***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 016_Freq_OH+.inp | 1> #Calculationg Frequencies for [MnVII(O)(O3)]-+H+ Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> %MOInp "016_Opt_OH+.gbw" | 12> | 13> * xyz 0 1 | 14> Mn 0.02323166940698 0.0163468810225 0.00630996422013 newGTO "def2-TZVPP" end | 15> O 0.0141671284061 -0.0451503868075 1.72742678679468 newGTO "def2-TZVP" end | 16> H 0.43034806874236 0.74014677425238 2.12189880507688 newGTO "def2-TZVP" end | 17> O 1.48986350000903 0.01919855340126 -0.50933290201498 newGTO "def2-TZVP" end | 18> O -0.72944333145363 -1.25989009783828 -0.45597168963794 newGTO "def2-TZVP" end | 19> O -0.70087980270129 1.31041787262757 -0.46213638758552 newGTO "def2-TZVP" end | 20> * | 21> | 22> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Mn 0.023232 0.016347 0.006310 O 0.014167 -0.045150 1.727427 H 0.430348 0.740147 2.121899 O 1.489864 0.019199 -0.509333 O -0.729443 -1.259890 -0.455972 O -0.700880 1.310418 -0.462136 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Mn 25.0000 0 54.940 0.043901 0.030891 0.011924 1 O 8.0000 0 15.999 0.026772 -0.085322 3.264364 2 H 1.0000 0 1.008 0.813240 1.398675 4.009808 3 O 8.0000 0 15.999 2.815434 0.036280 -0.962500 4 O 8.0000 0 15.999 -1.378448 -2.380847 -0.861662 5 O 8.0000 0 15.999 -1.324471 2.476331 -0.873311 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.722239006875 0.00000000 0.00000000 H 2 1 0 0.972371523378 111.98262341 0.00000000 O 1 2 3 1.554639708765 109.66345190 62.98336378 O 1 2 3 1.552096907614 105.41066650 182.67139798 O 1 2 3 1.555120297557 109.16532508 302.71847029 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.254560060151 0.00000000 0.00000000 H 2 1 0 1.837515879607 111.98262341 0.00000000 O 1 2 3 2.937843286485 109.66345190 62.98336378 O 1 2 3 2.933038088697 105.41066650 182.67139798 O 1 2 3 2.938751467684 109.16532508 302.71847029 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type Mn : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3O basis set group => 2 Atom 4O basis set group => 2 Atom 5O basis set group => 2 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 3 groups of distinct atoms Group 1 Type Mn : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3O basis set group => 2 Atom 4O basis set group => 2 Atom 5O basis set group => 2 ************************************************************ * Program running with 16 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 ... 125 # of primitive gaussian functions ... 303 # of contracted shells ... 66 # of contracted basis functions ... 194 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 139 # of primitive gaussian functions ... 403 # of contracted shells ... 88 # of contracted aux-basis functions ... 296 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 1.53 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 ( 0.000 sec) 2108 of 2211 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.000 sec) Storage of shell pair data ... done ( 0.002 sec) Shell pair data done in ( 0.003 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.648 sec ( 0.011 min) One electron matrix time ... 0.033 sec ( 0.001 min) = 5.1% Schwartz matrix evaluation time ... 0.235 sec ( 0.004 min) = 36.2% Two index repulsion integral time ... 0.011 sec ( 0.000 min) = 1.7% Cholesky decomposition of V ... 0.337 sec ( 0.006 min) = 51.9% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 296 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 016_Freq_OH+ Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 58 Basis Dimension Dim .... 194 Nuclear Repulsion ENuc .... 358.0971693714 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.281e-03 Time for diagonalization ... 0.007 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.019 sec Total time needed ... 0.026 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 016_Opt_OH+.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.1 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) ... 10570 ( 0.0 sec) # of grid points (after weights+screening) ... 10329 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10329 Total number of batches ... 164 Average number of points per batch ... 62 Average number of grid points per atom ... 1722 Average number of shells per batch ... 54.08 (81.94%) Average number of basis functions per batch ... 