
                                 *****************
                                 * O   R   C   A *
                                 *****************

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                          ,,##########################################,,             
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                    ,#############################################,,   '####,        
                  ,##################################################,,,,####,       
                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ,####,    ,#,          
            ##       ##  ##   ,#'  ##            #'  '#       #'       ,# #          
            ##       ##  #######   ##           ,######,      #####,      #          
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,     #,   #      #          
             '#######'   ##     ##  '#######'  #'      '#     '####' #    #          



                #########################################################
                #                        -***-                          #
                #          Department of theory and spectroscopy        #
                #                                                       #
                #                      Frank Neese                      #
                #                                                       #
                #     Directorship, Architecture, Infrastructure        #
                #                    SHARK, DRIVERS                     #
                #        Core code/Algorithms in most modules           #
                #                                                       #
                #        Max Planck Institute fuer Kohlenforschung      #
                #                Kaiser Wilhelm Platz 1                 #
                #                 D-45470 Muelheim/Ruhr                 #
                #                      Germany                          #
                #                                                       #
                #                  All rights reserved                  #
                #                        -***-                          #
                #########################################################


                         Program Version 6.1.0  -  RELEASE   -
                                (GIT: $679e74b$)
                          ($2025-06-10 18:02:51 +0200$)


 With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]                               
  Daniel Aravena         : Magnetic Suceptibility                        
  Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
  Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum      
  Ute Becker             : All parallelization in ORCA, NUMFREQ, NUMCALC 
  Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD           
  Dmytro Bykov           : pre 5.0 version of the SCF Hessian            
  Marcos Casanova-Páez   : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD   
  Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE 
  Pauline Colinet        : FMM embedding                                 
  Dipayan Datta          : RHF DLPNO-CCSD density                        
  Achintya Kumar Dutta   : EOM-CC, STEOM-CC                              
  Nicolas Foglia         : Exact transition moments, OPA infrastructure, MCD improvements    
  Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI      
  Miquel Garcia-Rates    : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme 
  Tiago L. C. Gouveia    : GS-ROHF, GS-ROCIS                             
  Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization        
  Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods 
  Ingolf Harden          : AUTO-CI MPn and infrastructure                
  Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT 
  Lee Huntington         : MR-EOM, pCC                                   
  Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM     
  Riya Kayal             : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT 
  Emily Kempfer          : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
  Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 
  Axel Koslowski         : Symmetry handling                             
  Simone Kossmann        : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) 
  Lucas Lang             : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
  Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC        
  Spencer Leger          : CASSCF response                               
  Dagmar Lenk            : GEPOL surface, SMD, ORCA-2-JSON               
  Dimitrios Liakos       : Extrapolation schemes; Compound Job, Property file
  Dimitrios Manganas     : Further ROCIS development; embedding schemes. LFT, Crystal Embedding 
  Dimitrios Pantazis     : SARC Basis sets                               
  Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients 
  Taras Petrenko         : pre 6.0 DFT Hessian and TD-DFT gradient,  ECA, NRVS 
  Petra Pikulova         : Analytic Raman intensities                    
  Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient                 
  Shashank Vittal Rao    : ES-AILFT, MagRelax                            
  Christoph Reimann      : Effective Core Potentials                     
  Marius Retegan         : Local ZFS, SOC                                
  Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples 
  Michael Roemelt        : Original ROCIS implementation, recursive CI coupling coefficients
  Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density      
  Barbara Sandhoefer     : DKH picture change effects                    
  Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path                    
  Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
  Bernardo de Souza      : ESD, SOC TD-DFT                               
  Georgi L. Stoychev     : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C  
  Van Anh Tran           : RI-MP2 g-tensors                              
  Willem Van den Heuvel  : Paramagnetic NMR                              
  Zikuan Wang            : NOTCH, Electric field optimization            
  Frank Wennmohs         : Technical directorship and infrastructure     
  Hang Xu                : AUTO-CI-Response properties                   
                                                                         
[FACCTs GmbH]                                                            
  Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, 
  Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev                                                    
                                                                 
  APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,           
  DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, 
  MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,   
  Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR                                   
                                                                         
[Other institutions]                                                     
  V. Asgeirsson          : NEB                                           
  Christoph Bannwarth    : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3        
  Giovanni Bistoni       : ETS/NOCV, ADLD/ADEX, COVALED                  
  Martin Brehm           : Molecular dynamics                            
  Ronald Cardenas        : ETS/NOCV                                      
  Martina Colucci        : COVALED                                       
  Sebastian Ehlert       : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets  
  Marvin Friede          : D4 for Fr, Ra, Ac-Lr                          
  Lars Goerigk           : TD-DFT with DH, B97 family of functionals     
  Stefan Grimme          : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF 
  Waldemar Hujo          : DFT-NL                                        
  H. Jonsson             : NEB                                           
  Holger Kruse           : gCP                                           
  Marcel Mueller         : wB97X-3c, vDZP basis set                      
  Hagen Neugebauer       : wr2SCAN, Native XTB                           
  Gianluca Regni         : ADLD/ADEX                                     
  Tobias Risthaus        : pre 6.0 range-separated hybrid DFT and stability analysis
  Lukas Wittmann         : regularized MP2, r2SCAN double-hybrids, wr2SCAN        
                                                                         
We gratefully acknowledge several colleagues who have allowed us to      
interface, adapt or use parts of their codes:                            
  Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods 
  Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG                   
  Ulf Ekstrom                                   : XCFun DFT Library      
  Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
  Frank Weinhold                                : gennbo (NPA and NBO analysis)           
  Simon Mueller                                 : openCOSMO-RS                            
  Christopher J. Cramer and Donald G. Truhlar   : smd solvation model                     
  S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library                           
  Liviu Ungur et al                             : ANISO software                          


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 7.0.0
 For citations please refer to: https://libxc.gitlab.io

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.29  USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED
        Core in use  :  Zen
   Copyright (c) 2011-2014, The OpenBLAS Project


  ***********************************
  * Starting time: Tue Sep 23 21:48:22 2025
  * Host name:     d4-13
  * Process ID:    3412869
  * Working dir.:  /home/avcopan/test/orca-tests/08_hessian_revdsd_def2-svp
  ***********************************



***************************************
The coordinates will be read from file: geometry.xyz
***************************************


Your calculation utilizes the atom-pairwise dispersion correction
based on EEQ partial charges (D4)


Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!)
================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
   H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
   Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997).

----- AuxC basis set information -----
Your calculation utilizes the auxiliary basis: def2-SVP/C
  H-La, Hf-Rn : A. Hellweg, C. Hattig, S. Hofener and W. Klopper, Theor. Chem. Acc. 117, 587 (2007).
        Ce-Lu : J. Chmela and M. E. Harding, Mol. Phys. (2018).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================


WARNING: Analytical and numerical frequencies both set to true
  ===> : Disabling Anfreq
WARNING: Gradients needed for Numerical Frequencies
  ===> : Setting RunTyp to EnGrad

WARNING: Gradients are needed
  ===> : At least TightSCF should be used for SCF convergence

WARNING: The frozen-core approximation for MP2-gradient calculations is turned on by default.

WARNING: The frozen-core approximation is turned on by default for 
         the MP2 part of double-hybrid DFT.

================================================================================
                                       INPUT FILE
================================================================================
NAME = water.numhess.inp
|  1> ! revdsd-pbep86-d4/2021 def2-svp
|  2> ! freq
|  3> 
|  4> %basis
|  5>     auxc                 "def2-svp/c"
|  6> end
|  7> %freq
|  8>     numfreq              true
|  9> end
| 10> 
| 11> * xyzfile 0 1 geometry.xyz
| 12> 
| 13>                          ****END OF INPUT****
================================================================================

                     *******************************
                     * Energy+Gradient Calculation *
                     *******************************

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  O      0.013409    0.010263   -0.003685
  H      0.121124    0.976006    0.085999
  H      0.750163   -0.331322   -0.544814

