -0.144237 0.424276 1C 1dxy 0.423171 0.726667 0.141772 0.311065 2N 1s -0.009340 0.084908 -0.111645 0.018855 2N 2s -0.044793 0.311598 -0.657463 0.082087 2N 1pz 0.001509 0.028340 0.012809 0.003699 2N 1px -0.037892 0.179312 0.105893 0.084428 2N 1py 0.073066 0.325505 0.117055 -0.029082 2N 3s 0.124493 -2.739784 3.526454 -0.585183 2N 2pz -0.028502 0.065158 0.071068 0.061660 2N 2px -1.751110 0.321899 0.565140 2.046947 2N 2py 1.512584 0.849176 0.680551 -1.233114 2N 1dz2 -0.074261 0.580756 -0.797848 0.124592 2N 1dxz 0.002582 -0.086893 0.087424 0.079414 2N 1dyz 0.000626 -0.130900 0.022780 -0.031853 2N 1dx2y2 -0.001359 0.392193 0.415093 1.026006 2N 1dxy -0.101318 -0.905383 -0.463169 0.544148 3O 1s -0.004916 -0.002912 0.028812 0.025688 3O 2s -0.456155 -0.149102 0.737994 0.441157 3O 1pz 0.007218 0.000537 -0.003694 0.001000 3O 1px 0.080700 0.036125 -0.067671 0.005607 3O 1py 0.041536 -0.032229 0.010008 0.012328 3O 3s 1.337116 0.404954 -1.985545 -1.524771 3O 2pz -0.061518 -0.014348 0.077315 0.060993 3O 2px -0.763638 -0.305638 1.332194 0.954673 3O 2py -0.265990 0.087711 -0.102382 0.032655 3O 1dz2 -0.138025 -0.090984 0.415248 0.245341 3O 1dxz 0.046913 0.001012 -0.089319 -0.055241 3O 1dyz 0.016576 -0.016661 -0.000921 0.011358 3O 1dx2y2 0.266921 0.116962 -0.710931 -0.538094 3O 1dxy 0.287652 -0.302087 -0.003437 0.088670 4O 1s 0.010344 0.000850 0.021667 -0.031092 4O 2s 0.623931 -0.098088 0.595989 -0.626595 4O 1pz -0.002416 -0.000718 -0.000987 0.000436 4O 1px 0.046958 -0.033903 0.025602 -0.006030 4O 1py -0.100300 0.025860 -0.048403 0.015213 4O 3s -1.808959 0.201687 -1.600194 1.978804 4O 2pz 0.028793 0.001624 0.011324 -0.028719 4O 2px -0.409230 0.132957 -0.583706 0.515768 4O 2py 1.021861 -0.123957 0.896317 -1.145628 4O 1dz2 0.234383 -0.055910 0.331622 -0.345672 4O 1dxz 0.017092 0.010231 0.007295 -0.014494 4O 1dyz -0.027028 -0.016760 -0.020708 0.012748 4O 1dx2y2 0.438026 0.214694 0.322280 -0.330542 4O 1dxy 0.286198 -0.170180 0.433652 -0.587975 5H 1s 0.191875 0.055372 0.080651 0.272580 5H 2s -0.445973 0.086406 -0.168084 0.333915 6H 1s -0.170689 -0.130057 -0.023935 -0.085554 6H 2s -0.025789 -0.013655 0.167370 0.045918 7H 1s 0.129159 0.155652 -0.058057 0.059681 7H 2s 0.036195 0.128346 -0.135699 -0.029911 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.255075 1 C : 0.077749 2 N : 0.190575 3 O : -0.323459 4 O : -0.341089 5 H : 0.217579 6 H : 0.197984 7 H : 0.235734 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.361525 s : 3.361525 pz : 0.791835 p : 2.868934 px : 0.983997 py : 1.093102 dz2 : 0.003441 d : 0.024615 dxz : 0.002599 dyz : 0.000146 dx2y2 : 0.007401 dxy : 0.011029 1 C s : 3.158960 s : 3.158960 pz : 0.986604 p : 2.718405 px : 0.875800 py : 0.856002 dz2 : 0.004298 d : 0.044886 dxz : 0.003858 dyz : 0.005293 dx2y2 : 0.013338 dxy : 0.018100 2 N s : 3.572193 s : 3.572193 pz : 1.179952 p : 3.169467 px : 0.983114 py : 1.006401 dz2 : 0.003330 d : 0.067764 dxz : 0.010410 dyz : 0.009583 dx2y2 : 0.021205 dxy : 0.023236 3 O s : 3.983366 s : 3.983366 pz : 1.473833 p : 4.321373 px : 0.930036 py : 1.917504 dz2 : 0.002990 d : 0.018720 dxz : 0.003906 dyz : 0.000040 dx2y2 : 0.009098 dxy : 0.002686 4 O s : 3.983021 s : 3.983021 pz : 1.529284 p : 4.339508 px : 1.667349 py : 1.142874 dz2 : 0.003012 d : 0.018560 dxz : 0.000681 dyz : 0.003040 dx2y2 : 0.004561 dxy : 0.007266 5 H s : 0.782421 s : 0.782421 6 H s : 0.802016 s : 0.802016 7 H s : 0.764266 s : 0.764266 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.130624 1 C : -0.086058 2 N : 0.290006 3 O : -0.279167 4 O : -0.304954 5 H : 0.173690 6 H : 0.158532 7 H : 0.178575 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 3.072406 s : 3.072406 pz : 0.796148 p : 3.012022 px : 1.064609 py : 1.151265 dz2 : 0.004511 d : 0.046195 dxz : 0.004604 dyz : 0.000213 dx2y2 : 0.016562 dxy : 0.020306 1 C s : 2.958809 s : 2.958809 pz : 0.979679 p : 3.025360 px : 1.022451 py : 1.023231 dz2 : 0.008959 d : 0.101889 dxz : 0.008001 dyz : 0.009901 dx2y2 : 0.034555 dxy : 0.040472 2 N s : 3.206155 s : 3.206155 pz : 1.145625 p : 3.353483 px : 1.077011 py : 1.130846 dz2 : 0.009483 d : 0.150356 dxz : 0.018507 dyz : 0.018664 dx2y2 : 0.050468 dxy : 0.053234 3 O s : 3.816198 s : 3.816198 pz : 1.477823 p : 4.427503 px : 1.037687 py : 1.911993 dz2 : 0.006189 d : 0.035466 dxz : 0.005939 dyz : 0.000050 dx2y2 : 0.019380 dxy : 0.003908 4 O s : 3.817124 s : 3.817124 pz : 1.534059 p : 4.452578 px : 1.693838 py : 1.224682 dz2 : 0.006233 d : 0.035251 dxz : 0.001162 dyz : 0.004469 dx2y2 : 0.008443 dxy : 0.014944 5 H s : 0.826310 s : 0.826310 6 H s : 0.841468 s : 0.841468 7 H s : 0.821425 s : 0.821425 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.2551 6.0000 -0.2551 3.7640 3.7640 -0.0000 1 C 5.9223 6.0000 0.0777 3.7262 3.7262 -0.0000 2 N 6.8094 7.0000 0.1906 3.6621 3.6621 -0.0000 3 O 8.3235 8.0000 -0.3235 1.8359 1.8359 -0.0000 4 O 8.3411 8.0000 -0.3411 1.8180 1.8180 0.0000 5 H 0.7824 1.0000 0.2176 0.9224 0.9224 -0.0000 6 H 0.8020 1.0000 0.1980 0.9252 0.9252 -0.0000 7 H 0.7643 1.0000 0.2357 0.9310 0.9310 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.6144 B( 0-C , 3-O ) : 0.1911 B( 0-C , 4-O ) : 0.1333 B( 0-C , 6-H ) : 0.9180 B( 0-C , 7-H ) : 0.8999 B( 1-C , 2-N ) : 1.1173 B( 1-C , 5-H ) : 0.9031 B( 2-N , 3-O ) : 1.2591 B( 2-N , 4-O ) : 1.2725 B( 3-O , 4-O ) : 0.3238 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 9 sec Total time .... 9.170 sec Sum of individual times .... 9.034 sec ( 98.5%) Fock matrix formation .... 8.500 sec ( 92.7%) XC integration .... 1.322 sec ( 15.6% of F) Basis function eval. .... 0.582 sec ( 44.0% of XC) Density eval. .... 0.221 sec ( 16.7% of XC) XC-Functional eval. .... 0.178 sec ( 13.5% of XC) XC-Potential eval. .... 0.283 sec ( 21.4% of XC) Diagonalization .... 0.005 sec ( 0.1%) Density matrix formation .... 0.001 sec ( 0.0%) Population analysis .... 0.001 sec ( 0.0%) Initial guess .... 0.139 sec ( 1.5%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.002 sec ( 0.0%) SOSCF solution .... 0.005 sec ( 0.1%) Grid generation .... 0.381 sec ( 4.2%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -282.793936543464 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 8 Basis set dimensions ... 76 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.105536985 0.007188019 -0.006186963 2 C : 0.130331280 0.012391939 0.008742787 3 N : -0.091541068 -0.141874613 -0.013185537 4 O : 0.144803704 0.004383485 0.009213600 5 O : -0.064175838 0.124629063 0.002631078 6 H : -0.002621460 -0.008257367 -0.000599754 7 H : -0.005074736 -0.001394940 -0.000388171 8 H : -0.006184898 0.002934413 -0.000227039 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the cartesian gradient ... 0.3130599534 RMS gradient ... 0.0639030954 MAX gradient ... 0.1448037041 ------- TIMINGS ------- Total SCF gradient time ... 2.230 sec One electron gradient .... 0.019 sec ( 0.8%) Prescreening matrices .... 0.036 sec ( 1.6%) Two electron gradient .... 1.346 sec ( 60.4%) XC gradient .... 0.729 sec ( 32.7%) ------------------------------------------------------------------------------ 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 .... 8 Number of internal coordinates .... 24 Current Energy .... -282.793936543 Eh Current gradient norm .... 0.313059953 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 .... 0.883980908 Lowest eigenvalues of augmented Hessian: -0.124013558 0.009867583 0.009867583 0.023782418 0.037702627 Length of the computed step .... 0.528883592 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.124014 iter: 1 x= -0.273674 g= 1.267658 f(x)= 0.189718 iter: 2 x= -0.399109 g= 0.527035 f(x)= 0.066108 iter: 3 x= -0.454333 g= 0.295952 f(x)= 0.016344 iter: 4 x= -0.461552 g= 0.236926 f(x)= 0.001710 iter: 5 x= -0.461655 g= 0.230409 f(x)= 0.000024 iter: 6 x= -0.461655 g= 0.230318 f(x)= 0.000000 iter: 7 x= -0.461655 g= 0.230318 f(x)= 0.000000 The output lambda is .... -0.461655 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0612372436 Transforming coordinates: Iter 0: RMS(Cart)= 0.0658465548 RMS(Int)= 1.2840012855 Iter 1: RMS(Cart)= 0.0007776262 RMS(Int)= 0.0004363734 Iter 2: RMS(Cart)= 0.0000469799 RMS(Int)= 0.0000293979 Iter 3: RMS(Cart)= 0.0000026511 RMS(Int)= 0.0000016964 Iter 4: RMS(Cart)= 0.0000001508 RMS(Int)= 0.0000000986 Iter 5: RMS(Cart)= 0.0000000086 RMS(Int)= 0.0000000058 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0479931823 0.0001000000 NO MAX gradient 0.1449736772 0.0003000000 NO RMS step 0.0612372436 0.0020000000 NO MAX step 0.1890103956 0.0040000000 NO ........................................................ Max(Bonds) 0.1000 Max(Angles) 0.80 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5272 0.117268 -0.0740 1.4533 2. B(N 2,C 1) 1.3381 -0.016662 0.0077 1.3458 3. B(O 3,N 2) 1.5249 0.144974 -0.1000 1.4249 4. B(O 4,N 2) 1.5276 0.140186 -0.0971 1.4305 5. B(H 5,C 1) 1.0900 0.006009 -0.0039 1.0861 6. B(H 6,C 0) 1.0900 0.003926 -0.0025 1.0874 7. B(H 7,C 0) 1.0900 0.005445 -0.0035 1.0865 8. A(C 1,C 0,H 7) 119.96 0.003286 -0.25 119.72 9. A(C 1,C 0,H 6) 120.02 0.001984 -0.15 119.87 10. A(H 6,C 0,H 7) 120.02 -0.005271 0.40 120.42 11. A(N 2,C 1,H 5) 121.07 0.011329 -0.78 120.28 12. A(C 0,C 1,H 5) 121.09 -0.001574 0.13 121.21 13. A(C 0,C 1,N 2) 117.85 -0.009756 0.66 118.50 14. A(C 1,N 2,O 4) 121.31 -0.002030 0.12 121.44 15. A(O 3,N 2,O 4) 119.36 -0.009605 0.68 120.04 16. A(C 1,N 2,O 3) 119.33 0.011635 -0.80 118.53 17. D(H 5,C 1,C 0,H 7) -180.00 0.000000 -0.00 -180.00 18. D(H 5,C 1,C 0,H 6) 0.00 0.000005 -0.00 -0.00 19. D(N 2,C 1,C 0,H 7) -0.00 -0.000000 0.00 0.00 20. D(N 2,C 1,C 0,H 6) 180.00 0.000005 -0.00 180.00 21. D(O 3,N 2,C 1,H 5) -0.00 0.000013 -0.00 -0.00 22. D(O 4,N 2,C 1,C 0) 0.00 0.000003 -0.00 -0.00 23. D(O 3,N 2,C 1,C 0) -180.00 0.000014 -0.00 -180.00 24. D(O 4,N 2,C 1,H 5) 180.00 0.000002 -0.00 180.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.188472 -0.432180 -0.096683 C 0.260948 -0.492923 -0.009934 N 0.947020 0.660249 0.093781 O 2.368116 0.601246 0.178898 O 0.280052 1.925461 0.119443 H 0.786512 -1.443234 -0.027686 H -1.764889 -1.350412 -0.181147 H -1.689283 0.531795 -0.076670 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.245887 -0.816702 -0.182704 1 C 6.0000 0 12.011 0.493120 -0.931489 -0.018772 2 N 7.0000 0 14.007 1.789608 1.247690 0.177221 3 O 8.0000 0 15.999 4.475091 1.136190 0.338069 4 O 8.0000 0 15.999 0.529221 3.638595 0.225715 5 H 1.0000 0 1.008 1.486291 -2.727316 -0.052319 6 H 1.0000 0 1.008 -3.335156 -2.551909 -0.342319 7 H 1.0000 0 1.008 -3.192282 1.004946 -0.144886 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.453283623280 0.00000000 0.00000000 N 2 1 0 1.345829656361 118.50316746 0.00000000 O 3 2 1 1.424865323835 118.52546302 179.99847081 O 3 2 1 1.430477740974 121.43640051 0.00000000 H 2 1 3 1.086104467909 121.21205378 179.99997387 H 1 2 3 1.087446832071 119.86765994 179.99940242 H 1 2 3 1.086489331496 119.71611282 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.746308042912 0.00000000 0.00000000 N 2 1 0 2.543249473432 118.50316746 0.00000000 O 3 2 1 2.692605239770 118.52546302 179.99847081 O 3 2 1 2.703211171112 121.43640051 0.00000000 H 2 1 3 2.052439997176 121.21205378 179.99997387 H 1 2 3 2.054976697814 119.86765994 179.99940242 H 1 2 3 2.053167283955 119.71611282 0.00000000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.364e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.001 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) ... 10828 ( 0.0 sec) # of grid points (after weights+screening) ... 10451 ( 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 ... 10451 Total number of batches ... 168 Average number of points per batch ... 62 Average number of grid points per atom ... 1306 Average number of shells per batch ... 28.01 (77.81%) Average number of basis functions per batch ... 61.40 (80.78%) Average number of large shells per batch ... 23.41 (83.59%) Average number of large basis fcns per batch ... 51.62 (84.07%) Maximum spatial batch extension ... 19.11, 20.80, 27.00 au Average spatial batch extension ... 3.96, 4.11, 5.07 au Time for grid setup = 0.056 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -282.8507303745 0.000000000000 0.01077245 0.00053944 0.0337085 0.7000 1 -282.8533805247 -0.002650150216 0.00977332 0.00050261 0.0250926 0.7000 ***Turning on DIIS*** 2 -282.8554291812 -0.002048656558 0.02458627 0.00133949 0.0180663 0.0000 3 -282.8605526706 -0.005123489344 0.00432514 0.00026723 0.0033963 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -282.86065871 -0.0001060354 0.001272 0.001272 0.002224 0.000115 *** Restarting incremental Fock matrix formation *** 5 -282.86069394 -0.0000352319 0.000739 0.002566 0.002125 0.000107 6 -282.86069681 -0.0000028714 0.000988 0.003156 0.002917 0.000125 7 -282.86069131 0.0000054959 0.001168 0.002283 0.002018 0.000096 8 -282.86070100 -0.0000096902 0.000554 0.001636 0.001212 0.000072 9 -282.86069801 0.0000029984 0.000813 0.001167 0.000904 0.000052 10 -282.86070362 -0.0000056105 0.000113 0.000852 0.000602 0.000023 11 -282.86070303 0.0000005835 0.000321 0.000739 0.000491 0.000017 12 -282.86070380 -0.0000007648 0.000036 0.000091 0.000123 0.000006 13 -282.86070378 0.0000000179 0.000050 0.000054 0.000075 0.000003 14 -282.86070382 -0.0000000367 0.000004 0.000004 0.000010 0.000001 15 -282.86070382 0.0000000002 0.000004 0.000003 0.000005 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 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) ... 41242 ( 0.0 sec) # of grid points (after weights+screening) ... 39481 ( 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 ... 39481 Total number of batches ... 621 Average number of points per batch ... 63 Average number of grid points per atom ... 4935 Average number of shells per batch ... 25.54 (70.95%) Average number of basis functions per batch ... 55.99 (73.67%) Average number of large shells per batch ... 21.00 (82.20%) Average number of large basis fcns per batch ... 46.04 (82.22%) Maximum spatial batch extension ... 17.71, 17.76, 21.55 au Average spatial batch extension ... 2.73, 2.79, 3.14 au Final grid set up in 0.4 sec Final integration ... done ( 0.2 sec) Change in XC energy ... -0.000390331 Integrated number of electrons ... 38.000016397 Previous integrated no of electrons ... 37.997091717 Total Energy : -282.86109415 Eh -7697.04168 eV Last Energy change ... -2.6841e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8225e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** **** ENERGY FILE WAS UPDATED (optfreq.en.tmp) **** **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** Total SCF time: 0 days 0 hours 0 min 8 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -282.861094146577 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 8 Basis set dimensions ... 76 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.082866785 0.005671056 -0.004862311 2 C : 0.114668483 0.025236281 0.008455445 3 N : -0.095926013 -0.142573346 -0.013502819 4 O : 0.131627996 0.001410776 0.008243131 5 O : -0.057429223 0.116383485 0.002613933 6 H : -0.005120224 -0.006921416 -0.000683125 7 H : -0.002557765 -0.001100425 -0.000216756 8 H : -0.002396469 0.001893589 -0.000047498 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the cartesian gradient ... 0.2912539627 RMS gradient ... 0.0594519662 MAX gradient ... 0.1425733462 ------- TIMINGS ------- Total SCF gradient time ... 3.004 sec One electron gradient .... 0.017 sec ( 0.6%) Prescreening matrices .... 0.037 sec ( 1.2%) Two electron gradient .... 1.632 sec ( 54.3%) XC gradient .... 1.226 sec ( 40.8%) ------------------------------------------------------------------------------ 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 .... 8 Number of internal coordinates .... 24 Current Energy .... -282.861094147 Eh Current gradient norm .... 0.291253963 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 .... 0.769004970 Lowest eigenvalues of augmented Hessian: -0.172906835 0.009867583 0.009867584 0.023782418 0.037702627 Length of the computed step .... 0.831259646 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.172907 iter: 1 x= -0.281440 g= 5.537395 f(x)= 0.600993 iter: 2 x= -0.412637 g= 1.873163 f(x)= 0.245754 iter: 3 x= -0.535170 g= 0.734487 f(x)= 0.089998 iter: 4 x= -0.602255 g= 0.375882 f(x)= 0.025216 iter: 5 x= -0.615376 g= 0.275198 f(x)= 0.003611 iter: 6 x= -0.615768 g= 0.259856 f(x)= 0.000102 iter: 7 x= -0.615769 g= 0.259416 f(x)= 0.000000 iter: 8 x= -0.615769 g= 0.259415 f(x)= 0.000000 iter: 9 x= -0.615769 g= 0.259415 f(x)= 0.000000 The output lambda is .... -0.615769 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0612372436 Transforming coordinates: Iter 0: RMS(Cart)= 0.0594504856 RMS(Int)= 0.0611470492 Iter 1: RMS(Cart)= 0.0008712914 RMS(Int)= 0.0005499296 Iter 2: RMS(Cart)= 0.0000568105 RMS(Int)= 0.0000374128 Iter 3: RMS(Cart)= 0.0000033047 RMS(Int)= 0.0000022614 Iter 4: RMS(Cart)= 0.0000001943 RMS(Int)= 0.0000001381 Iter 5: RMS(Cart)= 0.0000000116 RMS(Int)= 0.0000000085 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0671576031 0.0000050000 NO RMS gradient 0.0425870484 0.0001000000 NO MAX gradient 0.1317129692 0.0003000000 NO RMS step 0.0612372436 0.0020000000 NO MAX step 0.1924479417 0.0040000000 NO ........................................................ Max(Bonds) 0.1018 Max(Angles) 1.19 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4533 0.088162 -0.0613 1.3920 2. B(N 2,C 1) 1.3458 -0.032510 0.0229 1.3688 3. B(O 3,N 2) 1.4249 0.131713 -0.1018 1.3230 4. B(O 4,N 2) 1.4305 0.129762 -0.1012 1.3293 5. B(H 5,C 1) 1.0861 0.003590 -0.0022 1.0839 6. B(H 6,C 0) 1.0874 0.002303 -0.0014 1.0860 7. B(H 7,C 0) 1.0865 0.002782 -0.0015 1.0850 8. A(C 1,C 0,H 7) 119.72 0.000642 0.02 119.74 9. A(C 1,C 0,H 6) 119.87 0.001302 -0.09 119.78 10. A(H 6,C 0,H 7) 120.42 -0.001943 0.07 120.49 11. A(N 2,C 1,H 5) 120.28 0.013510 -1.19 119.10 12. A(C 0,C 1,H 5) 121.21 -0.002609 0.26 121.47 13. A(C 0,C 1,N 2) 118.50 -0.010901 0.93 119.43 14. A(C 1,N 2,O 4) 121.44 0.000095 -0.07 121.37 15. A(O 3,N 2,O 4) 120.04 -0.009314 0.78 120.82 16. A(C 1,N 2,O 3) 118.53 0.009220 -0.72 117.81 17. D(H 5,C 1,C 0,H 7) -180.00 -0.000000 0.00 -180.00 18. D(H 5,C 1,C 0,H 6) -0.00 0.000006 -0.00 -0.00 19. D(N 2,C 1,C 0,H 7) 0.00 -0.000001 0.00 0.00 20. D(N 2,C 1,C 0,H 6) 180.00 0.000005 -0.00 180.00 21. D(O 3,N 2,C 1,H 5) -0.00 0.000010 -0.00 -0.00 22. D(O 4,N 2,C 1,C 0) -0.00 0.000005 -0.00 -0.00 23. D(O 3,N 2,C 1,C 0) 180.00 0.000011 -0.00 180.00 24. D(O 4,N 2,C 1,H 5) 180.00 0.000004 -0.00 180.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.155195 -0.429541 -0.094472 C 0.233357 -0.479824 -0.010954 N 0.943457 0.685540 0.094899 O 2.261472 0.600381 0.172240 O 0.334702 1.866982 0.119728 H 0.767481 -1.422815 -0.027790 H -1.724174 -1.350767 -0.178641 H -1.661096 0.530047 -0.075006 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.183002 -0.811714 -0.178527 1 C 6.0000 0 12.011 0.440982 -0.906735 -0.020700 2 N 7.0000 0 14.007 1.782875 1.295482 0.179333 3 O 8.0000 0 15.999 4.273563 1.134555 0.325487 4 O 8.0000 0 15.999 0.632494 3.528085 0.226253 5 H 1.0000 0 1.008 1.450329 -2.688730 -0.052515 6 H 1.0000 0 1.008 -3.258217 -2.552580 -0.337583 7 H 1.0000 0 1.008 -3.139017 1.001643 -0.141742 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.391970233494 0.00000000 0.00000000 N 2 1 0 1.368765025168 119.43256207 0.00000000 O 3 2 1 1.323026258613 117.81009326 179.99755543 O 3 2 1 1.329287353820 121.37026197 0.00000000 H 2 1 3 1.083883559287 121.47139876 179.99984432 H 1 2 3 1.086038884281 119.77697901 179.99895918 H 1 2 3 1.084953010245 119.73684042 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.630442527875 0.00000000 0.00000000 N 2 1 0 2.586591039258 119.43256207 0.00000000 O 3 2 1 2.500157296765 117.81009326 179.99755543 O 3 2 1 2.511989052005 121.37026197 0.00000000 H 2 1 3 2.048243088112 121.47139876 179.99984432 H 1 2 3 2.052316062081 119.77697901 179.99895918 H 1 2 3 2.050264057536 119.73684042 0.00000000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.636e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.001 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) ... 10828 ( 0.0 sec) # of grid points (after weights+screening) ... 10434 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 10434 Total number of batches ... 168 Average number of points per batch ... 62 Average number of grid points per atom ... 1304 Average number of shells per batch ... 28.30 (78.60%) Average number of basis functions per batch ... 62.00 (81.58%) Average number of large shells per batch ... 23.77 (84.00%) Average number of large basis fcns per batch ... 52.50 (84.68%) Maximum spatial batch extension ... 19.10, 20.10, 25.76 au Average spatial batch extension ... 3.97, 4.06, 5.04 au Time for grid setup = 0.081 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -282.9012401116 0.000000000000 0.01288811 0.00065140 0.0394400 0.7000 1 -282.9048094089 -0.003569297249 0.01192774 0.00060062 0.0290212 0.7000 ***Turning on DIIS*** 2 -282.9075381633 -0.002728754441 0.03014431 0.00158448 0.0206466 0.0000 3 -282.9143089306 -0.006770767294 0.00422025 0.00027653 0.0035539 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -282.91441785 -0.0001089180 0.001194 0.001194 0.002178 0.000113 *** Restarting incremental Fock matrix formation *** 5 -282.91444706 -0.0000292124 0.000761 0.002436 0.001473 0.000088 6 -282.91445054 -0.0000034836 0.000609 0.001829 0.001037 0.000065 7 -282.91445179 -0.0000012413 0.000430 0.001085 0.001174 0.000048 8 -282.91445227 -0.0000004868 0.000548 0.001066 0.000923 0.000046 9 -282.91445272 -0.0000004427 0.000401 0.000860 0.000534 0.000033 10 -282.91445415 -0.0000014335 0.000094 0.000272 0.000347 0.000012 11 -282.91445411 0.0000000371 0.000133 0.000387 0.000243 0.000009 12 -282.91445428 -0.0000001651 0.000037 0.000116 0.000073 0.000004 13 -282.91445428 0.0000000009 0.000030 0.000025 0.000046 0.000002 14 -282.91445429 -0.0000000137 0.000004 0.000008 0.000009 0.000000 15 -282.91445429 -0.0000000001 0.000003 0.000001 0.000003 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 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) ... 41242 ( 0.0 sec) # of grid points (after weights+screening) ... 39428 ( 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 ... 39428 Total number of batches ... 619 Average number of points per batch ... 63 Average number of grid points per atom ... 4928 Average number of shells per batch ... 25.85 (71.79%) Average number of basis functions per batch ... 56.63 (74.51%) Average number of large shells per batch ... 21.36 (82.66%) Average number of large basis fcns per batch ... 46.99 (82.98%) Maximum spatial batch extension ... 17.40, 19.37, 21.48 au Average spatial batch extension ... 2.75, 2.80, 3.18 au Final grid set up in 0.4 sec Final integration ... done ( 0.3 sec) Change in XC energy ... -0.000329238 Integrated number of electrons ... 38.000017657 Previous integrated no of electrons ... 37.997803846 Total Energy : -282.91478353 Eh -7698.50264 eV Last Energy change ... -8.1513e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.6431e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** **** ENERGY FILE WAS UPDATED (optfreq.en.tmp) **** **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** Total SCF time: 0 days 0 hours 0 min 10 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -282.914783527990 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 8 Basis set dimensions ... 76 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.050746836 0.002606230 -0.003030971 2 C : 0.082878140 0.029243511 0.006699031 3 N : -0.075977941 -0.110675187 -0.010572130 4 O : 0.085599259 0.002346559 0.005436206 5 O : -0.034615035 0.082291794 0.002214229 6 H : -0.006683736 -0.006076292 -0.000735218 7 H : -0.000668356 -0.001124356 -0.000099553 8 H : 0.000214505 0.001387740 0.000088407 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the cartesian gradient ... 0.2095629983 RMS gradient ... 0.0427768679 MAX gradient ... 0.1106751868 ------- TIMINGS ------- Total SCF gradient time ... 2.510 sec One electron gradient .... 0.022 sec ( 0.9%) Prescreening matrices .... 0.042 sec ( 1.7%) Two electron gradient .... 1.519 sec ( 60.5%) XC gradient .... 0.832 sec ( 33.1%) ------------------------------------------------------------------------------ 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 .... 8 Number of internal coordinates .... 24 Current Energy .... -282.914783528 Eh Current gradient norm .... 0.209562998 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 .... 0.898871680 Lowest eigenvalues of augmented Hessian: -0.068091685 0.009867583 0.009867585 0.023782418 0.037702627 Length of the computed step .... 0.487513345 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.068092 iter: 1 x= -0.156717 g= 1.666227 f(x)= 0.147669 iter: 2 x= -0.222233 g= 0.739130 f(x)= 0.048425 iter: 3 x= -0.244838 g= 0.455367 f(x)= 0.010293 iter: 4 x= -0.246733 g= 0.391782 f(x)= 0.000743 iter: 5 x= -0.246745 g= 0.387003 f(x)= 0.000005 iter: 6 x= -0.246745 g= 0.386973 f(x)= 0.000000 iter: 7 x= -0.246745 g= 0.386973 f(x)= -0.000000 The output lambda is .... -0.246745 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0612372436 Transforming coordinates: Iter 0: RMS(Cart)= 0.0535243575 RMS(Int)= 1.2840022061 Iter 1: RMS(Cart)= 0.0010569694 RMS(Int)= 0.0009069510 Iter 2: RMS(Cart)= 0.0000778577 RMS(Int)= 0.0000670437 Iter 3: RMS(Cart)= 0.0000045757 RMS(Int)= 0.0000041243 Iter 4: RMS(Cart)= 0.0000002952 RMS(Int)= 0.0000002629 Iter 5: RMS(Cart)= 0.0000000211 RMS(Int)= 0.0000000180 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0536893814 0.0000050000 NO RMS gradient 0.0286062751 0.0001000000 NO MAX gradient 0.0890337843 0.0003000000 NO RMS step 0.0612372436 0.0020000000 NO MAX step 0.1965081786 0.0040000000 NO ........................................................ Max(Bonds) 0.1040 Max(Angles) 1.95 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3920 0.051360 -0.0528 1.3392 2. B(N 2,C 1) 1.3688 -0.035359 0.0372 1.4060 3. B(O 3,N 2) 1.3230 0.085441 -0.0961 1.2269 4. B(O 4,N 2) 1.3293 0.089034 -0.1040 1.2253 5. B(H 5,C 1) 1.0839 0.002004 -0.0019 1.0819 6. B(H 6,C 0) 1.0860 0.001312 -0.0013 1.0847 7. B(H 7,C 0) 1.0850 0.001128 -0.0008 1.0842 8. A(C 1,C 0,H 7) 119.74 -0.001130 0.27 120.01 9. A(C 1,C 0,H 6) 119.78 0.000540 -0.03 119.74 10. A(H 6,C 0,H 7) 120.49 0.000590 -0.24 120.25 11. A(N 2,C 1,H 5) 119.10 0.013510 -1.95 117.15 12. A(C 0,C 1,H 5) 121.47 -0.004590 0.78 122.25 13. A(C 0,C 1,N 2) 119.43 -0.008920 1.17 120.60 14. A(C 1,N 2,O 4) 121.37 0.005063 -0.94 120.43 15. A(O 3,N 2,O 4) 120.82 -0.012376 1.92 122.74 16. A(C 1,N 2,O 3) 117.81 0.007313 -0.98 116.83 17. D(H 5,C 1,C 0,H 7) -180.00 -0.000002 0.00 -180.00 18. D(H 5,C 1,C 0,H 6) -0.00 0.000005 -0.00 -0.00 19. D(N 2,C 1,C 0,H 7) 0.00 -0.000004 0.00 0.00 20. D(N 2,C 1,C 0,H 6) 180.00 0.000003 -0.00 180.00 21. D(O 3,N 2,C 1,H 5) -0.00 0.000008 -0.00 -0.00 22. D(O 4,N 2,C 1,C 0) -0.00 0.000001 0.00 -0.00 23. D(O 3,N 2,C 1,C 0) 180.00 0.000010 -0.00 180.00 24. D(O 4,N 2,C 1,H 5) 180.00 -0.000002 0.00 180.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.131314 -0.428169 -0.092908 C 0.204845 -0.468693 -0.012140 N 0.951608 0.717538 0.097088 O 2.170875 0.599910 0.166598 O 0.388441 1.805512 0.119814 H 0.756173 -1.399495 -0.027258 H -1.693654 -1.351972 -0.176804 H -1.646970 0.525372 -0.074386 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.137873 -0.809123 -0.175571 1 C 6.0000 0 12.011 0.387101 -0.885701 -0.022941 2 N 7.0000 0 14.007 1.798278 1.355951 0.183470 3 O 8.0000 0 15.999 4.102359 1.133665 0.314825 4 O 8.0000 0 15.999 0.734047 3.411923 0.226415 5 H 1.0000 0 1.008 1.428959 -2.644663 -0.051511 6 H 1.0000 0 1.008 -3.200542 -2.554856 -0.334111 7 H 1.0000 0 1.008 -3.112323 0.992810 -0.140570 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.339211262898 0.00000000 0.00000000 N 2 1 0 1.405962129553 120.60287393 0.00000000 O 3 2 1 1.226898902810 116.83010609 179.99566187 O 3 2 1 1.225299704358 120.42938467 0.00000000 H 2 1 3 1.081934988777 122.24926511 179.99915970 H 1 2 3 1.084746814898 119.74364347 179.99848278 H 1 2 3 1.084198610367 120.00722571 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.530742522339 0.00000000 0.00000000 N 2 1 0 2.656883379520 120.60287393 0.00000000 O 3 2 1 2.318502920319 116.83010609 179.99566187 O 3 2 1 2.315480873212 120.42938467 0.00000000 H 2 1 3 2.044560823495 122.24926511 179.99915970 H 1 2 3 2.049874404800 119.74364347 179.99848278 H 1 2 3 2.048838448371 120.00722571 0.00000000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.943e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.001 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) ... 10828 ( 0.0 sec) # of grid points (after weights+screening) ... 10433 ( 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 ... 10433 Total number of batches ... 168 Average number of points per batch ... 62 Average number of grid points per atom ... 1304 Average number of shells per batch ... 28.47 (79.09%) Average number of basis functions per batch ... 62.51 (82.25%) Average number of large shells per batch ... 24.18 (84.91%) Average number of large basis fcns per batch ... 53.46 (85.52%) Maximum spatial batch extension ... 19.08, 20.03, 23.68 au Average spatial batch extension ... 3.92, 3.97, 5.10 au Time for grid setup = 0.060 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -282.9211632474 0.000000000000 0.01412419 0.00081392 0.0428599 0.7000 1 -282.9256944210 -0.004531173679 0.01323210 0.00074406 0.0313051 0.7000 ***Turning on DIIS*** 2 -282.9291038195 -0.003409398459 0.03390124 0.00194424 0.0221206 0.0000 3 -282.9374722817 -0.008368462176 0.00400691 0.00029387 0.0033891 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -282.93757932 -0.0001070336 0.001008 0.001008 0.001960 0.000116 *** Restarting incremental Fock matrix formation *** 5 -282.93760411 -0.0000247988 0.000702 0.002085 0.001371 0.000077 6 -282.93760563 -0.0000015156 0.000549 0.001039 0.000806 0.000047 7 -282.93760834 -0.0000027087 0.000252 0.000742 0.000685 0.000032 8 -282.93760822 0.0000001178 0.000300 0.000514 0.000466 0.000021 9 -282.93760878 -0.0000005581 0.000134 0.000508 0.000258 0.000016 10 -282.93760892 -0.0000001454 0.000060 0.000091 0.000115 0.000006 11 -282.93760898 -0.0000000602 0.000023 0.000102 0.000052 0.000003 12 -282.93760899 -0.0000000080 0.000016 0.000054 0.000029 0.000002 13 -282.93760899 -0.0000000018 0.000007 0.000010 0.000014 0.000001 14 -282.93760899 -0.0000000004 0.000005 0.000009 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 41242 ( 0.0 sec) # of grid points (after weights+screening) ... 39389 ( 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 ... 0.1 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 39389 Total number of batches ... 620 Average number of points per batch ... 63 Average number of grid points per atom ... 4924 Average number of shells per batch ... 25.98 (72.16%) Average number of basis functions per batch ... 56.92 (74.90%) Average number of large shells per batch ... 21.63 (83.28%) Average number of large basis fcns per batch ... 47.58 (83.58%) Maximum spatial batch extension ... 17.37, 19.23, 21.67 au Average spatial batch extension ... 2.73, 2.78, 3.11 au Final grid set up in 0.3 sec Final integration ... done ( 0.2 sec) Change in XC energy ... -0.000138310 Integrated number of electrons ... 38.000016480 Previous integrated no of electrons ... 37.998450009 Total Energy : -282.93774731 Eh -7699.12752 eV Last Energy change ... -4.1882e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.7056e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** **** ENERGY FILE WAS UPDATED (optfreq.en.tmp) **** **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** Total SCF time: 0 days 0 hours 0 min 8 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -282.937747305275 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 8 Basis set dimensions ... 76 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.009350790 -0.000821154 -0.000644312 2 C : 0.035469979 0.027771281 0.003684028 3 N : -0.022620347 -0.025100617 -0.002721475 4 O : -0.014336210 0.010169401 -0.000355278 5 O : 0.014878510 -0.007712617 0.000509479 6 H : -0.007014413 -0.004236592 -0.000658629 7 H : 0.001063145 -0.000853167 0.000025036 8 H : 0.001910126 0.000783464 0.000161152 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Norm of the cartesian gradient ... 0.0628052971 RMS gradient ... 0.0128200776 MAX gradient ... 0.0354699790 ------- TIMINGS ------- Total SCF gradient time ... 2.452 sec One electron gradient .... 0.018 sec ( 0.7%) Prescreening matrices .... 0.040 sec ( 1.6%) Two electron gradient .... 1.538 sec ( 62.7%) XC gradient .... 0.766 sec ( 31.2%) ------------------------------------------------------------------------------ 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 .... 8 Number of internal coordinates .... 24 Current Energy .... -282.937747305 Eh Current gradient norm .... 0.062805297 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 .... 0.995885430 Lowest eigenvalues of augmented Hessian: -0.003601670 0.009867583 0.009867589 0.023782419 0.037702628 Length of the computed step .... 0.090995659 The final length of the internal step .... 0.090995659 Converting the step to cartesian space: Initial RMS(Int)= 0.0185744111 Transforming coordinates: Iter 0: RMS(Cart)= 0.0166432062 RMS(Int)= 0.0185737223 Iter 1: RMS(Cart)= 0.0002506825 RMS(Int)= 0.0002491201 Iter 2: RMS(Cart)= 0.0000055869 RMS(Int)= 0.0000045856 Iter 3: RMS(Cart)= 0.0000001820 RMS(Int)= 0.0000001768 Iter 4: RMS(Cart)= 0.0000000044 RMS(Int)= 0.0000000041 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0229637773 0.0000050000 NO RMS gradient 0.0089294052 0.0001000000 NO MAX gradient 0.0310291806 0.0003000000 NO RMS step 0.0185744111 0.0020000000 NO MAX step 0.0477620052 0.0040000000 NO ........................................................ Max(Bonds) 0.0253 Max(Angles) 2.38 Max(Dihed) 0.02 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3392 0.006362 -0.0193 1.3199 2. B(N 2,C 1) 1.4060 -0.031029 0.0253 1.4312 3. B(O 3,N 2) 1.2269 -0.015243 0.0094 1.2363 4. B(O 4,N 2) 1.2253 -0.013676 0.0073 1.2326 5. B(H 5,C 1) 1.0819 0.000080 -0.0007 1.0813 6. B(H 6,C 0) 1.0847 0.000174 -0.0006 1.0841 7. B(H 7,C 0) 1.0842 -0.000218 -0.0002 1.0840 8. A(C 1,C 0,H 7) 120.01 -0.001885 0.30 120.31 9. A(C 1,C 0,H 6) 119.74 -0.000446 0.07 119.81 10. A(H 6,C 0,H 7) 120.25 0.002331 -0.37 119.88 11. A(N 2,C 1,H 5) 117.15 0.010760 -1.80 115.35 12. A(C 0,C 1,H 5) 122.25 -0.006043 1.05 123.30 13. A(C 0,C 1,N 2) 120.60 -0.004717 0.75 121.35 14. A(C 1,N 2,O 4) 120.43 0.008195 -1.28 119.15 15. A(O 3,N 2,O 4) 122.74 -0.014256 2.38 125.12 16. A(C 1,N 2,O 3) 116.83 0.006062 -1.10 115.73 17. D(H 5,C 1,C 0,H 7) -180.00 -0.000002 0.01 -179.99 18. D(H 5,C 1,C 0,H 6) -0.00 0.000006 -0.02 -0.03 19. D(N 2,C 1,C 0,H 7) 0.00 -0.000006 0.02 0.02 20. D(N 2,C 1,C 0,H 6) 180.00 0.000003 -0.02 179.98 21. D(O 3,N 2,C 1,H 5) -0.00 0.000005 -0.01 -0.01 22. D(O 4,N 2,C 1,C 0) -0.00 -0.000002 0.00 0.00 23. D(O 3,N 2,C 1,C 0) 180.00 0.000009 -0.01 179.98 24. D(O 4,N 2,C 1,H 5) -180.00 -0.000005 0.01 -179.99 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.129452 -0.431849 -0.092822 C 0.187542 -0.468422 -0.013211 N 0.960485 0.730982 0.098267 O 2.185153 0.575986 0.166233 O 0.381086 1.818693 0.120100 H 0.757751 -1.387012 -0.026498 H -1.690176 -1.355901 -0.176852 H -1.652386 0.517526 -0.075214 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.134356 -0.816076 -0.175408 1 C 6.0000 0 12.011 0.354403 -0.885189 -0.024965 2 N 7.0000 0 14.007 1.815053 1.381356 0.185697 3 O 8.0000 0 15.999 4.129341 1.088455 0.314134 4 O 8.0000 0 15.999 0.720149 3.436831 0.226957 5 H 1.0000 0 1.008 1.431942 -2.621073 -0.050073 6 H 1.0000 0 1.008 -3.193969 -2.562281 -0.334202 7 H 1.0000 0 1.008 -3.122556 0.977983 -0.142133 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.319905025439 0.00000000 0.00000000 N 2 1 0 1.431236694135 121.35499526 0.00000000 O 3 2 1 1.236307062724 115.73360854 179.98189397 O 3 2 1 1.232596472014 119.14587643 0.00000000 H 2 1 3 1.081259850441 123.29791361 179.99198814 H 1 2 3 1.084132555637 119.81005900 179.98190995 H 1 2 3 1.084012399191 120.30672631 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.494259020867 0.00000000 0.00000000 N 2 1 0 2.704645384734 121.35499526 0.00000000 O 3 2 1 2.336281765982 115.73360854 179.98189397 O 3 2 1 2.329269765743 119.14587643 0.00000000 H 2 1 3 2.043284996938 123.29791361 179.99198814 H 1 2 3 2.048713623022 119.81005900 179.98190995 H 1 2 3 2.048486560247 120.30672631 0.00000000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.877e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.001 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) ... 10828 ( 0.0 sec) # of grid points (after weights+screening) ... 10441 ( 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 ... 10441 Total number of batches ... 168 Average number of points per batch ... 62 Average number of grid points per atom ... 1305 Average number of shells per batch ... 28.44 (79.01%) Average number of basis functions per batch ... 62.37 (82.07%) Average number of large shells per batch ... 24.07 (84.61%) Average number of large basis fcns per batch ... 53.11 (85.14%) Maximum spatial batch extension ... 19.07, 20.05, 23.68 au Average spatial batch extension ... 3.91, 4.00, 4.99 au Time for grid setup = 0.057 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -282.9385956889 0.000000000000 0.00420010 0.00020595 0.0124689 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -282.93889662 -0.0003009312 0.001663 0.001663 0.013038 0.000621 *** Restarting incremental Fock matrix formation *** 2 -282.93963504 -0.0007384160 0.001535 0.003426 0.005305 0.000267 3 -282.93960076 0.0000342718 0.002837 0.002696 0.003804 0.000142 4 -282.93967750 -0.0000767350 0.000309 0.000687 0.001030 0.000058 5 -282.93967604 0.0000014626 0.000400 0.000561 0.000845 0.000036 6 -282.93967884 -0.0000028082 0.000205 0.000719 0.000846 0.000029 7 -282.93967769 0.0000011598 0.000428 0.000481 0.000624 0.000022 8 -282.93967906 -0.0000013787 0.000017 0.000073 0.000067 0.000003 9 -282.93967906 0.0000000075 0.000029 0.000045 0.000044 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 41242 ( 0.0 sec) # of grid points (after weights+screening) ... 39411 ( 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 ... 39411 Total number of batches ... 620 Average number of points per batch ... 63 Average number of grid points per atom ... 4926 Average number of shells per batch ... 25.96 (72.11%) Average number of basis functions per batch ... 56.92 (74.90%) Average number of large shells per batch ... 21.59 (83.17%) Average number of large basis fcns per batch ... 47.50 (83.45%) Maximum spatial batch extension ... 17.86, 16.56, 21.71 au Average spatial batch extension ... 2.74, 2.77, 3.14 au Final grid set up in 0.3 sec Final integration ... done ( 0.2 sec) Change in XC energy ... -0.000133882 Integrated number of electrons ... 38.000019788 Previous integrated no of electrons ... 37.998474170 Total Energy : -282.93981295 Eh -7699.18373 eV Last Energy change ... -1.1059e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2915e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** **** ENERGY FILE WAS UPDATED (optfreq.en.tmp) **** **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** Total SCF time: 0 days 0 hours 0 min 5 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -282.939812949464 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 8 Basis set dimensions ... 76 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.010813472 -0.002631071 0.000554705 2 C : 0.003615553 0.017063636 0.001134959 3 N : -0.014386897 -0.012974705 -0.001611837 4 O : 0.002976334 -0.000494809 0.000171435 5 O : -0.000555803 0.001864609 0.000077472 6 H : -0.005895537 -0.002855777 -0.000514233 7 H : 0.001408529 -0.000361224 0.000056744 8 H : 0.002024347 0.000389341 0.000130756 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the cartesian gradient ... 0.0294974451 RMS gradient ... 0.0060211408 MAX gradient ... 0.0170636356 ------- TIMINGS ------- Total SCF gradient time ... 2.511 sec One electron gradient .... 0.018 sec ( 0.7%) Prescreening matrices .... 0.039 sec ( 1.5%) Two electron gradient .... 1.602 sec ( 63.8%) XC gradient .... 0.764 sec ( 30.4%) ------------------------------------------------------------------------------ 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 .... 8 Number of internal coordinates .... 24 Current Energy .... -282.939812949 Eh Current gradient norm .... 0.029497445 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 .... 0.997340960 Lowest eigenvalues of augmented Hessian: -0.001538458 0.009867583 0.009867710 0.023782413 0.037702613 Length of the computed step .... 0.073070975 The final length of the internal step .... 0.073070975 Converting the step to cartesian space: Initial RMS(Int)= 0.0149155504 Transforming coordinates: Iter 0: RMS(Cart)= 0.0201480653 RMS(Int)= 2.2212167054 Iter 1: RMS(Cart)= 0.0002045109 RMS(Int)= 0.0001982712 Iter 2: RMS(Cart)= 0.0000046833 RMS(Int)= 0.0000036849 Iter 3: RMS(Cart)= 0.0000001264 RMS(Int)= 0.0000001402 Iter 4: RMS(Cart)= 0.0000000036 RMS(Int)= 0.0000000028 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0020656442 0.0000050000 NO RMS gradient 0.0049450515 0.0001000000 NO MAX gradient 0.0162940558 0.0003000000 NO RMS step 0.0149155504 0.0020000000 NO MAX step 0.0447658096 0.0040000000 NO ........................................................ Max(Bonds) 0.0237 Max(Angles) 2.12 Max(Dihed) 0.06 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3199 -0.014331 0.0101 1.3300 2. B(N 2,C 1) 1.4312 -0.016294 0.0237 1.4549 3. B(O 3,N 2) 1.2363 0.003020 -0.0046 1.2317 4. B(O 4,N 2) 1.2326 0.001908 -0.0023 1.2303 5. B(H 5,C 1) 1.0813 -0.000677 0.0004 1.0817 6. B(H 6,C 0) 1.0841 -0.000425 0.0001 1.0843 7. B(H 7,C 0) 1.0840 -0.000633 0.0005 1.0845 8. A(C 1,C 0,H 7) 120.31 -0.001735 0.43 120.74 9. A(C 1,C 0,H 6) 119.81 -0.000558 0.14 119.95 10. A(H 6,C 0,H 7) 119.88 0.002293 -0.57 119.31 11. A(N 2,C 1,H 5) 115.35 0.007460 -2.12 113.22 12. A(C 0,C 1,H 5) 123.30 -0.005896 1.60 124.90 13. A(C 0,C 1,N 2) 121.35 -0.001564 0.52 121.88 14. A(C 1,N 2,O 4) 119.15 0.000695 -0.60 118.55 15. A(O 3,N 2,O 4) 125.12 -0.000211 1.01 126.13 16. A(C 1,N 2,O 3) 115.73 -0.000484 -0.42 115.32 17. D(H 5,C 1,C 0,H 7) -179.99 0.000012 -0.06 -180.05 18. D(H 5,C 1,C 0,H 6) -0.03 -0.000008 0.04 0.02 19. D(N 2,C 1,C 0,H 7) 0.02 0.000010 -0.06 -0.03 20. D(N 2,C 1,C 0,H 6) 179.98 -0.000010 0.05 180.03 21. D(O 3,N 2,C 1,H 5) -0.01 -0.000010 0.01 0.00 22. D(O 4,N 2,C 1,C 0) 0.00 0.000015 -0.03 -0.02 23. D(O 3,N 2,C 1,C 0) 179.98 -0.000009 0.01 179.99 24. D(O 4,N 2,C 1,H 5) -179.99 0.000013 -0.02 -180.01 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.145121 -0.436931 -0.094520 C 0.181974 -0.471915 -0.013909 N 0.977086 0.741193 0.099989 O 2.194826 0.568504 0.166675 O 0.395853 1.825369 0.121034 H 0.779042 -1.373789 -0.024506 H -1.706917 -1.360556 -0.177996 H -1.676739 0.508128 -0.076764 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.163966 -0.825681 -0.178616 1 C 6.0000 0 12.011 0.343880 -0.891790 -0.026284 2 N 7.0000 0 14.007 1.846426 1.400653 0.188952 3 O 8.0000 0 15.999 4.147620 1.074316 0.314971 4 O 8.0000 0 15.999 0.748054 3.449447 0.228721 5 H 1.0000 0 1.008 1.472175 -2.596085 -0.046310 6 H 1.0000 0 1.008 -3.225606 -2.571078 -0.336365 7 H 1.0000 0 1.008 -3.168577 0.960224 -0.145063 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.330001285848 0.00000000 0.00000000 N 2 1 0 1.454925740308 121.87824860 0.00000000 O 3 2 1 1.231729835319 115.31720594 179.99018056 O 3 2 1 1.230329594161 118.54886138 359.97527401 H 2 1 3 1.081655951313 124.89860491 179.98452277 H 1 2 3 1.084281138793 119.95076410 180.03242823 H 1 2 3 1.084467835507 120.73507448 359.96602479 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.513338188015 0.00000000 0.00000000 N 2 1 0 2.749411194374 121.87824860 0.00000000 O 3 2 1 2.327632059733 115.31720594 179.99018056 O 3 2 1 2.324985987423 118.54886138 359.97527401 H 2 1 3 2.044033519108 124.89860491 179.98452277 H 1 2 3 2.048994404496 119.95076410 180.03242823 H 1 2 3 2.049347210155 120.73507448 359.96602479 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.947e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.001 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) ... 10828 ( 0.0 sec) # of grid points (after weights+screening) ... 10444 ( 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 ... 10444 Total number of batches ... 168 Average number of points per batch ... 62 Average number of grid points per atom ... 1306 Average number of shells per batch ... 28.36 (78.78%) Average number of basis functions per batch ... 62.25 (81.91%) Average number of large shells per batch ... 24.13 (85.08%) Average number of large basis fcns per batch ... 53.30 (85.62%) Maximum spatial batch extension ... 19.05, 20.09, 32.03 au Average spatial batch extension ... 3.94, 4.00, 5.15 au Time for grid setup = 0.057 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -282.94008840 -282.9400884025 0.003220 0.003220 0.007888 0.000533 *** Restarting incremental Fock matrix formation *** 1 -282.94050586 -0.0004174596 0.001670 0.005025 0.006862 0.000326 2 -282.94045717 0.0000486905 0.003454 0.004501 0.006346 0.000204 3 -282.94056280 -0.0001056285 0.001149 0.003631 0.004647 0.000164 4 -282.94053176 0.0000310363 0.001834 0.002080 0.003301 0.000110 5 -282.94057135 -0.0000395863 0.000174 0.000659 0.000572 0.000035 6 -282.94057077 0.0000005772 0.000270 0.000404 0.000365 0.000021 7 -282.94057198 -0.0000012042 0.000019 0.000068 0.000093 0.000003 8 -282.94057197 0.0000000081 0.000031 0.000044 0.000061 0.000002 9 -282.94057198 -0.0000000135 0.000003 0.000003 0.000007 0.000000 10 -282.94057198 -0.0000000001 0.000003 0.000002 0.000004 0.000000 **** Energy 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) ... 41242 ( 0.0 sec) # of grid points (after weights+screening) ... 39430 ( 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 ... 0.1 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 39430 Total number of batches ... 620 Average number of points per batch ... 63 Average number of grid points per atom ... 4929 Average number of shells per batch ... 25.92 (72.00%) Average number of basis functions per batch ... 56.82 (74.76%) Average number of large shells per batch ... 21.44 (82.73%) Average number of large basis fcns per batch ... 47.11 (82.92%) Maximum spatial batch extension ... 18.07, 16.55, 21.65 au Average spatial batch extension ... 2.78, 2.76, 3.14 au Final grid set up in 0.3 sec Final integration ... done ( 0.2 sec) Change in XC energy ... -0.000122007 Integrated number of electrons ... 38.000015121 Previous integrated no of electrons ... 37.998526358 Total Energy : -282.94069399 Eh -7699.20770 eV Last Energy change ... -5.8549e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2420e-07 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** **** ENERGY FILE WAS UPDATED (optfreq.en.tmp) **** **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** Total SCF time: 0 days 0 hours 0 min 6 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -282.940693989251 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 8 Basis set dimensions ... 76 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002824198 -0.002719853 -0.000422440 2 C : 0.006641391 0.007210203 0.000786874 3 N : 0.000386310 -0.000377945 0.000075816 4 O : -0.000511925 -0.002482148 -0.000182487 5 O : -0.002305347 -0.000437059 -0.000191627 6 H : -0.002702642 -0.001327803 -0.000226206 7 H : 0.000602830 0.000094815 0.000077068 8 H : 0.000713581 0.000039790 0.000083002 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Norm of the cartesian gradient ... 0.0116007563 RMS gradient ... 0.0023679945 MAX gradient ... 0.0072102026 ------- TIMINGS ------- Total SCF gradient time ... 2.398 sec One electron gradient .... 0.018 sec ( 0.7%) Prescreening matrices .... 0.038 sec ( 1.6%) Two electron gradient .... 1.489 sec ( 62.1%) XC gradient .... 0.763 sec ( 31.8%) ------------------------------------------------------------------------------ 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 .... 8 Number of internal coordinates .... 24 Current Energy .... -282.940693989 Eh Current gradient norm .... 0.011600756 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 .... 0.999371553 Lowest eigenvalues of augmented Hessian: -0.000257237 0.009867580 0.009870198 0.023782481 0.037702569 Length of the computed step .... 0.035469415 The final length of the internal step .... 0.035469415 Converting the step to cartesian space: Initial RMS(Int)= 0.0072401640 Transforming coordinates: Iter 0: RMS(Cart)= 0.0069000375 RMS(Int)= 2.2204272339 Iter 1: RMS(Cart)= 0.0000532167 RMS(Int)= 0.0000536598 Iter 2: RMS(Cart)= 0.0000007126 RMS(Int)= 0.0000005728 Iter 3: RMS(Cart)= 0.0000000115 RMS(Int)= 0.0000000118 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0008810398 0.0000050000 NO RMS gradient 0.0016718565 0.0001000000 NO MAX gradient 0.0041139668 0.0003000000 NO RMS step 0.0072401640 0.0020000000 NO MAX step 0.0204846238 0.0040000000 NO ........................................................ Max(Bonds) 0.0099 Max(Angles) 1.17 Max(Dihed) 0.24 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3300 0.001454 -0.0024 1.3276 2. B(N 2,C 1) 1.4549 -0.004103 0.0099 1.4648 3. B(O 3,N 2) 1.2317 -0.000167 0.0000 1.2317 4. B(O 4,N 2) 1.2303 0.000699 -0.0015 1.2289 5. B(H 5,C 1) 1.0817 -0.000383 0.0007 1.0823 6. B(H 6,C 0) 1.0843 -0.000400 0.0007 1.0849 7. B(H 7,C 0) 1.0845 -0.000312 0.0006 1.0850 8. A(C 1,C 0,H 7) 120.74 -0.000569 0.22 120.95 9. A(C 1,C 0,H 6) 119.95 -0.000191 0.07 120.02 10. A(H 6,C 0,H 7) 119.31 0.000760 -0.29 119.02 11. A(N 2,C 1,H 5) 113.22 0.002013 -0.93 112.30 12. A(C 0,C 1,H 5) 124.90 -0.004114 1.17 126.07 13. A(C 0,C 1,N 2) 121.88 0.002101 -0.25 121.63 14. A(C 1,N 2,O 4) 118.55 -0.001511 0.11 118.66 15. A(O 3,N 2,O 4) 126.13 0.003710 -0.38 125.76 16. A(C 1,N 2,O 3) 115.32 -0.002199 0.27 115.59 17. D(H 5,C 1,C 0,H 7) 179.95 -0.000039 0.24 180.19 18. D(H 5,C 1,C 0,H 6) 0.02 0.000029 -0.21 -0.19 19. D(N 2,C 1,C 0,H 7) -0.03 -0.000032 0.22 0.19 20. D(N 2,C 1,C 0,H 6) -179.97 0.000037 -0.23 -180.19 21. D(O 3,N 2,C 1,H 5) 0.00 0.000028 -0.05 -0.05 22. D(O 4,N 2,C 1,C 0) -0.02 -0.000029 0.05 0.03 23. D(O 3,N 2,C 1,C 0) 179.99 0.000020 -0.03 179.96 24. D(O 4,N 2,C 1,H 5) 179.99 -0.000021 0.03 180.02 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.147541 -0.438282 -0.092781 C 0.177053 -0.479514 -0.013891 N 0.978289 0.741491 0.099700 O 2.196767 0.573924 0.166237 O 0.400296 1.825705 0.122132 H 0.788553 -1.372467 -0.023766 H -1.715137 -1.358840 -0.179379 H -1.678277 0.507987 -0.078249 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.168539 -0.828233 -0.175330 1 C 6.0000 0 12.011 0.334581 -0.906150 -0.026250 2 N 7.0000 0 14.007 1.848698 1.401215 0.188405 3 O 8.0000 0 15.999 4.151287 1.084558 0.314142 4 O 8.0000 0 15.999 0.756451 3.450082 0.230795 5 H 1.0000 0 1.008 1.490149 -2.593588 -0.044911 6 H 1.0000 0 1.008 -3.241139 -2.567835 -0.338976 7 H 1.0000 0 1.008 -3.171483 0.959957 -0.147869 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.327581717732 0.00000000 0.00000000 N 2 1 0 1.464832656671 121.63258315 0.00000000 O 3 2 1 1.231744178782 115.58711039 179.95780557 O 3 2 1 1.228860499788 118.65760157 0.02577807 H 2 1 3 1.082310417179 126.07228817 180.00605028 H 1 2 3 1.084938279093 120.02465851 179.80600180 H 1 2 3 1.085042038203 120.95248893 0.18490730 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.508765866914 0.00000000 0.00000000 N 2 1 0 2.768132553132 121.63258315 0.00000000 O 3 2 1 2.327659164949 115.58711039 179.95780557 O 3 2 1 2.322209801393 118.65760157 0.02577807 H 2 1 3 2.045270280359 126.07228817 180.00605028 H 1 2 3 2.050236219694 120.02465851 179.80600180 H 1 2 3 2.050432295996 120.95248893 0.18490730 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.944e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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) ... 