***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of molecular theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute for Chemical Energy Conversion # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 3.0.1 - RELEASE - With contributions from (in alphabetic order): Ute Becker : Parallelization Dmytro Bykov : SCF Hessian Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Extrapolation schemes; parallel MDCI Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS Christoph Reimann : Effective Core Potentials Michael Roemelt : Restricted open shell CIS Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD Barbara Sandhoefer : DKH picture change effects Igor Schapiro : Molecular dynamics Kantharuban Sivalingam : CASSCF convergence, NEVPT2 Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization, DFT functionals, gCP Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). Your calculation utilizes pol. fcns from basis: Ahlrichs polarization Cite in your paper: H - Kr: R. Ahlrichs and coworkers, unpublished ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: The RI method has been chosen with no auxiliary basis (AUX or GTOAUX in BASIS block) Standard TZV/J expansion basis used (GTOAUX=TZV_J) Now building the actual basis set WARNING: The environment variable RSH_COMMAND is not set! ===> : All Displacements for the Numerical Hessian calculation will be started on localhost INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = a2mNm.inp | 1> # DFT Calculation with the PBE XC-Functional | 2> # Geometry Optimization is done to minimize the energy | 3> # Polarizability properties together with the | 4> # numerical frequencies deliver the Raman spectra | 5> | 6> ! UKS PBE TZVP # Restricted Kohn-Sham Method | 7> ! Direct # Avoid writting all integrals | 8> ! PModel # Initial density Guess | 9> ! XYZFile # Type of Coordinates | 10> ! TightSCF # SCF threshold criteria | 11> ! PAL8 # Number of CPU's | 12> | 13> ! Opt # Geometry Optimization Run | 14> ! NumFreq # Alternative Anfreq (no absorbance) | 15> | 16> # Turn on the Tensor calculation | 17> # for the Raman spectrum | 18> %elprop Polar 1 | 19> Tol 1e-7 | 20> end | 21> | 22> | 23> %method | 24> Grid 2 # Lebedev 110 points (default for SCF iterations) | 25> FinalGrid 4 # Lebedev 302 points (default for FinalGrid) | 26> end | 27> | 28> %output | 29> Print [ P_Hirshfeld ] 1 # Hirshfeld Charge Population | 30> Print [ P_Mayer ] 1 # Mayer Bond Orders | 31> end | 32> | 33> | 34> # Coordinate type Charge Multiplicity | 35> * xyz 0 1 | 36> C -0.07111139535455 -0.23456319524009 0.04166667410335 | 37> C 1.43820115029938 0.04349391254786 0.04093902351991 | 38> S -1.13707229677666 0.63990488345411 -1.18608437168887 | 39> H -1.12123503157194 1.85079232751054 -0.56457630858076 | 40> N 1.92705018613483 0.70041095711268 -1.04281894832445 | 41> C 3.33725354559523 0.99042981846096 -1.21605841992333 | 42> O 2.11828453241166 -0.35907304196589 0.98565484907322 | 43> H 3.73870212071103 0.49196534926611 -2.11164945297276 | 44> H 3.86537219402227 0.61240787469196 -0.33178675561811 | 45> H 3.51268886376696 2.07330561977420 -1.30343530753817 | 46> H -0.44337639604187 -0.05836310115570 1.05772137599763 | 47> H -0.21085100196262 -1.30486663823052 -0.16900252073120 | 48> H 1.24999352876628 0.97745523377379 -1.75396983731646 | 49> * | 50> | 51> | 52> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Redundant Internals Initial Hessian InHess .... Almoef's Model Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in new redundant internal coordinates Making redundant internal coordinates ... (new redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done Small eigenvalue found = 2.936e-02 The first mode is .... 17 The number of degrees of freedom .... 33 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.5347 0.367164 2. B(S 2,C 0) 1.8462 0.315296 3. B(H 3,S 2) 1.3612 0.358561 4. B(N 4,C 1) 1.3583 0.628655 5. B(C 5,N 4) 1.4501 0.448731 6. B(O 6,C 1) 1.2317 1.001032 7. B(H 7,C 5) 1.1008 0.346121 8. B(H 8,C 5) 1.0972 0.350760 9. B(H 9,C 5) 1.1005 0.346514 10. B(H 10,C 0) 1.0964 0.351790 11. B(H 11,C 0) 1.0998 0.347426 12. B(H 12,N 4) 1.0202 0.416729 13. A(C 1,C 0,H 11) 107.5296 0.321505 14. A(C 1,C 0,S 2) 118.7966 0.370449 15. A(S 2,C 0,H 10) 110.1294 0.330077 16. A(C 1,C 0,H 10) 107.7732 0.322163 17. A(H 10,C 0,H 11) 106.9056 0.288154 18. A(S 2,C 0,H 11) 105.0833 0.329397 19. A(N 4,C 1,O 6) 124.8423 0.468471 20. A(C 0,C 1,N 4) 116.2274 0.393914 21. A(C 0,C 1,O 6) 118.9101 0.427771 22. A(C 0,S 2,H 3) 96.3731 0.354704 23. A(C 5,N 4,H 12) 120.5162 0.337515 24. A(C 1,N 4,H 12) 116.6564 0.357222 25. A(C 1,N 4,C 5) 122.8220 0.405453 26. A(N 4,C 5,H 7) 111.1797 0.330099 27. A(H 8,C 5,H 9) 109.0441 0.287903 28. A(H 7,C 5,H 9) 108.8354 0.287305 29. A(N 4,C 5,H 9) 111.1813 0.330161 30. A(H 7,C 5,H 8) 108.9151 0.287852 31. A(N 4,C 5,H 8) 107.6327 0.330826 32. D(N 4,C 1,C 0,H 11) 105.6293 0.010106 33. D(N 4,C 1,C 0,S 2) -13.3852 0.010106 34. D(O 6,C 1,C 0,H 10) 42.1127 0.010106 35. D(N 4,C 1,C 0,H 10) -139.4418 0.010106 36. D(O 6,C 1,C 0,H 11) -72.8162 0.010106 37. D(O 6,C 1,C 0,S 2) 168.1694 0.010106 38. D(H 3,S 2,C 0,C 1) -74.9686 0.003078 39. D(H 3,S 2,C 0,H 11) 164.7593 0.003078 40. D(H 3,S 2,C 0,H 10) 49.9533 0.003078 41. D(H 12,N 4,C 1,O 6) 179.9665 0.032072 42. D(H 12,N 4,C 1,C 0) 1.6246 0.032072 43. D(C 5,N 4,C 1,O 6) 0.8121 0.032072 44. D(C 5,N 4,C 1,C 0) -177.5298 0.032072 45. D(H 7,C 5,N 4,H 12) -61.3143 0.017176 46. D(H 7,C 5,N 4,C 1) 117.8085 0.017176 47. D(H 9,C 5,N 4,H 12) 60.1164 0.017176 48. D(H 9,C 5,N 4,C 1) -120.7608 0.017176 49. D(H 8,C 5,N 4,H 12) 179.4803 0.017176 50. D(H 8,C 5,N 4,C 1) -1.3970 0.017176 ----------------------------------------------------------------- Number of atoms .... 13 Number of degrees of freedom .... 50 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.071111 -0.234563 0.041667 C 1.438201 0.043494 0.040939 S -1.137072 0.639905 -1.186084 H -1.121235 1.850792 -0.564576 N 1.927050 0.700411 -1.042819 C 3.337254 0.990430 -1.216058 O 2.118285 -0.359073 0.985655 H 3.738702 0.491965 -2.111649 H 3.865372 0.612408 -0.331787 H 3.512689 2.073306 -1.303435 H -0.443376 -0.058363 1.057721 H -0.210851 -1.304867 -0.169003 H 1.249994 0.977455 -1.753970 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.134381062221099 -0.443260200101271 0.078738602966680 1 C 6.0000 0 12.011 2.717806299556344 0.082191583208177 0.077363542642791 2 S 16.0000 0 32.060 -2.148755235376716 1.209244981487064 -2.241374634216025 3 H 1.0000 0 1.008 -2.118827141429515 3.497490629757608 -1.066894604917851 4 N 7.0000 0 14.007 3.641597098116800 1.323584890140628 -1.970642219596989 5 C 6.0000 0 12.011 6.306495240632663 1.871641111760557 -2.298017376504101 6 O 8.0000 0 15.999 4.002977639979473 -0.678549711389545 1.862617727319871 7 H 1.0000 0 1.008 7.065123104454440 0.929679777491864 -3.990439156963140 8 H 1.0000 0 1.008 7.304494852376410 1.157283165424568 -0.626986102980486 9 H 1.0000 0 1.008 6.638019946194571 3.917979813293103 -2.463135764530564 10 H 1.0000 0 1.008 -0.837859962764141 -0.110290277510616 1.998803726629868 11 H 1.0000 0 1.008 -0.398450648772244 -2.465840587546181 -0.319368480124317 12 H 1.0000 0 1.008 2.362145438542085 1.847122700000437 -3.314522639686521 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.534712 0.000 0.000 S 1 2 0 1.846169 118.797 0.000 H 3 1 2 1.361165 96.373 285.031 N 2 1 3 1.358324 116.227 346.615 C 5 2 1 1.450102 122.822 182.470 O 2 1 3 1.231691 118.910 168.169 H 6 5 2 1.100777 111.180 117.808 H 6 5 2 1.097154 107.633 358.603 H 6 5 2 1.100469 111.181 239.239 H 1 2 3 1.096355 107.773 233.943 H 1 2 3 1.099754 107.530 119.014 H 5 2 1 1.020243 116.656 1.625 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.900185 0.000 0.000 S 1 2 0 3.488754 118.797 0.000 H 3 1 2 2.572230 96.373 285.031 N 2 1 3 2.566861 116.227 346.615 C 5 2 1 2.740296 122.822 182.470 O 2 1 3 2.327558 118.910 168.169 H 6 5 2 2.080168 111.180 117.808 H 6 5 2 2.073320 107.633 358.603 H 6 5 2 2.079585 111.181 239.239 H 1 2 3 2.071811 107.773 233.943 H 1 2 3 2.078233 107.530 119.014 H 5 2 1 1.927979 116.656 1.625 --------------------- BASIS SET INFORMATION --------------------- There are 5 groups of distinct atoms Group 1 Type C : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Group 2 Type S : 14s9p1d contracted to 5s4p1d pattern {73211/6111/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Group 5 Type O : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2S basis set group => 2 Atom 3H basis set group => 3 Atom 4N basis set group => 4 Atom 5C basis set group => 1 Atom 6O basis set group => 5 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type C : 9s3p3d1f contracted to 7s3p3d1f pattern {3111111/111/111/1} Group 2 Type S : 12s6p5d1f1g contracted to 5s3p2d1f1g pattern {81111/411/41/1/1} Group 3 Type H : 4s2p contracted to 3s2p pattern {211/11} Group 4 Type N : 9s3p3d1f contracted to 7s3p3d1f pattern {3111111/111/111/1} Group 5 Type O : 9s3p3d1f contracted to 7s3p3d1f pattern {3111111/111/111/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2S basis set group => 2 Atom 3H basis set group => 3 Atom 4N basis set group => 4 Atom 5C basis set group => 1 Atom 6O basis set group => 5 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 156 # of primitive gaussian functions ... 272 # of contracted shells ... 83 # of contracted basis functions ... 159 Highest angular momentum ... 2 Maximum contraction depth ... 7 Auxiliary gaussian basis set: # of primitive gaussian shells ... 147 # of primitive gaussian functions ... 341 # of contracted shells ... 117 # of contracted aux-basis functions ... 293 Highest angular momentum ... 4 Maximum contraction depth ... 8 Ratio of auxiliary to basis functions ... 1.84 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.001 sec) 3225 of 3486 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.002 sec) Storage of shell pair data ... done ( 0.002 sec) Shell pair data done in ( 0.005 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.527 sec ( 0.009 min) One electron matrix time ... 0.070 sec ( 0.001 min) = 13.3% Schwartz matrix evaluation time ... 0.300 sec ( 0.005 min) = 56.9% Two index repulsion integral time ... 0.111 sec ( 0.002 min) = 21.0% Cholesky decomposition of V ... 