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 O     8.0000    0    15.999    0.025340    0.019395   -0.006963
   1 H     1.0000    0     1.008    0.228892    1.844384    0.162514
   2 H     1.0000    0     1.008    1.417602   -0.626108   -1.029549

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 O      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     0.975861265928     0.00000000     0.00000000
 H      1   2   0     0.975862327168   108.30237854     0.00000000

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 O      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.844110537306     0.00000000     0.00000000
 H      1   2   0     1.844112542759   108.30237854     0.00000000

---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms

 Group   1 Type O   : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
 Group   2 Type H   : 4s1p contracted to 2s1p pattern {31/1}

Atom   0O    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms

 Group   1 Type O   : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
 Group   2 Type H   : 5s2p1d contracted to 3s1p1d pattern {311/2/1}

Atom   0O    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms

 Group   1 Type O   : 8s6p5d3f contracted to 6s5p4d1f pattern {311111/21111/2111/3}
 Group   2 Type H   : 4s3p2d contracted to 3s2p1d pattern {211/21/2}

Atom   0O    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
------------------------------------------------------------------------------
                             ORCA STARTUP CALCULATIONS
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
                 |  |  |   _    _      __       _____    __    __             
                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - O R C A' S   B I G   F R I E N D -                    
                                      &                                       
                       - I N T E G R A L  F E E D E R -                       
                                                                              
 v1 FN, 2020, v2 2021, v3 2022-2024                                           
------------------------------------------------------------------------------


----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...      3
Number of basis functions                   ...     24
Number of shells                            ...     12
Maximum angular momentum                    ...      2
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... SEGMENTED contraction
Prescreening option                         ... SCHWARTZ
   Thresh                                   ... 1.000e-10
   Tcut                                     ... 1.000e-11
   Tpresel                                  ... 1.000e-11 
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Multipole approximations                    ... NOT USED
Finite Nucleus Model                        ... NOT USED
CABS basis                                  ... NOT available
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...     71
   # of shells in Aux-J                     ...     25
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... AVAILABLE
   # of basis functions in Aux-C            ...     76
   # of shells in Aux-C                     ...     28
   Maximum angular momentum in Aux-C        ...      3
Auxiliary 'external' fitting basis          ... NOT available

Checking pre-screening integrals            ... done (  0.0 sec) Dimension = 12
   => SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel        ...   1.0e-11
Total number of shell pairs                 ...        78
Shell pairs after pre-screening             ...        78
Total number of primitive shell pairs       ...       272
Primitive shell pairs kept                  ...       263
          la=0 lb=0:     28 shell pairs
          la=1 lb=0:     28 shell pairs
          la=1 lb=1:     10 shell pairs
          la=2 lb=0:      7 shell pairs
          la=2 lb=1:      4 shell pairs
          la=2 lb=2:      1 shell pairs

Checking whether 4 symmetric matrices of dimension 24 fit in memory
:Max Core in MB      =   4096.00
 MB in use           =      3.25
 MB left             =   4092.75
 MB needed           =      0.01
 Data fit in memory  = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.1 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.1 sec)
Calculating Nuclear repulsion               ... done (  0.1 sec) ENN=      9.010763810808 Eh

Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.991e-02
Time for diagonalization                   ...    0.000 sec
Threshold for overlap eigenvalues          ... 1.000e-07
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.083 sec
Total time needed                          ...    0.105 sec

-------------------
DFT GRID GENERATION
-------------------

General Integration Accuracy     IntAcc      ... 4.388
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... mBecke (2022)
Basis function cutoff            BFCut       ... 1.0000e-10
Integration weight cutoff        WCut        ... 1.0000e-14
Partially contracted basis set               ... off
Rotationally invariant grid construction     ... off
Angular grids for H and He will be reduced by one unit

Total number of grid points                  ...    12755
Total number of batches                      ...      200
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4252

--------------------
COSX GRID GENERATION
--------------------

GRIDX 1
-------
General Integration Accuracy     IntAcc      ... 3.816
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... mBecke (2022)
Basis function cutoff            BFCut       ... 1.0000e-10
Integration weight cutoff        WCut        ... 1.0000e-14
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off
Angular grids for H and He will be reduced by one unit