169.92 (87.59%) Average number of large shells per batch ... 49.25 (91.06%) Average number of large basis fcns per batch ... 156.08 (91.86%) Maximum spatial batch extension ... 2.94, 2.48, 2.66 au Average spatial batch extension ... 0.12, 0.12, 0.12 au Time for grid setup = 0.046 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 3706 ( 0.0 sec) # of grid points (after weights+screening) ... 3632 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 3632 Total number of batches ... 59 Average number of points per batch ... 61 Average number of grid points per atom ... 605 Average number of shells per batch ... 48.60 (73.64%) Average number of basis functions per batch ... 150.20 (77.42%) Average number of large shells per batch ... 44.60 (91.77%) Average number of large basis fcns per batch ... 140.60 (93.61%) Maximum spatial batch extension ... 2.95, 2.74, 3.45 au Average spatial batch extension ... 0.17, 0.16, 0.17 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 4610 ( 0.0 sec) # of grid points (after weights+screening) ... 4514 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 4514 Total number of batches ... 73 Average number of points per batch ... 61 Average number of grid points per atom ... 752 Average number of shells per batch ... 50.17 (76.01%) Average number of basis functions per batch ... 156.17 (80.50%) Average number of large shells per batch ... 46.00 (91.69%) Average number of large basis fcns per batch ... 146.67 (93.92%) Maximum spatial batch extension ... 2.91, 2.93, 3.32 au Average spatial batch extension ... 0.15, 0.17, 0.16 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 8960 ( 0.0 sec) # of grid points (after weights+screening) ... 8758 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8758 Total number of batches ... 139 Average number of points per batch ... 63 Average number of grid points per atom ... 1460 Average number of shells per batch ... 52.90 (80.15%) Average number of basis functions per batch ... 166.30 (85.72%) Average number of large shells per batch ... 48.00 (90.74%) Average number of large basis fcns per batch ... 152.80 (91.88%) Maximum spatial batch extension ... 2.50, 2.26, 2.79 au Average spatial batch extension ... 0.13, 0.11, 0.12 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.253 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Mn used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 230 GEPOL Volume ... 551.7953 GEPOL Surface-area ... 363.6417 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -1452.01182288 -1452.0118228824 0.000002 0.000002 0.000000 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 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) ... 37906 ( 0.0 sec) # of grid points (after weights+screening) ... 36773 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 36773 Total number of batches ... 578 Average number of points per batch ... 63 Average number of grid points per atom ... 6129 Average number of shells per batch ... 55.74 (84.45%) Average number of basis functions per batch ... 176.68 (91.07%) Average number of large shells per batch ... 50.26 (90.18%) Average number of large basis fcns per batch ... 160.79 (91.00%) Maximum spatial batch extension ... 1.93, 1.76, 1.89 au Average spatial batch extension ... 0.08, 0.08, 0.08 au Final grid set up in 0.2 sec Final integration ... done ( 0.2 sec) Change in XC energy ... 0.000402985 Integrated number of electrons ... 57.999984737 Previous integrated no of electrons ... 58.000085178 Old exchange energy = -9.663001104 Eh New exchange energy = -9.662652002 Eh Exchange energy change after final integration = 0.000349101 Eh Total energy after final integration = -1452.011070796 Eh Final COS-X integration done in = 0.568 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1452.01107080 Eh -39511.22995 eV Components: Nuclear Repulsion : 358.09716937 Eh 9744.31937 eV Electronic Energy : -1810.10824017 Eh -49255.54932 eV One Electron Energy: -2711.81497346 Eh -73792.23695 eV Two Electron Energy: 901.70673329 Eh 24536.68763 eV CPCM Dielectric : -0.01113206 Eh -0.30292 eV Virial components: Potential Energy : -2901.73822238 Eh -78960.31130 eV Kinetic Energy : 1449.72715159 Eh 39449.08135 eV Virial Ratio : 2.00157541 DFT components: N(Alpha) : 28.999992368474 electrons N(Beta) : 28.999992368474 electrons N(Total) : 57.999984736947 