0.007 sec ( 0.000 min) = 1.4% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 Correlation Functional Correlation .... PBE LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 293 General Settings: Integral files IntName .... a2mNm Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 56 Basis Dimension Dim .... 159 Nuclear Repulsion ENuc .... 290.2555597082 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.373e-04 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.025 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14851 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14851 Total number of batches ... 240 Average number of points per batch ... 61 Average number of grid points per atom ... 1142 Average number of shells per batch ... 66.65 (80.30%) Average number of basis functions per batch ... 134.06 (84.32%) Average number of large shells per batch ... 56.42 (84.66%) Average number of large basis fcns per batch ... 114.10 (85.11%) Maximum spatial batch extension ... 2.67, 5.09, 4.08 au Average spatial batch extension ... 0.19, 0.21, 0.20 au Time for grid setup = 0.113 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.0 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 55.990607818 EX = -56.972654036 EC = -1.937843082 EX+EC = -58.910497118 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.4 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.1570753147 0.000000000000 0.07466142 0.00155692 0.2902137 0.7000 1 -646.2516862504 -0.094610935647 0.05104435 0.00101054 0.0769953 0.7000 ***Turning on DIIS*** 2 -646.2768808051 -0.025194554688 0.03928348 0.00102295 0.0226668 0.0000 3 -646.3288134126 -0.051932607512 0.04936237 0.00084239 0.0506665 0.0000 4 -646.3376482580 -0.008834845441 0.00664720 0.00019149 0.0323434 0.0000 5 -646.3397304401 -0.002082182115 0.00267768 0.00007048 0.0031223 0.0000 6 -646.3398137294 -0.000083289315 0.00072765 0.00002599 0.0014279 0.0000 7 -646.3398226153 -0.000008885875 0.00080772 0.00001961 0.0004534 0.0000 8 -646.3398236573 -0.000001041938 0.00015618 0.00000423 0.0002407 0.0000 9 -646.3398238274 -0.000000170160 0.00011945 0.00000266 0.0001208 0.0000 10 -646.3398238852 -0.000000057833 0.00006185 0.00000115 0.0001075 0.0000 11 -646.3398239071 -0.000000021814 0.00000690 0.00000023 0.0000138 0.0000 12 -646.3398239042 0.000000002904 0.00000241 0.00000010 0.0000116 0.0000 13 -646.3398239062 -0.000000002008 0.00000202 0.00000004 0.0000027 0.0000 14 -646.3398239094 -0.000000003269 0.00000052 0.00000001 0.0000011 0.0000 ***DIIS convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57519 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57519 Total number of batches ... 905 Average number of points per batch ... 63 Average number of grid points per atom ... 4425 Average number of shells per batch ... 63.97 (77.08%) Average number of basis functions per batch ... 129.02 (81.14%) Average number of large shells per batch ... 53.70 (83.93%) Average number of large basis fcns per batch ... 108.25 (83.91%) Maximum spatial batch extension ... 15.06, 16.64, 15.36 au Average spatial batch extension ... 0.20, 0.21, 0.20 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000149566 Integrated number of electrons ... 56.000006655 Previous integrated no of electrons ... 55.997862066 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -646.33997348 Eh -17587.80482 eV Components: Nuclear Repulsion : 290.25555971 Eh 7898.25532 eV Electronic Energy : -936.59553318 Eh -25486.06014 eV One Electron Energy: -1462.87084603 Eh -39806.73946 eV Two Electron Energy: 526.27531285 Eh 14320.67931 eV Virial components: Potential Energy : -1290.49222395 Eh -35116.07868 eV Kinetic Energy : 644.15225048 Eh 17528.27386 eV Virial Ratio : 2.00339628 DFT components: N(Alpha) : 28.000003327624 electrons N(Beta) : 28.000003327624 electrons N(Total) : 56.000006655248 electrons E(X) : -57.639432472334 Eh E(C) : -1.942078503070 Eh E(XC) : -59.581510975403 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.1175e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.4480e-07 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.6752e-09 Tolerance : 5.0000e-09 Last DIIS Error ... 4.5877e-07 Tolerance : 5.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -88.101793 -2397.3717 1 1.0000 -18.716517 -509.3023 2 1.0000 -14.018647 -381.4668 3 1.0000 -9.981134 -271.6005 4 1.0000 -9.934505 -270.3316 5 1.0000 -9.918330 -269.8915 6 1.0000 -7.697054 -209.4475 7 1.0000 -5.719459 -155.6344 8 1.0000 -5.716537 -155.5549 9 1.0000 -5.710833 -155.3997 10 1.0000 -0.949911 -25.8484 11 1.0000 -0.849563 -23.1178 12 1.0000 -0.734075 -19.9752 13 1.0000 -0.653179 -17.7739 14 1.0000 -0.609358 -16.5815 15 1.0000 -0.530173 -14.4267 16 1.0000 -0.470404 -12.8003 17 1.0000 -0.437408 -11.9025 18 1.0000 -0.415169 -11.2973 19 1.0000 -0.396764 -10.7965 20 1.0000 -0.372782 -10.1439 21 1.0000 -0.364402 -9.9159 22 1.0000 -0.349106 -9.4997 23 1.0000 -0.326019 -8.8714 24 1.0000 -0.315328 -8.5805 25 1.0000 -0.239502 -6.5172 26 1.0000 -0.226201 -6.1552 27 1.0000 -0.208311 -5.6684 28 0.0000 -0.030958 -0.8424 29 0.0000 -0.022474 -0.6116 30 0.0000 0.003438 0.0936 31 0.0000 0.021844 0.5944 32 0.0000 0.045854 1.2478 33 0.0000 0.056023 1.5245 34 0.0000 0.083768 2.2794 35 0.0000 0.089647 2.4394 36 0.0000 0.094870 2.5815 37 0.0000 0.109154 2.9702 38 0.0000 0.126760 3.4493 39 0.0000 0.146459 3.9854 40 0.0000 0.175797 4.7837 41 0.0000 0.182407 4.9635 42 0.0000 0.190799 5.1919 43 0.0000 0.196890 5.3577 44 0.0000 0.224075 6.0974 45 0.0000 0.236256 6.4288 46 0.0000 0.244349 6.6491 47 0.0000 0.266376 7.2485 48 0.0000 0.281973 7.6729 49 0.0000 0.306687 8.3454 50 0.0000 0.312960 8.5161 51 0.0000 0.347736 9.4624 52 0.0000 0.359299 9.7770 53 0.0000 0.363608 9.8943 54 0.0000 0.371400 10.1063 55 0.0000 0.381055 10.3690 56 0.0000 0.400926 10.9098 57 0.0000 0.407940 11.1006 58 0.0000 0.410327 11.1656 59 0.0000 0.422268 11.4905 60 0.0000 0.428170 11.6511 61 0.0000 0.457745 12.4559 62 0.0000 0.482434 13.1277 63 0.0000 0.492615 13.4047 64 0.0000 0.511292 13.9130 65 0.0000 0.541684 14.7400 66 0.0000 0.556860 15.1529 67 0.0000 0.585862 15.9421 68 0.0000 0.597529 16.2596 69 0.0000 0.659094 17.9349 70 0.0000 0.662015 18.0144 71 0.0000 0.689883 18.7727 72 0.0000 0.728021 19.8105 73 0.0000 0.778343 21.1798 74 0.0000 0.820327 22.3222 75 0.0000 0.884506 24.0686 76 0.0000 0.906423 24.6650 77 0.0000 1.098947 29.9039 78 0.0000 1.118088 30.4247 79 0.0000 1.178103 32.0578 80 0.0000 1.221216 33.2310 81 0.0000 1.230625 33.4870 82 0.0000 1.247484 33.9458 83 0.0000 1.265444 34.4345 84 0.0000 1.284482 34.9525 85 0.0000 1.310147 35.6509 86 0.0000 1.316101 35.8129 87 0.0000 1.331894 36.2427 88 0.0000 1.380962 37.5779 89 0.0000 1.442943 39.2645 90 0.0000 1.448963 39.4283 91 0.0000 1.460407 39.7397 92 0.0000 1.485694 40.4278 93 0.0000 1.494943 40.6795 94 0.0000 1.500045 40.8183 95 0.0000 1.513415 41.1821 96 0.0000 1.540819 41.9278 97 0.0000 1.600521 43.5524 98 0.0000 1.636986 44.5447 99 0.0000 1.680091 45.7176 100 0.0000 1.695890 46.1475 101 0.0000 1.700781 46.2806 102 0.0000 1.719756 46.7969 103 0.0000 1.725364 46.9496 104 0.0000 1.728453 47.0336 105 0.0000 1.746915 47.5360 106 0.0000 1.786731 48.6194 107 0.0000 1.849682 50.3324 108 0.0000 1.858977 50.5853 109 0.0000 1.898963 51.6734 110 0.0000 1.936663 52.6993 111 0.0000 2.001345 54.4594 112 0.0000 2.062728 56.1297 113 0.0000 2.075458 56.4761 114 0.0000 2.109680 57.4073 115 0.0000 2.133757 58.0625 116 0.0000 2.183696 59.4214 117 0.0000 2.208017 60.0832 118 0.0000 2.233190 60.7682 119 0.0000 2.256577 61.4046 120 0.0000 2.278838 62.0103 121 0.0000 2.285191 62.1832 122 0.0000 2.328503 63.3618 123 0.0000 2.356135 64.1137 124 0.0000 2.407913 65.5226 125 0.0000 2.442302 66.4584 126 0.0000 2.450367 66.6779 127 0.0000 2.473015 67.2942 128 0.0000 2.495089 67.8948 129 0.0000 2.535864 69.0044 130 0.0000 2.544818 69.2480 131 0.0000 2.594540 70.6010 132 0.0000 2.614066 71.1324 133 0.0000 2.638203 71.7891 134 0.0000 2.659137 72.3588 135 0.0000 2.677275 72.8524 136 0.0000 2.704100 73.5823 137 0.0000 2.740121 74.5625 138 0.0000 2.753345 74.9223 139 0.0000 2.867487 78.0283 140 0.0000 2.895163 78.7814 141 0.0000 2.988811 81.3297 142 0.0000 3.103627 84.4540 143 0.0000 3.131703 85.2180 144 0.0000 3.197769 87.0157 145 0.0000 3.217425 87.5506 146 0.0000 3.218233 87.5726 147 0.0000 3.243884 88.2706 148 0.0000 3.350455 91.1705 149 0.0000 3.369931 91.7005 150 0.0000 3.591812 97.7382 151 0.0000 3.702913 100.7614 152 0.0000 4.152893 113.0060 153 0.0000 18.432432 501.5720 154 0.0000 21.641662 588.8996 155 0.0000 21.692400 590.2802 156 0.0000 21.788945 592.9073 157 0.0000 31.480746 856.6347 158 0.0000 43.188460 1175.2177 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -88.101793 -2397.3717 1 1.0000 -18.716517 -509.3023 2 1.0000 -14.018647 -381.4668 3 1.0000 -9.981134 -271.6005 4 1.0000 -9.934505 -270.3316 5 1.0000 -9.918330 -269.8915 6 1.0000 -7.697054 -209.4475 7 1.0000 -5.719459 -155.6344 8 1.0000 -5.716537 -155.5549 9 1.0000 -5.710833 -155.3997 10 1.0000 -0.949911 -25.8484 11 1.0000 -0.849563 -23.1178 12 1.0000 -0.734075 -19.9752 13 1.0000 -0.653179 -17.7739 14 1.0000 -0.609358 -16.5815 15 1.0000 -0.530173 -14.4267 16 1.0000 -0.470404 -12.8003 17 1.0000 -0.437408 -11.9025 18 1.0000 -0.415169 -11.2973 19 1.0000 -0.396764 -10.7965 20 1.0000 -0.372782 -10.1439 21 1.0000 -0.364402 -9.9159 22 1.0000 -0.349106 -9.4997 23 1.0000 -0.326019 -8.8714 24 1.0000 -0.315328 -8.5805 25 1.0000 -0.239502 -6.5172 26 1.0000 -0.226201 -6.1552 27 1.0000 -0.208311 -5.6684 28 0.0000 -0.030958 -0.8424 29 0.0000 -0.022474 -0.6116 30 0.0000 0.003438 0.0936 31 0.0000 0.021844 0.5944 32 0.0000 0.045854 1.2478 33 0.0000 0.056023 1.5245 34 0.0000 0.083768 2.2794 35 0.0000 0.089647 2.4394 36 0.0000 0.094870 2.5815 37 0.0000 0.109154 2.9702 38 0.0000 0.126760 3.4493 39 0.0000 0.146459 3.9854 40 0.0000 0.175797 4.7837 41 0.0000 0.182407 4.9635 42 0.0000 0.190799 5.1919 43 0.0000 0.196890 5.3577 44 0.0000 0.224075 6.0974 45 0.0000 0.236256 6.4288 46 0.0000 0.244349 6.6491 47 0.0000 0.266376 7.2485 48 0.0000 0.281973 7.6729 49 0.0000 0.306687 8.3454 50 0.0000 0.312960 8.5161 51 0.0000 0.347736 9.4624 52 0.0000 0.359299 9.7770 53 0.0000 0.363608 9.8943 54 0.0000 0.371400 10.1063 55 0.0000 0.381055 10.3690 56 0.0000 0.400926 10.9098 57 0.0000 0.407940 11.1006 58 0.0000 0.410327 11.1656 59 0.0000 0.422268 11.4905 60 0.0000 0.428170 11.6511 61 0.0000 0.457745 12.4559 62 0.0000 0.482434 13.1277 63 0.0000 0.492615 13.4047 64 0.0000 0.511292 13.9130 65 0.0000 0.541684 14.7400 66 0.0000 0.556860 15.1529 