Total number of grid points                  ...     1664
Total number of batches                      ...       14
Average number of points per batch           ...      118
Average number of grid points per atom       ...      555
UseSFitting                                  ... on

GRIDX 2
-------
General Integration Accuracy     IntAcc      ... 4.020
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... mBecke (2022)
Basis function cutoff            BFCut       ... 1.0000e-10
Integration weight cutoff        WCut        ... 1.0000e-14
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off
Angular grids for H and He will be reduced by one unit

Total number of grid points                  ...     3520
Total number of batches                      ...       29
Average number of points per batch           ...      121
Average number of grid points per atom       ...     1173
UseSFitting                                  ... on

GRIDX 3
-------
General Integration Accuracy     IntAcc      ... 4.338
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... mBecke (2022)
Basis function cutoff            BFCut       ... 1.0000e-10
Integration weight cutoff        WCut        ... 1.0000e-14
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off
Angular grids for H and He will be reduced by one unit

Total number of grid points                  ...     7779
Total number of batches                      ...       62
Average number of points per batch           ...      125
Average number of grid points per atom       ...     2593
UseSFitting                                  ... on
Grids setup in   0.7 sec
Initializing property integral containers    ... done (  0.1 sec)

SHARK setup successfully completed in   1.7 seconds

Maximum memory used throughout the entire STARTUP-calculation: 8.8 MB
-------------------------------------------------------------------------------
                                 ORCA GUESS
                   Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... PBE
   PBE kappa parameter   XKappa         ....  0.804000
   PBE mue parameter    XMuePBE         ....  0.219520
 Correlation Functional Correlation     .... P86
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.690000
   Scaling of DF-GGA-X  ScalDFX         ....  0.310000
   Scaling of DF-GGA-C  ScalDFC         ....  0.422400
   Scaling of DF-LDA-C  ScalLDAC        ....  0.422400
   Perturbative correction              ....  1.000000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 71
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... run
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....   10
 Basis Dimension        Dim             ....   24
 Nuclear Repulsion      ENuc            ....      9.0107638108 Eh

Convergence Acceleration:
 AO-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
 MO-DIIS                CNVKDIIS        .... off
 Trust-Rad. Augm. Hess. CNVTRAH         .... auto
   Auto Start mean grad. ratio tolernc. ....  1.125000
   Auto Start start iteration           ....    50
   Auto Start num. interpolation iter.  ....    10
   Max. Number of Micro iterations      ....    24
   Max. Number of Macro iterations      .... Maxiter - #DIIS iter
   Number of Davidson start vectors     ....     2
   Converg. threshold    (grad. norm)   ....   5.000e-05
   Grad. Scal. Fac. for Micro threshold ....   0.100
   Minimum threshold for Micro iter.    ....   1.000e-02
   NR start threshold (gradient norm)   ....   1.000e-04
   Initial trust radius                 ....   0.400
   Minimum AH scaling param. (alpha)    ....   1.000
   Maximum AH scaling param. (alpha)    .... 1000.000
   Quad. conv. algorithm                .... NR
   White noise on init. David. guess    .... on
   Maximum white noise                  ....   0.010
   Pseudo random numbers                .... off
   Inactive MOs                         .... canonical
   Orbital update algorithm             .... Taylor
   Preconditioner                       .... Diag
   Full preconditioner red. dimension   ....   250
 SOSCF                 CNVSOSCF           .... on
   Start iteration     SOSCFMaxIt         ....   150
   Startup grad/error  SOSCFStart         ....  0.003300
   Hessian update      SOSCFHessUp        .... L-BFGS
   Autom. constraints  SOSCFAutoConstrain .... 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