electrons E(X) : -73.484186983621 Eh E(C) : -2.752848663321 Eh E(XC) : -76.237035646942 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.01688189 Charge-correction : 0.00042018 Eh 0.01143 eV Free-energy (cav+disp) : 0.00320278 Eh 0.08715 eV Corrected G(solv) : -1452.00744784 Eh -39511.13136 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.1609e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5543e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8690e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9317e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.4762e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (016_Freq_OH+.gbw) **** **** DENSITY FILE WAS UPDATED (016_Freq_OH+.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (016_Freq_OH+.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 -235.005642 -6394.8286 1 1.0000 -27.372914 -744.8549 2 1.0000 -23.495898 -639.3559 3 1.0000 -23.495589 -639.3475 4 1.0000 -23.494887 -639.3284 5 1.0000 -19.031433 -517.8716 6 1.0000 -19.027210 -517.7567 7 1.0000 -19.026469 -517.7365 8 1.0000 -19.006566 -517.1950 9 1.0000 -3.293685 -89.6257 10 1.0000 -2.177055 -59.2407 11 1.0000 -2.175397 -59.1956 12 1.0000 -2.167084 -58.9694 13 1.0000 -0.995663 -27.0934 14 1.0000 -0.956648 -26.0317 15 1.0000 -0.941632 -25.6231 16 1.0000 -0.939962 -25.5777 17 1.0000 -0.529821 -14.4172 18 1.0000 -0.482969 -13.1422 19 1.0000 -0.482782 -13.1372 20 1.0000 -0.467848 -12.7308 21 1.0000 -0.465137 -12.6570 22 1.0000 -0.435130 -11.8405 23 1.0000 -0.390628 -10.6295 24 1.0000 -0.378797 -10.3076 25 1.0000 -0.371825 -10.1179 26 1.0000 -0.349799 -9.5185 27 1.0000 -0.327505 -8.9119 28 1.0000 -0.324171 -8.8211 29 0.0000 -0.200527 -5.4566 30 0.0000 -0.195033 -5.3071 31 0.0000 -0.145282 -3.9533 32 0.0000 -0.116304 -3.1648 33 0.0000 -0.110849 -3.0164 34 0.0000 -0.000196 -0.0053 35 0.0000 0.065126 1.7722 36 0.0000 0.114717 3.1216 37 0.0000 0.116332 3.1655 38 0.0000 0.150864 4.1052 39 0.0000 0.182836 4.9752 40 0.0000 0.186735 5.0813 41 0.0000 0.197338 5.3698 42 0.0000 0.201244 5.4761 43 0.0000 0.240534 6.5453 44 0.0000 0.279366 7.6019 45 0.0000 0.368108 10.0167 46 0.0000 0.424726 11.5574 47 0.0000 0.430662 11.7189 48 0.0000 0.460149 12.5213 49 0.0000 0.470795 12.8110 50 0.0000 0.499212 13.5842 51 0.0000 0.510226 13.8840 52 0.0000 0.512001 13.9323 53 0.0000 0.515337 14.0230 54 0.0000 0.517001 14.0683 55 0.0000 0.601967 16.3803 56 0.0000 0.609330 16.5807 57 0.0000 0.615110 16.7380 58 0.0000 0.642970 17.4961 59 0.0000 0.675025 18.3684 60 0.0000 0.704130 19.1604 61 0.0000 0.772660 21.0252 62 0.0000 0.796793 21.6818 63 0.0000 0.805437 21.9171 64 0.0000 0.812447 22.1078 65 0.0000 0.842670 22.9302 66 0.0000 0.886191 24.1145 67 0.0000 0.949100 25.8263 68 0.0000 0.970975 26.4216 69 0.0000 1.001493 27.2520 70 0.0000 1.200453 32.6660 71 0.0000 1.220223 33.2040 72 0.0000 1.265378 34.4327 73 0.0000 1.299364 35.3575 74 0.0000 1.331806 36.2403 75 0.0000 1.389325 37.8055 76 0.0000 1.423244 38.7284 77 0.0000 1.450272 39.4639 78 0.0000 1.482439 40.3392 79 0.0000 1.537291 41.8318 80 0.0000 1.612759 43.8854 81 0.0000 1.635646 44.5082 82 0.0000 1.656843 45.0850 83 0.0000 1.701087 46.2889 84 0.0000 1.731873 47.1267 85 0.0000 1.749651 47.6104 86 0.0000 1.758138 47.8414 87 0.0000 1.813671 49.3525 88 0.0000 1.921101 52.2758 89 0.0000 2.001046 54.4512 90 0.0000 2.042310 55.5741 91 0.0000 2.127426 57.8902 92 0.0000 2.181788 59.3695 93 0.0000 2.205019 60.0016 94 0.0000 2.219103 60.3849 95 0.0000 2.251347 61.2623 96 0.0000 2.291468 62.3540 97 0.0000 2.333761 63.5049 98 0.0000 2.355351 64.0924 99 0.0000 2.355478 64.0958 100 0.0000 2.380463 64.7757 101 0.0000 2.391799 65.0842 102 0.0000 2.483153 67.5700 103 0.0000 2.511284 68.3355 104 0.0000 2.636584 71.7451 105 0.0000 2.660417 72.3936 106 0.0000 2.732696 74.3604 107 0.0000 2.780217 75.6536 108 0.0000 2.791422 75.9584 109 0.0000 2.799422 76.1762 110 0.0000 2.838077 77.2280 111 0.0000 2.845285 77.4241 112 0.0000 2.887264 78.5665 113 0.0000 2.894288 78.7576 114 0.0000 2.918474 79.4157 115 0.0000 2.949748 80.2667 116 0.0000 3.004329 81.7519 117 0.0000 3.020569 82.1939 118 0.0000 3.024642 82.3047 119 0.0000 3.033801 82.5539 120 0.0000 3.073695 83.6395 121 0.0000 3.538415 96.2852 122 0.0000 3.773413 102.6798 123 0.0000 3.919990 106.6684 124 0.0000 4.088946 111.2659 125 0.0000 4.119682 112.1022 126 0.0000 4.918798 133.8473 127 0.0000 