67 0.0000 0.585862 15.9421 68 0.0000 0.597529 16.2596 69 0.0000 0.659094 17.9349 70 0.0000 0.662015 18.0144 71 0.0000 0.689883 18.7727 72 0.0000 0.728021 19.8105 73 0.0000 0.778343 21.1798 74 0.0000 0.820327 22.3222 75 0.0000 0.884506 24.0686 76 0.0000 0.906423 24.6650 77 0.0000 1.098947 29.9039 78 0.0000 1.118088 30.4247 79 0.0000 1.178103 32.0578 80 0.0000 1.221216 33.2310 81 0.0000 1.230625 33.4870 82 0.0000 1.247484 33.9458 83 0.0000 1.265444 34.4345 84 0.0000 1.284482 34.9525 85 0.0000 1.310147 35.6509 86 0.0000 1.316101 35.8129 87 0.0000 1.331894 36.2427 88 0.0000 1.380962 37.5779 89 0.0000 1.442943 39.2645 90 0.0000 1.448963 39.4283 91 0.0000 1.460407 39.7397 92 0.0000 1.485694 40.4278 93 0.0000 1.494943 40.6795 94 0.0000 1.500045 40.8183 95 0.0000 1.513415 41.1821 96 0.0000 1.540819 41.9278 97 0.0000 1.600521 43.5524 98 0.0000 1.636986 44.5447 99 0.0000 1.680091 45.7176 100 0.0000 1.695890 46.1475 101 0.0000 1.700781 46.2806 102 0.0000 1.719756 46.7969 103 0.0000 1.725364 46.9496 104 0.0000 1.728453 47.0336 105 0.0000 1.746915 47.5360 106 0.0000 1.786731 48.6194 107 0.0000 1.849682 50.3324 108 0.0000 1.858977 50.5853 109 0.0000 1.898963 51.6734 110 0.0000 1.936663 52.6993 111 0.0000 2.001345 54.4594 112 0.0000 2.062728 56.1297 113 0.0000 2.075458 56.4761 114 0.0000 2.109680 57.4073 115 0.0000 2.133757 58.0625 116 0.0000 2.183696 59.4214 117 0.0000 2.208017 60.0832 118 0.0000 2.233190 60.7682 119 0.0000 2.256577 61.4046 120 0.0000 2.278838 62.0103 121 0.0000 2.285191 62.1832 122 0.0000 2.328503 63.3618 123 0.0000 2.356135 64.1137 124 0.0000 2.407913 65.5226 125 0.0000 2.442302 66.4584 126 0.0000 2.450367 66.6779 127 0.0000 2.473015 67.2942 128 0.0000 2.495089 67.8948 129 0.0000 2.535864 69.0044 130 0.0000 2.544818 69.2480 131 0.0000 2.594540 70.6010 132 0.0000 2.614066 71.1324 133 0.0000 2.638203 71.7891 134 0.0000 2.659137 72.3588 135 0.0000 2.677275 72.8524 136 0.0000 2.704100 73.5823 137 0.0000 2.740121 74.5625 138 0.0000 2.753345 74.9223 139 0.0000 2.867487 78.0283 140 0.0000 2.895163 78.7814 141 0.0000 2.988811 81.3297 142 0.0000 3.103627 84.4540 143 0.0000 3.131703 85.2180 144 0.0000 3.197769 87.0157 145 0.0000 3.217425 87.5506 146 0.0000 3.218233 87.5726 147 0.0000 3.243884 88.2706 148 0.0000 3.350455 91.1705 149 0.0000 3.369931 91.7005 150 0.0000 3.591812 97.7382 151 0.0000 3.702913 100.7614 152 0.0000 4.152893 113.0060 153 0.0000 18.432432 501.5720 154 0.0000 21.641662 588.8996 155 0.0000 21.692400 590.2802 156 0.0000 21.788945 592.9073 157 0.0000 31.480746 856.6347 158 0.0000 43.188460 1175.2177 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.361293 0.000000 1 C : 0.169510 0.000000 2 S : -0.118982 0.000000 3 H : 0.105300 0.000000 4 N : -0.230171 0.000000 5 C : -0.291872 0.000000 6 O : -0.304781 0.000000 7 H : 0.136247 0.000000 8 H : 0.160205 0.000000 9 H : 0.136188 0.000000 10 H : 0.182756 0.000000 11 H : 0.182746 0.000000 12 H : 0.234149 0.000000 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.207359 s : 3.207359 pz : 1.053020 p : 3.120930 px : 0.954760 py : 1.113151 dz2 : 0.008653 d : 0.033004 dxz : 0.006427 dyz : 0.003205 dx2y2 : 0.010543 dxy : 0.004176 1 C s : 3.071846 s : 3.071846 pz : 0.858193 p : 2.649487 px : 0.922688 py : 0.868607 dz2 : 0.033479 d : 0.109156 dxz : 0.023118 dyz : 0.021890 dx2y2 : 0.019458 dxy : 0.011212 2 S s : 5.866579 s : 5.866579 pz : 3.444520 p : 10.187175 px : 3.669167 py : 3.073489 dz2 : 0.008438 d : 0.065228 dxz : 0.012965 dyz : 0.020761 dx2y2 : 0.016819 dxy : 0.006244 3 H s : 0.868846 s : 0.868846 pz : 0.007033 p : 0.025854 px : 0.007016 py : 0.011804 4 N s : 3.303939 s : 3.303939 pz : 1.240834 p : 3.902787 px : 1.149219 py : 1.512735 dz2 : 0.004165 d : 0.023445 dxz : 0.007812 dyz : 0.003227 dx2y2 : 0.004260 dxy : 0.003981 5 C s : 3.257171 s : 3.257171 pz : 1.114728 p : 2.996544 px : 0.810440 py : 1.071376 dz2 : 0.006870 d : 0.038156 dxz : 0.007834 dyz : 0.003824 dx2y2 : 0.011548 dxy : 0.008081 6 O s : 3.830023 s : 3.830023 pz : 1.407592 p : 4.457099 px : 1.581126 py : 1.468381 dz2 : 0.004712 d : 0.017659 dxz : 0.005156 dyz : 0.003730 dx2y2 : 0.001797 dxy : 0.002265 7 H s : 0.843152 s : 0.843152 pz : 0.009601 p : 0.020601 px : 0.004789 py : 0.006211 8 H s : 0.817748 s : 0.817748 pz : 0.010984 p : 0.022047 px : 0.005395 py : 0.005668 9 H s : 0.843116 s : 0.843116 pz : 0.004686 p : 0.020696 px : 0.003694 py : 0.012316 10 H s : 0.796994 s : 0.796994 pz : 0.011265 p : 0.020250 px : 0.004675 py : 0.004311 11 H s : 0.796480 s : 0.796480 pz : 0.004589 p : 0.020774 px : 0.004273 py : 0.011913 12 H s : 0.725655 s : 0.725655 pz : 0.013807 p : 0.040196 px : 0.014853 py : 0.011536 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 2 S s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.314240 0.000000 1 C : 0.038951 0.000000 2 S : 0.208510 0.000000 3 H : -0.000930 0.000000 4 N : -0.123458 0.000000 5 C : -0.084741 0.000000 6 O : -0.263503 0.000000 7 H : 0.071598 0.000000 8 H : 0.090924 0.000000 9 H : 0.070915 0.000000 10 H : 0.091627 0.000000 11 H : 0.098534 0.000000 12 H : 0.115815 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.962795 s : 2.962795 pz : 1.107438 p : 3.284026 px : 1.062402 py : 1.114186 dz2 : 0.016759 d : 0.067419 dxz : 0.013669 dyz : 0.006980 dx2y2 : 0.021571 dxy : 0.008441 1 C s : 2.847028 s : 2.847028 pz : 0.961151 p : 2.884683 px : 1.036732 py : 0.886800 dz2 : 0.068649 d : 0.229338 dxz : 0.052594 dyz : 0.046662 dx2y2 : 0.040160 dxy : 0.021272 2 S s : 5.498255 s : 5.498255 pz : 3.488481 p : 10.221444 px : 3.632082 py : 3.100880 dz2 : 0.008770 d : 0.071791 dxz : 0.015184 dyz : 0.022085 dx2y2 : 0.018274 dxy : 0.007478 3 H s : 0.926811 s : 0.926811 pz : 0.021183 p : 0.074119 px : 0.015720 py : 0.037216 4 N s : 3.086193 s : 3.086193 pz : 1.288602 p : 3.991172 px : 1.211290 py : 1.491280 dz2 : 0.008641 d : 0.046092 dxz : 0.015861 dyz : 0.006294 dx2y2 : 0.007827 dxy : 0.007469 5 C s : 2.874372 s : 2.874372 pz : 1.120457 p : 3.132943 px : 0.913334 py : 1.099152 dz2 : 0.013792 d : 0.077426 dxz : 0.015842 dyz : 0.006600 dx2y2 : 0.024989 dxy : 0.016203 6 O s : 3.565189 s : 3.565189 pz : 1.514806 p : 4.671257 px : 1.657611 py : 1.498839 dz2 : 0.006518 d : 0.027058 dxz : 0.009309 dyz : 0.005481 dx2y2 : 0.002564 dxy : 0.003186 7 H s : 0.870574 s : 0.870574 pz : 0.028427 p : 0.057828 px : 0.012618 py : 0.016783 8 H s : 0.847247 s : 0.847247 pz : 0.032261 p : 0.061829 px : 0.014434 py : 0.015134 9 H s : 0.871213 s : 0.871213 pz : 0.011966 p : 0.057872 px : 0.009374 py : 0.036532 10 H s : 0.845501 s : 0.845501 pz : 0.037606 p : 0.062872 px : 0.012974 py : 0.012292 11 H s : 0.839289 s : 0.839289 pz : 0.011972 p : 0.062177 px : 0.011530 py : 0.038674 12 H s : 0.764535 s : 0.764535 pz : 0.042712 p : 0.119651 px : 0.044314 py : 0.032624 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 2 S s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.3613 6.0000 -0.3613 3.6836 3.6836 -0.0000 1 C 5.8305 6.0000 0.1695 4.1180 4.1180 0.0000 2 S 16.1190 16.0000 -0.1190 2.0838 2.0838 0.0000 3 H 0.8947 1.0000 0.1053 0.9796 0.9796 0.0000 4 N 7.2302 7.0000 -0.2302 3.0175 3.0175 -0.0000 5 C 6.2919 6.0000 -0.2919 3.7871 3.7871 -0.0000 6 O 8.3048 8.0000 -0.3048 2.1697 2.1697 0.0000 7 H 0.8638 1.0000 0.1362 0.9508 0.9508 0.0000 8 H 0.8398 1.0000 0.1602 0.9934 0.9934 -0.0000 9 H 0.8638 1.0000 0.1362 0.9483 0.9483 -0.0000 10 H 0.8172 1.0000 0.1828 0.9682 0.9682 -0.0000 11 H 0.8173 1.0000 0.1827 0.9597 0.9597 -0.0000 12 H 0.7659 1.0000 0.2341 0.9810 0.9810 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 0.8704 B( 0-C , 2-S ) : 0.9786 B( 0-C , 10-H ) : 0.9481 B( 0-C , 11-H ) : 0.9263 B( 1-C , 4-N ) : 1.2263 B( 1-C , 6-O ) : 2.0107 B( 2-S , 3-H ) : 0.9677 B( 4-N , 5-C ) : 0.9025 B( 4-N , 12-H ) : 0.8641 B( 5-C , 7-H ) : 0.9662 B( 5-C , 8-H ) : 0.9554 B( 5-C , 9-H ) : 0.9623 ------------------ HIRSHFELD ANALYSIS ------------------ Total integrated alpha density = 27.998931033 Total integrated beta density = 27.998931033 ATOM CHARGE SPIN VOLUME 0 C -5.167916 0.000000 2.876886 1 C -5.513226 0.000000 1.735869 2 S -15.295571 0.000000 5.015958 3 H -0.855861 0.000000 0.746610 4 N -6.462470 0.000000 1.517892 5 C -5.604191 0.000000 0.829013 6 O -7.643221 0.000000 1.136914 7 H -0.903758 0.000000 0.438032 8 H -0.943236 0.000000 0.349324 9 H -0.916785 0.000000 0.405022 10 H -0.856489 0.000000 0.537329 11 H -0.866037 0.000000 0.584517 12 H -0.893498 0.000000 0.954283 TOTAL -51.922258 0.000000 17.127650 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 8 sec Total time .... 8.602 sec Sum of individual times .... 8.457 sec ( 98.3%) Fock matrix formation .... 6.278 sec ( 73.0%) Coulomb formation .... 4.164 sec ( 66.3% of F) Split-RI-J .... 3.879 sec ( 61.8% of F) XC integration .... 2.051 sec ( 32.7% of F) Basis function eval. .... 0.317 sec ( 15.5% of XC) Density eval. .... 0.594 sec ( 29.0% of XC) XC-Functional eval. .... 0.087 sec ( 4.2% of XC) XC-Potential eval. .... 0.719 sec ( 35.1% of XC) Diagonalization .... 0.626 sec ( 7.3%) Density matrix formation .... 0.045 sec ( 0.5%) Population analysis .... 0.171 sec ( 2.0%) Initial guess .... 0.437 sec ( 5.1%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.215 sec ( 2.5%) Grid generation .... 0.685 sec ( 8.0%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.339973475085 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 159 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000018207 -0.000104851 0.000011508 2 C : -0.000022575 0.000013366 -0.000013741 3 S : -0.000016598 0.000049115 -0.000019160 4 H : -0.000002196 -0.000000522 -0.000000745 5 N : 0.000039153 0.000013407 -0.000004598 6 C : -0.000029251 -0.000031111 0.000013424 7 O : 0.000037343 -0.000002609 0.000022695 8 H : -0.000013614 0.000014768 -0.000019174 9 H : -0.000011082 0.000014166 0.000012477 10 H : 0.000018014 -0.000000069 -0.000002645 11 H : 0.000009779 0.000024295 -0.000001369 12 H : 0.000010779 0.000009427 0.000003169 13 H : -0.000001544 0.000000617 -0.000001841 Norm of the cartesian gradient ... 0.000153427 RMS gradient ... 0.000024568 MAX gradient ... 0.000104851 ------- TIMINGS ------- Total SCF gradient time ... 3.295 sec One electron gradient .... 0.047 sec ( 1.4%) Prescreening matrices .... 0.051 sec ( 1.6%) RI-J Coulomb gradient .... 0.411 sec ( 12.5%) XC gradient .... 2.238 sec ( 67.9%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 13 Number of internal coordinates .... 50 Current Energy .... -646.339973475 Eh Current gradient norm .... 