SCF Procedure:
 Maximum # iterations   MaxIter         ....   125
 SCF integral mode      SCFMode         .... Direct
   Integral package                     .... SHARK and LIBINT hybrid scheme
 Reset frequency        DirectResetFreq ....    20
 Integral Threshold     Thresh          ....  1.000e-10 Eh
 Primitive CutOff       TCut            ....  1.000e-11 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Convergence forced     ConvForced      .... 0
 Energy Change          TolE            ....  1.000e-06 Eh
 1-El. energy change                    ....  1.000e-03 Eh
 Orbital Gradient       TolG            ....  5.000e-05
 Orbital Rotation angle TolX            ....  5.000e-05
 DIIS Error             TolErr          ....  1.000e-06

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   0.2 sec)
Making the grid                                    ... done (   0.1 sec)
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.0 sec)
  promolecular density results
     # of electrons  =      9.998994522
     EX              =     -8.722729599
     EC              =      0.022473638
     EX+EC           =     -8.700255962
Transforming the Hamiltonian                       ... done (   0.1 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)
                      ------------------
             **** ENERGY FILE WAS UPDATED (run.en.tmp) ****
Finished Guess after   1.3 sec
Maximum memory used throughout the entire GUESS-calculation: 5.5 MB

-------------------------------------------------------------------------------------------
                                      ORCA LEAN-SCF
                              memory conserving SCF solver
-------------------------------------------------------------------------------------------

----------------------------------------D-I-I-S--------------------------------------------
Iteration    Energy (Eh)           Delta-E    RMSDP     MaxDP     DIISErr   Damp  Time(sec)
-------------------------------------------------------------------------------------------
               ***  Starting incremental Fock matrix formation  ***
    1    -76.0349356524840942     0.00e+00  9.05e-03  6.28e-02  2.73e-01  0.700   1.1
    2    -76.0662245432948652    -3.13e-02  5.77e-03  4.05e-02  1.49e-01  0.700   1.2
                               ***Turning on AO-DIIS***
    3    -76.0808216177214831    -1.46e-02  1.81e-03  1.49e-02  7.03e-02  0.700   1.2
    4    -76.0893720877743789    -8.55e-03  3.20e-03  2.86e-02  4.52e-02  0.000   1.3
                              *** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration    Energy (Eh)           Delta-E    RMSDP     MaxDP     MaxGrad    Time(sec)
--------------------------------------------------------------------------------------
    5    -76.1077008859511466    -1.83e-02  2.37e-04  1.53e-03  1.60e-03     1.1
               *** Restarting incremental Fock matrix formation ***
    6    -76.1075245605547508     1.76e-04  1.11e-04  6.73e-04  3.81e-04     1.2
    7    -76.1075260923678201    -1.53e-06  6.83e-05  4.93e-04  3.15e-04     1.2
    8    -76.1075262280409532    -1.36e-07  2.09e-05  1.42e-04  1.44e-04     1.1
                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER   8 CYCLES          *
               *****************************************************

Recomputing exchange energy using gridx3       ... done (    0.116 sec)
Old exchange energy                            :     -6.168046574 Eh
New exchange energy                            :     -6.168133269 Eh
Exchange energy change after final integration :     -0.000086695 Eh
Total energy after final integration           :    -76.107612983 Eh
             **** ENERGY FILE WAS UPDATED (run.en.tmp) ****

----------------
TOTAL SCF ENERGY
----------------

Total Energy       :        -76.10761298252723 Eh           -2070.99344 eV

Components:
Nuclear Repulsion  :          9.01076381080789 Eh             245.19535 eV
Electronic Energy  :        -85.11829009878210 Eh           -2316.18643 eV
One Electron Energy:       -122.74752229877011 Eh           -3340.12989 eV
Two Electron Energy:         37.62923219998800 Eh            1023.94346 eV

Virial components:
Potential Energy   :       -151.82424567487624 Eh           -4131.34776 eV
Kinetic Energy     :         75.71663269234899 Eh            2060.35432 eV
Virial Ratio       :          2.00516373056059

DFT components:
N(Alpha)           :        4.999999766405 electrons
N(Beta)            :        4.999999766405 electrons
N(Total)           :        9.999999532810 electrons
E(X)               :       -2.764872393350 Eh       
E(C)               :       -0.155155455911 Eh       
E(XC)              :       -2.920027849261 Eh       