10828 ( 0.0 sec) # of grid points (after weights+screening) ... 10446 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 10446 Total number of batches ... 168 Average number of points per batch ... 62 Average number of grid points per atom ... 1306 Average number of shells per batch ... 28.31 (78.63%) Average number of basis functions per batch ... 62.12 (81.73%) Average number of large shells per batch ... 24.05 (84.95%) Average number of large basis fcns per batch ... 53.10 (85.48%) Maximum spatial batch extension ... 19.05, 20.42, 23.68 au Average spatial batch extension ... 3.91, 4.01, 5.01 au Time for grid setup = 0.092 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -282.94066827 -282.9406682677 0.000958 0.000958 0.003142 0.000218 *** Restarting incremental Fock matrix formation *** 1 -282.94074479 -0.0000765193 0.000570 0.001714 0.001964 0.000118 2 -282.94074707 -0.0000022872 0.001041 0.001138 0.001281 0.000066 3 -282.94075366 -0.0000065868 0.000259 0.000774 0.000988 0.000045 4 -282.94075321 0.0000004477 0.000507 0.000737 0.000882 0.000030 5 -282.94075456 -0.0000013437 0.000154 0.000396 0.000441 0.000024 6 -282.94075482 -0.0000002654 0.000060 0.000179 0.000122 0.000008 7 -282.94075486 -0.0000000425 0.000026 0.000031 0.000053 0.000004 8 -282.94075487 -0.0000000072 0.000011 0.000025 0.000029 0.000002 9 -282.94075488 -0.0000000033 0.000007 0.000012 0.000020 0.000001 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 41242 ( 0.0 sec) # of grid points (after weights+screening) ... 39433 ( 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 ... 39433 Total number of batches ... 620 Average number of points per batch ... 63 Average number of grid points per atom ... 4929 Average number of shells per batch ... 25.91 (71.96%) Average number of basis functions per batch ... 56.79 (74.72%) Average number of large shells per batch ... 21.47 (82.88%) Average number of large basis fcns per batch ... 47.18 (83.09%) Maximum spatial batch extension ... 17.86, 16.54, 21.67 au Average spatial batch extension ... 2.78, 2.77, 3.14 au Final grid set up in 0.3 sec Final integration ... done ( 0.2 sec) Change in XC energy ... -0.000097693 Integrated number of electrons ... 38.000013793 Previous integrated no of electrons ... 37.998640352 Total Energy : -282.94085257 Eh -7699.21202 eV Last Energy change ... 1.4404e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0088e-05 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** **** ENERGY FILE WAS UPDATED (optfreq.en.tmp) **** **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** Total SCF time: 0 days 0 hours 0 min 6 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -282.940852568601 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 8 Basis set dimensions ... 76 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000213425 -0.001680912 0.000319852 2 C : 0.000001649 0.002581136 0.000126342 3 N : 0.000707474 0.001214058 -0.000087630 4 O : 0.000430082 -0.000422501 0.000073069 5 O : -0.000214676 -0.000917029 0.000000790 6 H : -0.001005798 -0.000827099 -0.000132101 7 H : 0.000263413 -0.000067472 -0.000145811 8 H : 0.000031280 0.000119819 -0.000154510 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the cartesian gradient ... 0.0038388943 RMS gradient ... 0.0007836110 MAX gradient ... 0.0025811358 ------- TIMINGS ------- Total SCF gradient time ... 2.593 sec One electron gradient .... 0.019 sec ( 0.7%) Prescreening matrices .... 0.040 sec ( 1.5%) Two electron gradient .... 1.597 sec ( 61.6%) XC gradient .... 0.844 sec ( 32.5%) ------------------------------------------------------------------------------ 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 .... 8 Number of internal coordinates .... 24 Current Energy .... -282.940852569 Eh Current gradient norm .... 0.003838894 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 .... 0.999214179 Lowest eigenvalues of augmented Hessian: -0.000067166 0.009867544 0.010081300 0.023785942 0.037702628 Length of the computed step .... 0.039667318 The final length of the internal step .... 0.039667318 Converting the step to cartesian space: Initial RMS(Int)= 0.0080970574 Transforming coordinates: Iter 0: RMS(Cart)= 0.0074840782 RMS(Int)= 2.5611401858 Iter 1: RMS(Cart)= 0.0000792376 RMS(Int)= 0.0000712590 Iter 2: RMS(Cart)= 0.0000005458 RMS(Int)= 0.0000005346 Iter 3: RMS(Cart)= 0.0000000114 RMS(Int)= 0.0000000111 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001585794 0.0000050000 NO RMS gradient 0.0007105341 0.0001000000 NO MAX gradient 0.0023629704 0.0003000000 NO RMS step 0.0080970574 0.0020000000 NO MAX step 0.0178701768 0.0040000000 NO ........................................................ Max(Bonds) 0.0027 Max(Angles) 0.81 Max(Dihed) 1.02 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3276 -0.000131 -0.0002 1.3274 2. B(N 2,C 1) 1.4648 0.000397 0.0027 1.4675 3. B(O 3,N 2) 1.2317 0.000488 -0.0010 1.2307 4. B(O 4,N 2) 1.2289 -0.000710 0.0013 1.2302 5. B(H 5,C 1) 1.0823 0.000115 -0.0001 1.0822 6. B(H 6,C 0) 1.0849 -0.000070 0.0003 1.0852 7. B(H 7,C 0) 1.0850 0.000089 -0.0000 1.0850 8. A(C 1,C 0,H 7) 120.95 0.000069 0.05 121.00 9. A(C 1,C 0,H 6) 120.02 -0.000295 0.09 120.11 10. A(H 6,C 0,H 7) 119.02 0.000224 -0.14 118.88 11. A(N 2,C 1,H 5) 112.30 0.000308 -0.38 111.92 12. A(C 0,C 1,H 5) 126.07 -0.002363 0.81 126.89 13. A(C 0,C 1,N 2) 121.63 0.002055 -0.44 121.20 14. A(C 1,N 2,O 4) 118.66 -0.000675 0.13 118.78 15. A(O 3,N 2,O 4) 125.76 0.000756 -0.18 125.57 16. A(C 1,N 2,O 3) 115.59 -0.000081 0.06 115.64 17. D(H 5,C 1,C 0,H 7) -179.81 0.000152 -1.02 -180.83 18. D(H 5,C 1,C 0,H 6) -0.19 -0.000126 0.95 0.76 19. D(N 2,C 1,C 0,H 7) 0.18 0.000127 -0.95 -0.77 20. D(N 2,C 1,C 0,H 6) 179.81 -0.000151 1.02 180.83 21. D(O 3,N 2,C 1,H 5) -0.05 -0.000079 0.16 0.11 22. D(O 4,N 2,C 1,C 0) 0.03 0.000076 -0.15 -0.13 23. D(O 3,N 2,C 1,C 0) 179.96 -0.000057 0.09 180.05 24. D(O 4,N 2,C 1,H 5) -179.98 0.000054 -0.08 -180.06 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.146642 -0.437443 -0.101372 C 0.177201 -0.485555 -0.017554 N 0.976403 0.739578 0.100572 O 2.194247 0.576389 0.170306 O 0.397595 1.824955 0.118875 H 0.796683 -1.372940 -0.023859 H -1.721190 -1.355164 -0.174670 H -1.674294 0.510184 -0.072295 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.166840 -0.826648 -0.191566 1 C 6.0000 0 12.011 0.334862 -0.917567 -0.033172 2 N 7.0000 0 14.007 1.845133 1.397600 0.190054 3 O 8.0000 0 15.999 4.146526 1.089218 0.321832 4 O 8.0000 0 15.999 0.751346 3.448664 0.224641 5 H 1.0000 0 1.008 1.505512 -2.594481 -0.045087 6 H 1.0000 0 1.008 -3.252577 -2.560889 -0.330079 7 H 1.0000 0 1.008 -3.163957 0.964108 -0.136617 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.327366248631 0.00000000 0.00000000 N 2 1 0 1.467524801102 121.19613182 0.00000000 O 3 2 1 1.230706774545 115.64310794 180.04990878 O 3 2 1 1.230201157480 118.78460708 359.87531118 H 2 1 3 1.082242818110 126.88698453 179.93158882 H 1 2 3 1.085213915782 120.10858433 180.82790835 H 1 2 3 1.085015567022 120.99623047 359.23280977 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.508358689323 0.00000000 0.00000000 N 2 1 0 2.773219968819 121.19613182 0.00000000 O 3 2 1 2.325698755051 115.64310794 180.04990878 O 3 2 1 2.324743277271 118.78460708 359.87531118 H 2 1 3 2.045142536631 126.88698453 179.93158882 H 1 2 3 2.050757097547 120.10858433 180.82790835 H 1 2 3 2.050382272714 120.99623047 359.23280977 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.950e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.001 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) ... 10828 ( 0.0 sec) # of grid points (after weights+screening) ... 10444 ( 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 ... 10444 Total number of batches ... 168 Average number of points per batch ... 62 Average number of grid points per atom ... 1306 Average number of shells per batch ... 28.28 (78.57%) Average number of basis functions per batch ... 62.02 (81.61%) Average number of large shells per batch ... 24.05 (85.02%) Average number of large basis fcns per batch ... 53.09 (85.59%) Maximum spatial batch extension ... 19.06, 20.11, 23.69 au Average spatial batch extension ... 3.90, 4.03, 5.01 au Time for grid setup = 0.060 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -282.94072135 -282.9407213527 0.001290 0.001290 0.001717 0.000155 *** Restarting incremental Fock matrix formation *** 1 -282.94078900 -0.0000676441 0.000513 0.000775 0.001344 0.000082 2 -282.94079391 -0.0000049142 0.000436 0.001253 0.001589 0.000068 3 -282.94079151 0.0000024010 0.000708 0.000888 0.000909 0.000050 4 -282.94079531 -0.0000037961 0.000180 0.000430 0.000623 0.000025 5 -282.94079467 0.0000006366 0.000361 0.000290 0.000411 0.000017 6 -282.94079558 -0.0000009118 0.000009 0.000041 0.000047 0.000002 7 -282.94079558 0.0000000016 0.000017 0.000028 0.000032 0.000001 ***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) ... 41242 ( 0.0 sec) # of grid points (after weights+screening) ... 39428 ( 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 ... 39428 Total number of batches ... 620 Average number of points per batch ... 63 Average number of grid points per atom ... 4928 Average number of shells per batch ... 25.92 (72.01%) Average number of basis functions per batch ... 56.79 (74.73%) Average number of large shells per batch ... 21.49 (82.92%) Average number of large basis fcns per batch ... 47.25 (83.20%) Maximum spatial batch extension ... 17.32, 16.55, 21.67 au Average spatial batch extension ... 2.79, 2.77, 3.12 au Final grid set up in 0.3 sec Final integration ... done ( 0.2 sec) Change in XC energy ... -0.000071722 Integrated number of electrons ... 38.000012526 Previous integrated no of electrons ... 37.998756428 Total Energy : -282.94086731 Eh -7699.21242 eV Last Energy change ... -3.1342e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.6556e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** **** ENERGY FILE WAS UPDATED (optfreq.en.tmp) **** **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** Total SCF time: 0 days 0 hours 0 min 4 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -282.940867305052 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 8 Basis set dimensions ... 76 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000300579 -0.000109327 -0.001890149 2 C : -0.000861485 -0.000162588 0.000042134 3 N : 0.001907955 -0.000531495 0.000770602 4 O : -0.000580995 0.000354131 -0.000224467 5 O : -0.000341839 0.000930707 -0.000183961 6 H : -0.000154295 -0.000313466 0.000098954 7 H : 0.000042376 -0.000125272 0.000707205 8 H : -0.000312296 -0.000042690 0.000679682 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Norm of the cartesian gradient ... 0.0034209653 RMS gradient ... 0.0006983016 MAX gradient ... 0.0019079549 ------- TIMINGS ------- Total SCF gradient time ... 2.729 sec One electron gradient .... 0.018 sec ( 0.6%) Prescreening matrices .... 0.038 sec ( 1.4%) Two electron gradient .... 1.721 sec ( 63.0%) XC gradient .... 0.863 sec ( 31.6%) ------------------------------------------------------------------------------ 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 .... 8 Number of internal coordinates .... 24 Current Energy .... -282.940867305 Eh Current gradient norm .... 0.003420965 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 .... 0.998758238 Lowest eigenvalues of augmented Hessian: -0.000072877 0.009867248 0.021453985 0.024713649 0.037702596 Length of the computed step .... 0.049881429 The final length of the internal step .... 0.049881429 Converting the step to cartesian space: Initial RMS(Int)= 0.0101820041 Transforming coordinates: Iter 0: RMS(Cart)= 0.0088350304 RMS(Int)= 1.8066656440 Iter 1: RMS(Cart)= 0.0001294744 RMS(Int)= 0.0001209386 Iter 2: RMS(Cart)= 0.0000009668 RMS(Int)= 0.0000010469 Iter 3: RMS(Cart)= 0.0000000319 RMS(Int)= 0.0000000304 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000147365 0.0000050000 NO RMS gradient 0.0005057883 0.0001000000 NO MAX gradient 0.0011928781 0.0003000000 NO RMS step 0.0101820041 0.0020000000 NO MAX step 0.0250888602 0.0040000000 NO ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.63 Max(Dihed) 1.44 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3274 -0.000007 0.0003 1.3277 2. B(N 2,C 1) 1.4675 0.001193 0.0004 1.4680 3. B(O 3,N 2) 1.2307 -0.000633 -0.0001 1.2306 4. B(O 4,N 2) 1.2302 0.000978 0.0004 1.2306 5. B(H 5,C 1) 1.0822 0.000168 -0.0003 1.0820 6. B(H 6,C 0) 1.0852 0.000035 0.0001 1.0853 7. B(H 7,C 0) 1.0850 0.000134 -0.0002 1.0848 8. A(C 1,C 0,H 7) 121.00 0.000389 -0.03 120.97 9. A(C 1,C 0,H 6) 120.11 -0.000336 0.10 120.21 10. A(H 6,C 0,H 7) 118.88 -0.000082 -0.08 118.80 11. A(N 2,C 1,H 5) 111.92 -0.000084 -0.20 111.71 12. A(C 0,C 1,H 5) 126.89 -0.000694 0.63 127.52 13. A(C 0,C 1,N 2) 121.20 0.000778 -0.42 120.77 14. A(C 1,N 2,O 4) 118.78 -0.000013 0.10 118.89 15. A(O 3,N 2,O 4) 125.57 -0.000295 -0.09 125.48 16. A(C 1,N 2,O 3) 115.64 0.000307 -0.01 115.63 17. D(H 5,C 1,C 0,H 7) 179.16 -0.000676 1.39 180.56 18. D(H 5,C 1,C 0,H 6) 0.76 0.000570 -1.34 -0.58 19. D(N 2,C 1,C 0,H 7) -0.77 -0.000559 1.29 0.52 20. D(N 2,C 1,C 0,H 6) -179.17 0.000688 -1.44 -180.61 21. D(O 3,N 2,C 1,H 5) 0.11 0.000270 -0.15 -0.04 22. D(O 4,N 2,C 1,C 0) -0.12 -0.000263 0.15 0.02 23. D(O 3,N 2,C 1,C 0) -179.95 0.000169 -0.04 -179.99 24. D(O 4,N 2,C 1,H 5) 179.93 -0.000161 0.04 179.98 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.146481 -0.437385 -0.089334 C 0.177917 -0.490674 -0.012827 N 0.973757 0.737724 0.099529 O 2.192324 0.578585 0.164104 O 0.392904 1.822357 0.122165 H 0.803470 -1.373418 -0.022458 H -1.725430 -1.350719 -0.182193 H -1.668458 0.513534 -0.078983 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.166535 -0.826538 -0.168818 1 C 6.0000 0 12.011 0.336213 -0.927240 -0.024239 2 N 7.0000 0 14.007 1.840134 1.394096 0.188083 3 O 8.0000 0 15.999 4.142892 1.093367 0.310112 4 O 8.0000 0 15.999 0.742481 3.443755 0.230858 5 H 1.0000 0 1.008 1.518339 -2.595384 -0.042440 6 H 1.0000 0 1.008 -3.260590 -2.552489 -0.344294 7 H 1.0000 0 1.008 -3.152928 0.970439 -0.149256 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.327675067859 0.00000000 0.00000000 N 2 1 0 1.467973737898 120.77184397 0.00000000 O 3 2 1 1.230610367514 115.63481980 180.00101010 O 3 2 1 1.230581768291 118.88576865 0.00000000 H 2 1 3 1.081964456265 127.51513464 180.04012196 H 1 2 3 1.085349702243 120.21588574 179.38587965 H 1 2 3 1.084811008224 120.97165009 0.52012132 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.508942273088 0.00000000 0.00000000 N 2 1 0 2.774068336417 120.77184397 0.00000000 O 3 2 1 2.325516572167 115.63481980 180.00101010 O 3 2 1 2.325462527466 118.88576865 0.00000000 H 2 1 3 2.044616508978 127.51513464 180.04012196 H 1 2 3 2.051013696772 120.21588574 179.38587965 H 1 2 3 2.049995712606 120.97165009 0.52012132 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.951e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.001 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) ... 10828 ( 0.0 sec) # of grid points (after weights+screening) ... 10446 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 10446 Total number of batches ... 168 Average number of points per batch ... 62 Average number of grid points per atom ... 1306 Average number of shells per batch ... 28.35 (78.75%) Average number of basis functions per batch ... 62.20 (81.84%) Average number of large shells per batch ... 24.09 (84.97%) Average number of large basis fcns per batch ... 53.25 (85.62%) Maximum spatial batch extension ... 19.07, 20.12, 23.67 au Average spatial batch extension ... 