4.935089 134.2906 128 0.0000 4.944037 134.5341 129 0.0000 4.987598 135.7195 130 0.0000 5.000258 136.0639 131 0.0000 5.002113 136.1144 132 0.0000 5.003093 136.1411 133 0.0000 5.009172 136.3065 134 0.0000 5.012215 136.3893 135 0.0000 5.018737 136.5668 136 0.0000 5.024405 136.7210 137 0.0000 5.069746 137.9548 138 0.0000 5.085634 138.3871 139 0.0000 5.100739 138.7982 140 0.0000 5.102756 138.8530 141 0.0000 5.124057 139.4327 142 0.0000 5.163319 140.5011 143 0.0000 5.196024 141.3910 144 0.0000 5.254942 142.9943 145 0.0000 5.262350 143.1958 146 0.0000 5.289408 143.9321 147 0.0000 5.326477 144.9408 148 0.0000 5.329227 145.0156 149 0.0000 5.403507 147.0369 150 0.0000 5.743839 156.2978 151 0.0000 5.847012 159.1053 152 0.0000 5.849035 159.1603 153 0.0000 6.040038 164.3578 154 0.0000 6.081946 165.4982 155 0.0000 6.086336 165.6176 156 0.0000 6.097033 165.9087 157 0.0000 6.156987 167.5401 158 0.0000 6.205265 168.8538 159 0.0000 6.227781 169.4666 160 0.0000 6.256563 170.2497 161 0.0000 6.268930 170.5862 162 0.0000 6.292439 171.2260 163 0.0000 6.305447 171.5799 164 0.0000 6.379106 173.5843 165 0.0000 6.426140 174.8642 166 0.0000 6.433236 175.0572 167 0.0000 6.553593 178.3323 168 0.0000 6.607733 179.8056 169 0.0000 6.616401 180.0414 170 0.0000 6.771201 184.2537 171 0.0000 6.845341 186.2712 172 0.0000 6.885675 187.3687 173 0.0000 6.941787 188.8956 174 0.0000 7.093045 193.0116 175 0.0000 7.130178 194.0220 176 0.0000 7.144424 194.4097 177 0.0000 7.238399 196.9669 178 0.0000 7.252088 197.3393 179 0.0000 7.272544 197.8960 180 0.0000 7.676217 208.8805 181 0.0000 7.842633 213.4089 182 0.0000 7.871946 214.2065 183 0.0000 8.211564 223.4480 184 0.0000 8.245919 224.3829 185 0.0000 8.258599 224.7279 186 0.0000 8.269667 225.0291 187 0.0000 8.281252 225.3443 188 0.0000 8.319526 226.3858 189 0.0000 8.411688 228.8937 190 0.0000 43.321716 1178.8438 191 0.0000 43.426463 1181.6941 192 0.0000 43.443392 1182.1548 193 0.0000 43.459976 1182.6061 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -235.005642 -6394.8286 1 1.0000 -27.372914 -744.8549 2 1.0000 -23.495898 -639.3559 3 1.0000 -23.495589 -639.3475 4 1.0000 -23.494887 -639.3284 5 1.0000 -19.031433 -517.8716 6 1.0000 -19.027210 -517.7567 7 1.0000 -19.026469 -517.7365 8 1.0000 -19.006566 -517.1950 9 1.0000 -3.293685 -89.6257 10 1.0000 -2.177055 -59.2407 11 1.0000 -2.175397 -59.1956 12 1.0000 -2.167084 -58.9694 13 1.0000 -0.995663 -27.0934 14 1.0000 -0.956648 -26.0317 15 1.0000 -0.941632 -25.6231 16 1.0000 -0.939962 -25.5777 17 1.0000 -0.529821 -14.4172 18 1.0000 -0.482969 -13.1422 19 1.0000 -0.482782 -13.1372 20 1.0000 -0.467848 -12.7308 21 1.0000 -0.465137 -12.6570 22 1.0000 -0.435130 -11.8405 23 1.0000 -0.390628 -10.6295 24 1.0000 -0.378797 -10.3076 25 1.0000 -0.371825 -10.1179 26 1.0000 -0.349799 -9.5185 27 1.0000 -0.327505 -8.9119 28 1.0000 -0.324171 -8.8211 29 0.0000 -0.200527 -5.4566 30 0.0000 -0.195033 -5.3071 31 0.0000 -0.145282 -3.9533 32 0.0000 -0.116304 -3.1648 33 0.0000 -0.110849 -3.0164 34 0.0000 -0.000196 -0.0053 35 0.0000 0.065126 1.7722 36 0.0000 0.114717 3.1216 37 0.0000 0.116332 3.1655 38 0.0000 0.150864 4.1052 39 0.0000 0.182836 4.9752 40 0.0000 0.186735 5.0813 41 0.0000 0.197338 5.3698 42 0.0000 0.201244 5.4761 43 0.0000 0.240534 6.5453 44 0.0000 0.279366 7.6019 45 0.0000 0.368108 10.0167 46 0.0000 0.424726 11.5574 47 0.0000 0.430662 11.7189 48 0.0000 0.460149 12.5213 49 0.0000 0.470795 12.8110 50 0.0000 0.499212 13.5842 51 0.0000 0.510226 13.8840 52 0.0000 0.512001 13.9323 53 0.0000 0.515337 14.0230 54 0.0000 0.517001 14.0683 55 0.0000 0.601967 16.3803 56 0.0000 0.609330 16.5807 57 0.0000 0.615110 16.7380 58 0.0000 0.642970 17.4961 59 0.0000 0.675025 18.3684 60 0.0000 0.704130 19.1604 61 0.0000 0.772660 21.0252 62 0.0000 0.796793 21.6818 63 0.0000 0.805437 21.9171 64 0.0000 0.812447 22.1078 65 0.0000 0.842670 22.9302 66 0.0000 0.886191 24.1145 67 0.0000 0.949100 25.8263 68 0.0000 0.970975 26.4216 69 0.0000 1.001493 27.2520 70 0.0000 1.200453 32.6660 71 0.0000 1.220223 33.2040 72 0.0000 1.265378 34.4327 73 0.0000 1.299364 35.3575 74 0.0000 1.331806 36.2403 75 0.0000 1.389325 37.8055 76 0.0000 1.423244 38.7284 77 0.0000 1.450272 39.4639 78 0.0000 1.482439 40.3392 79 0.0000 1.537291 41.8318 80 0.0000 1.612759 43.8854 81 0.0000 1.635646 44.5082 82 0.0000 1.656843 45.0850 83 0.0000 1.701087 46.2889 84 0.0000 1.731873 47.1267 85 0.0000 1.749651 