---------------
SCF CONVERGENCE
---------------

  Last Energy change         ...    1.3567e-07  Tolerance :   1.0000e-06
  Last MAX-Density change    ...    1.4198e-04  Tolerance :   1.0000e-05
  Last RMS-Density change    ...    2.0881e-05  Tolerance :   1.0000e-06
  Last DIIS Error            ...    1.5989e-03  Tolerance :   1.0000e-06
  Last Orbital Gradient      ...    1.4447e-04  Tolerance :   5.0000e-05
  Last Orbital Rotation      ...    7.3333e-05  Tolerance :   5.0000e-05


----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.991065      -543.9845 
   1   2.0000      -1.179919       -32.1072 
   2   2.0000      -0.631462       -17.1830 
   3   2.0000      -0.482036       -13.1169 
   4   2.0000      -0.417327       -11.3560 
   5   0.0000       0.127701         3.4749 
   6   0.0000       0.206816         5.6277 
   7   0.0000       0.706378        19.2215 
   8   0.0000       0.741411        20.1748 
   9   0.0000       1.080463        29.4009 
  10   0.0000       1.094512        29.7832 
  11   0.0000       1.165467        31.7140 
  12   0.0000       1.235937        33.6315 
  13   0.0000       1.481178        40.3049 
  14   0.0000       1.613841        43.9148 
  15   0.0000       1.721675        46.8492 
*Only the first 10 virtual orbitals were printed.

                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 O :   -0.363995
   1 H :    0.182001
   2 H :    0.181994
Sum of atomic charges:    0.0000000

--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
  0 O s       :     3.695350  s :     3.695350
      pz      :     1.768088  p :     4.658192
      px      :     1.608053
      py      :     1.282052
      dz2     :     0.001417  d :     0.010453
      dxz     :     0.002976
      dyz     :     0.000314
      dx2y2   :     0.004349
      dxy     :     0.001397

  1 H s       :     0.746775  s :     0.746775
      pz      :     0.017626  p :     0.071224
      px      :     0.015794
      py      :     0.037804

  2 H s       :     0.746782  s :     0.746782
      pz      :     0.024295  p :     0.071224
      px      :     0.028240
      py      :     0.018688



                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 O :   -0.173840
   1 H :    0.086920
   2 H :    0.086920

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 O s       :     3.437242  s :     3.437242
      pz      :     1.742974  p :     4.717555
      px      :     1.627545
      py      :     1.347036
      dz2     :     0.002264  d :     0.019043
      dxz     :     0.005271
      dyz     :     0.000563
      dx2y2   :     0.008634
      dxy     :     0.002311

  1 H s       :     0.738582  s :     0.738582
      pz      :     0.045112  p :     0.174498
      px      :     0.039351
      py      :     0.090035

  2 H s       :     0.738586  s :     0.738586
      pz      :     0.064187  p :     0.174493
      px      :     0.074948
      py      :     0.035359



                      *****************************
                      * 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 O      8.3640     8.0000    -0.3640     1.9820     1.9820     0.0000
  1 H      0.8180     1.0000     0.1820     0.9984     0.9984    -0.0000
  2 H      0.8180     1.0000     0.1820     0.9984     0.9984     0.0000

  Mayer bond orders larger than 0.100000
B(  0-O ,  1-H ) :   0.9910 B(  0-O ,  2-H ) :   0.9910 

-------
TIMINGS
-------

Total SCF time: 0 days 0 hours 0 min 11 sec 

Total time                  ....      11.680 sec
Sum of individual times     ....       9.783 sec  ( 83.8%)