3.96, 4.00, 5.01 au Time for grid setup = 0.062 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -282.94071432 -282.9407143209 0.001756 0.001756 0.002371 0.000165 *** Restarting incremental Fock matrix formation *** 1 -282.94080857 -0.0000942538 0.000703 0.001057 0.001808 0.000092 2 -282.94081746 -0.0000088825 0.000226 0.001043 0.001140 0.000043 3 -282.94081554 0.0000019210 0.000658 0.000807 0.000843 0.000030 4 -282.94081793 -0.0000023914 0.000078 0.000323 0.000288 0.000014 5 -282.94081776 0.0000001671 0.000136 0.000208 0.000181 0.000009 6 -282.94081801 -0.0000002540 0.000010 0.000018 0.000035 0.000001 7 -282.94081801 -0.0000000001 0.000010 0.000014 0.000018 0.000001 8 -282.94081802 -0.0000000016 0.000005 0.000008 0.000011 0.000001 9 -282.94081802 -0.0000000001 0.000004 0.000004 0.000007 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 41242 ( 0.0 sec) # of grid points (after weights+screening) ... 39432 ( 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 ... 39432 Total number of batches ... 620 Average number of points per batch ... 63 Average number of grid points per atom ... 4929 Average number of shells per batch ... 25.93 (72.04%) Average number of basis functions per batch ... 56.87 (74.83%) Average number of large shells per batch ... 21.48 (82.83%) Average number of large basis fcns per batch ... 47.20 (82.99%) Maximum spatial batch extension ... 17.86, 16.55, 21.67 au Average spatial batch extension ... 2.80, 2.77, 3.15 au Final grid set up in 0.3 sec Final integration ... done ( 0.2 sec) Change in XC energy ... -0.000057333 Integrated number of electrons ... 38.000014644 Previous integrated no of electrons ... 37.998823745 Total Energy : -282.94087535 Eh -7699.21264 eV Last Energy change ... -1.3358e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1166e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** **** ENERGY FILE WAS UPDATED (optfreq.en.tmp) **** **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** Total SCF time: 0 days 0 hours 0 min 5 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -282.940875349511 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 8 Basis set dimensions ... 76 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000097963 0.001033868 0.001352702 2 C : -0.000341100 -0.001873051 -0.000270991 3 N : 0.001586176 -0.001231189 -0.000127155 4 O : -0.000824462 0.000560531 0.000020406 5 O : -0.000374996 0.001478115 0.000083619 6 H : 0.000406550 0.000196400 -0.000046544 7 H : -0.000008901 -0.000043826 -0.000502224 8 H : -0.000345305 -0.000120847 -0.000509813 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the cartesian gradient ... 0.0038516391 RMS gradient ... 0.0007862125 MAX gradient ... 0.0018730513 ------- TIMINGS ------- Total SCF gradient time ... 2.645 sec One electron gradient .... 0.019 sec ( 0.7%) Prescreening matrices .... 0.043 sec ( 1.6%) Two electron gradient .... 1.606 sec ( 60.7%) XC gradient .... 0.883 sec ( 33.4%) ------------------------------------------------------------------------------ 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 .... 8 Number of internal coordinates .... 24 Current Energy .... -282.940875350 Eh Current gradient norm .... 0.003851639 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 .... 0.999756640 Lowest eigenvalues of augmented Hessian: -0.000039263 0.009867983 0.023378852 0.033324415 0.037702232 Length of the computed step .... 0.022065751 The final length of the internal step .... 0.022065751 Converting the step to cartesian space: Initial RMS(Int)= 0.0045041525 Transforming coordinates: Iter 0: RMS(Cart)= 0.0039456251 RMS(Int)= 1.8133925143 Iter 1: RMS(Cart)= 0.0000236779 RMS(Int)= 0.0000207276 Iter 2: RMS(Cart)= 0.0000000641 RMS(Int)= 0.0000000640 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000080445 0.0000050000 NO RMS gradient 0.0005315865 0.0001000000 NO MAX gradient 0.0014796012 0.0003000000 NO RMS step 0.0045041525 0.0020000000 NO MAX step 0.0102144328 0.0040000000 NO ........................................................ Max(Bonds) 0.0021 Max(Angles) 0.42 Max(Dihed) 0.59 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3277 0.000468 -0.0001 1.3276 2. B(N 2,C 1) 1.4680 0.000882 -0.0020 1.4660 3. B(O 3,N 2) 1.2306 -0.000887 0.0016 1.2322 4. B(O 4,N 2) 1.2306 0.001480 -0.0021 1.2285 5. B(H 5,C 1) 1.0820 0.000075 -0.0000 1.0819 6. B(H 6,C 0) 1.0853 0.000084 -0.0002 1.0852 7. B(H 7,C 0) 1.0848 0.000057 -0.0000 1.0848 8. A(C 1,C 0,H 7) 120.97 0.000539 -0.09 120.88 9. A(C 1,C 0,H 6) 120.22 -0.000281 -0.01 120.21 10. A(H 6,C 0,H 7) 118.80 -0.000272 0.09 118.90 11. A(N 2,C 1,H 5) 111.71 -0.000138 0.21 111.92 12. A(C 0,C 1,H 5) 127.52 0.000758 -0.42 127.10 13. A(C 0,C 1,N 2) 120.77 -0.000620 0.21 120.98 14. A(C 1,N 2,O 4) 118.89 0.000229 -0.06 118.83 15. A(O 3,N 2,O 4) 125.48 -0.000637 0.11 125.59 16. A(C 1,N 2,O 3) 115.63 0.000408 -0.05 115.58 17. D(H 5,C 1,C 0,H 7) -179.44 0.000461 -0.53 -179.97 18. D(H 5,C 1,C 0,H 6) -0.57 -0.000394 0.54 -0.03 19. D(N 2,C 1,C 0,H 7) 0.52 0.000376 -0.49 0.03 20. D(N 2,C 1,C 0,H 6) 179.39 -0.000479 0.59 179.97 21. D(O 3,N 2,C 1,H 5) -0.03 -0.000074 -0.04 -0.07 22. D(O 4,N 2,C 1,C 0) 0.02 0.000065 0.04 0.06 23. D(O 3,N 2,C 1,C 0) -180.00 -0.000002 -0.08 -180.08 24. D(O 4,N 2,C 1,H 5) 179.98 -0.000007 0.09 180.07 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.146175 -0.437375 -0.094062 C 0.178096 -0.487130 -0.014949 N 0.973884 0.738805 0.098899 O 2.193514 0.577090 0.167175 O 0.393879 1.821539 0.121377 H 0.799529 -1.372738 -0.023239 H -1.722960 -1.352690 -0.178445 H -1.669765 0.512503 -0.076753 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.165957 -0.826519 -0.177752 1 C 6.0000 0 12.011 0.336553 -0.920543 -0.028249 2 N 7.0000 0 14.007 1.840374 1.396139 0.186892 3 O 8.0000 0 15.999 4.145141 1.090543 0.315916 4 O 8.0000 0 15.999 0.744323 3.442209 0.229370 5 H 1.0000 0 1.008 1.510891 -2.594099 -0.043916 6 H 1.0000 0 1.008 -3.255922 -2.556214 -0.337212 7 H 1.0000 0 1.008 -3.155398 0.968490 -0.145043 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.327565152356 0.00000000 0.00000000 N 2 1 0 1.466000376558 120.98202246 0.00000000 O 3 2 1 1.232197434869 115.58481041 179.92122285 O 3 2 1 1.228504600958 118.82638170 0.05904520 H 2 1 3 1.081919004913 127.09776763 179.99270802 H 1 2 3 1.085174041803 120.21301112 179.97239619 H 1 2 3 1.084764329063 120.88695492 0.03217428 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.508734562891 0.00000000 0.00000000 N 2 1 0 2.770339223921 120.98202246 0.00000000 O 3 2 1 2.328515694823 115.58481041 179.92122285 O 3 2 1 2.321537250074 118.82638170 0.05904520 H 2 1 3 2.044530618370 127.09776763 179.99270802 H 1 2 3 2.050681746648 120.21301112 179.97239619 H 1 2 3 2.049907501776 120.88695492 0.03217428 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.939e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.001 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) ... 10828 ( 0.0 sec) # of grid points (after weights+screening) ... 10445 ( 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 ... 10445 Total number of batches ... 168 Average number of points per batch ... 62 Average number of grid points per atom ... 1306 Average number of shells per batch ... 28.34 (78.73%) Average number of basis functions per batch ... 62.21 (81.86%) Average number of large shells per batch ... 24.07 (84.91%) Average number of large basis fcns per batch ... 53.21 (85.53%) Maximum spatial batch extension ... 19.07, 20.12, 23.68 au Average spatial batch extension ... 3.92, 4.02, 4.98 au Time for grid setup = 0.061 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -282.94079712 -282.9407971154 0.000671 0.000671 0.001608 0.000102 *** Restarting incremental Fock matrix formation *** 1 -282.94082377 -0.0000266540 0.000316 0.001454 0.001714 0.000072 2 -282.94082157 0.0000022002 0.001025 0.001306 0.001362 0.000052 3 -282.94082672 -0.0000051538 0.000141 0.000273 0.000320 0.000028 4 -282.94082682 -0.0000000928 0.000213 0.000218 0.000318 0.000012 5 -282.94082710 -0.0000002815 0.000074 0.000123 0.000119 0.000010 6 -282.94082716 -0.0000000595 0.000022 0.000036 0.000055 0.000004 7 -282.94082717 -0.0000000124 0.000007 0.000017 0.000018 0.000001 8 -282.94082717 0.0000000001 0.000006 0.000012 0.000012 0.000001 ***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) ... 41242 ( 0.0 sec) # of grid points (after weights+screening) ... 39430 ( 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 ... 39430 Total number of batches ... 620 Average number of points per batch ... 63 Average number of grid points per atom ... 4929 Average number of shells per batch ... 25.91 (71.98%) Average number of basis functions per batch ... 56.76 (74.68%) Average number of large shells per batch ... 21.51 (82.99%) Average number of large basis fcns per batch ... 47.24 (83.24%) Maximum spatial batch extension ... 18.07, 16.55, 21.65 au Average spatial batch extension ... 2.80, 2.78, 3.13 au Final grid set up in 0.3 sec Final integration ... done ( 0.2 sec) Change in XC energy ... -0.000064593 Integrated number of electrons ... 38.000013938 Previous integrated no of electrons ... 37.998787158 Total Energy : -282.94089176 Eh -7699.21309 eV Last Energy change ... -6.5677e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1920e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** **** ENERGY FILE WAS UPDATED (optfreq.en.tmp) **** **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** Total SCF time: 0 days 0 hours 0 min 5 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -282.940891762775 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 8 Basis set dimensions ... 76 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000009785 0.000287773 0.000065336 2 C : -0.000076294 -0.000118767 0.000078584 3 N : -0.000897491 0.000980353 -0.000352117 4 O : 0.000762169 0.000010672 0.000173305 5 O : 0.000351929 -0.000981475 0.000096561 6 H : -0.000055701 -0.000035729 -0.000001963 7 H : 0.000039228 -0.000052024 -0.000025842 8 H : -0.000114054 -0.000090803 -0.000033865 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the cartesian gradient ... 0.0019347002 RMS gradient ... 0.0003949190 MAX gradient ... 0.0009814754 ------- TIMINGS ------- Total SCF gradient time ... 2.414 sec One electron gradient .... 0.018 sec ( 0.7%) Prescreening matrices .... 0.038 sec ( 1.6%) Two electron gradient .... 1.493 sec ( 61.9%) XC gradient .... 0.774 sec ( 32.1%) ------------------------------------------------------------------------------ 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 .... 8 Number of internal coordinates .... 24 Current Energy .... -282.940891763 Eh Current gradient norm .... 0.001934700 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 .... 0.999979088 Lowest eigenvalues of augmented Hessian: -0.000005633 0.009866302 0.023368650 0.035403557 0.037709964 Length of the computed step .... 0.006467292 The final length of the internal step .... 0.006467292 Converting the step to cartesian space: Initial RMS(Int)= 0.0013201304 Transforming coordinates: Iter 0: RMS(Cart)= 0.0011365265 RMS(Int)= 2.5643743826 Iter 1: RMS(Cart)= 0.0000016870 RMS(Int)= 0.0000015350 Iter 2: RMS(Cart)= 0.0000000015 RMS(Int)= 0.0000000015 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000164133 0.0000050000 NO RMS gradient 0.0002899219 0.0001000000 NO MAX gradient 0.0010310579 0.0003000000 NO RMS step 0.0013201304 0.0020000000 YES MAX step 0.0027021102 0.0040000000 YES ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.05 Max(Dihed) 0.15 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3276 0.000091 -0.0001 1.3274 2. B(N 2,C 1) 1.4660 0.000117 -0.0002 1.4658 3. B(O 3,N 2) 1.2322 0.000764 -0.0009 1.2313 4. B(O 4,N 2) 1.2285 -0.001031 0.0011 1.2296 5. B(H 5,C 1) 1.0819 -0.000003 0.0000 1.0819 6. B(H 6,C 0) 1.0852 0.000024 -0.0000 1.0851 7. B(H 7,C 0) 1.0848 -0.000023 0.0000 1.0848 8. A(C 1,C 0,H 7) 120.89 0.000236 -0.05 120.84 9. A(C 1,C 0,H 6) 120.21 -0.000177 0.02 120.24 10. A(H 6,C 0,H 7) 118.90 -0.000059 0.02 118.92 11. A(N 2,C 1,H 5) 111.92 0.000079 0.01 111.93 12. A(C 0,C 1,H 5) 127.10 -0.000060 -0.05 127.05 13. A(C 0,C 1,N 2) 120.98 -0.000019 0.04 121.02 14. A(C 1,N 2,O 4) 118.83 -0.000309 0.03 118.86 15. A(O 3,N 2,O 4) 125.59 0.000020 0.00 125.59 16. A(C 1,N 2,O 3) 115.58 0.000289 -0.04 115.55 17. D(H 5,C 1,C 0,H 7) -179.98 0.000018 -0.04 -180.02 18. D(H 5,C 1,C 0,H 6) -0.03 -0.000018 0.06 0.03 19. D(N 2,C 1,C 0,H 7) 0.03 0.000014 -0.04 -0.00 20. D(N 2,C 1,C 0,H 6) 179.97 -0.000022 0.07 180.04 21. D(O 3,N 2,C 1,H 5) -0.07 -0.000128 0.15 0.08 22. D(O 4,N 2,C 1,C 0) 0.06 0.000132 -0.15 -0.10 23. D(O 3,N 2,C 1,C 0) 179.92 -0.000125 0.15 180.07 24. D(O 4,N 2,C 1,H 5) -179.93 0.000128 -0.15 -180.08 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.145993 -0.437717 -0.094547 C 0.178121 -0.486856 -0.014707 N 0.973856 0.738703 0.100475 O 2.192573 0.576303 0.166399 O 0.394243 1.822967 0.120615 H 0.799306 -1.372660 -0.023241 H -1.722715 -1.353036 -0.178770 H -1.669388 0.512298 -0.076221 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.165613 -0.827165 -0.178667 1 C 6.0000 0 12.011 0.336601 -0.920024 -0.027791 2 N 7.0000 0 14.007 1.840320 1.395947 0.189870 3 O 8.0000 0 15.999 4.143363 1.089054 0.314448 4 O 8.0000 0 15.999 0.745011 3.444908 0.227929 5 H 1.0000 0 1.008 1.510470 -2.593951 -0.043919 6 H 1.0000 0 1.008 -3.255460 -2.556867 -0.337827 7 H 1.0000 0 1.008 -3.154687 0.968104 -0.144037 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.327429018913 0.00000000 0.00000000 N 2 1 0 1.465761040164 121.01751454 0.00000000 O 3 2 1 1.231256445305 115.54860284 180.06617162 O 3 2 1 1.229627169485 118.85976960 359.90384678 H 2 1 3 1.081939167518 127.05201244 179.98648896 H 1 2 3 1.085131903029 120.23796997 180.04298329 H 1 2 3 1.084807496704 120.84220582 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.508477307965 0.00000000 0.00000000 N 2 1 0 2.769886943682 121.01751454 0.00000000 O 3 2 1 2.326737482253 115.54860284 180.06617162 O 3 2 1 2.323658597155 118.85976960 359.90384678 H 2 1 3 2.044568720172 127.05201244 179.98648896 H 1 2 3 2.050602115906 120.23796997 180.04298329 H 1 2 3 2.049989076795 120.84220582 0.00000000 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.943e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.001 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) ... 10828 ( 0.0 sec) # of grid points (after weights+screening) ... 10445 ( 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 ... 10445 Total number of batches ... 168 Average number of points per batch ... 62 Average number of grid points per atom ... 1306 Average number of shells per batch ... 28.34 (78.71%) Average number of basis functions per batch ... 62.17 (81.80%) Average number of large shells per batch ... 24.02 (84.78%) Average number of large basis fcns per batch ... 53.11 (85.43%) Maximum spatial batch extension ... 19.07, 20.12, 23.68 au Average spatial batch extension ... 3.93, 4.00, 5.00 au Time for grid setup = 0.058 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -282.94081678 -282.9408167840 0.000581 0.000581 0.000987 0.000066 *** Restarting incremental Fock matrix formation *** 1 -282.94082458 -0.0000077981 0.000189 0.000872 0.000882 0.000042 2 -282.94082392 0.0000006663 0.000583 0.000705 0.000715 0.000029 3 -282.94082555 -0.0000016340 0.000076 0.000197 0.000215 0.000015 4 -282.94082565 -0.0000001026 0.000032 0.000098 0.000089 0.000004 5 -282.94082566 -0.0000000083 0.000026 0.000045 0.000040 0.000003 6 -282.94082567 -0.0000000123 0.000007 0.000015 0.000016 0.000001 7 -282.94082567 -0.0000000009 0.000005 0.000008 0.000010 0.000001 ***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) ... 41242 ( 0.0 sec) # of grid points (after weights+screening) ... 39430 ( 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 ... 39430 Total number of batches ... 620 Average number of points per batch ... 63 Average number of grid points per atom ... 4929 Average number of shells per batch ... 25.91 (71.99%) Average number of basis functions per batch ... 56.81 (74.75%) Average number of large shells per batch ... 21.52 (83.02%) Average number of large basis fcns per batch ... 47.25 (83.18%) Maximum spatial batch extension ... 17.86, 16.55, 21.58 au Average spatial batch extension ... 2.80, 2.78, 3.12 au Final grid set up in 0.3 sec Final integration ... done ( 0.2 sec) Change in XC energy ... -0.000067092 Integrated number of electrons ... 38.000014271 Previous integrated no of electrons ... 37.998777981 Total Energy : -282.94089277 Eh -7699.21311 eV Last Energy change ... -3.2367e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.8756e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** **** ENERGY FILE WAS UPDATED (optfreq.en.tmp) **** **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** Total SCF time: 0 days 0 hours 0 min 4 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -282.940892766570 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 8 Basis set dimensions ... 