47.6104 86 0.0000 1.758138 47.8414 87 0.0000 1.813671 49.3525 88 0.0000 1.921101 52.2758 89 0.0000 2.001046 54.4512 90 0.0000 2.042310 55.5741 91 0.0000 2.127426 57.8902 92 0.0000 2.181788 59.3695 93 0.0000 2.205019 60.0016 94 0.0000 2.219103 60.3849 95 0.0000 2.251347 61.2623 96 0.0000 2.291468 62.3540 97 0.0000 2.333761 63.5049 98 0.0000 2.355351 64.0924 99 0.0000 2.355478 64.0958 100 0.0000 2.380463 64.7757 101 0.0000 2.391799 65.0842 102 0.0000 2.483153 67.5700 103 0.0000 2.511284 68.3355 104 0.0000 2.636584 71.7451 105 0.0000 2.660417 72.3936 106 0.0000 2.732696 74.3604 107 0.0000 2.780217 75.6536 108 0.0000 2.791422 75.9584 109 0.0000 2.799422 76.1762 110 0.0000 2.838077 77.2280 111 0.0000 2.845285 77.4241 112 0.0000 2.887264 78.5665 113 0.0000 2.894288 78.7576 114 0.0000 2.918474 79.4157 115 0.0000 2.949748 80.2667 116 0.0000 3.004329 81.7519 117 0.0000 3.020569 82.1939 118 0.0000 3.024642 82.3047 119 0.0000 3.033801 82.5539 120 0.0000 3.073695 83.6395 121 0.0000 3.538415 96.2852 122 0.0000 3.773413 102.6798 123 0.0000 3.919990 106.6684 124 0.0000 4.088946 111.2659 125 0.0000 4.119682 112.1022 126 0.0000 4.918798 133.8473 127 0.0000 4.935089 134.2906 128 0.0000 4.944037 134.5341 129 0.0000 4.987598 135.7195 130 0.0000 5.000258 136.0639 131 0.0000 5.002113 136.1144 132 0.0000 5.003093 136.1411 133 0.0000 5.009172 136.3065 134 0.0000 5.012215 136.3893 135 0.0000 5.018737 136.5668 136 0.0000 5.024405 136.7210 137 0.0000 5.069746 137.9548 138 0.0000 5.085634 138.3871 139 0.0000 5.100739 138.7982 140 0.0000 5.102756 138.8530 141 0.0000 5.124057 139.4327 142 0.0000 5.163319 140.5011 143 0.0000 5.196024 141.3910 144 0.0000 5.254942 142.9943 145 0.0000 5.262350 143.1958 146 0.0000 5.289408 143.9321 147 0.0000 5.326477 144.9408 148 0.0000 5.329227 145.0156 149 0.0000 5.403507 147.0369 150 0.0000 5.743839 156.2978 151 0.0000 5.847012 159.1053 152 0.0000 5.849035 159.1603 153 0.0000 6.040038 164.3578 154 0.0000 6.081946 165.4982 155 0.0000 6.086336 165.6176 156 0.0000 6.097033 165.9087 157 0.0000 6.156987 167.5401 158 0.0000 6.205265 168.8538 159 0.0000 6.227781 169.4666 160 0.0000 6.256563 170.2497 161 0.0000 6.268930 170.5862 162 0.0000 6.292439 171.2260 163 0.0000 6.305447 171.5799 164 0.0000 6.379106 173.5843 165 0.0000 6.426140 174.8642 166 0.0000 6.433236 175.0572 167 0.0000 6.553593 178.3323 168 0.0000 6.607733 179.8056 169 0.0000 6.616401 180.0414 170 0.0000 6.771201 184.2537 171 0.0000 6.845341 186.2712 172 0.0000 6.885675 187.3687 173 0.0000 6.941787 188.8956 174 0.0000 7.093045 193.0116 175 0.0000 7.130178 194.0220 176 0.0000 7.144424 194.4097 177 0.0000 7.238399 196.9669 178 0.0000 7.252088 197.3393 179 0.0000 7.272544 197.8960 180 0.0000 7.676217 208.8805 181 0.0000 7.842633 213.4089 182 0.0000 7.871946 214.2065 183 0.0000 8.211564 223.4480 184 0.0000 8.245919 224.3829 185 0.0000 8.258599 224.7279 186 0.0000 8.269667 225.0291 187 0.0000 8.281252 225.3443 188 0.0000 8.319526 226.3858 189 0.0000 8.411688 228.8937 190 0.0000 43.321716 1178.8438 191 0.0000 43.426463 1181.6941 192 0.0000 43.443392 1182.1548 193 0.0000 43.459976 1182.6061 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Mn: 1.106977 0.000000 1 O : -0.479188 0.000000 2 H : 0.396843 0.000000 3 O : -0.343279 0.000000 4 O : -0.338757 0.000000 5 O : -0.342596 0.000000 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Mns : 6.176572 s : 6.176572 pz : 4.203836 p : 12.524751 px : 4.163903 py : 4.157013 dz2 : 0.992146 d : 5.135474 dxz : 1.036314 dyz : 1.031011 dx2y2 : 1.037356 dxy : 1.038647 f0 : 0.005712 f : 0.055043 f+1 : 0.009405 f-1 : 0.008201 f+2 : 0.005516 f-2 : 0.005582 f+3 : 0.005238 f-3 : 0.015390 g0 : 0.000145 g : 0.001182 g+1 : 0.000119 g-1 : 0.000110 g+2 : 0.000069 g-2 : 0.000067 g+3 : 0.000162 g-3 : 0.000109 g+4 : 0.000198 g-4 : 0.000201 1 O s : 3.826807 s : 3.826807 pz : 1.415052 p : 4.629180 px : 1.683287 py : 1.530840 dz2 : 0.006899 d : 0.021854 dxz : 0.003367 dyz : 0.004479 dx2y2 : 0.002645 dxy : 0.004464 f0 : 0.000399 f : 0.001348 f+1 : 0.000202 f-1 : 0.000143 f+2 : 0.000104 f-2 : 0.000190 f+3 : 0.000262 f-3 : 0.000048 2 H s : 0.557317 s : 0.557317 pz : 0.013459 p : 0.045840 px : 0.014763 py : 0.017618 3 O s : 3.930828 s : 3.930828 pz : 1.424824 p : 4.383061 px : 1.371558 py : 1.586679 dz2 : 0.003833 d : 0.027243 dxz : 0.008279 dyz : 0.001140 dx2y2 : 0.007135 dxy : 0.006857 f0 : 0.000194 