0.000153427 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 .... 0.999999781 Lowest eigenvalues of augmented Hessian: -0.000000051 0.003077919 0.010106398 0.017176208 0.019615440 Length of the computed step .... 0.000662255 The final length of the internal step .... 0.000662255 Converting the step to cartesian space: Initial RMS(Int)= 0.0000936570 Transforming coordinates: Iter 0: RMS(Cart)= 0.0001176548 RMS(Int)= 0.0000936601 Iter 1: RMS(Cart)= 0.0000000136 RMS(Int)= 0.0000000092 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|--------------------- Item value Tolerance Converged ----------------------------------------------------------------- RMS gradient 0.00001589 0.00010000 YES MAX gradient 0.00004943 0.00030000 YES RMS step 0.00009366 0.00200000 YES MAX step 0.00023722 0.00400000 YES .................................................... Max(Bonds) 0.0001 Max(Angles) 0.01 Max(Dihed) 0.01 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) 1.5347 0.000021 -0.0000 1.5347 2. B(S 2,C 0) 1.8462 0.000049 -0.0001 1.8461 3. B(H 3,S 2) 1.3612 -0.000003 0.0000 1.3612 4. B(N 4,C 1) 1.3583 0.000006 -0.0000 1.3583 5. B(C 5,N 4) 1.4501 -0.000036 0.0000 1.4501 6. B(O 6,C 1) 1.2317 0.000039 -0.0000 1.2317 7. B(H 7,C 5) 1.1008 0.000004 -0.0000 1.1008 8. B(H 8,C 5) 1.0972 0.000000 -0.0000 1.0972 9. B(H 9,C 5) 1.1005 0.000003 -0.0000 1.1005 10. B(H 10,C 0) 1.0964 -0.000000 0.0000 1.0964 11. B(H 11,C 0) 1.0998 -0.000012 0.0000 1.0998 12. B(H 12,N 4) 1.0202 0.000002 -0.0000 1.0202 13. A(C 1,C 0,H 11) 107.53 0.000006 -0.00 107.53 14. A(C 1,C 0,S 2) 118.80 -0.000031 0.01 118.80 15. A(S 2,C 0,H 10) 110.13 0.000002 0.00 110.13 16. A(C 1,C 0,H 10) 107.77 -0.000007 0.01 107.78 17. A(H 10,C 0,H 11) 106.91 0.000011 -0.01 106.90 18. A(S 2,C 0,H 11) 105.08 0.000024 -0.01 105.08 19. A(N 4,C 1,O 6) 124.84 -0.000022 0.00 124.85 20. A(C 0,C 1,N 4) 116.23 -0.000002 0.00 116.23 21. A(C 0,C 1,O 6) 118.91 0.000024 -0.00 118.91 22. A(C 0,S 2,H 3) 96.37 0.000010 -0.00 96.37 23. A(C 5,N 4,H 12) 120.52 0.000004 -0.00 120.52 24. A(C 1,N 4,H 12) 116.66 0.000005 -0.00 116.66 25. A(C 1,N 4,C 5) 122.82 -0.000010 0.00 122.82 26. A(N 4,C 5,H 7) 111.18 -0.000015 0.00 111.18 27. A(H 8,C 5,H 9) 109.04 -0.000010 0.00 109.05 28. A(H 7,C 5,H 9) 108.84 -0.000013 0.00 108.84 29. A(N 4,C 5,H 9) 111.18 0.000026 -0.00 111.18 30. A(H 7,C 5,H 8) 108.92 0.000025 -0.01 108.91 31. A(N 4,C 5,H 8) 107.63 -0.000013 0.00 107.63 32. D(N 4,C 1,C 0,H 11) 105.63 0.000001 0.00 105.63 33. D(N 4,C 1,C 0,S 2) -13.39 -0.000015 0.01 -13.37 34. D(O 6,C 1,C 0,H 10) 42.11 0.000013 -0.00 42.11 35. D(N 4,C 1,C 0,H 10) -139.44 0.000013 -0.01 -139.45 36. D(O 6,C 1,C 0,H 11) -72.82 0.000000 0.00 -72.81 37. D(O 6,C 1,C 0,S 2) 168.17 -0.000016 0.01 168.18 38. D(H 3,S 2,C 0,C 1) -74.97 0.000013 -0.01 -74.97 39. D(H 3,S 2,C 0,H 11) 164.76 0.000007 0.00 164.76 40. D(H 3,S 2,C 0,H 10) 49.95 -0.000020 0.01 49.97 41. D(H 12,N 4,C 1,O 6) 179.97 0.000002 -0.00 179.96 42. D(H 12,N 4,C 1,C 0) 1.62 0.000001 -0.00 1.62 43. D(C 5,N 4,C 1,O 6) 0.81 0.000006 -0.01 0.80 44. D(C 5,N 4,C 1,C 0) -177.53 0.000005 -0.01 -177.54 45. D(H 7,C 5,N 4,H 12) -61.31 0.000009 -0.01 -61.32 46. D(H 7,C 5,N 4,C 1) 117.81 0.000005 0.00 117.81 47. D(H 9,C 5,N 4,H 12) 60.12 0.000001 -0.00 60.11 48. D(H 9,C 5,N 4,C 1) -120.76 -0.000003 0.01 -120.76 49. D(H 8,C 5,N 4,H 12) 179.48 -0.000004 -0.00 179.48 50. D(H 8,C 5,N 4,C 1) -1.40 -0.000008 0.01 -1.39 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 1 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.071111 -0.234432 0.041712 C 1.438199 0.043474 0.040919 S -1.137126 0.639791 -1.186042 H -1.121284 1.850750 -0.564663 N 1.927066 0.700362 -1.042842 C 3.337299 0.990452 -1.216071 O 2.118229 -0.359238 0.985585 H 3.738823 0.492008 -2.111632 H 3.865465 0.612388 -0.331847 H 3.512622 2.073346 -1.303395 H -0.443393 -0.058331 1.057778 H -0.210889 -1.304750 -0.168952 H 1.250000 0.977481 -1.753951 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.134380607712359 -0.443012387684628 0.078823957631466 1 C 6.0000 0 12.011 2.717801571310057 0.082153356938251 0.077325879013061 2 S 16.0000 0 32.060 -2.148857452004169 1.209030481676475 -2.241293625755799 3 H 1.0000 0 1.008 -2.118920022959406 3.497410130211737 -1.067058451783321 4 N 7.0000 0 14.007 3.641627123972265 1.323492555646659 -1.970684995877651 5 C 6.0000 0 12.011 6.306581383017313 1.871682453114837 -2.298041919091594 6 O 8.0000 0 15.999 4.002872341799893 -0.678861866435912 1.862484977006945 7 H 1.0000 0 1.008 7.065352017201002 0.929759853784760 -3.990407096025182 8 H 1.0000 0 1.008 7.304670856465075 1.157245165680735 -0.627099725149975 9 H 1.0000 0 1.008 6.637892724515143 3.918056522313933 -2.463058709390974 10 H 1.0000 0 1.008 -0.837890651484951 -0.110230282590371 1.998911213762619 11 H 1.0000 0 1.008 -0.398522159985260 -2.465620197823615 -0.319272442607600 12 H 1.0000 0 1.008 2.362158445154470 1.847172091183532 -3.314486441692779 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.534682 0.000 0.000 S 1 2 0 1.846086 118.803 0.000 H 3 1 2 1.361169 96.371 285.026 N 2 1 3 1.358319 116.228 346.626 C 5 2 1 1.450144 122.823 182.460 O 2 1 3 1.231670 118.907 168.183 H 6 5 2 1.100771 111.182 117.810 H 6 5 2 1.097153 107.634 358.610 H 6 5 2 1.100465 111.178 239.244 H 1 2 3 1.096356 107.779 233.927 H 1 2 3 1.099772 107.526 119.005 H 5 2 1 1.020240 116.656 1.624 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.900128 0.000 0.000 S 1 2 0 3.488597 118.803 0.000 H 3 1 2 2.572238 96.371 285.026 N 2 1 3 2.566851 116.228 346.626 C 5 2 1 2.740375 122.823 182.460 O 2 1 3 2.327519 118.907 168.183 H 6 5 2 2.080156 111.182 117.810 H 6 5 2 2.073319 107.634 358.610 H 6 5 2 2.079578 111.178 239.244 H 1 2 3 2.071812 107.779 233.927 H 1 2 3 2.078267 107.526 119.005 H 5 2 1 1.927974 116.656 1.624 --------------------- BASIS SET INFORMATION --------------------- There are 5 groups of distinct atoms Group 1 Type C : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Group 2 Type S : 14s9p1d contracted to 5s4p1d pattern {73211/6111/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Group 5 Type O : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2S basis set group => 2 Atom 3H basis set group => 3 Atom 4N basis set group => 4 Atom 5C basis set group => 1 Atom 6O basis set group => 5 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type C : 9s3p3d1f contracted to 7s3p3d1f pattern {3111111/111/111/1} Group 2 Type S : 12s6p5d1f1g contracted to 5s3p2d1f1g pattern {81111/411/41/1/1} Group 3 Type H : 4s2p contracted to 3s2p pattern {211/11} Group 4 Type N : 9s3p3d1f contracted to 7s3p3d1f pattern {3111111/111/111/1} Group 5 Type O : 9s3p3d1f contracted to 7s3p3d1f pattern {3111111/111/111/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2S basis set group => 2 Atom 3H basis set group => 3 Atom 4N basis set group => 4 Atom 5C basis set group => 1 Atom 6O basis set group => 5 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 156 # of primitive gaussian functions ... 272 # of contracted shells ... 83 # of contracted basis functions ... 159 Highest angular momentum ... 2 Maximum contraction depth ... 7 Auxiliary gaussian basis set: # of primitive gaussian shells ... 147 # of primitive gaussian functions ... 341 # of contracted shells ... 117 # of contracted aux-basis functions ... 293 Highest angular momentum ... 4 Maximum contraction depth ... 8 Ratio of auxiliary to basis functions ... 1.84 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.001 sec) 3225 of 3486 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.002 sec) Storage of shell pair data ... done ( 0.003 sec) Shell pair data done in ( 0.005 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.558 sec ( 0.009 min) One electron matrix time ... 0.061 sec ( 0.001 min) = 11.0% Schwartz matrix evaluation time ... 0.289 sec ( 0.005 min) = 51.9% Two index repulsion integral time ... 0.152 sec ( 0.003 min) = 27.3% Cholesky decomposition of V ... 0.007 sec ( 0.000 min) = 1.3% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 Correlation Functional Correlation .... PBE LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 293 General Settings: Integral files IntName .... a2mNm Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 56 Basis Dimension Dim .... 159 Nuclear Repulsion ENuc .... 290.2562744074 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.373e-04 Time for diagonalization ... 0.024 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.035 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: a2mNm.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Schmidt) ------------------ INITIAL GUESS DONE ( 0.1 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 15750 ( 0.0 sec) # of grid points (after weights+screening) ... 14851 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 14851 Total number of batches ... 240 Average number of points per batch ... 61 Average number of grid points per atom ... 1142 Average number of shells per batch ... 66.65 (80.30%) Average number of basis functions per batch ... 134.06 (84.32%) Average number of large shells per batch ... 56.42 (84.66%) Average number of large basis fcns per batch ... 114.10 (85.11%) Maximum spatial batch extension ... 2.67, 5.09, 4.08 au Average spatial batch extension ... 0.19, 0.21, 0.20 au Time for grid setup = 0.108 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -646.3398241568 0.000000000000 0.00000492 0.00000025 0.0000580 0.7000 1 -646.3398241562 0.000000000583 0.00000461 0.00000024 0.0000448 0.7000 ***Turning on DIIS*** 2 -646.3398241566 -0.000000000386 0.00001236 0.00000068 0.0000325 0.0000 3 -646.3398241652 -0.000000008641 0.00000553 0.00000013 0.0000043 0.0000 4 -646.3398241642 0.000000000994 0.00000348 0.00000008 0.0000033 0.0000 5 -646.3398241692 -0.000000004940 0.00000114 0.00000003 0.0000021 0.0000 **** Energy Check signals convergence **** ***************************************************** * 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) ... 61664 ( 0.0 sec) # of grid points (after weights+screening) ... 57519 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 57519 Total number of batches ... 905 Average number of points per batch ... 63 Average number of grid points per atom ... 4425 Average number of shells per batch ... 63.93 (77.02%) Average number of basis functions per batch ... 