76 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000138047 0.000087516 -0.000072503 2 C : 0.000007977 0.000026787 -0.000120295 3 N : 0.000462271 -0.000200135 0.000508992 4 O : -0.000328049 0.000000987 -0.000180714 5 O : -0.000145621 0.000262517 -0.000168146 6 H : -0.000106599 -0.000083555 -0.000020164 7 H : 0.000040076 -0.000038439 0.000052467 8 H : -0.000068104 -0.000055678 0.000000364 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Norm of the cartesian gradient ... 0.0009225183 RMS gradient ... 0.0001883083 MAX gradient ... 0.0005089921 ------- TIMINGS ------- Total SCF gradient time ... 2.429 sec One electron gradient .... 0.019 sec ( 0.8%) Prescreening matrices .... 0.038 sec ( 1.6%) Two electron gradient .... 1.513 sec ( 62.3%) XC gradient .... 0.768 sec ( 31.6%) ------------------------------------------------------------------------------ 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 .... 8 Number of internal coordinates .... 24 Current Energy .... -282.940892767 Eh Current gradient norm .... 0.000922518 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 .... 0.999985475 Lowest eigenvalues of augmented Hessian: -0.000002247 0.009895800 0.023360054 0.036385317 0.037764849 Length of the computed step .... 0.005389822 The final length of the internal step .... 0.005389822 Converting the step to cartesian space: Initial RMS(Int)= 0.0011001928 Transforming coordinates: Iter 0: RMS(Cart)= 0.0009407965 RMS(Int)= 2.2207559168 Iter 1: RMS(Cart)= 0.0000013584 RMS(Int)= 0.0000011804 Iter 2: RMS(Cart)= 0.0000000009 RMS(Int)= 0.0000000008 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000010038 0.0000050000 YES RMS gradient 0.0001354048 0.0001000000 NO MAX gradient 0.0003333819 0.0003000000 NO RMS step 0.0011001928 0.0020000000 YES MAX step 0.0023346585 0.0040000000 YES ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.07 Max(Dihed) 0.13 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3274 -0.000107 0.0001 1.3275 2. B(N 2,C 1) 1.4658 0.000058 0.0001 1.4659 3. B(O 3,N 2) 1.2313 -0.000333 0.0001 1.2314 4. B(O 4,N 2) 1.2296 0.000296 -0.0000 1.2296 5. B(H 5,C 1) 1.0819 0.000007 -0.0000 1.0819 6. B(H 6,C 0) 1.0851 0.000006 0.0000 1.0851 7. B(H 7,C 0) 1.0848 -0.000014 0.0000 1.0848 8. A(C 1,C 0,H 7) 120.84 0.000152 -0.02 120.82 9. A(C 1,C 0,H 6) 120.24 -0.000130 0.03 120.26 10. A(H 6,C 0,H 7) 118.92 -0.000022 -0.00 118.92 11. A(N 2,C 1,H 5) 111.93 0.000096 -0.04 111.89 12. A(C 0,C 1,H 5) 127.05 -0.000187 0.07 127.13 13. A(C 0,C 1,N 2) 121.02 0.000090 -0.04 120.98 14. A(C 1,N 2,O 4) 118.86 0.000016 0.01 118.87 15. A(O 3,N 2,O 4) 125.59 0.000055 -0.01 125.58 16. A(C 1,N 2,O 3) 115.55 -0.000073 0.00 115.55 17. D(H 5,C 1,C 0,H 7) 179.98 -0.000016 -0.05 179.93 18. D(H 5,C 1,C 0,H 6) 0.03 0.000042 -0.07 -0.04 19. D(N 2,C 1,C 0,H 7) -0.00 -0.000005 -0.06 -0.06 20. D(N 2,C 1,C 0,H 6) -179.96 0.000053 -0.08 -180.04 21. D(O 3,N 2,C 1,H 5) 0.08 0.000177 -0.13 -0.05 22. D(O 4,N 2,C 1,C 0) -0.10 -0.000179 0.13 0.04 23. D(O 3,N 2,C 1,C 0) -179.93 0.000167 -0.12 -180.06 24. D(O 4,N 2,C 1,H 5) 179.92 -0.000169 0.13 180.04 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.146012 -0.437803 -0.094392 C 0.178172 -0.487371 -0.014903 N 0.973638 0.738599 0.098984 O 2.192376 0.576490 0.167137 O 0.393829 1.822713 0.120838 H 0.800176 -1.372583 -0.022897 H -1.723451 -1.352635 -0.179041 H -1.668726 0.512593 -0.075724 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.165649 -0.827329 -0.178376 1 C 6.0000 0 12.011 0.336695 -0.920997 -0.028163 2 N 7.0000 0 14.007 1.839909 1.395750 0.187053 3 O 8.0000 0 15.999 4.142990 1.089408 0.315844 4 O 8.0000 0 15.999 0.744230 3.444428 0.228352 5 H 1.0000 0 1.008 1.512114 -2.593806 -0.043268 6 H 1.0000 0 1.008 -3.256849 -2.556110 -0.338339 7 H 1.0000 0 1.008 -3.153435 0.968661 -0.143098 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.327492758314 0.00000000 0.00000000 N 2 1 0 1.465858129686 120.97964919 0.00000000 O 3 2 1 1.231359708951 115.54973404 179.94198435 O 3 2 1 1.229616979645 118.87356642 0.03740777 H 2 1 3 1.081921561785 127.12687379 179.99581563 H 1 2 3 1.085134938216 120.26504503 179.95941028 H 1 2 3 1.084818985631 120.81883690 359.93734072 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.508597757978 0.00000000 0.00000000 N 2 1 0 2.770070416289 120.97964919 0.00000000 O 3 2 1 2.326932622263 115.54973404 179.94198435 O 3 2 1 2.323639341148 118.87356642 0.03740777 H 2 1 3 2.044535450157 127.12687379 179.99581563 H 1 2 3 2.050607851577 120.26504503 179.95941028 H 1 2 3 2.050010787720 120.81883690 359.93734072 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.942e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.001 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) ... 10828 ( 0.0 sec) # of grid points (after weights+screening) ... 10444 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 10444 Total number of batches ... 168 Average number of points per batch ... 62 Average number of grid points per atom ... 1306 Average number of shells per batch ... 28.34 (78.73%) Average number of basis functions per batch ... 62.21 (81.86%) Average number of large shells per batch ... 24.05 (84.84%) Average number of large basis fcns per batch ... 53.15 (85.43%) Maximum spatial batch extension ... 19.07, 20.10, 23.68 au Average spatial batch extension ... 3.91, 4.02, 4.98 au Time for grid setup = 0.062 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -282.94082572 -282.9408257191 0.000497 0.000497 0.000894 0.000048 *** Restarting incremental Fock matrix formation *** 1 -282.94082966 -0.0000039451 0.000158 0.000504 0.000370 0.000023 2 -282.94083013 -0.0000004618 0.000071 0.000315 0.000349 0.000014 3 -282.94082992 0.0000002070 0.000207 0.000236 0.000244 0.000010 4 -282.94083017 -0.0000002479 0.000012 0.000033 0.000047 0.000002 5 -282.94083016 0.0000000035 0.000025 0.000020 0.000032 0.000001 **** Energy 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) ... 41242 ( 0.0 sec) # of grid points (after weights+screening) ... 39429 ( 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 ... 39429 Total number of batches ... 620 Average number of points per batch ... 63 Average number of grid points per atom ... 4929 Average number of shells per batch ... 25.90 (71.96%) Average number of basis functions per batch ... 56.77 (74.70%) Average number of large shells per batch ... 21.50 (82.99%) Average number of large basis fcns per batch ... 47.24 (83.21%) Maximum spatial batch extension ... 18.07, 16.55, 21.65 au Average spatial batch extension ... 2.80, 2.78, 3.14 au Final grid set up in 0.3 sec Final integration ... done ( 0.2 sec) Change in XC energy ... -0.000063431 Integrated number of electrons ... 38.000014303 Previous integrated no of electrons ... 37.998792165 Total Energy : -282.94089360 Eh -7699.21314 eV Last Energy change ... -5.2755e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.4134e-06 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** **** ENERGY FILE WAS UPDATED (optfreq.en.tmp) **** **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** Total SCF time: 0 days 0 hours 0 min 3 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -282.940893599558 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 8 Basis set dimensions ... 76 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000062851 0.000147829 -0.000039644 2 C : 0.000025445 -0.000137451 0.000079559 3 N : 0.000339362 -0.000202830 -0.000259882 4 O : -0.000220579 0.000020610 0.000077157 5 O : -0.000125916 0.000270572 0.000093633 6 H : -0.000030696 -0.000025958 0.000029663 7 H : 0.000020092 -0.000025082 -0.000021576 8 H : -0.000070559 -0.000047688 0.000041091 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the cartesian gradient ... 0.0006654996 RMS gradient ... 0.0001358445 MAX gradient ... 0.0003393616 ------- TIMINGS ------- Total SCF gradient time ... 2.450 sec One electron gradient .... 0.019 sec ( 0.8%) Prescreening matrices .... 0.039 sec ( 1.6%) Two electron gradient .... 1.526 sec ( 62.3%) XC gradient .... 0.776 sec ( 31.7%) ------------------------------------------------------------------------------ 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 .... 8 Number of internal coordinates .... 24 Current Energy .... -282.940893600 Eh Current gradient norm .... 0.000665500 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 .... 0.999989264 Lowest eigenvalues of augmented Hessian: -0.000001084 0.010566888 0.023388184 0.037493451 0.038165753 Length of the computed step .... 0.004633749 The final length of the internal step .... 0.004633749 Converting the step to cartesian space: Initial RMS(Int)= 0.0009458600 Transforming coordinates: Iter 0: RMS(Cart)= 0.0009704870 RMS(Int)= 1.8132569549 Iter 1: RMS(Cart)= 0.0000007887 RMS(Int)= 0.0000008307 Iter 2: RMS(Cart)= 0.0000000015 RMS(Int)= 0.0000000014 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000008330 0.0000050000 YES RMS gradient 0.0000931874 0.0001000000 YES MAX gradient 0.0002979152 0.0003000000 YES RMS step 0.0009458600 0.0020000000 YES MAX step 0.0028006930 0.0040000000 YES ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.04 Max(Dihed) 0.16 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3275 -0.000006 0.0001 1.3275 2. B(N 2,C 1) 1.4659 0.000061 0.0000 1.4659 3. B(O 3,N 2) 1.2314 -0.000216 0.0004 1.2318 4. B(O 4,N 2) 1.2296 0.000298 -0.0004 1.2292 5. B(H 5,C 1) 1.0819 0.000003 -0.0000 1.0819 6. B(H 6,C 0) 1.0851 0.000011 -0.0000 1.0851 7. B(H 7,C 0) 1.0848 -0.000005 0.0000 1.0848 8. A(C 1,C 0,H 7) 120.82 0.000127 -0.02 120.80 9. A(C 1,C 0,H 6) 120.27 -0.000091 0.02 120.29 10. A(H 6,C 0,H 7) 118.92 -0.000036 0.00 118.92 11. A(N 2,C 1,H 5) 111.89 0.000049 -0.02 111.87 12. A(C 0,C 1,H 5) 127.13 -0.000033 0.04 127.17 13. A(C 0,C 1,N 2) 120.98 -0.000016 -0.02 120.96 14. A(C 1,N 2,O 4) 118.87 0.000044 -0.00 118.87 15. A(O 3,N 2,O 4) 125.58 -0.000015 -0.00 125.57 16. A(C 1,N 2,O 3) 115.55 -0.000029 0.01 115.56 17. D(H 5,C 1,C 0,H 7) 179.93 -0.000042 0.15 180.08 18. D(H 5,C 1,C 0,H 6) -0.04 -0.000013 0.05 0.01 19. D(N 2,C 1,C 0,H 7) -0.06 -0.000049 0.16 0.10 20. D(N 2,C 1,C 0,H 6) 179.96 -0.000020 0.06 180.02 21. D(O 3,N 2,C 1,H 5) -0.05 -0.000093 0.05 -0.01 22. D(O 4,N 2,C 1,C 0) 0.04 0.000092 -0.04 -0.01 23. D(O 3,N 2,C 1,C 0) 179.94 -0.000087 0.04 179.98 24. D(O 4,N 2,C 1,H 5) -179.96 0.000086 -0.03 -179.99 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 12 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.146086 -0.437870 -0.094064 C 0.178165 -0.487611 -0.014914 N 0.973329 0.738511 0.099595 O 2.192593 0.576792 0.166707 O 0.393469 1.822088 0.121448 H 0.800732 -1.372402 -0.023420 H -1.724039 -1.352421 -0.178137 H -1.668160 0.512917 -0.077212 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.165789 -0.827454 -0.177755 1 C 6.0000 0 12.011 0.336682 -0.921451 -0.028184 2 N 7.0000 0 14.007 1.839324 1.395583 0.188208 3 O 8.0000 0 15.999 4.143401 1.089978 0.315030 4 O 8.0000 0 15.999 0.743549 3.443248 0.229504 5 H 1.0000 0 1.008 1.513165 -2.593464 -0.044257 6 H 1.0000 0 1.008 -3.257961 -2.555705 -0.336631 7 H 1.0000 0 1.008 -3.152366 0.969272 -0.145909 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.327546477436 0.00000000 0.00000000 N 2 1 0 1.465869100080 120.95885967 0.00000000 O 3 2 1 1.231772666974 115.55538481 179.97846197 O 3 2 1 1.229168372372 118.87235956 0.00000000 H 2 1 3 1.081904924528 127.16998010 179.98516346 H 1 2 3 1.085127499147 120.28694164 180.02451541 H 1 2 3 1.084822533581 120.79522269 0.09831094 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.508699272405 0.00000000 0.00000000 N 2 1 0 2.770091147328 120.95885967 0.00000000 O 3 2 1 2.327712999831 115.55538481 179.97846197 O 3 2 1 2.322791596262 118.87235956 0.00000000 H 2 1 3 2.044504010299 127.16998010 179.98516346 H 1 2 3 2.050593793775 120.28694164 180.02451541 H 1 2 3 2.050017492375 120.79522269 0.09831094 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type C : 10s4p1d contracted to 3s2p1d pattern {631/31/1} Group 2 Type N : 10s4p1d contracted to 3s2p1d pattern {631/31/1} Group 3 Type O : 10s4p1d contracted to 3s2p1d pattern {631/31/1} Group 4 Type H : 4s contracted to 2s pattern {31} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2N basis set group => 2 Atom 3O basis set group => 3 Atom 4O basis set group => 3 Atom 5H basis set group => 4 Atom 6H basis set group => 4 Atom 7H basis set group => 4 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : H NewGTO H S 3 1 18.7311370000 0.0334945995 2 2.8253937000 0.2347269467 3 0.6401217000 0.8137573184 S 1 1 0.1612778000 1.0000000000 end; # Basis set for element : C NewGTO C S 6 1 3047.5249000000 0.0018347002 2 457.3695100000 0.0140373012 3 103.9486900000 0.0688426061 4 29.2101550000 0.2321844206 5 9.2866630000 0.4679413416 6 3.1639270000 0.3623120322 S 3 1 7.8682724000 -0.1193324086 2 1.8812885000 -0.1608542116 3 0.5442493000 1.1434564826 P 3 1 7.8682724000 0.0689990956 2 1.8812885000 0.3164239798 3 0.5442493000 0.7443082524 S 1 1 0.1687144000 1.0000000000 P 1 1 0.1687144000 1.0000000000 D 1 1 0.8000000000 1.0000000000 end; # Basis set for element : N NewGTO N S 6 1 4173.5110000000 0.0018347994 2 627.4579000000 0.0139949958 3 142.9021000000 0.0685869792 4 40.2343300000 0.2322409295 5 12.8202100000 0.4690698576 6 4.3904370000 0.3604548906 S 3 1 11.6263580000 -0.1149610229 2 2.7162800000 -0.1691180337 3 0.7722180000 1.1458522281 P 3 1 11.6263580000 0.0675800232 2 2.7162800000 0.3239071114 3 0.7722180000 0.7408952549 S 1 1 0.2120313000 1.0000000000 P 1 1 0.2120313000 1.0000000000 D 1 1 0.8000000000 1.0000000000 end; # Basis set for element : O NewGTO O S 6 1 5484.6717000000 0.0018310998 2 825.2349500000 0.0139500985 3 188.0469600000 0.0684450927 4 52.9645000000 0.2327142753 5 16.8975700000 0.4701929501 6 5.7996353000 0.3585208619 S 3 1 15.5396160000 -0.1107775038 2 3.5999336000 -0.1480263051 3 1.0137618000 1.1307670390 P 3 1 15.5396160000 0.0708742995 2 3.5999336000 0.3397527978 3 1.0137618000 0.7271585953 S 1 1 0.2700058000 1.0000000000 P 1 1 0.2700058000 1.0000000000 D 1 1 0.8000000000 1.0000000000 end; ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 87 # of primitive gaussian functions ... 147 # of contracted shells ... 36 # of contracted basis functions ... 76 Highest angular momentum ... 2 Maximum contraction depth ... 6 Integral package used ... LIBINT Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 ------------------------------ INTEGRAL EVALUATION ---------------------------- * One electron integrals Pre-screening matrix ... done Shell pair data ... done ( 0.000 sec) ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 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 .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 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 NL short-range parameter .... 4.800000 General Settings: Integral files IntName .... optfreq Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 38 Basis Dimension Dim .... 76 Nuclear Repulsion ENuc .... 166.9945906887 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset 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 ... 2.940e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.001 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: optfreq.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) ... 10828 ( 0.0 sec) # of grid points (after weights+screening) ... 10446 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 10446 Total number of batches ... 168 Average number of points per batch ... 62 Average number of grid points per atom ... 1306 Average number of shells per batch ... 28.34 (78.73%) Average number of basis functions per batch ... 62.19 (81.83%) Average number of large shells per batch ... 24.01 (84.70%) Average number of large basis fcns per batch ... 53.07 (85.34%) Maximum spatial batch extension ... 19.07, 20.10, 23.68 au Average spatial batch extension ... 3.92, 4.01, 4.98 au Time for grid setup = 0.080 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -282.94082944 -282.9408294371 0.000158 0.000158 0.000389 0.000024 *** Restarting incremental Fock matrix formation *** 1 -282.94083073 -0.0000012907 0.000086 0.000396 0.000420 0.000017 2 -282.94083052 0.0000002051 0.000276 0.000326 0.000322 0.000012 3 -282.94083089 -0.0000003718 0.000018 0.000059 0.000062 0.000004 4 -282.94083090 -0.0000000064 0.000020 0.000047 0.000052 0.000002 5 -282.94083090 -0.0000000033 0.000010 0.000013 0.000019 0.000001 ***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) ... 41242 ( 0.0 sec) # of grid points (after weights+screening) ... 39431 ( 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 ... 39431 Total number of batches ... 620 Average number of points per batch ... 63 Average number of grid points per atom ... 4929 Average number of shells per batch ... 25.91 (71.97%) Average number of basis functions per batch ... 56.77 (74.69%) Average number of large shells per batch ... 21.49 (82.96%) Average number of large basis fcns per batch ... 47.20 (83.15%) Maximum spatial batch extension ... 