f : 0.002147 f+1 : 0.000404 f-1 : 0.000015 f+2 : 0.000458 f-2 : 0.000147 f+3 : 0.000489 f-3 : 0.000439 4 O s : 3.933275 s : 3.933275 pz : 1.428451 p : 4.375914 px : 1.533929 py : 1.413534 dz2 : 0.003660 d : 0.027386 dxz : 0.002890 dyz : 0.006398 dx2y2 : 0.007168 dxy : 0.007270 f0 : 0.000195 f : 0.002182 f+1 : 0.000114 f-1 : 0.000299 f+2 : 0.000202 f-2 : 0.000374 f+3 : 0.000529 f-3 : 0.000469 5 O s : 3.931625 s : 3.931625 pz : 1.420749 p : 4.381595 px : 1.535517 py : 1.425329 dz2 : 0.003644 d : 0.027229 dxz : 0.002776 dyz : 0.006562 dx2y2 : 0.007095 dxy : 0.007151 f0 : 0.000196 f : 0.002148 f+1 : 0.000105 f-1 : 0.000302 f+2 : 0.000215 f-2 : 0.000361 f+3 : 0.000511 f-3 : 0.000458 SPIN 0 Mns : 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 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 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 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 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 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 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 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 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 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Mn: -0.219281 0.000000 1 O : -0.066587 0.000000 2 H : 0.223564 0.000000 3 O : 0.014576 0.000000 4 O : 0.031918 0.000000 5 O : 0.015811 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Mns : 6.160024 s : 6.160024 pz : 4.336623 p : 13.013196 px : 4.341002 py : 4.335571 dz2 : 1.189870 d : 5.870678 dxz : 1.138386 dyz : 1.125437 dx2y2 : 1.207281 dxy : 1.209704 f0 : 0.025182 f : 0.171195 f+1 : 0.022883 f-1 : 0.020750 f+2 : 0.016935 f-2 : 0.016394 f+3 : 0.031258 f-3 : 0.037793 g0 : 0.000480 g : 0.004188 g+1 : 0.000411 g-1 : 0.000387 g+2 : 0.000174 g-2 : 0.000175 g+3 : 0.000821 g-3 : 0.000337 g+4 : 0.000692 g-4 : 0.000711 1 O s : 3.469718 s : 3.469718 pz : 1.405602 p : 4.555325 px : 1.630770 py : 1.518953 dz2 : 0.015954 d : 0.038774 dxz : 0.005896 dyz : 0.008067 dx2y2 : 0.003057 dxy : 0.005799 f0 : 0.001112 f : 0.002770 f+1 : 0.000366 f-1 : 0.000355 f+2 : 0.000174 f-2 : 0.000340 f+3 : 0.000418 f-3 : 0.000007 2 H s : 0.616719 s : 0.616719 pz : 0.038971 p : 0.159717 px : 0.047590 py : 0.073156 3 O s : 3.613705 s : 3.613705 pz : 1.391011 p : 4.305165 px : 1.374515 py : 1.539639 dz2 : 0.007889 d : 0.060453 dxz : 0.017800 dyz : 0.001798 dx2y2 : 0.022681 dxy : 0.010284 f0 : 0.000727 f : 0.006101 f+1 : 0.000895 f-1 : 0.000039 f+2 : 0.001501 f-2 : 0.000309 f+3 : 0.001798 f-3 : 0.000834 4 O s : 3.613418 s : 3.613418 pz : 1.387312 p : 4.287740 px : 1.497771 py : 1.402657 dz2 : 0.007814 d : 0.060731 dxz : 0.005567 dyz : 0.012971 dx2y2 : 0.013661 dxy : 0.020717 f0 : 0.000692 f : 0.006192 f+1 : 0.000276 f-1 : 0.000718 f+2 : 0.000538 f-2 : 0.001138 f+3 : 0.001944 f-3 : 0.000885 5 O s : 3.614097 s : 3.614097 pz : 1.386312 p : 4.303676 px : 1.502169 py : 1.415196 dz2 : 0.008080 d : 0.060332 dxz : 0.005267 dyz : 0.013154 dx2y2 : 0.013989 dxy : 0.019843 f0 : 0.000690 f : 0.006084 f+1 : 0.000255 f-1 : 0.000730 f+2 : 0.000577 f-2 : 0.001079 f+3 : 0.001887 f-3 : 0.000866 SPIN 0 Mns : 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 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 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 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 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 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 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 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 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 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 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 Mn 23.8930 25.0000 1.1070 6.5402 6.5402 0.0000 1 O 8.4792 8.0000 -0.4792 2.2301 2.2301 0.0000 2 H 0.6032 1.0000 0.3968 0.8521 0.8521 0.0000 3 O 8.3433 8.0000 -0.3433 2.4296 2.4296 -0.0000 4 O 8.3388 8.0000 -0.3388 2.4399 2.4399 0.0000 5 O 8.3426 8.0000 -0.3426 2.4298 2.4298 -0.0000 Mayer bond orders larger than 0.1 B( 0-Mn, 1-O ) : 1.0648 B( 0-Mn, 3-O ) : 1.8153 B( 0-Mn, 4-O ) : 1.8224 B( 0-Mn, 5-O ) : 1.8188 B( 1-O , 2-H ) : 0.8241 B( 1-O , 3-O ) : 0.1260 B( 1-O , 5-O ) : 0.1188 B( 3-O , 4-O ) : 0.2555 B( 3-O , 5-O ) : 0.2314 B( 4-O , 5-O ) : 0.2593 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 3 sec Total time .... 