128.94 (81.09%) Average number of large shells per batch ... 53.66 (83.94%) Average number of large basis fcns per batch ... 108.18 (83.90%) Maximum spatial batch extension ... 15.06, 16.64, 15.36 au Average spatial batch extension ... 0.20, 0.21, 0.20 au Final grid set up in 0.6 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000149325 Integrated number of electrons ... 56.000006526 Previous integrated no of electrons ... 55.997865313 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -646.33997349 Eh -17587.80483 eV Components: Nuclear Repulsion : 290.25627441 Eh 7898.27477 eV Electronic Energy : -936.59624790 Eh -25486.07959 eV One Electron Energy: -1462.87228302 Eh -39806.77856 eV Two Electron Energy: 526.27603512 Eh 14320.69897 eV Virial components: Potential Energy : -1290.49236678 Eh -35116.08257 eV Kinetic Energy : 644.15239329 Eh 17528.27774 eV Virial Ratio : 2.00339606 DFT components: N(Alpha) : 28.000003262775 electrons N(Beta) : 28.000003262775 electrons N(Total) : 56.000006525550 electrons E(X) : -57.639463182110 Eh E(C) : -1.942080865161 Eh E(XC) : -59.581544047271 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.5632e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.8574e-07 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4720e-08 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2814e-06 Tolerance : 5.0000e-07 **** THE GBW FILE WAS UPDATED (a2mNm.gbw) **** **** DENSITY FILE WAS UPDATED (a2mNm.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (a2mNm.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -88.101790 -2397.3716 1 1.0000 -18.716514 -509.3022 2 1.0000 -14.018648 -381.4668 3 1.0000 -9.981129 -271.6003 4 1.0000 -9.934496 -270.3314 5 1.0000 -9.918337 -269.8917 6 1.0000 -7.697052 -209.4474 7 1.0000 -5.719458 -155.6344 8 1.0000 -5.716535 -155.5548 9 1.0000 -5.710832 -155.3996 10 1.0000 -0.949917 -25.8486 11 1.0000 -0.849561 -23.1177 12 1.0000 -0.734085 -19.9755 13 1.0000 -0.653182 -17.7740 14 1.0000 -0.609355 -16.5814 15 1.0000 -0.530172 -14.4267 16 1.0000 -0.470406 -12.8004 17 1.0000 -0.437410 -11.9025 18 1.0000 -0.415166 -11.2972 19 1.0000 -0.396771 -10.7967 20 1.0000 -0.372774 -10.1437 21 1.0000 -0.364404 -9.9159 22 1.0000 -0.349110 -9.4998 23 1.0000 -0.326024 -8.8716 24 1.0000 -0.315325 -8.5804 25 1.0000 -0.239502 -6.5172 26 1.0000 -0.226204 -6.1553 27 1.0000 -0.208309 -5.6684 28 0.0000 -0.030958 -0.8424 29 0.0000 -0.022462 -0.6112 30 0.0000 0.003457 0.0941 31 0.0000 0.021843 0.5944 32 0.0000 0.045850 1.2477 33 0.0000 0.056019 1.5244 34 0.0000 0.083764 2.2793 35 0.0000 0.089648 2.4394 36 0.0000 0.094867 2.5815 37 0.0000 0.109147 2.9700 38 0.0000 0.126767 3.4495 39 0.0000 0.146460 3.9854 40 0.0000 0.175803 4.7839 41 0.0000 0.182411 4.9636 42 0.0000 0.190799 5.1919 43 0.0000 0.196893 5.3577 44 0.0000 0.224075 6.0974 45 0.0000 0.236256 6.4288 46 0.0000 0.244339 6.6488 47 0.0000 0.266388 7.2488 48 0.0000 0.281980 7.6731 49 0.0000 0.306690 8.3455 50 0.0000 0.312961 8.5161 51 0.0000 0.347744 9.4626 52 0.0000 0.359291 9.7768 53 0.0000 0.363608 9.8943 54 0.0000 0.371416 10.1067 55 0.0000 0.381044 10.3687 56 0.0000 0.400929 10.9098 57 0.0000 0.407939 11.1006 58 0.0000 0.410338 11.1659 59 0.0000 0.422265 11.4904 60 0.0000 0.428178 11.6513 61 0.0000 0.457739 12.4557 62 0.0000 0.482445 13.1280 63 0.0000 0.492616 13.4048 64 0.0000 0.511307 13.9134 65 0.0000 0.541684 14.7400 66 0.0000 0.556859 15.1529 67 0.0000 0.585869 15.9423 68 0.0000 0.597531 16.2596 69 0.0000 0.659101 17.9350 70 0.0000 0.662027 18.0147 71 0.0000 0.689875 18.7725 72 0.0000 0.728013 19.8102 73 0.0000 0.778347 21.1799 74 0.0000 0.820335 22.3224 75 0.0000 0.884522 24.0691 76 0.0000 0.906431 24.6653 77 0.0000 1.098934 29.9035 78 0.0000 1.118102 30.4251 79 0.0000 1.178100 32.0577 80 0.0000 1.221213 33.2309 81 0.0000 1.230627 33.4871 82 0.0000 1.247504 33.9463 83 0.0000 1.265458 34.4348 84 0.0000 1.284477 34.9524 85 0.0000 1.310158 35.6512 86 0.0000 1.316107 35.8131 87 0.0000 1.331890 36.2426 88 0.0000 1.380961 37.5779 89 0.0000 1.442951 39.2647 90 0.0000 1.448965 39.4283 91 0.0000 1.460412 39.7398 92 0.0000 1.485693 40.4278 93 0.0000 1.494957 40.6798 94 0.0000 1.500050 40.8184 95 0.0000 1.513400 41.1817 96 0.0000 1.540828 41.9281 97 0.0000 1.600498 43.5518 98 0.0000 1.636975 44.5443 99 0.0000 1.680090 45.7176 100 0.0000 1.695897 46.1477 101 0.0000 1.700772 46.2804 102 0.0000 1.719767 46.7972 103 0.0000 1.725373 46.9498 104 0.0000 1.728444 47.0334 105 0.0000 1.746935 47.5365 106 0.0000 1.786751 48.6200 107 0.0000 1.849720 50.3334 108 0.0000 1.859002 50.5860 109 0.0000 1.898950 51.6731 110 0.0000 1.936661 52.6992 111 0.0000 2.001357 54.4597 112 0.0000 2.062748 56.1302 113 0.0000 2.075459 56.4761 114 0.0000 2.109673 57.4071 115 0.0000 2.133793 58.0635 116 0.0000 2.183704 59.4216 117 0.0000 2.208031 60.0836 118 0.0000 2.233190 60.7682 119 0.0000 2.256577 61.4046 120 0.0000 2.278844 62.0105 121 0.0000 2.285211 62.1838 122 0.0000 2.328500 63.3617 123 0.0000 2.356125 64.1134 124 0.0000 2.407920 65.5228 125 0.0000 2.442261 66.4573 126 0.0000 2.450341 66.6772 127 0.0000 2.473007 67.2939 128 0.0000 2.495092 67.8949 129 0.0000 2.535855 69.0041 130 0.0000 2.544823 69.2481 131 0.0000 2.594551 70.6013 132 0.0000 2.614079 71.1327 133 0.0000 2.638196 71.7890 134 0.0000 2.659122 72.3584 135 0.0000 2.677251 72.8517 136 0.0000 2.704100 73.5823 137 0.0000 2.740112 74.5622 138 0.0000 2.753338 74.9221 139 0.0000 2.867518 78.0291 140 0.0000 2.895161 78.7813 141 0.0000 2.988803 81.3295 142 0.0000 3.103654 84.4547 143 0.0000 3.131711 85.2182 144 0.0000 3.197775 87.0159 145 0.0000 3.217446 87.5512 146 0.0000 3.218262 87.5734 147 0.0000 3.243895 88.2709 148 0.0000 3.350466 91.1708 149 0.0000 3.369917 91.7001 150 0.0000 3.591798 97.7378 151 0.0000 3.702925 100.7617 152 0.0000 4.152940 113.0072 153 0.0000 18.432501 501.5739 154 0.0000 21.641650 588.8992 155 0.0000 21.692402 590.2803 156 0.0000 21.788984 592.9084 157 0.0000 31.480743 856.6346 158 0.0000 43.188470 1175.2180 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -88.101790 -2397.3716 1 1.0000 -18.716514 -509.3022 2 1.0000 -14.018648 -381.4668 3 1.0000 -9.981129 -271.6003 4 1.0000 -9.934496 -270.3314 5 1.0000 -9.918337 -269.8917 6 1.0000 -7.697052 -209.4474 7 1.0000 -5.719458 -155.6344 8 1.0000 -5.716535 -155.5548 9 1.0000 -5.710832 -155.3996 10 1.0000 -0.949917 -25.8486 11 1.0000 -0.849561 -23.1177 12 1.0000 -0.734085 -19.9755 13 1.0000 -0.653182 -17.7740 14 1.0000 -0.609355 -16.5814 15 1.0000 -0.530172 -14.4267 16 1.0000 -0.470406 -12.8004 17 1.0000 -0.437410 -11.9025 18 1.0000 -0.415166 -11.2972 19 1.0000 -0.396771 -10.7967 20 1.0000 -0.372774 -10.1437 21 1.0000 -0.364404 -9.9159 22 1.0000 -0.349110 -9.4998 23 1.0000 -0.326024 -8.8716 24 1.0000 -0.315325 -8.5804 25 1.0000 -0.239502 -6.5172 26 1.0000 -0.226204 -6.1553 27 1.0000 -0.208309 -5.6684 28 0.0000 -0.030958 -0.8424 29 0.0000 -0.022462 -0.6112 30 0.0000 0.003457 0.0941 31 0.0000 0.021843 0.5944 32 0.0000 0.045850 1.2477 33 0.0000 0.056019 1.5244 34 0.0000 0.083764 2.2793 35 0.0000 0.089648 2.4394 36 0.0000 0.094867 2.5815 37 0.0000 0.109147 2.9700 38 0.0000 0.126767 3.4495 39 0.0000 0.146460 3.9854 40 0.0000 0.175803 4.7839 41 0.0000 0.182411 4.9636 42 0.0000 0.190799 5.1919 43 0.0000 0.196893 5.3577 44 0.0000 0.224075 6.0974 45 0.0000 0.236256 6.4288 46 0.0000 0.244339 6.6488 47 0.0000 0.266388 7.2488 48 0.0000 0.281980 7.6731 49 0.0000 0.306690 8.3455 50 0.0000 0.312961 8.5161 51 0.0000 0.347744 9.4626 52 0.0000 0.359291 9.7768 53 0.0000 0.363608 9.8943 54 0.0000 0.371416 10.1067 55 0.0000 0.381044 10.3687 56 0.0000 0.400929 10.9098 57 0.0000 0.407939 11.1006 58 0.0000 0.410338 11.1659 59 0.0000 0.422265 11.4904 60 0.0000 0.428178 11.6513 61 0.0000 0.457739 12.4557 62 0.0000 0.482445 13.1280 63 0.0000 0.492616 13.4048 64 0.0000 0.511307 13.9134 65 0.0000 0.541684 14.7400 66 0.0000 0.556859 15.1529 67 0.0000 0.585869 15.9423 68 0.0000 0.597531 16.2596 69 0.0000 0.659101 17.9350 70 0.0000 0.662027 18.0147 71 0.0000 0.689875 18.7725 72 0.0000 0.728013 19.8102 73 0.0000 0.778347 21.1799 74 0.0000 0.820335 22.3224 75 0.0000 0.884522 24.0691 76 0.0000 0.906431 24.6653 77 0.0000 1.098934 29.9035 78 0.0000 1.118102 30.4251 79 0.0000 1.178100 32.0577 80 0.0000 1.221213 33.2309 81 0.0000 1.230627 33.4871 82 0.0000 1.247504 33.9463 83 0.0000 1.265458 34.4348 84 0.0000 1.284477 34.9524 85 0.0000 1.310158 35.6512 86 0.0000 1.316107 35.8131 87 0.0000 1.331890 36.2426 88 0.0000 1.380961 37.5779 89 0.0000 1.442951 39.2647 90 0.0000 1.448965 39.4283 91 0.0000 1.460412 39.7398 92 0.0000 1.485693 40.4278 93 0.0000 1.494957 40.6798 94 0.0000 1.500050 40.8184 95 0.0000 1.513400 41.1817 96 0.0000 1.540828 41.9281 97 0.0000 1.600498 43.5518 98 0.0000 1.636975 44.5443 99 0.0000 1.680090 45.7176 100 0.0000 1.695897 46.1477 101 0.0000 1.700772 46.2804 102 0.0000 1.719767 46.7972 103 0.0000 1.725373 46.9498 104 0.0000 1.728444 47.0334 105 0.0000 1.746935 47.5365 106 0.0000 1.786751 48.6200 107 0.0000 1.849720 50.3334 108 0.0000 1.859002 50.5860 109 0.0000 1.898950 51.6731 110 0.0000 1.936661 52.6992 111 0.0000 2.001357 54.4597 112 0.0000 2.062748 56.1302 113 0.0000 2.075459 56.4761 114 0.0000 2.109673 57.4071 115 0.0000 2.133793 58.0635 116 0.0000 2.183704 59.4216 117 0.0000 2.208031 60.0836 118 0.0000 2.233190 60.7682 119 0.0000 2.256577 61.4046 120 0.0000 2.278844 62.0105 121 0.0000 2.285211 62.1838 122 0.0000 2.328500 63.3617 123 0.0000 2.356125 64.1134 124 0.0000 2.407920 65.5228 125 0.0000 2.442261 66.4573 126 0.0000 2.450341 66.6772 127 0.0000 2.473007 67.2939 128 0.0000 2.495092 67.8949 129 0.0000 2.535855 69.0041 130 0.0000 2.544823 69.2481 131 0.0000 2.594551 70.6013 132 0.0000 2.614079 71.1327 133 0.0000 2.638196 71.7890 134 0.0000 2.659122 72.3584 135 0.0000 2.677251 72.8517 136 0.0000 2.704100 73.5823 137 0.0000 2.740112 74.5622 138 0.0000 2.753338 74.9221 139 0.0000 2.867518 78.0291 140 0.0000 2.895161 78.7813 141 0.0000 2.988803 81.3295 142 0.0000 3.103654 84.4547 143 0.0000 3.131711 85.2182 144 0.0000 3.197775 87.0159 145 0.0000 3.217446 87.5512 146 0.0000 3.218262 87.5734 147 0.0000 3.243895 88.2709 148 0.0000 3.350466 91.1708 149 0.0000 3.369917 91.7001 150 0.0000 3.591798 97.7378 151 0.0000 3.702925 100.7617 152 0.0000 4.152940 113.0072 153 0.0000 18.432501 501.5739 154 0.0000 21.641650 588.8992 155 0.0000 21.692402 590.2803 156 0.0000 21.788984 592.9084 157 0.0000 31.480743 856.6346 158 0.0000 43.188470 1175.2180 