18.07, 16.55, 21.64 au Average spatial batch extension ... 2.80, 2.78, 3.14 au Final grid set up in 0.3 sec Final integration ... done ( 0.2 sec) Change in XC energy ... -0.000063025 Integrated number of electrons ... 38.000014135 Previous integrated no of electrons ... 37.998797335 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -282.94089393 Eh -7699.21314 eV Components: Nuclear Repulsion : 166.99459069 Eh 4544.15383 eV Electronic Energy : -449.93548462 Eh -12243.36698 eV One Electron Energy: -716.03221427 Eh -19484.22711 eV Two Electron Energy: 266.09672965 Eh 7240.86013 eV Virial components: Potential Energy : -564.22305675 Eh -15353.28992 eV Kinetic Energy : 281.28216281 Eh 7654.07678 eV Virial Ratio : 2.00589704 DFT components: N(Alpha) : 19.000007067670 electrons N(Beta) : 19.000007067670 electrons N(Total) : 38.000014135339 electrons E(X) : -27.388754767106 Eh E(C) : -1.559500222266 Eh E(XC) : -28.948254989372 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.4024e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.3073e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.8027e-07 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.3265e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.6948e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** **** ENERGY FILE WAS UPDATED (optfreq.en.tmp) **** **** THE GBW FILE WAS UPDATED (optfreq.gbw) **** **** DENSITY FILE WAS UPDATED (optfreq.scfp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.178143 -521.8638 1 2.0000 -19.177178 -521.8375 2 2.0000 -14.567846 -396.4112 3 2.0000 -10.252065 -278.9729 4 2.0000 -10.226709 -278.2829 5 2.0000 -1.223899 -33.3040 6 2.0000 -1.052285 -28.6341 7 2.0000 -0.842520 -22.9261 8 2.0000 -0.714048 -19.4302 9 2.0000 -0.583826 -15.8867 10 2.0000 -0.545462 -14.8428 11 2.0000 -0.531105 -14.4521 12 2.0000 -0.514951 -14.0125 13 2.0000 -0.476281 -12.9603 14 2.0000 -0.427320 -11.6280 15 2.0000 -0.316691 -8.6176 16 2.0000 -0.308746 -8.4014 17 2.0000 -0.306697 -8.3456 18 2.0000 -0.291828 -7.9410 19 0.0000 -0.091607 -2.4927 20 0.0000 0.015390 0.4188 21 0.0000 0.095844 2.6081 22 0.0000 0.117643 3.2012 23 0.0000 0.139231 3.7887 24 0.0000 0.228046 6.2055 25 0.0000 0.265653 7.2288 26 0.0000 0.295208 8.0330 27 0.0000 0.356380 9.6976 28 0.0000 0.475142 12.9293 29 0.0000 0.505518 13.7558 30 0.0000 0.543361 14.7856 31 0.0000 0.586386 15.9564 32 0.0000 0.598045 16.2736 33 0.0000 0.644931 17.5495 34 0.0000 0.713687 19.4204 35 0.0000 0.737994 20.0818 36 0.0000 0.787009 21.4156 37 0.0000 0.820253 22.3202 38 0.0000 0.849315 23.1110 39 0.0000 0.863850 23.5066 40 0.0000 0.912329 24.8257 41 0.0000 0.937969 25.5234 42 0.0000 0.991883 26.9905 43 0.0000 0.995088 27.0777 44 0.0000 1.025542 27.9064 45 0.0000 1.063361 28.9355 46 0.0000 1.128748 30.7148 47 0.0000 1.196178 32.5497 48 0.0000 1.284309 34.9478 49 0.0000 1.286900 35.0183 50 0.0000 1.365302 37.1518 51 0.0000 1.456473 39.6326 52 0.0000 1.516650 41.2702 53 0.0000 1.616508 43.9874 54 0.0000 1.714787 46.6617 55 0.0000 1.753462 47.7141 56 0.0000 1.788389 48.6645 57 0.0000 1.795923 48.8696 58 0.0000 1.804957 49.1154 59 0.0000 1.897597 51.6362 60 0.0000 1.935513 52.6680 61 0.0000 2.007473 54.6261 62 0.0000 2.067033 56.2468 63 0.0000 2.081630 56.6440 64 0.0000 2.105766 57.3008 65 0.0000 2.174193 59.1628 66 0.0000 2.290958 62.3401 67 0.0000 2.407904 65.5224 68 0.0000 2.489956 67.7552 69 0.0000 2.581746 70.2529 70 0.0000 2.641476 71.8782 71 0.0000 2.678273 72.8795 72 0.0000 2.863862 77.9296 73 0.0000 2.887960 78.5854 74 0.0000 3.049227 82.9737 75 0.0000 3.092389 84.1482 ------------------ MOLECULAR ORBITALS ------------------ 0 1 2 3 4 5 -19.17814 -19.17718 -14.56785 -10.25207 -10.22671 -1.22390 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0C 1s -0.000059 0.000017 0.000022 -0.015789 0.994933 0.004712 0C 2s -0.000455 0.000277 0.000356 0.001755 0.035440 -0.011918 0C 1pz -0.000012 0.000012 0.000026 0.000110 0.000063 -0.000747 0C 1px -0.000091 0.000077 0.000357 0.001882 0.001070 -0.008872 0C 1py -0.000123 0.000128 0.000068 -0.000118 -0.000062 -0.003757 0C 3s -0.000089 -0.005147 0.000219 -0.008824 -0.025125 0.005467 0C 2pz 0.000030 -0.000208 0.000080 -0.000215 -0.000108 0.000023 0C 2px 0.000471 -0.003076 -0.000417 -0.003837 -0.001632 0.008313 0C 2py 0.000023 -0.000327 0.002015 0.000421 -0.000184 -0.009174 0C 1dz2 -0.000186 0.000028 0.000143 -0.000657 -0.000730 0.000292 0C 1dxz 0.000020 -0.000003 0.000002 0.000136 0.000121 -0.000147 0C 1dyz 0.000008 0.000002 -0.000008 -0.000007 0.000025 -0.000064 0C 1dx2y2 0.000079 -0.000033 0.000113 0.001158 0.000731 -0.000765 0C 1dxy -0.000085 0.000039 0.000191 -0.000111 -0.000058 -0.001267 1C 1s -0.000025 -0.000031 0.000032 -0.994858 -0.016046 0.026788 1C 2s -0.000439 -0.000127 0.000895 -0.035282 -0.002896 -0.054938 1C 1pz -0.000020 0.000010 -0.000002 -0.000046 0.000115 -0.003449 1C 1px -0.000266 -0.000029 -0.000072 0.000252 0.001946 -0.023423 1C 1py -0.000069 0.000228 0.000053 -0.001146 -0.000104 -0.037439 1C 3s 0.001015 0.001531 -0.009002 0.020746 0.008645 0.015964 1C 2pz 0.000096 -0.000356 -0.000537 -0.000288 -0.000168 0.003094 1C 2px -0.001205 -0.006836 -0.003230 -0.004262 -0.002834 0.023634 1C 2py 0.003207 0.001250 -0.006337 -0.000478 0.000136 0.030338 1C 1dz2 -0.000173 0.000080 0.000069 0.000961 0.000752 0.003979 1C 1dxz -0.000030 -0.000046 0.000006 -0.000162 -0.000149 -0.000588 1C 1dyz 0.000024 0.000010 0.000028 -0.000073 -0.000002 -0.000928 1C 1dx2y2 -0.000513 -0.000480 -0.000146 -0.000678 -0.001172 0.002978 1C 1dxy -0.000312 -0.000134 0.000425 -0.000317 0.000087 -0.006396 2N 1s 0.000098 -0.000101 -0.995167 -0.000092 0.000002 0.162546 2N 2s -0.000265 0.000301 -0.032114 -0.000044 -0.000168 -0.358559 2N 1pz -0.000022 0.000015 -0.000061 -0.000030 0.000007 -0.006846 2N 1px -0.000267 -0.000029 -0.000448 -0.000254 0.000116 -0.048721 2N 1py -0.000102 0.000320 -0.000617 -0.000266 -0.000009 -0.071352 2N 3s 0.008461 -0.009895 0.013050 -0.001282 -0.001323 -0.187649 2N 2pz 0.000708 -0.000196 -0.000663 -0.000184 -0.000041 0.003828 2N 2px 0.013262 0.007843 -0.004160 0.000980 -0.001076 0.022099 2N 2py -0.002174 -0.012799 -0.007604 -0.004597 0.000484 0.046053 2N 1dz2 0.000140 -0.000143 0.000991 -0.000890 -0.000035 0.016100 2N 1dxz -0.000032 -0.000026 -0.000060 0.000131 -0.000000 -0.001399 2N 1dyz 0.000041 -0.000021 0.000006 0.000187 0.000010 -0.000521 2N 1dx2y2 -0.000592 -0.000111 -0.000344 -0.000516 -0.000091 -0.004516 2N 1dxy 0.000366 -0.000648 0.001283 0.001243 0.000030 0.011716 3O 1s 0.994538 -0.035333 -0.000133 0.000015 -0.000017 0.107109 3O 2s 0.029636 -0.000409 -0.000479 0.000295 -0.000235 -0.234043 3O 1pz -0.000127 0.000005 -0.000043 -0.000010 -0.000000 0.006683 3O 1px -0.002245 -0.000013 -0.000788 -0.000094 -0.000018 0.125648 3O 1py 0.000238 0.000106 0.000103 -0.000083 0.000015 -0.021067 3O 3s -0.023773 -0.003515 0.002672 -0.001152 0.001475 -0.194676 3O 2pz 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1dyz -0.045076 -0.029628 0.096396 0.023675 0.015296 0.014051 3O 1dx2y2 0.349748 0.161583 -0.027232 0.181821 -0.013081 -0.153520 3O 1dxy 0.118128 -0.067887 -0.031421 0.663352 -0.097608 -0.184947 4O 1s -0.002639 0.016789 0.000056 0.024414 -0.009899 -0.013738 4O 2s -0.154990 0.194317 0.000849 0.268406 -0.298694 -0.087260 4O 1pz -0.009383 0.001952 0.110207 0.006063 0.010839 -0.002362 4O 1px -0.086557 -0.122215 -0.006773 -0.102502 0.168093 0.073884 4O 1py -0.075705 0.176112 -0.005162 0.243473 0.008924 -0.126033 4O 3s 0.676004 -1.350141 -0.006575 -2.362294 2.078076 0.966310 4O 2pz 0.002227 0.004378 -0.326756 0.004284 -0.070378 -0.005210 4O 2px 0.222936 -0.230820 0.017864 -0.491007 -0.294923 0.168055 4O 2py -0.216591 0.357924 0.018582 0.619384 -0.980706 -0.308896 4O 1dz2 0.134231 0.089257 0.034704 -0.201251 0.300551 -0.115357 4O 1dxz -0.013443 -0.023813 -0.052035 0.023053 -0.054919 0.022875 4O 1dyz -0.040949 0.004902 0.444574 0.018545 0.013601 0.015506 4O 1dx2y2 0.236929 -0.232900 0.026656 -0.007333 -0.544866 0.045335 4O 1dxy -0.254358 -0.001496 -0.024383 0.025792 0.206036 0.133047 5H 1s -0.431921 0.152389 0.000325 0.041377 0.067333 0.233880 5H 2s 0.139806 -0.025943 -0.001057 -0.333395 0.676891 -0.016646 6H 1s -0.502784 -0.035934 0.000052 0.115040 0.034153 -0.391163 6H 2s -0.051393 -0.074577 0.000230 -0.014255 0.045262 0.016206 7H 1s -0.021053 -0.231997 -0.002209 -0.320904 -0.159539 -0.496024 7H 2s 0.064120 0.138048 0.000329 0.087745 -0.045294 -0.100405 66 67 68 69 70 71 2.29096 2.40790 2.48996 2.58175 2.64148 2.67827 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1s -0.000021 0.018043 -0.000050 0.034098 0.053090 -0.000039 0C 2s -0.001080 -0.020143 0.000383 0.028639 -0.140521 -0.000121 0C 1pz -0.099720 -0.007368 0.064363 -0.012630 -0.035067 -0.037414 0C 1px 0.005837 -0.152730 -0.003569 -0.247939 -0.541827 0.002619 0C 1py 0.005181 0.036485 -0.003390 0.051543 -0.028698 0.002000 0C 3s 0.001340 0.189546 0.000480 -1.556021 -1.952490 0.001955 0C 2pz -0.216270 -0.022771 0.093459 -0.088738 -0.049410 -0.078403 0C 2px 0.013037 -0.291387 -0.004991 -0.779922 -1.011840 0.005686 0C 2py 0.010916 -0.090885 -0.004549 -0.774774 0.247431 0.004173 0C 1dz2 -0.083135 0.185440 0.026590 0.309076 0.458690 -0.022352 0C 1dxz -0.775391 -0.027936 0.338086 -0.027893 -0.120885 -0.208643 0C 1dyz 0.010698 0.043758 -0.101229 0.009827 -0.041812 0.005395 0C 1dx2y2 0.048158 -0.564755 -0.025660 -0.250419 -0.677531 0.013565 0C 1dxy 0.040696 0.499786 -0.012327 0.395434 -0.561849 0.011234 1C 1s -0.000015 0.032031 -0.000017 -0.079119 -0.061056 0.000085 1C 2s 0.000259 0.389613 -0.000246 -0.053540 0.192396 0.000018 1C 1pz 0.125888 -0.049411 0.007859 0.004091 -0.025530 0.012045 1C 1px -0.007846 -0.631936 0.000392 -0.120219 -0.488525 -0.000614 1C 1py -0.006745 -0.194527 0.000016 0.212934 0.088634 -0.000936 1C 3s -0.000885 -1.128701 0.000898 3.381530 1.662730 -0.003136 1C 2pz 0.165425 -0.037540 -0.097166 0.076482 -0.076257 0.085654 1C 2px -0.011231 0.060296 0.006971 -0.155341 -1.183503 -0.004827 1C 2py -0.007930 -0.773742 0.005734 1.626028 -0.059755 -0.005406 1C 1dz2 -0.072951 0.318268 0.080697 -0.655965 -0.514466 -0.027154 1C 1dxz -0.731381 -0.006399 0.476584 0.090347 0.056821 -0.280354 1C 1dyz 0.064400 -0.043058 0.316700 0.093683 -0.015652 0.026137 1C 1dx2y2 0.049070 0.365970 -0.013389 -0.079663 0.519651 0.018696 1C 1dxy 0.034504 0.090323 -0.044917 0.462682 -0.577591 0.013543 2N 1s -0.000002 -0.047580 0.000060 0.058373 0.001839 -0.000040 2N 2s 0.000270 -0.652284 0.000608 0.794825 0.066843 -0.000851 2N 1pz 0.102624 -0.001238 0.102796 0.017695 -0.009982 -0.004483 2N 1px -0.006632 0.000439 -0.006424 0.135377 -0.000364 0.000011 2N 1py -0.005639 -0.026146 -0.005388 0.174605 -0.187350 0.000368 2N 3s -0.000982 2.027373 -0.001814 -2.202872 -0.770618 0.002227 2N 2pz 0.325976 -0.067620 0.358480 0.151915 -0.046279 -0.051371 2N 2px -0.018840 -0.964072 -0.021022 1.245289 -0.169353 0.002261 2N 2py -0.019214 -0.159068 -0.017862 1.395436 -0.667469 0.002219 2N 1dz2 0.033794 -0.621899 0.119196 0.477690 0.126882 0.024791 2N 1dxz 0.034949 0.036356 0.606329 -0.090037 -0.024580 0.815025 2N 1dyz 0.317962 0.076755 0.569147 -0.042289 -0.027215 -0.676400 2N 1dx2y2 0.014927 -0.434409 -0.006732 -0.379154 0.012549 -0.086508 2N 1dxy -0.021628 -0.080715 -0.068075 -0.285476 -0.229742 -0.001179 3O 1s -0.000003 -0.001647 0.000009 -0.012396 -0.004703 0.000009 3O 2s 0.000144 -0.025063 -0.000014 0.448775 -0.092473 -0.000451 3O 1pz 0.035455 -0.000064 0.018189 -0.014193 -0.001305 -0.039012 3O 1px -0.002251 -0.006444 -0.001021 -0.258507 -0.027536 0.002674 3O 1py -0.001920 0.004965 -0.000967 0.035490 0.008225 0.002056 3O 3s -0.000804 0.163170 -0.000387 -0.628384 0.447001 0.000538 3O 2pz -0.166339 0.004219 -0.319422 0.007840 0.002055 -0.231073 3O 2px 0.010628 -0.006692 0.019839 0.314824 -0.140050 0.013947 3O 2py 0.009189 0.094397 0.016666 -0.215322 0.204838 0.012347 3O 1dz2 0.010861 0.113753 0.038542 0.084941 0.000078 0.076530 3O 1dxz 0.220684 -0.019817 0.602198 -0.017900 -0.022299 0.659812 3O 1dyz -0.138007 -0.033966 -0.285379 0.005754 -0.013562 0.055889 3O 1dx2y2 -0.021196 0.109220 -0.052582 -0.194942 -0.103603 -0.037607 3O 1dxy -0.003569 -0.275932 -0.013992 0.052554 -0.305467 -0.038869 4O 1s -0.000021 0.024713 -0.000021 0.008221 -0.004366 -0.000001 4O 2s -0.000305 -0.252230 0.000433 -0.006010 -0.234143 0.000262 4O 1pz 0.043469 0.008260 0.022666 0.004211 0.000373 0.037469 4O 1px -0.002566 -0.119462 -0.001275 0.019369 -0.015857 -0.002311 4O 1py -0.002505 0.292723 -0.001482 0.055590 0.025055 -0.002072 4O 3s 0.002210 -0.563737 -0.000258 -0.098475 0.830912 -0.000772 4O 2pz -0.265874 0.000404 -0.222807 -0.035474 0.008311 0.289744 4O 2px 0.016789 -0.106921 0.013626 -0.438411 0.361685 -0.018021 4O 2py 0.013493 0.139889 0.011925 -0.155577 -0.269302 -0.015017 4O 1dz2 0.008716 -0.021591 -0.023645 -0.033101 -0.096110 -0.036094 4O 1dxz -0.296268 -0.005634 -0.394957 0.015526 0.005499 0.266943 4O 1dyz 0.439135 0.014560 0.205078 0.046510 -0.016533 -0.699506 4O 1dx2y2 0.042019 -0.164433 0.035562 -0.238198 0.152171 -0.053821 4O 1dxy -0.011528 0.052616 0.008514 0.497220 -0.269375 0.029253 5H 1s -0.000016 0.228590 -0.000111 -0.026882 -0.329392 0.000341 5H 2s 0.000819 -0.218204 -0.000191 0.213120 0.231639 -0.000160 6H 1s -0.000502 -0.348128 0.000323 -0.178164 0.312935 -0.000275 6H 2s -0.000514 -0.063153 0.000327 -0.177346 -0.053028 -0.000006 7H 1s 0.000115 0.114129 -0.000593 0.368967 -0.234854 0.000129 7H 2s -0.000495 -0.084900 0.000298 0.130987 0.001279 -0.000089 72 73 74 75 2.86386 2.88796 3.04923 3.09239 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- 0C 1s 0.009532 -0.024069 -0.025953 -0.005838 0C 2s 0.183295 0.031633 0.231500 -0.019681 0C 1pz 0.007295 0.008551 0.025454 0.005020 0C 1px 0.070221 0.167560 0.464444 0.046401 0C 1py 0.056615 -0.034107 -0.060820 0.040034 0C 3s -0.742032 -0.194385 1.528214 0.447235 0C 2pz -0.044958 0.012272 0.045585 0.021037 0C 2px -0.285592 0.062197 0.713857 0.295682 0C 2py -0.521549 0.161486 0.031275 0.051538 0C 1dz2 0.052962 -0.170500 -0.172550 -0.019126 0C 1dxz 0.006854 0.025139 0.023905 0.024840 0C 1dyz -0.003156 -0.001416 -0.026070 0.017436 0C 1dx2y2 0.106043 0.200561 0.386035 0.087748 0C 1dxy 0.114234 -0.104739 -0.345629 0.325595 1C 1s -0.023951 0.013342 0.032450 -0.018588 1C 2s -0.070561 -0.155033 -0.046611 0.137864 1C 1pz 0.016278 0.006938 0.016072 0.017324 1C 1px 0.157752 0.111200 0.228952 0.144693 1C 1py 0.121817 0.002861 0.036926 0.157313 1C 3s 0.926435 -0.440641 -1.689591 -0.651454 1C 2pz 0.021395 -0.037158 0.051133 0.011524 1C 2px -0.247697 -0.894831 1.121053 0.265345 1C 2py 0.691052 0.339768 -0.342569 -0.091454 1C 1dz2 -0.096153 0.120304 0.209915 -0.079612 1C 1dxz 0.011871 -0.046656 -0.089554 0.038364 1C 1dyz 0.039720 -0.002601 0.001461 0.050376 1C 1dx2y2 -0.232460 -0.380786 -0.788977 -0.067405 1C 1dxy 0.296595 -0.187818 -0.337271 0.634083 2N 1s 0.096364 -0.007170 -0.022420 -0.005992 2N 2s -0.540592 -0.098551 0.045142 0.118514 2N 1pz -0.038637 0.017284 -0.000647 0.022788 2N 1px -0.314753 0.742208 -0.254607 0.265495 2N 1py -0.357429 -0.539479 0.284463 0.118527 2N 3s -5.129489 0.263254 0.824012 0.441539 2N 2pz -0.088434 0.073078 -0.044481 -0.030387 2N 2px -0.537449 3.386151 -0.949761 -0.048827 2N 2py -1.027167 -2.571390 0.268756 -0.513909 2N 1dz2 0.794693 -0.045896 -0.199822 -0.109464 2N 1dxz -0.093095 0.037348 -0.071395 0.006923 2N 1dyz -0.056141 -0.001609 0.015100 -0.097090 2N 1dx2y2 -0.206148 0.342100 -0.835125 0.809546 2N 1dxy 0.107937 0.200769 -0.767356 -1.027394 3O 1s -0.047225 0.036708 -0.014836 0.030222 3O 2s -0.655509 0.953839 0.046713 -0.115516 3O 1pz -0.009113 -0.000655 -0.006235 0.019236 3O 1px -0.160663 0.001335 -0.137541 0.307842 3O 1py 0.016384 -0.012994 0.043435 0.002133 3O 3s 2.946282 -3.994051 0.530946 -0.506800 3O 2pz -0.079256 0.130547 0.004882 0.038366 3O 2px -1.673357 2.031501 -0.223000 0.395429 3O 2py 0.461552 0.081716 0.352906 0.258727 3O 1dz2 -0.505094 0.451344 -0.042645 0.166987 3O 1dxz 0.083635 -0.094035 -0.024930 -0.071217 3O 1dyz -0.020275 0.001000 -0.039331 -0.013461 3O 1dx2y2 0.804117 -0.762160 0.070242 -0.508251 3O 1dxy -0.390969 0.038300 -0.633620 -0.400226 4O 1s -0.040302 -0.037880 0.038673 0.009418 4O 2s -0.724538 -0.982543 -0.016912 -0.141730 4O 1pz -0.001746 0.000337 0.005351 0.007329 4O 1px 0.040785 0.000820 -0.177109 -0.011613 4O 1py -0.079944 0.004113 0.305831 0.150765 4O 3s 3.042801 4.075228 -1.200275 0.163738 4O 2pz -0.017650 -0.061851 0.016657 0.029467 4O 2px 0.952370 0.693603 -0.268864 0.349094 4O 2py -1.438576 -1.963891 0.624432 0.146469 4O 1dz2 -0.475233 -0.467362 0.230509 0.042320 4O 1dxz -0.009349 -0.017475 0.013262 0.019848 4O 1dyz 0.023412 0.040848 -0.003933 -0.060245 4O 1dx2y2 -0.395973 -0.610263 0.212984 0.675449 4O 1dxy -0.672242 -0.561880 0.464291 -0.325096 5H 1s 0.088427 0.012961 -0.228680 0.204618 5H 2s 0.145200 0.411140 -0.070084 -0.094613 6H 1s -0.040130 0.056592 0.115957 -0.102538 6H 2s -0.161035 0.071579 -0.025675 0.102448 7H 1s 0.164760 -0.067048 -0.094401 0.083990 7H 2s 0.199340 -0.026402 0.011561 0.007843 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.311054 