SCF preparation             ....       0.786 sec  (  6.7%)
Fock matrix formation       ....       6.562 sec  ( 56.2%)
  Startup                   ....       0.171 sec  (  2.6% of F)
  Split-RI-J                ....       0.402 sec  (  6.1% of F)
  Chain of spheres X        ....       1.269 sec  ( 19.3% of F)
  XC integration            ....       2.091 sec  ( 31.9% of F)
    XC Preparation          ....       0.000 sec  (  0.0% of XC)
    Basis function eval.    ....       0.089 sec  (  4.2% of XC)
    Density eval.           ....       0.034 sec  (  1.6% of XC)
    XC-Functional eval.     ....       0.063 sec  (  3.0% of XC)
    XC-Potential eval.      ....       0.023 sec  (  1.1% of XC)
Diagonalization             ....       0.000 sec  (  0.0%)
Density matrix formation    ....       0.712 sec  (  6.1%)
Total Energy calculation    ....       0.036 sec  (  0.3%)
Population analysis         ....       0.105 sec  (  0.9%)
Orbital Transformation      ....       0.258 sec  (  2.2%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       0.610 sec  (  5.2%)
SOSCF solution              ....       0.714 sec  (  6.1%)
Finished LeanSCF after  12.1 sec

Maximum memory used throughout the entire LEANSCF-calculation: 5.0 MB

------------------------------------------------------------------------------
                                ORCA  MP2 
------------------------------------------------------------------------------

Freezing NCore=2 chemical core electrons

----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the orbital basis            ...   24
Dimension of the AuxC basis               ...   76
Memory devoted to MP2                     ... 4096 MB   
Data format for matrix containers         ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Scaling for aa/bb pairs                   ...   5.660e-02
Scaling for ab pairs                      ...   5.935e-01
Overall scaling of the MP2 energy         ...   1.000e+00

-----------------------
SHARK RI TRANSFORMATION
-----------------------

Number of basis functions                ...     24
Number of aux functions                  ...     76
Number of operators                      ...      1
Generation of IJK                        ... YES
Generation of IAK                        ... YES
Generation of ABK                        ... NO
Orbital Range Operator  0:    0-   4 to    5-  23

Aux basis identifier                     ...   AUXC
Contraction scheme used                  ... SEGMENTED
Do orthogonalization                     ... YES
All operator combinations                ... NO
Transpose (ia|K)                         ... NO
Integral generator used                  ... LIBINT
Starting integral generation + trafo... 
Half trafo (segmented) done. Total time =  3.3 sec. integrals=  0.0 sec trafo=  3.1 sec
Integral generation and half transformation done (  3.3 sec)

Reading or making V^(-1/2)          ... done (  0.0 sec)
Sorting IJK integrals               ... done (  0.3 sec)
Sorting IAK integrals               ... done (  0.7 sec)

SHARK RI integral transformation done. Total time =  4.0 sec.

Opening buffers                              ... done
Frozen core precalculation                   ... done

Starting loop over batches of integrals:

Operator 0  - window                       ... (  1-  4)x(  5- 23)
Operator 0  - Memory available             ...  4096 MB
Operator 0  - Memory needed per MO         ...   0.0 MB
Operator 0  - Number of orbitals per batch ... 4
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs     1 ...    4
  Reading integrals       ... ok
  Internal MO   3
Closing buffer GIPV ( 0.00 GB; CompressionRatio= 1.00)
Time spent in pair loops =     0.392 sec
Deleting buffers (Ka|jb) ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -0.103409146 Eh
-----------------------------------------------


---------------------
MP2 DENSITY FORMATION
---------------------

Completing the external part of the density      ... done
Storing the unrelaxed density                    ... done

Re-sorting 3-index density container for op 0    ... done
Computing external part of the Lagrangian        ... done
Calculating the xc-kernel                        ... done
Calculating G(D)                                 ... done
Completing the Lagrangian                        ... done
Solving the Z-vector equations                   ... Using XC Grid                  ... (run.grid_cpscf.tmp) 
Recalculating density on grid  ... (run.grho_cpscf0.tmp) done
Calculating the xc-kernel      ... (run.fxc_cpscf0.tmp) done

-------------------
SHARK CP-SCF DRIVER
-------------------

Dimension of the orbital basis          ...     24
Dimension of the CPSCF-problem          ...     95
Number of operators                     ...      1
Max. number of iterations               ...    128
Convergence Tolerance                   ... 1.0e-03
Number of perturbations                 ...      1
Perturbation type                       ... REAL