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.361335 0.000000 1 C : 0.169545 0.000000 2 S : -0.118969 0.000000 3 H : 0.105292 0.000000 4 N : -0.230181 0.000000 5 C : -0.291874 0.000000 6 O : -0.304775 0.000000 7 H : 0.136256 0.000000 8 H : 0.160208 0.000000 9 H : 0.136196 0.000000 10 H : 0.182763 0.000000 11 H : 0.182729 0.000000 12 H : 0.234145 0.000000 Sum of atomic charges : 0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.207346 s : 3.207346 pz : 1.053030 p : 3.120981 px : 0.954788 py : 1.113164 dz2 : 0.008654 d : 0.033007 dxz : 0.006429 dyz : 0.003205 dx2y2 : 0.010544 dxy : 0.004176 1 C s : 3.071813 s : 3.071813 pz : 0.858192 p : 2.649479 px : 0.922687 py : 0.868600 dz2 : 0.033480 d : 0.109163 dxz : 0.023118 dyz : 0.021889 dx2y2 : 0.019461 dxy : 0.011214 2 S s : 5.866567 s : 5.866567 pz : 3.444559 p : 10.187163 px : 3.669105 py : 3.073499 dz2 : 0.008442 d : 0.065238 dxz : 0.012970 dyz : 0.020757 dx2y2 : 0.016826 dxy : 0.006244 3 H s : 0.868854 s : 0.868854 pz : 0.007033 p : 0.025854 px : 0.007016 py : 0.011805 4 N s : 3.303945 s : 3.303945 pz : 1.240849 p : 3.902792 px : 1.149205 py : 1.512738 dz2 : 0.004164 d : 0.023444 dxz : 0.007812 dyz : 0.003227 dx2y2 : 0.004259 dxy : 0.003981 5 C s : 3.257179 s : 3.257179 pz : 1.114740 p : 2.996541 px : 0.810438 py : 1.071363 dz2 : 0.006869 d : 0.038153 dxz : 0.007834 dyz : 0.003823 dx2y2 : 0.011547 dxy : 0.008080 6 O s : 3.830014 s : 3.830014 pz : 1.407602 p : 4.457101 px : 1.581163 py : 1.468336 dz2 : 0.004712 d : 0.017660 dxz : 0.005155 dyz : 0.003731 dx2y2 : 0.001797 dxy : 0.002265 7 H s : 0.843142 s : 0.843142 pz : 0.009601 p : 0.020602 px : 0.004789 py : 0.006211 8 H s : 0.817746 s : 0.817746 pz : 0.010983 p : 0.022046 px : 0.005395 py : 0.005668 9 H s : 0.843108 s : 0.843108 pz : 0.004686 p : 0.020696 px : 0.003694 py : 0.012316 10 H s : 0.796987 s : 0.796987 pz : 0.011265 p : 0.020250 px : 0.004674 py : 0.004311 11 H s : 0.796497 s : 0.796497 pz : 0.004589 p : 0.020774 px : 0.004273 py : 0.011912 12 H s : 0.725660 s : 0.725660 pz : 0.013807 p : 0.040195 px : 0.014852 py : 0.011536 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 2 S s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.314287 0.000000 1 C : 0.038944 0.000000 2 S : 0.208537 0.000000 3 H : -0.000932 0.000000 4 N : -0.123461 0.000000 5 C : -0.084733 0.000000 6 O : -0.263489 0.000000 7 H : 0.071598 0.000000 8 H : 0.090922 0.000000 9 H : 0.070919 0.000000 10 H : 0.091627 0.000000 11 H : 0.098536 0.000000 12 H : 0.115818 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.962782 s : 2.962782 pz : 1.107455 p : 3.284076 px : 1.062420 py : 1.114201 dz2 : 0.016762 d : 0.067429 dxz : 0.013673 dyz : 0.006979 dx2y2 : 0.021574 dxy : 0.008440 1 C s : 2.847016 s : 2.847016 pz : 0.961148 p : 2.884689 px : 1.036738 py : 0.886802 dz2 : 0.068652 d : 0.229351 dxz : 0.052594 dyz : 0.046664 dx2y2 : 0.040165 dxy : 0.021277 2 S s : 5.498223 s : 5.498223 pz : 3.488517 p : 10.221435 px : 3.632030 py : 3.100889 dz2 : 0.008775 d : 0.071804 dxz : 0.015190 dyz : 0.022080 dx2y2 : 0.018281 dxy : 0.007478 3 H s : 0.926814 s : 0.926814 pz : 0.021180 p : 0.074118 px : 0.015719 py : 0.037218 4 N s : 3.086200 s : 3.086200 pz : 1.288616 p : 3.991171 px : 1.211276 py : 1.491279 dz2 : 0.008641 d : 0.046089 dxz : 0.015860 dyz : 0.006293 dx2y2 : 0.007826 dxy : 0.007469 5 C s : 2.874379 s : 2.874379 pz : 1.120471 p : 3.132935 px : 0.913323 py : 1.099142 dz2 : 0.013789 d : 0.077419 dxz : 0.015843 dyz : 0.006599 dx2y2 : 0.024988 dxy : 0.016200 6 O s : 3.565173 s : 3.565173 pz : 1.514811 p : 4.671257 px : 1.657637 py : 1.498809 dz2 : 0.006517 d : 0.027059 dxz : 0.009308 dyz : 0.005482 dx2y2 : 0.002564 dxy : 0.003187 7 H s : 0.870573 s : 0.870573 pz : 0.028428 p : 0.057829 px : 0.012619 py : 0.016782 8 H s : 0.847250 s : 0.847250 pz : 0.032257 p : 0.061827 px : 0.014435 py : 0.015135 9 H s : 0.871208 s : 0.871208 pz : 0.011965 p : 0.057872 px : 0.009373 py : 0.036534 10 H s : 0.845501 s : 0.845501 pz : 0.037606 p : 0.062872 px : 0.012973 py : 0.012292 11 H s : 0.839289 s : 0.839289 pz : 0.011972 p : 0.062175 px : 0.011530 py : 0.038673 12 H s : 0.764533 s : 0.764533 pz : 0.042710 p : 0.119649 px : 0.044313 py : 0.032627 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 2 S s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.3613 6.0000 -0.3613 3.6836 3.6836 0.0000 1 C 5.8305 6.0000 0.1695 4.1180 4.1180 -0.0000 2 S 16.1190 16.0000 -0.1190 2.0839 2.0839 -0.0000 3 H 0.8947 1.0000 0.1053 0.9796 0.9796 0.0000 4 N 7.2302 7.0000 -0.2302 3.0175 3.0175 -0.0000 5 C 6.2919 6.0000 -0.2919 3.7871 3.7871 -0.0000 6 O 8.3048 8.0000 -0.3048 2.1697 2.1697 0.0000 7 H 0.8637 1.0000 0.1363 0.9508 0.9508 0.0000 8 H 0.8398 1.0000 0.1602 0.9934 0.9934 -0.0000 9 H 0.8638 1.0000 0.1362 0.9483 0.9483 0.0000 10 H 0.8172 1.0000 0.1828 0.9682 0.9682 0.0000 11 H 0.8173 1.0000 0.1827 0.9597 0.9597 0.0000 12 H 0.7659 1.0000 0.2341 0.9810 0.9810 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 0.8704 B( 0-C , 2-S ) : 0.9787 B( 0-C , 10-H ) : 0.9481 B( 0-C , 11-H ) : 0.9263 B( 1-C , 4-N ) : 1.2263 B( 1-C , 6-O ) : 2.0107 B( 2-S , 3-H ) : 0.9677 B( 4-N , 5-C ) : 0.9024 B( 4-N , 12-H ) : 0.8642 B( 5-C , 7-H ) : 0.9661 B( 5-C , 8-H ) : 0.9554 B( 5-C , 9-H ) : 0.9623 ------------------ HIRSHFELD ANALYSIS ------------------ Total integrated alpha density = 27.998932656 Total integrated beta density = 27.998932656 ATOM CHARGE SPIN VOLUME 0 C -5.167908 0.000000 2.876914 1 C -5.513482 0.000000 1.733576 2 S -15.295584 0.000000 5.015710 3 H -0.855861 0.000000 0.746686 4 N -6.462470 0.000000 1.517892 5 C -5.604187 0.000000 0.829041 6 O -7.643227 0.000000 1.136850 7 H -0.903760 0.000000 0.438040 8 H -0.943231 0.000000 0.349389 9 H -0.916781 0.000000 0.405043 10 H -0.856486 0.000000 0.537358 11 H -0.866032 0.000000 0.584529 12 H -0.893496 0.000000 0.954352 TOTAL -51.922505 0.000000 17.125380 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 5 sec Total time .... 5.194 sec Sum of individual times .... 5.208 sec (100.3%) Fock matrix formation .... 3.874 sec ( 74.6%) Coulomb formation .... 2.754 sec ( 71.1% of F) Split-RI-J .... 1.690 sec ( 43.6% of F) XC integration .... 1.090 sec ( 28.1% of F) Basis function eval. .... 0.179 sec ( 16.4% of XC) Density eval. .... 0.330 sec ( 30.3% of XC) XC-Functional eval. .... 0.049 sec ( 4.5% of XC) XC-Potential eval. .... 0.356 sec ( 32.7% of XC) Diagonalization .... 0.282 sec ( 5.4%) Density matrix formation .... 0.024 sec ( 0.5%) Population analysis .... 0.172 sec ( 3.3%) Initial guess .... 0.104 sec ( 2.0%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.093 sec ( 1.8%) DIIS solution .... 0.079 sec ( 1.5%) Grid generation .... 0.673 sec ( 13.0%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -646.339973491465 ------------------------- -------------------- *** 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 ... a2mNm.gbw Electron density file ... a2mNm.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -4.47458 -1.26049 0.54330 Nuclear contribution : 4.29788 1.91234 -1.33972 ----------------------------------------- Total Dipole Moment : -0.17671 0.65185 -0.79642 ----------------------------------------- Magnitude (a.u.) : 1.04423 Magnitude (Debye) : 2.65423 Transforming and storing MO dipole integrals ... done ... starting polarizability calculation Opening the Dipole integral file ... (a2mNm.dmo.tmp) done Reading Dipole-MO integrals ... done Solving CP-SCF equations ... ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... a2mNm.gbw Input Perturbation ... a2mNm.cpv.tmp Wavefunction output ... a2mNm.cpu.tmp Perturbation mode ... Real perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-07 Integral handling ... Direct Number of perturbations ... 3 Number of operators ... 2 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0... 27 to 28...158 Operator 1: Orbitals 0... 27 to 28...158 DFT calculation ... on Exchange functional (SCF) ... PBE Exchange functional (CP-SCF) ... PBE PBE kappa parameter XKappa (SCF) ... 0.804000 PBE kappa parameter XKappa (CP-SCF) ... 0.804000 Correlation functional (SCF) ... PBE Correlation functional (CP-SCF) ... PBE LDA part of GGA corr. LDAOpt (SCF) ... PW91-LDA LDA part of GGA corr. LDAOpt (CP-SCF) ... PW91-LDA Variables per vector in CP-SCF ... 7336 Number of vectors sought ... 3 Calculating the xc-kernel ... done CP-SCF ITERATION 0: CP-SCF ITERATION 1: 2.834850437 CP-SCF ITERATION 2: 0.254910983 CP-SCF ITERATION 3: 0.020200028 CP-SCF ITERATION 4: 0.001933071 CP-SCF ITERATION 5: 0.000141593 CP-SCF ITERATION 6: 0.000015430 CP-SCF ITERATION 7: 0.000000683 CP-SCF ITERATION 8: 0.000000041 ************************************************************ * Shut down parallel processing * ************************************************************ done Reading CP-SCF coefficients ... done Doing the polarizability tensor ... done Cleaning up ... done ------------------------- THE POLARIZABILITY TENSOR ------------------------- The raw cartesian tensor (atomic units): 80.12190 0.32129 2.07654 0.32129 57.47161 -9.90059 2.07654 -9.90059 65.21607 diagonalized tensor: 50.64272 71.69863 80.46822 0.04884 -0.17714 0.98297 -0.82294 -0.56486 -0.06090 -0.56603 0.80595 0.17336 Isotropic polarizability : 67.60319 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (8-process run) ---------------------------------------------------------------------------- Number of atoms ... 13 Central differences ... used Number of displacements ... 78 Numerical increment ... 0.005 bohr IR-spectrum generation ... on Raman-spectrum generation ... on Polarizability calculation ... 