3.935 sec Sum of individual times .... 3.465 sec ( 88.0%) Fock matrix formation .... 2.796 sec ( 71.1%) Split-RI-J .... 0.444 sec ( 15.9% of F) Chain of spheres X .... 1.295 sec ( 46.3% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 0.314 sec ( 11.2% of F) Basis function eval. .... 0.021 sec ( 6.6% of XC) Density eval. .... 0.027 sec ( 8.7% of XC) XC-Functional eval. .... 0.003 sec ( 1.0% of XC) XC-Potential eval. .... 0.057 sec ( 18.2% of XC) Diagonalization .... 0.010 sec ( 0.3%) Density matrix formation .... 0.004 sec ( 0.1%) Population analysis .... 0.046 sec ( 1.2%) Initial guess .... 0.056 sec ( 1.4%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.011 sec ( 0.3%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.010 sec ( 0.3%) Grid generation .... 0.541 sec ( 13.8%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1452.011070796414 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 016_Freq_OH+.gbw Electron density file ... 016_Freq_OH+.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.045522, 0.032099 0.114776) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.05749 -0.07062 -1.29594 Nuclear contribution : 0.38477 0.68076 2.18603 ----------------------------------------- Total Dipole Moment : 0.32728 0.61014 0.89009 ----------------------------------------- Magnitude (a.u.) : 1.12767 Magnitude (Debye) : 2.86632 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.159897 0.147251 0.144695 Rotational constants in MHz : 4793.590868 4414.466587 4337.850063 Dipole components along the rotational axes: x,y,z [a.u.] : 0.840847 0.746520 -0.085623 x,y,z [Debye]: 2.137263 1.897503 -0.217636 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF HESSIAN ------------------------------------------------------------------------------- Hessian of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 6 Basis set dimensions ... 194 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.0 sec) Building xc-kernel on the final grid ... done ( 0.1 sec) done ( 0.3 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 2.1 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.2 sec) Transforming the overlap derivative matrices ... done ( 0.0 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 0.5 sec) Making the Q(x) pseudodensities ... done ( 0.0 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.0 sec) Calculating energy weighted overlap derivatives ... done ( 0.0 sec) Two electron integral derivatives (RI) ... done ( 6.8 sec) Exchange-correlation integral derivatives ... done ( 3.0 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.0 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 1.8 sec) XC Response fock operator R(S(x)) ... done ( 0.8 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 0.1 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.119092128308 CP-SCF ITERATION 2: 0.004311821007 CP-SCF ITERATION 3: 0.003084387728 CP-SCF ITERATION 4: 0.000301306069 CP-SCF ITERATION 5: 0.000130523907 CP-SCF ITERATION 6: 0.000011180018 CP-SCF ITERATION 7: 0.000000650414 CP-SCF ITERATION 8: 0.000000050982 CP-SCF ITERATION 9: 0.000000008493 ... done ( 18.0 sec) Forming perturbed density Hessian contributions ... done ( 0.0 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 0.2 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 37.8 sec) Exchange-correlation Hessian ... done ( 1.6 sec) Dipol derivatives ... done ( 0.2 sec) Total SCF Hessian time: 0 days 0 hours 1 min 15 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 301.4 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -114.09 cm**-1 ***imaginary mode*** 7: 298.81 cm**-1 8: 319.35 cm**-1 9: 379.31 cm**-1 10: 399.47 cm**-1 11: 409.18 cm**-1 12: 737.56 cm**-1 13: 845.16 cm**-1 14: 1011.74 cm**-1 15: 1043.83 cm**-1 16: 1059.49 cm**-1 17: 3717.19 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 6 7 8 9 10 11 0 -0.004170 0.067032 0.122019 -0.024177 0.197420 0.050376 1 0.002870 0.092865 -0.083464 -0.040493 -0.061488 0.193775 2 0.000032 -0.013616 -0.002602 -0.233875 -0.010661 -0.053464 3 -0.023782 -0.254939 -0.535296 0.014519 -0.057463 -0.008282 4 0.006483 -0.361256 0.359245 0.025015 0.028314 -0.053451 5 -0.001283 -0.021415 0.010009 -0.294469 -0.009878 -0.078839 6 0.878381 -0.350534 0.393416 0.036577 -0.269537 0.036306 7 -0.472962 -0.516694 -0.094764 0.119521 0.126969 -0.159717 8 