1 C : 0.057923 2 N : 0.429736 3 O : -0.367680 4 O : -0.382498 5 H : 0.187617 6 H : 0.180287 7 H : 0.205670 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.288200 s : 3.288200 pz : 0.897024 p : 2.993429 px : 1.027073 py : 1.069331 dz2 : 0.003787 d : 0.029425 dxz : 0.005577 dyz : 0.000141 dx2y2 : 0.008297 dxy : 0.011623 1 C s : 3.155541 s : 3.155541 pz : 1.033921 p : 2.743058 px : 0.882725 py : 0.826412 dz2 : 0.004080 d : 0.043478 dxz : 0.005452 dyz : 0.002506 dx2y2 : 0.009643 dxy : 0.021796 2 N s : 3.319775 s : 3.319775 pz : 1.147107 p : 3.097745 px : 0.952951 py : 0.997687 dz2 : 0.006119 d : 0.152745 dxz : 0.026978 dyz : 0.018029 dx2y2 : 0.046054 dxy : 0.055564 3 O s : 3.923181 s : 3.923181 pz : 1.409112 p : 4.406769 px : 1.149092 py : 1.848565 dz2 : 0.004441 d : 0.037730 dxz : 0.011811 dyz : 0.000257 dx2y2 : 0.012673 dxy : 0.008548 4 O s : 3.926115 s : 3.926115 pz : 1.432429 p : 4.418228 px : 1.688015 py : 1.297783 dz2 : 0.004431 d : 0.038156 dxz : 0.002496 dyz : 0.009559 dx2y2 : 0.009521 dxy : 0.012150 5 H s : 0.812383 s : 0.812383 6 H s : 0.819713 s : 0.819713 7 H s : 0.794330 s : 0.794330 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.200200 1 C : -0.103636 2 N : 0.251412 3 O : -0.210810 4 O : -0.218185 5 H : 0.158801 6 H : 0.156306 7 H : 0.166311 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.994494 s : 2.994494 pz : 0.900547 p : 3.142417 px : 1.116434 py : 1.125436 dz2 : 0.006068 d : 0.063289 dxz : 0.010324 dyz : 0.000227 dx2y2 : 0.020789 dxy : 0.025881 1 C s : 2.949390 s : 2.949390 pz : 1.021803 p : 3.053946 px : 1.073731 py : 0.958412 dz2 : 0.008843 d : 0.100300 dxz : 0.010910 dyz : 0.004616 dx2y2 : 0.026143 dxy : 0.049788 2 N s : 3.027410 s : 3.027410 pz : 1.092886 p : 3.358253 px : 1.122112 py : 1.143255 dz2 : 0.017989 d : 0.362924 dxz : 0.055118 dyz : 0.036710 dx2y2 : 0.114798 dxy : 0.138308 3 O s : 3.612029 s : 3.612029 pz : 1.404801 p : 4.519751 px : 1.293719 py : 1.821231 dz2 : 0.010820 d : 0.079030 dxz : 0.019104 dyz : 0.000497 dx2y2 : 0.032549 dxy : 0.016061 4 O s : 3.609752 s : 3.609752 pz : 1.429340 p : 4.529101 px : 1.695771 py : 1.403991 dz2 : 0.010867 d : 0.079332 dxz : 0.004413 dyz : 0.015105 dx2y2 : 0.022033 dxy : 0.026913 5 H s : 0.841199 s : 0.841199 6 H s : 0.843694 s : 0.843694 7 H s : 0.833689 s : 0.833689 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.3111 6.0000 -0.3111 3.8321 3.8321 -0.0000 1 C 5.9421 6.0000 0.0579 3.7853 3.7853 -0.0000 2 N 6.5703 7.0000 0.4297 3.9637 3.9637 -0.0000 3 O 8.3677 8.0000 -0.3677 1.9001 1.9001 -0.0000 4 O 8.3825 8.0000 -0.3825 1.9292 1.9292 0.0000 5 H 0.8124 1.0000 0.1876 0.9318 0.9318 0.0000 6 H 0.8197 1.0000 0.1803 0.9343 0.9343 0.0000 7 H 0.7943 1.0000 0.2057 0.9373 0.9373 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.9048 B( 0-C , 6-H ) : 0.9239 B( 0-C , 7-H ) : 0.9095 B( 1-C , 2-N ) : 0.8894 B( 1-C , 5-H ) : 0.9165 B( 2-N , 3-O ) : 1.5075 B( 2-N , 4-O ) : 1.5443 B( 3-O , 4-O ) : 0.2834 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 3 sec Total time .... 3.814 sec Sum of individual times .... 3.663 sec ( 96.0%) Fock matrix formation .... 3.268 sec ( 85.7%) XC integration .... 0.568 sec ( 17.4% of F) Basis function eval. .... 0.252 sec ( 44.4% of XC) Density eval. .... 0.094 sec ( 16.5% of XC) XC-Functional eval. .... 0.075 sec ( 13.2% of XC) XC-Potential eval. .... 0.123 sec ( 21.7% of XC) Diagonalization .... 0.001 sec ( 0.0%) Density matrix formation .... 0.000 sec ( 0.0%) Population analysis .... 0.001 sec ( 0.0%) Initial guess .... 0.001 sec ( 0.0%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.002 sec ( 0.1%) Grid generation .... 0.390 sec ( 10.2%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -282.940893930318 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment (+) Polarizability ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... Analytic (CP-SCF) GBWName ... optfreq.gbw Electron density file ... optfreq.scfp The origin for moment calculation is the CENTER OF MASS = ( 1.054660, 0.915190 0.114217) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 2.94411 2.29178 0.30413 Nuclear contribution : -3.97802 -3.41568 -0.42896 ----------------------------------------- Total Dipole Moment : -1.03391 -1.12389 -0.12483 ----------------------------------------- Magnitude (a.u.) : 1.53222 Magnitude (Debye) : 3.89458 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.392228 0.155592 0.111401 Rotational constants in MHz : 11758.686006 4664.538261 3339.712207 Dipole components along the rotational axes: x,y,z [a.u.] : -1.454376 0.482157 -0.000983 x,y,z [Debye]: -3.696730 1.225545 -0.002499 Transforming and storing MO dipole integrals ... done ... starting polarizability calculation Opening the Dipole integral file ... (optfreq.dmo.tmp) done Reading Dipole-MO integrals ... done Solving CP-SCF equations ... ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... optfreq.gbw Input Perturbation ... optfreq.cpv.tmp Wavefunction output ... optfreq.cpu.tmp Perturbation mode ... Real perturbation (singlet) Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-06 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 18 to 19... 75 DFT calculation ... on Exchange functional (SCF) ... B88 Exchange functional (CP-SCF) ... B88 X-Alpha parameter XAlpha (SCF) ... 0.666667 X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 Becke's b parameter XBeta (SCF) ... 0.004200 Becke's b parameter XBeta (CP-SCF) ... 0.004200 Correlation functional (SCF) ... LYP Correlation functional (CP-SCF) ... LYP LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 Variables per vector in CP-SCF ... 1083 Number of vectors sought ... 3 Recalculating density on grid ... done Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 1.942774719465 CP-SCF ITERATION 2: 0.082152698959 CP-SCF ITERATION 3: 0.010131719109 CP-SCF ITERATION 4: 0.000764791936 CP-SCF ITERATION 5: 0.000123242381 CP-SCF ITERATION 6: 0.000008943366 CP-SCF ITERATION 7: 0.000000421905 done Reading CP-SCF coefficients ... done Doing the polarizability tensor ... done Cleaning up ... done ------------------------- THE POLARIZABILITY TENSOR ------------------------- The raw cartesian tensor (atomic units): 51.95446 1.82279 2.43944 1.82279 35.84294 1.26524 2.43944 1.26524 14.31083 diagonalized tensor: 14.09284 35.68399 52.33140 -0.06168 -0.11792 -0.99111 -0.05281 0.99199 -0.11474 0.99670 0.04526 -0.06741 Isotropic polarizability : 34.03608 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES ---------------------------------------------------------------------------- Number of atoms ... 8 Central differences ... used Number of displacements ... 48 Numerical increment ... 5.000e-03 bohr IR-spectrum generation ... on Raman-spectrum generation ... on Polarizability calculation ... 1 Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >optfreq.lastscf Integral program output ... >optfreq.lastint Gradient program output ... >optfreq.lastgrad Dipole moment program output ... >optfreq.lastmom AutoCI program output ... >optfreq.lastautoci <<< Energy and Gradient at the input geometry >>> <<< Energy and Gradient at displaced geometries >>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> ----------------------- 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: 116.86 cm**-1 7: 328.85 cm**-1 8: 540.46 cm**-1 9: 553.20 cm**-1 10: 656.83 cm**-1 11: 821.89 cm**-1 12: 902.51 cm**-1 13: 975.14 cm**-1 14: 1004.25 cm**-1 15: 1087.41 cm**-1 16: 1296.37 cm**-1 17: 1404.84 cm**-1 18: 1425.10 cm**-1 19: 1641.38 cm**-1 20: 1720.12 cm**-1 21: 3192.20 cm**-1 22: 3269.96 cm**-1 23: 3289.87 cm**-1 ------------ NORMAL MODES ------------ These modes are the cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 0.011602 -0.063119 -0.002621 0.285866 -0.036048 0.000934 1 0.009752 -0.277792 -0.001375 0.076017 -0.078452 0.000752 2 -0.192790 -0.018124 0.028326 0.021881 -0.006432 -0.018698 3 -0.016036 -0.051596 0.004886 0.226679 -0.044736 -0.016289 4 -0.013333 0.104795 0.005343 -0.021575 -0.321756 -0.013691 5 0.257716 0.001562 -0.091127 0.012049 -0.019821 0.264067 6 -0.003346 -0.032430 0.011140 -0.168760 -0.067858 0.023841 7 -0.002657 0.104383 0.008635 0.054385 -0.008251 0.020630 8 0.053506 0.003235 -0.169107 -0.009422 -0.005545 -0.379987 9 0.011232 -0.056122 -0.003216 -0.224055 -0.080248 -0.005976 10 0.009390 -0.127276 -0.002636 -0.255142 0.161211 -0.005778 11 -0.180300 -0.009683 0.066135 -0.026884 0.003784 0.100874 12 -0.005336 0.175776 -0.005472 -0.079345 0.197705 -0.006297 13 -0.004588 0.215194 -0.005570 0.127185 0.129230 -0.005131 14 0.091474 0.022174 0.088814 0.002939 0.019590 0.094556 15 -0.040367 0.075128 -0.029923 0.418724 0.090514 0.026979 16 -0.034292 0.194260 -0.024263 0.123438 -0.230641 0.023222 17 0.654064 0.013898 0.453704 0.038680 -0.004742 -0.428451 18 0.008440 0.280772 -0.042109 0.027915 -0.572763 0.041014 19 0.005594 -0.498965 -0.037728 0.249730 0.264825 0.035486 20 -0.126969 -0.008058 0.692823 0.022931 -0.020093 -0.671309 21 0.037672 -0.437502 0.028131 0.606684 0.523517 -0.021507 22 0.032071 -0.479847 0.024968 0.253323 0.239330 -0.018052 23 -0.634392 -0.051711 -0.507690 0.045071 0.043725 0.354410 12 13 14 15 16 17 0 0.106697 0.006928 -0.007045 -0.042559 -0.063539 -0.019464 1 0.124121 0.005804 -0.005811 -0.120088 0.085087 0.006155 2 0.013278 -0.109477 0.112442 -0.008938 0.000497 -0.000821 3 0.060097 -0.005637 -0.000370 -0.002823 0.016984 -0.071847 4 0.122225 -0.005000 -0.000771 0.187264 -0.100413 0.029975 5 0.010877 0.090433 0.008197 0.009804 -0.004238 -0.002765 6 -0.161490 -0.001122 -0.000912 -0.017869 -0.016162 -0.201080 7 -0.226759 -0.000951 -0.000606 -0.036176 0.009215 -0.274833 8 -0.022351 0.019188 0.015832 -0.002871 -0.000487 -0.027186 9 -0.227709 0.000187 0.000196 -0.015117 0.017399 0.233085 10 0.169066 0.000076 -0.000042 0.022755 -0.003745 0.011818 11 -0.005030 -0.002434 -0.001739 0.000240 0.000906 0.015099 12 0.236006 0.000258 0.000097 0.043517 0.005692 -0.063413 13 -0.129493 0.000490 0.000370 -0.094154 -0.013174 0.190000 14 0.007723 -0.005537 -0.004005 -0.002357 -0.000379 0.006223 15 -0.139375 0.040112 0.030733 0.406713 0.779100 0.163928 16 -0.009425 0.034557 0.025891 0.485449 0.423372 0.211912 17 -0.012475 -0.665019 -0.501063 0.049349 0.070105 0.020815 18 0.672397 -0.045154 0.015160 -0.517058 0.048662 0.516963 19 -0.231749 -0.038456 0.013331 0.187707 0.003588 -0.314528 20 0.027296 0.728116 -0.247923 -0.020917 0.003665 0.015358 21 -0.408148 -0.001816 0.050512 0.448639 -0.414942 0.508279 22 -0.171300 -0.001444 0.042427 0.162336 -0.103872 0.287877 23 -0.034802 0.023715 -0.817332 0.034743 -0.030786 0.045885 18 19 20 21 22 23 0 0.012943 -0.266572 0.365599 0.067255 -0.013706 -0.003790 1 -0.013040 0.000769 -0.012265 0.003641 0.034007 -0.093835 2 0.000121 -0.016453 0.022050 0.004421 0.000938 -0.005151 3 0.128107 0.212553 -0.386209 -0.002404 0.052399 0.018512 4 0.039618 0.039563 -0.009374 -0.006767 -0.066042 -0.024374 5 0.009996 0.015257 -0.024250 -0.000520 -0.000253 -0.000154 6 -0.065497 0.532935 0.149217 -0.000074 0.001565 0.001567 7 -0.094866 -0.381557 -0.119149 -0.001154 0.000627 -0.000239 8 -0.009142 0.012698 0.002876 -0.000059 0.000128 0.000083 9 0.052157 -0.311715 -0.046848 0.000267 -0.000851 -0.000429 10 0.002732 0.041199 0.020527 0.000132 0.000082 0.000141 11 0.003416 -0.017179 -0.001851 0.000029 -0.000053 -0.000015 12 -0.018462 -0.148718 -0.047729 -0.000484 -0.000092 -0.000533 13 0.066263 0.262704 0.072620 0.000183 0.000514 0.000318 14 0.002370 0.004831 0.000931 -0.000031 0.000020 -0.000016 15 -0.146808 0.275611 0.143091 -0.060852 -0.538220 -0.196099 16 -0.160309 0.010300 0.435479 0.087377 0.763472 0.273297 17 -0.017363 0.017730 0.031826 0.000866 0.007247 0.002389 18 -0.622169 0.106768 -0.219249 -0.388455 -0.079463 0.348882 19 0.374981 -0.276688 0.415565 -0.622576 -0.129207 0.545918 20 -0.019175 -0.007632 0.007010 -0.057017 -0.011922 0.050549 21 -0.536392 0.163710 -0.250617 -0.318951 0.149841 -0.334717 22 -0.308230 0.264297 -0.415968 0.583491 -0.270730 0.585349 23 -0.048811 0.023688 -0.037990 0.010520 -0.004756 0.009613 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 116.86 0.879646 ( -0.078111 -0.084128 0.930842) 7: 328.85 1.024461 ( -0.971633 -0.271205 -0.082687) 8: 540.46 0.211130 ( -0.071612 0.049182 -0.451201) 9: 553.20 5.317052 ( 2.150761 0.810346 0.186059) 10: 656.83 8.864729 ( -0.913337 -2.826893 -0.198036) 11: 821.89 19.062438 ( 0.312985 0.195702 -4.350423) 12: 902.51 29.845369 ( -3.348182 -4.292085 -0.461582) 13: 975.14 0.024368 ( -0.101389 0.000127 0.118692) 14: 1004.25 57.194139 ( 0.461395 0.368064 -7.539614) 15: 1087.41 7.547327 ( -1.821156 2.056858 0.007393) 16: 1296.37 5.984403 ( -2.207205 1.052649 -0.067661) 17: 1404.84 88.042153 ( -5.861907 -7.288126 -0.750612) 18: 1425.10 78.169423 ( -7.251264 -5.006213 -0.725549) 19: 1641.38 197.542517 ( 10.911710 -8.856371 0.204470) 20: 1720.12 20.032323 ( 4.104377 -1.777899 0.159656) 21: 3192.20 1.506956 ( -0.146490 1.217233 0.061968) 22: 3269.96 1.289114 ( -0.835954 -0.763004 -0.090111) 23: 3289.87 0.959163 ( -0.951443 0.222735 -0.065633) -------------- RAMAN SPECTRUM -------------- Mode freq (cm**-1) Activity Depolarization ------------------------------------------------------------------- 6: 116.86 3.332348 0.750000 7: 328.85 1.750294 0.524105 8: 540.46 4.493299 0.749971 9: 553.20 3.348556 0.426544 10: 656.83 0.846172 0.742703 11: 821.89 6.062163 0.749969 12: 902.51 4.702599 0.245716 13: 975.14 0.697441 0.749978 14: 1004.25 0.207459 0.749775 15: 1087.41 8.225135 0.736379 16: 1296.37 7.469899 0.584863 17: 1404.84 16.541789 0.172594 18: 1425.10 38.964620 0.267478 19: 1641.38 5.665758 0.381019 20: 1720.12 35.511652 0.215214 21: 3192.20 76.230284 0.135949 22: 3269.96 75.396111 0.364205 23: 3289.87 41.337227 0.513865 The first frequency considered to be a vibration is 6 The total number of vibrations considered is 18 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 73.05 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 116.86 E(vib) ... 0.44 freq. 328.85 E(vib) ... 0.24 freq. 540.46 E(vib) ... 0.12 freq. 553.20 E(vib) ... 0.12 freq. 656.83 E(vib) ... 0.08 freq. 821.89 E(vib) ... 0.05 freq. 902.51 E(vib) ... 0.03 freq. 975.14 E(vib) ... 0.03 freq. 1004.25 E(vib) ... 0.02 freq. 1087.41 E(vib) ... 0.02 freq. 1296.37 E(vib) ... 0.01 freq. 1404.84 E(vib) ... 0.00 freq. 1425.10 E(vib) ... 0.00 freq. 1641.38 E(vib) ... 0.00 freq. 1720.12 E(vib) ... 0.00 freq. 3192.20 E(vib) ... 0.00 freq. 3269.96 E(vib) ... 0.00 freq. 3289.87 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 ... -282.94089393 Eh Zero point energy ... 0.05519370 Eh 34.63 kcal/mol Thermal vibrational correction ... 0.00186183 Eh 1.17 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 -282.88100586 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00469438 Eh 2.95 kcal/mol Non-thermal (ZPE) correction 0.05519370 Eh 34.63 kcal/mol ----------------------------------------------------------------------- Total correction 0.05988807 Eh 37.58 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -282.88100586 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -282.88006165 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. 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: 0.392228 0.155592 0.111401 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 ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00303656 Eh 1.91 kcal/mol Rotational entropy ... 0.01186704 Eh 7.45 kcal/mol Translational entropy ... 0.01842652 Eh 11.56 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03333011 Eh 20.91 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12 : -------------------------------------------------------- | sn= 1 | S(rot)= 0.01186704 Eh 7.45 kcal/mol| | sn= 2 | S(rot)= 0.01121258 Eh 7.04 kcal/mol| | sn= 3 | S(rot)= 0.01082975 Eh 6.80 kcal/mol| | sn= 4 | S(rot)= 0.01055812 Eh 6.63 kcal/mol| | sn= 5 | S(rot)= 0.01034744 Eh 6.49 kcal/mol| | sn= 6 | S(rot)= 0.01017529 Eh 6.39 kcal/mol| | sn= 7 | S(rot)= 0.01002975 Eh 6.29 kcal/mol| | sn= 8 | S(rot)= 0.00990367 Eh 6.21 kcal/mol| | sn= 9 | S(rot)= 0.00979246 Eh 6.14 kcal/mol| | sn=10 | S(rot)= 0.00969298 Eh 6.08 kcal/mol| | sn=11 | S(rot)= 0.00960299 Eh 6.03 kcal/mol| | sn=12 | S(rot)= 0.00952084 Eh 5.97 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -282.88006165 Eh Total entropy correction ... -0.03333011 Eh -20.91 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -282.91339176 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.02750217 Eh 17.26 kcal/mol Total Time for Numerical Frequencies : 702.665 sec Timings for individual modules: Sum of individual times ... 132.216 sec (= 2.204 min) GTO integral calculation ... 2.349 sec (= 0.039 min) 1.8 % SCF iterations ... 85.007 sec (= 1.417 min) 64.3 % Solution of CP-SCF eqns. ... 11.551 sec (= 0.193 min) 8.7 % SCF Gradient evaluation ... 33.043 sec (= 0.551 min) 25.0 % Geometry relaxation ... 0.266 sec (= 0.004 min) 0.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 13 minutes 45 seconds 42 msec