1 Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >a2mNm.lastscf Integral program output ... >a2mNm.lastint Gradient program output ... >a2mNm.lastgrad Dipole moment program output ... >a2mNm.lastmom <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 80.52 cm**-1 7: 99.27 cm**-1 8: 157.38 cm**-1 9: 182.63 cm**-1 10: 259.35 cm**-1 11: 299.94 cm**-1 12: 401.93 cm**-1 13: 523.69 cm**-1 14: 612.97 cm**-1 15: 649.07 cm**-1 16: 716.12 cm**-1 17: 774.61 cm**-1 18: 859.67 cm**-1 19: 961.92 cm**-1 20: 1073.12 cm**-1 21: 1110.89 cm**-1 22: 1136.69 cm**-1 23: 1168.63 cm**-1 24: 1214.26 cm**-1 25: 1232.93 cm**-1 26: 1388.89 cm**-1 27: 1390.89 cm**-1 28: 1445.48 cm**-1 29: 1453.14 cm**-1 30: 1523.86 cm**-1 31: 1702.95 cm**-1 32: 2594.87 cm**-1 33: 2965.86 cm**-1 34: 3013.72 cm**-1 35: 3021.73 cm**-1 36: 3071.63 cm**-1 37: 3072.96 cm**-1 38: 3450.33 cm**-1 ------------ NORMAL MODES ------------ These modes are the cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 -0.023180 -0.001565 0.034302 -0.015728 -0.005577 0.034616 1 0.190666 0.010311 -0.061517 -0.130235 -0.021423 0.048412 2 0.150095 0.007250 -0.100652 0.003480 -0.005352 -0.073360 3 0.007687 0.001641 0.002964 -0.037199 -0.013015 0.095824 4 0.027798 -0.008367 0.100103 -0.017555 -0.006520 -0.034742 5 0.031079 -0.004993 0.005684 0.119119 -0.022010 0.087314 6 0.006554 -0.001219 -0.071802 0.187475 -0.011314 -0.125773 7 -0.073845 -0.000676 -0.029855 0.042523 -0.016183 0.005480 8 -0.067991 -0.000604 0.018052 -0.048772 0.021852 -0.020341 9 -0.172280 0.018071 -0.244724 0.180406 0.824431 0.199074 10 0.018095 0.011238 -0.115145 -0.022834 0.226951 0.121780 11 -0.243340 -0.024415 0.188624 0.078333 -0.469674 -0.251461 12 -0.026104 -0.006482 0.032776 -0.160873 -0.017686 0.158915 13 0.143997 0.042857 0.221934 0.093350 0.058178 -0.042825 14 0.088224 0.022612 0.091008 0.132410 0.012768 0.101459 15 -0.006160 -0.001009 0.106112 -0.193916 -0.000757 0.095207 16 -0.017526 0.005817 -0.182576 -0.015100 -0.011242 0.132858 17 -0.020010 0.005041 -0.026992 -0.203143 0.025617 -0.215420 18 0.046602 0.008369 -0.016246 -0.001898 -0.001550 -0.093671 19 -0.172212 -0.046373 0.047046 -0.010482 0.012674 -0.123278 20 -0.082370 -0.025883 -0.003230 0.095875 -0.023117 0.183511 21 -0.175456 0.137027 -0.117588 -0.450670 -0.025961 -0.065703 22 0.076197 -0.459395 -0.323349 -0.080360 -0.005574 0.168134 23 -0.148044 0.322195 -0.050710 -0.284197 0.011460 -0.308252 24 0.040595 -0.072814 0.062548 0.009457 -0.029491 0.405339 25 -0.234781 0.505294 -0.322209 -0.008807 -0.071566 0.254151 26 -0.140748 0.261628 -0.061286 -0.320982 0.016708 -0.349482 27 0.131959 -0.066869 0.423533 -0.136118 0.062932 -0.093171 28 -0.027015 -0.033085 -0.239145 -0.032312 -0.018799 0.157481 29 0.140010 -0.568309 -0.062802 -0.298582 0.063873 -0.309709 30 0.012843 0.006474 -0.028635 -0.151723 0.024240 0.015620 31 0.515680 0.030521 -0.308565 -0.278545 -0.028246 -0.006734 32 0.108057 0.007032 -0.081273 -0.021174 0.008341 -0.070479 33 -0.116543 -0.013960 0.203090 0.051480 -0.021673 0.037925 34 0.140078 0.008041 -0.045549 -0.103034 -0.016830 0.055543 35 0.478049 0.027662 -0.302135 -0.181048 -0.020601 -0.116568 36 -0.048506 -0.000791 0.079455 -0.258670 0.026284 0.090962 37 0.198519 0.006913 0.188596 -0.016438 -0.113904 -0.118864 38 0.129555 0.003058 0.035294 0.176921 -0.094822 0.130954 12 13 14 15 16 17 0 -0.007138 0.046049 0.278481 -0.054624 -0.157490 0.029680 1 -0.053304 0.111058 0.141566 0.031576 0.195802 -0.020983 2 -0.022799 -0.011695 -0.159991 0.020531 -0.219873 0.159254 3 0.146126 -0.020595 0.131720 -0.033117 -0.022095 0.039439 4 -0.086359 0.204067 -0.051221 0.053568 -0.160771 -0.107466 5 0.207339 0.103178 -0.055455 0.038923 -0.049708 -0.065623 6 -0.215524 0.014295 -0.011421 0.015000 0.060214 -0.002082 7 0.110763 -0.031190 -0.003329 -0.003544 -0.060231 0.016483 8 -0.176356 0.015232 0.017155 0.007957 0.088903 -0.015681 9 -0.011723 0.063538 -0.148620 -0.192869 -0.326535 -0.420023 10 0.148201 0.111599 0.016680 0.014321 0.189109 0.286701 11 -0.250525 -0.254466 -0.018071 -0.023571 -0.373544 -0.519627 12 -0.083403 -0.015757 -0.098138 0.008055 0.018778 -0.016628 13 -0.108439 -0.101704 0.048563 0.016053 -0.023299 0.049700 14 0.145127 -0.064956 -0.019108 0.021966 0.103988 -0.044600 15 -0.127809 -0.044107 -0.177144 0.019968 -0.014583 0.020329 16 -0.077192 -0.017931 -0.045952 0.017857 -0.010964 0.009731 17 0.111038 0.014345 0.055045 -0.000752 0.011729 -0.013644 18 0.548108 -0.005813 -0.052417 0.016994 0.063507 -0.029460 19 0.063743 -0.084591 -0.044987 -0.030850 0.079882 0.013076 20 0.009954 -0.029043 0.104032 -0.038835 -0.018217 0.041591 21 -0.132865 0.059036 -0.097638 -0.004920 -0.117745 0.079183 22 -0.067236 0.003077 -0.068405 0.037967 0.008441 -0.007486 23 0.103755 0.050175 0.104512 -0.021607 -0.047779 0.022257 24 -0.112287 -0.087872 -0.332254 0.056148 0.134716 -0.078118 25 -0.070099 0.012276 -0.131825 0.009313 0.047602 -0.027947 26 0.102741 0.054617 0.116875 -0.027463 -0.056861 0.032127 27 -0.154185 -0.101192 -0.044165 -0.000288 -0.097204 0.089468 28 -0.073376 -0.006883 -0.062638 0.023369 -0.002517 0.000846 29 0.110942 0.027960 0.128630 0.003715 -0.052135 0.032879 30 -0.238001 -0.148168 0.372018 -0.116041 -0.107514 0.137356 31 -0.215407 -0.427598 0.241524 -0.185375 -0.012843 -0.419471 32 -0.078821 0.008806 -0.145838 0.035912 -0.163336 0.268139 33 -0.017659 0.400450 0.170038 0.045404 -0.395469 -0.055402 34 -0.004387 0.148582 0.125342 0.052256 0.253605 0.079287 35 -0.269038 -0.472273 -0.003499 -0.169491 -0.394005 -0.330695 36 -0.152284 -0.106982 -0.137497 0.161366 0.039322 -0.053432 37 -0.161486 0.365595 -0.504560 -0.799871 0.201375 0.080264 38 0.193389 0.203309 -0.202620 -0.438894 0.176670 0.000203 18 19 20 21 22 23 0 0.176524 0.024883 0.196119 -0.000250 -0.002774 -0.023161 1 -0.007126 -0.149433 0.055038 -0.013259 0.001114 0.001276 2 0.061092 -0.081299 -0.052583 -0.002953 -0.005154 -0.021964 3 -0.114256 -0.012123 -0.249184 0.004779 -0.037390 0.010144 4 -0.003247 0.116520 -0.125732 -0.000066 -0.002992 0.071009 5 -0.071577 0.058130 0.106666 -0.001744 0.012475 0.020283 6 -0.012515 0.011228 -0.003943 0.000717 0.000022 -0.000347 7 0.016112 0.017070 0.004181 0.002554 0.000707 -0.009305 8 -0.019039 0.031503 0.003422 0.004268 -0.003326 -0.014921 9 -0.083018 -0.433930 -0.042657 -0.035692 0.003569 0.106326 10 0.062900 0.341729 0.036915 0.032593 -0.004441 -0.100645 11 -0.107743 -0.581034 -0.057032 -0.052509 0.007180 0.158282 12 0.063031 0.004241 -0.317338 0.001871 0.090777 -0.040875 13 -0.088677 -0.020757 -0.055864 0.063317 -0.045799 -0.004241 14 0.187338 -0.010679 0.037386 0.028875 0.113197 0.004055 15 -0.059120 -0.001150 0.345605 0.006760 -0.054937 0.038024 16 -0.045499 0.005614 0.071765 -0.124337 0.055283 -0.022134 17 0.069730 0.004301 -0.065930 -0.062762 -0.126853 0.005274 18 -0.057303 0.004068 0.025400 -0.001704 -0.019416 0.007368 19 0.075921 -0.022725 0.024586 0.001901 0.029803 -0.013542 20 -0.148542 -0.010528 -0.029501 0.000973 -0.063814 0.004939 21 -0.383010 -0.037793 0.406819 0.551520 0.365959 0.054399 22 0.056239 -0.025102 0.055096 0.332277 -0.148502 0.066265 23 -0.134685 0.005505 -0.016182 -0.068872 0.176339 -0.033086 24 0.431746 0.002039 0.199222 -0.049773 -0.597327 0.074628 25 0.144670 -0.015506 0.049336 0.257670 -0.150842 0.053450 26 -0.158274 -0.006705 0.012726 0.134759 0.135357 0.012771 27 -0.389248 0.036351 0.314255 -0.612534 0.324143 -0.115977 28 -0.008065 -0.002376 0.075214 0.005812 0.023948 0.001795 29 -0.161575 -0.019496 0.031988 0.250234 0.269661 0.005706 30 0.338722 0.096222 -0.033294 -0.106336 0.201790 0.692499 31 -0.072196 0.315960 0.109176 0.043206 -0.030615 -0.110494 32 0.129736 -0.135205 -0.152939 -0.053855 0.078426 0.275745 33 0.243342 -0.270996 0.234937 0.075797 0.026839 -0.536145 34 -0.005968 -0.174187 0.028119 -0.034350 -0.006190 0.104355 35 0.013422 0.269306 0.058367 0.050220 0.016101 -0.171371 36 0.235632 -0.010847 -0.433168 0.020752 -0.145714 -0.111631 37 0.002931 -0.009007 -0.113552 0.011874 -0.178826 -0.042511 38 0.073161 0.005968 0.104125 -0.008595 0.286892 0.048965 24 25 26 27 28 29 0 -0.126142 0.092272 -0.040720 0.002695 -0.005824 -0.000566 1 -0.008515 -0.023803 -0.047055 0.007590 -0.000358 -0.001075 2 -0.010910 0.065324 0.039548 -0.007536 0.000642 -0.000689 3 0.174701 0.067348 -0.007387 0.026949 0.044397 0.005025 4 0.053566 0.040316 -0.003979 -0.003143 0.021443 0.002401 5 -0.103291 -0.031384 -0.000026 0.015168 -0.026052 -0.003815 6 0.005384 -0.004049 0.000855 -0.000273 0.000478 0.000088 7 0.006109 -0.008482 -0.002522 0.000409 0.000070 0.000002 8 0.004668 0.001241 0.002363 -0.000416 -0.000025 0.000050 9 -0.050592 0.062531 -0.001469 0.000807 0.000513 -0.000052 10 0.051480 -0.052993 -0.007792 0.001177 -0.000448 0.000650 11 -0.080881 0.087692 0.008698 -0.000656 0.000410 -0.000999 12 -0.065034 -0.001254 -0.009866 -0.010655 -0.049371 -0.007478 13 -0.036261 -0.016002 -0.002221 0.002518 -0.021797 0.009231 14 0.053105 0.029548 0.002748 -0.007496 0.023040 0.008883 15 0.076865 0.018399 -0.018302 -0.109063 0.028319 -0.002309 16 -0.006774 -0.001500 0.000130 -0.021737 0.028345 0.050080 17 0.039919 0.006502 -0.003517 0.012254 -0.061168 0.017147 18 -0.038929 -0.039439 0.006638 -0.013371 -0.004698 -0.000575 19 0.014564 0.014116 -0.003027 0.007882 -0.002904 0.001072 20 -0.029220 -0.042390 0.006917 -0.018497 0.003763 0.001680 21 -0.105615 -0.020504 0.083046 0.440743 -0.175357 0.357903 22 0.012060 -0.007162 -0.006528 0.061073 -0.573168 -0.203560 23 -0.040445 -0.003001 0.043286 0.197571 0.211448 0.292811 24 0.116664 0.003770 0.090365 0.582247 0.158830 0.105238 25 0.003262 -0.004983 0.036060 0.229081 0.157809 -0.630378 26 0.017990 0.015355 -0.053685 -0.297794 -0.073510 -0.336528 27 -0.081198 -0.027484 0.085240 0.454853 -0.184394 -0.391068 28 0.002303 0.002018 -0.012053 -0.093502 0.100334 0.064512 29 -0.051526 0.004356 0.036094 0.114207 0.637606 -0.248640 30 0.069147 -0.543549 0.194866 -0.027700 -0.026475 -0.002278 31 -0.010754 0.151480 0.670383 -0.116883 -0.034137 -0.004092 32 0.060708 -0.214566 -0.022625 0.007347 -0.000360 -0.000478 33 0.485120 -0.584189 0.289580 -0.049655 -0.023824 -0.006267 34 -0.125326 0.152915 0.059193 -0.012155 -0.004039 -0.001689 35 0.158890 -0.336859 -0.618857 0.110127 0.027443 0.005867 36 -0.577703 -0.239626 0.054214 -0.085966 0.199071 0.021126 37 -0.310707 -0.152089 0.026410 -0.035847 0.111413 0.016698 38 0.397762 0.187861 -0.045053 0.043208 -0.150493 -0.014366 30 31 32 33 34 35 0 0.014723 0.022595 -0.000167 0.000032 0.024715 -0.000119 1 0.004684 -0.004389 0.001056 0.000158 0.060318 0.000277 2 -0.004987 0.029603 0.000793 0.000014 -0.024659 0.000357 3 -0.128843 -0.338981 0.000027 0.000586 -0.000499 -0.000110 4 -0.051210 0.259096 0.000029 0.001276 0.000852 0.000398 5 0.055449 -0.589338 0.000151 -0.002178 -0.000918 0.000177 6 -0.000861 0.003102 -0.000397 -0.000046 -0.000110 0.000012 7 -0.000201 -0.001242 -0.027899 0.000021 0.000331 0.000024 8 0.000221 0.002869 -0.014582 0.000036 0.000128 0.000007 9 -0.001703 0.004681 0.013325 0.000132 0.000920 0.000026 10 0.001259 0.005194 0.886179 -0.000960 -0.011045 -0.000339 11 -0.000894 -0.003361 0.461805 -0.000680 -0.001589 -0.000154 12 0.133710 0.012230 -0.000002 -0.001736 -0.000160 0.000068 13 0.083270 -0.054219 0.000107 -0.000853 -0.000327 -0.000603 14 -0.119559 0.108301 0.000062 0.001096 0.000448 -0.000307 15 -0.007788 -0.032594 -0.000015 -0.041279 0.000305 -0.010023 16 -0.012204 0.004802 0.000024 -0.013861 -0.000029 0.082941 17 0.022451 -0.020496 0.000051 0.022410 0.000349 0.042460 18 0.024958 0.238866 -0.000075 0.000346 0.000063 0.000015 19 -0.001916 -0.137330 0.000012 -0.000205 -0.000187 -0.000088 20 0.010717 0.324721 -0.000126 0.000466 0.000208 0.000004 21 -0.230060 0.214984 0.000036 0.233302 -0.000020 0.238699 22 -0.289731 0.063931 -0.000517 -0.315933 0.000295 -0.300115 23 0.084546 0.070303 -0.000913 -0.542188 0.000624 -0.566344 24 0.219974 0.093251 0.000107 0.193120 -0.002939 -0.014227 25 0.065168 0.063110 -0.000129 -0.136615 0.002258 0.028701 26 -0.071237 -0.084711 0.000340 0.321913 -0.005161 -0.008165 27 -0.278314 0.230505 0.000070 0.087689 0.000171 -0.105561 28 0.043629 -0.042206 0.000510 0.616853 -0.001131 -0.711474 29 0.253787 0.023311 -0.000078 -0.038413 0.000282 0.070516 30 0.058307 -0.205741 0.002509 -0.001133 -0.176602 0.001241 31 0.047737 -0.079359 0.002008 0.000241 0.107091 -0.000709 32 0.002946 -0.069382 -0.004026 0.001305 0.471072 -0.003542 33 0.050053 -0.078005 -0.001049 -0.000639 -0.107883 -0.000065 34 0.006322 0.006543 -0.014578 -0.003015 -0.828645 -0.001503 35 -0.033348 0.040478 -0.001808 -0.000719 -0.179202 -0.000136 36 -0.592407 -0.161248 0.000670 -0.007872 -0.001108 0.000488 37 -0.294894 -0.136825 -0.001036 0.001936 -0.000356 -0.001894 38 0.379630 0.187036 -0.002262 -0.006240 0.000984 -0.000509 36 37 38 0 0.003309 -0.019736 0.000027 1 -0.009135 0.051879 -0.000304 2 -0.012142 0.072536 -0.000261 3 0.000383 0.000652 -0.000821 4 -0.000136 0.000270 0.001025 5 -0.000104 0.001951 -0.002004 6 0.000048 -0.000027 0.000122 7 -0.000047 0.000323 0.000005 8 0.000014 -0.000116 -0.000053 9 -0.000414 0.002193 -0.000050 10 0.001995 -0.011759 0.000851 11 0.000577 -0.003581 0.000353 12 -0.000550 -0.000182 -0.047361 13 0.000239 0.000351 0.020464 14 -0.000597 -0.000575 -0.051662 15 0.026056 0.004570 0.000616 16 -0.037238 -0.006661 0.000231 17 0.078019 0.013101 -0.000390 18 -0.000298 -0.000223 0.000440 19 -0.000084 0.000043 -0.000813 20 0.000146 -0.000589 0.001585 21 0.094528 0.014828 0.000528 22 -0.132471 -0.021217 -0.001188 23 -0.205780 -0.032520 -0.001786 24 -0.445335 -0.075846 0.014467 25 0.307892 0.052101 -0.004418 26 -0.725000 -0.123081 0.012758 27 0.040379 0.006855 -0.000336 28 0.272662 0.049276 0.002143 29 -0.007192 -0.001624 -0.000033 30 -0.050038 0.300000 -0.001802 31 0.023606 -0.141618 0.001622 32 0.129440 -0.779070 0.001828 33 0.012774 -0.071538 -0.000508 34 0.086675 -0.483476 0.001165 35 0.015638 -0.086812 0.000046 36 0.004462 0.003341 0.637089 37 -0.006674 -0.001169 -0.283127 38 0.014106 0.004041 0.712884 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 80.52 8.310246 ( -1.028356 2.427068 1.167078) 7: 99.27 0.376139 ( 0.090840 0.550215 0.255246) 8: 157.38 5.986589 ( 0.966751 -2.094034 -0.816702) 9: 182.63 5.522477 ( -1.675080 -1.263711 -1.058121) 10: 259.35 24.159652 ( 3.762866 -1.818386 -2.587270) 11: 299.94 18.749449 ( 3.523167 1.272126 -2.172197) 12: 401.93 6.735388 ( -2.544028 -0.512425 0.026977) 13: 523.69 15.218759 ( -0.827738 3.758048 0.640849) 14: 612.97 6.684022 ( 0.307995 -1.142549 -2.298639) 15: 649.07 33.622365 ( 0.466834 -4.916215 -3.038958) 16: 716.12 23.164608 ( -4.078724 1.787928 -1.825357) 17: 774.61 1.992713 ( 1.275245 -0.279852 0.536792) 18: 859.67 5.906245 ( 1.368720 0.838574 -1.824732) 19: 961.92 10.943474 ( 0.994294 2.315317 2.143400) 20: 1073.12 1.412677 ( -0.860705 -0.344431 0.743795) 21: 1110.89 0.738190 ( 0.020401 -0.671530 0.535557) 22: 1136.69 31.329869 ( -3.905908 -2.082284 3.426053) 23: 1168.63 11.171682 ( 0.671713 1.202062 -3.045575) 24: 1214.26 35.107640 ( 4.182482 3.084622 -2.845978) 25: 1232.93 13.853081 ( 2.928002 -1.437190 1.792867) 26: 1388.89 17.653783 ( 3.405811 2.012042 -1.416305) 27: 1390.89 24.221721 ( 1.053728 -2.037650 4.354235) 28: 1445.48 49.216161 ( 6.878508 1.231887 -0.620277) 29: 1453.14 9.377129 ( 1.132082 -2.496960 -1.364078) 30: 1523.86 164.746928 (-10.422782 -4.082960 6.280285) 31: 1702.95 249.611870 ( -4.049377 6.568326 -13.786643) 32: 2594.87 3.540315 ( -0.358594 -1.673240 -0.782299) 33: 2965.86 59.026096 ( -6.086395 -2.633610 3.878915) 34: 3013.72 2.131571 ( -0.538425 1.035223 -0.877487) 35: 3021.73 25.748483 ( -0.410547 4.513920 2.281329) 36: 3071.63 1.251000 ( 0.957670 -0.209475 0.538506) 37: 3072.96 0.087969 ( 0.083662 -0.206398 0.195881) 38: 3450.33 77.328266 ( 7.765152 -1.655185 3.780350) -------------- RAMAN SPECTRUM -------------- Mode freq (cm**-1) Activity Depolarization ------------------------------------------------------------------- 6: 80.52 0.460134 0.701710 7: 99.27 0.469504 0.734088 8: 157.38 0.532159 0.733368 9: 182.63 0.758809 0.738289 10: 259.35 6.219085 0.746776 11: 299.94 2.921273 0.178041 12: 401.93 6.441648 0.424690 13: 523.69 0.860675 0.446390 14: 612.97 1.689023 0.412463 15: 649.07 3.458327 0.610294 16: 716.12 13.631515 0.175610 17: 774.61 7.135972 0.181377 18: 859.67 6.150387 0.520587 19: 961.92 4.001500 0.701623 20: 1073.12 1.490725 0.742891 21: 1110.89 3.222841 0.749949 22: 1136.69 4.897185 0.699001 23: 1168.63 7.071654 0.630077 24: 1214.26 9.079455 0.746448 25: 1232.93 10.011275 0.749982 26: 1388.89 8.111922 0.734594 27: 1390.89 4.647779 0.585327 28: 1445.48 21.758398 0.529463 29: 1453.14 14.463075 0.749999 30: 1523.86 6.784552 0.525351 31: 1702.95 17.594988 0.207244 32: 2594.87 116.505414 0.279754 33: 2965.86 227.336497 0.053363 34: 3013.72 123.754746 0.056900 35: 3021.73 101.896265 0.748611 36: 3071.63 39.924173 0.729172 37: 3072.96 64.636805 0.590770 38: 3450.33 117.890644 0.149386 The first frequency considered to be a vibration is 6 The total number of vibrations considered is 33 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 105.15 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes) are not treated as such but are treated as vibrations and this may case some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strinctly harmonic ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excietd vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -646.33997293 Eh Zero point energy ... 0.09935525 Eh 62.35 kcal/mol Thermal vibrational correction ... 0.00487892 Eh 3.06 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -646.23290621 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00771147 Eh 4.84 kcal/mol Non-thermal (ZPE) correction 0.09935525 Eh 62.35 kcal/mol ----------------------------------------------------------------------- Total correction 0.10706672 Eh 67.19 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -646.23290621 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -646.23196200 Eh ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00895494 Eh 5.62 kcal/mol Rotational entropy ... 0.01216064 Eh 7.63 kcal/mol Translational entropy ... 0.01894243 Eh 11.89 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04005801 Eh 25.14 kcal/mol CAUTION: The rotational entropy is not quite correctly treated here because it includes a symmetry number that is not yet correctly implemented in ORCA! For a nonlinear molecule the correct rotational entropy is: S(rot) = R*(ln(qrot/sn)+1.5) R = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K qrot = 262544.8891106 sn is the rotational symmetry number. We have assumed 3 here if it is different for your molecule then you should correct the printed rotational entropy by manually evaluating the equation as given above For convenience we print out the resulting values for sn=1 - 12: sn= 1 qrot/sn= 262544.8891 T*S(rot)= 8.28 kcal/mol T*S(tot)= 25.79 kcal/mol sn= 2 qrot/sn= 131272.4446 T*S(rot)= 7.87 kcal/mol T*S(tot)= 25.38 kcal/mol sn= 3 qrot/sn= 87514.9630 T*S(rot)= 7.63 kcal/mol T*S(tot)= 25.14 kcal/mol sn= 4 qrot/sn= 65636.2223 T*S(rot)= 7.46 kcal/mol T*S(tot)= 24.97 kcal/mol sn= 5 qrot/sn= 52508.9778 T*S(rot)= 7.33 kcal/mol T*S(tot)= 24.83 kcal/mol sn= 6 qrot/sn= 43757.4815 T*S(rot)= 7.22 kcal/mol T*S(tot)= 24.73 kcal/mol sn= 7 qrot/sn= 37506.4127 T*S(rot)= 7.13 kcal/mol T*S(tot)= 24.63 kcal/mol sn= 8 qrot/sn= 32818.1111 T*S(rot)= 7.05 kcal/mol T*S(tot)= 24.56 kcal/mol sn= 9 qrot/sn= 29171.6543 T*S(rot)= 6.98 kcal/mol T*S(tot)= 24.49 kcal/mol sn=10 qrot/sn= 26254.4889 T*S(rot)= 6.92 kcal/mol T*S(tot)= 24.42 kcal/mol sn=11 qrot/sn= 23867.7172 T*S(rot)= 6.86 kcal/mol T*S(tot)= 24.37 kcal/mol sn=12 qrot/sn= 21878.7408 T*S(rot)= 6.81 kcal/mol T*S(tot)= 24.32 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -646.23196200 Eh Total entropy correction ... -0.04005801 Eh -25.14 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -646.27202001 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.06795292 Eh 42.64 kcal/mol Total Time for Numerical Frequencies : 1805.281 sec Timings for individual modules: Sum of individual times ... 65.926 sec (= 1.099 min) GTO integral calculation ... 5.526 sec (= 0.092 min) 8.4 % SCF iterations ... 23.446 sec (= 0.391 min) 35.6 % Solution of CP-SCF eqns. ... 26.265 sec (= 0.438 min) 39.8 % SCF Gradient evaluation ... 10.545 sec (= 0.176 min) 16.0 % Geometry relaxation ... 0.144 sec (= 0.002 min) 0.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 30 minutes 49 seconds 138 msec ------------------------------------------------------------------------------ ORCA CHELPG CHARGES GENERATION ------------------------------------------------------------------------------ GBW file ... a2mNm.gbw Reading the GBW file ... done Grid spacing ... 0.300000 Point Cut-Off ... 2.800000 Van-der-Waals Radii ... COSMO Total charge ... 0 Number of points X direction ... 35 Number of points Y direction ... 29 Number of points Z direction ... 29 Maximum number of possible points ... 29435 Final number of points ... 9681 CHELPG Charges -------------------------------- 0 C : -0.365322 1 C : 0.543054 2 S : -0.259737 3 H : 0.189092 4 N : -0.238549 5 C : -0.234732 6 O : -0.541671 7 H : 0.103389 8 H : 0.137105 9 H : 0.097188 10 H : 0.156889 11 H : 0.211259 12 H : 0.202035 -------------------------------- Total charge: 0.000000 -------------------------------- CHELPG charges calculated... Timings for individual parts in CHELPG calculation: Grid generation ... 0.011 sec (= 0.000 min) Potential calculation ... 8.928 sec (= 0.149 min) Fit to the potential ... 0.028 sec (= 0.000 min) ------------------------------------------------------------------------------