0.001214 0.381544 -0.064512 -0.501681 0.017055 0.083222 9 0.002278 0.004873 -0.014656 0.198011 0.280672 0.126210 10 0.021757 0.050383 -0.035064 0.117328 0.185559 -0.681884 11 0.038783 -0.216201 -0.414353 0.377614 0.074596 0.113122 12 -0.003661 0.002993 0.085984 -0.139370 -0.553868 0.267606 13 0.001667 -0.005911 -0.049609 -0.218341 0.399962 0.109611 14 0.004156 0.421402 -0.040040 0.376102 -0.005302 -0.002387 15 -0.015855 0.038973 0.020171 0.007557 -0.330293 -0.560811 16 -0.009964 0.030442 0.018010 0.207520 -0.410685 -0.029630 17 -0.041842 -0.161067 0.457384 0.375479 -0.023880 0.146453 12 13 14 15 16 17 0 -0.003492 -0.001400 -0.014103 -0.289962 0.141745 -0.000069 1 0.001995 -0.002944 -0.034485 0.168608 0.242877 -0.000128 2 -0.244440 0.017574 0.161717 0.007221 0.022761 -0.000367 3 -0.016418 -0.030351 -0.009689 0.005833 -0.028350 -0.026435 4 -0.055827 -0.057103 -0.018938 -0.005913 -0.050162 -0.049879 5 0.854509 -0.002684 -0.002692 0.000350 0.011896 -0.026053 6 0.202855 0.167153 0.054381 0.142859 0.103352 0.423881 7 0.347333 0.324546 0.115745 -0.062505 0.185400 0.799668 8 -0.152158 -0.926378 -0.276865 -0.028924 -0.558399 0.420701 9 0.094183 -0.007584 0.542436 0.625738 -0.229776 -0.000605 10 -0.001509 -0.000147 0.003785 -0.016628 -0.029629 -0.000000 11 -0.002525 -0.007397 -0.203792 -0.217216 0.073376 0.000280 12 -0.030792 0.030327 -0.215574 0.036094 -0.323090 0.000271 13 -0.053500 0.050967 -0.360248 -0.021393 -0.545949 0.000458 14 -0.000248 0.017502 -0.140607 0.000075 -0.194931 0.000272 15 -0.047763 0.001884 -0.272169 0.319055 0.087956 0.000300 16 0.082103 -0.004055 0.486528 -0.531121 -0.219972 -0.000521 17 -0.002751 -0.009405 -0.190794 0.193817 0.066682 0.000256 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 298.81 2.271665 ( -0.238172 -0.420276 1.427693) 8: 319.35 22.063297 ( 4.138718 -2.202191 -0.290974) 9: 379.31 15.722855 ( -0.246944 -0.124486 -3.955550) 10: 399.47 0.118960 ( -0.255409 0.175542 -0.151364) 11: 409.18 0.316611 ( 0.256662 0.124575 -0.484992) 12: 737.56 245.693306 ( 0.016257 0.205157 -15.673256) 13: 845.16 100.573515 ( -0.423597 -0.746723 -9.991821) 14: 1011.74 75.116359 ( -0.952079 -2.022804 8.373659) 15: 1043.83 291.246840 (-14.731140 8.604011 0.459732) 16: 1059.49 301.960758 ( 8.669512 14.925985 -2.003819) 17: 3717.19 400.775725 ( 5.137089 9.422563 16.899744) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 11 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 119.94 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 298.81 E(vib) ... 0.26 freq. 319.35 E(vib) ... 0.25 freq. 379.31 E(vib) ... 0.21 freq. 399.47 E(vib) ... 0.19 freq. 409.18 E(vib) ... 0.19 freq. 737.56 E(vib) ... 0.06 freq. 845.16 E(vib) ... 0.04 freq. 1011.74 E(vib) ... 0.02 freq. 1043.83 E(vib) ... 0.02 freq. 1059.49 E(vib) ... 0.02 freq. 3717.19 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -1452.01107080 Eh Zero point energy ... 0.02328538 Eh 14.61 kcal/mol Thermal vibrational correction ... 0.00201901 Eh 1.27 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 -1451.98293387 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00485155 Eh 3.04 kcal/mol Non-thermal (ZPE) correction 0.02328538 Eh 14.61 kcal/mol ----------------------------------------------------------------------- Total correction 0.02813693 Eh 17.66 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -1451.98293387 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -1451.98198966 Eh Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.159897 0.147251 0.144695 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00302519 Eh 1.90 kcal/mol Rotational entropy ... 0.01219321 Eh 7.65 kcal/mol Translational entropy ... 0.01912880 Eh 12.00 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03434720 Eh 21.55 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -1451.98198966 Eh Total entropy correction ... -0.03434720 Eh -21.55 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -1452.01633686 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... -0.00526606 Eh -3.30 kcal/mol Timings for individual modules: Sum of individual times ... 81.644 sec (= 1.361 min) GTO integral calculation ... 1.483 sec (= 0.025 min) 1.8 % SCF iterations ... 4.427 sec (= 0.074 min) 5.4 % Analytical frequency calculation... 75.734 sec (= 1.262 min) 92.8 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 22 seconds 305 msec