----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------

  ITERATION   0:   ||err||_max =   7.8288e-03 (   0.6 sec)
  ITERATION   1:   ||err||_max =   2.4362e-03 (   0.5 sec)
  ITERATION   2:   ||err||_max =   3.7223e-04 (   0.6 sec)
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

------------------------------------
ENERGY WEIGHTED DENSITY FINALIZATION
------------------------------------

Gathering the parts of the W-matrix              ... done
Forming the Z-density                            ... done
Transforming Z to the AO basis                   ... done
Calculating G(Z)                                 ... done
Finalizing the W-matrix                          ... done
Transforming W to the AO basis and storing       ... done

----------------------------------
MP2 DERIVATIVE INTEGRAL GENERATION
----------------------------------

Input SCF Electron Density              ... run.scfp
Input Correlated Electron Density       ... run.pmp2re
Input Energy Weighted Density           ... run.wmp2.tmp

Nuclear repulsion gradient              ... done (  0.0 sec)
HCore & Overlap gradient  (SHARK)       ... done (  0.0 sec)
Two-electron RIJ gradient terms         ... done (  0.1 sec)

-----------------------------------------------------------
MP2 COSX Grid Generation
-----------------------------------------------------------

General Integration Accuracy     IntAcc      ... 4.871
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... mBecke (2022)
Basis function cutoff            BFCut       ... 1.0000e-10
Integration weight cutoff        WCut        ... 1.0000e-14
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off
Angular grids for H and He will be reduced by one unit

Total number of grid points                  ...    15754
Total number of batches                      ...      125
Average number of points per batch           ...      126
Average number of grid points per atom       ...     5251
UseSFitting                                  ... on
Two-electron COSX gradient terms        ... 
Integration Timings:
Total Time                  =     0.2 sec
Basis fcn evaluation        =     0.0 sec
Density evaluation          =     0.0 sec
A evaluation                =     0.2 sec
A derivative evaluation     =     0.0 sec
S-fit derivative evaluation =     0.0 sec
anal. over. der. evaluation =     0.0 sec
num. over. der. evaluation  =     0.0 sec
K(P) evaluation             =     0.0 sec
finalize                    =     0.0 sec

done (  0.6 sec)
DFT XC gradient                         ... done (  0.1 sec)
Empirical dispersion gradient           ... done (  0.2 sec)

                *********************************************
                * UNRELAXED MP2 DENSITY POPULATION ANALYSIS *
                *********************************************

------------------------------------------------------------------------------
                           ORCA POPULATION ANALYSIS
------------------------------------------------------------------------------
Input electron density              ... run.pmp2ur
BaseName (.gbw .S,...)              ... run

                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 O :   -0.360462
   1 H :    0.180234
   2 H :    0.180228
Sum of atomic charges:    0.0000000

--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
  0 O s       :     3.694248  s :     3.694248
      pz      :     1.763946  p :     4.647218
      px      :     1.603988
      py      :     1.279283
      dz2     :     0.003172  d :     0.018996
      dxz     :     0.004704
      dyz     :     0.002045
      dx2y2   :     0.006002
      dxy     :     0.003073
  1 H s       :     0.747366  s :     0.747366
      pz      :     0.018262  p :     0.072400
      px      :     0.016426
      py      :     0.037712
  2 H s       :     0.747373  s :     0.747373
      pz      :     0.024749  p :     0.072400
      px      :     0.028535
      py      :     0.019115


                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 O :   -0.169559
   1 H :    0.084779
   2 H :    0.084780

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 O s       :     3.436217  s :     3.436217
      pz      :     1.738705  p :     4.705061
      px      :     1.623075
      py      :     1.343281
      dz2     :     0.004114  d :     0.028281
      dxz     :     0.007227
      dyz     :     0.002325
      dx2y2   :     0.010571
      dxy     :     0.004044
  1 H s       :     0.738429  s :     0.738429
      pz      :     0.045689  p :     0.176793
      px      :     0.039960
      py      :     0.091143
  2 H s       :     0.738433  s :     0.738433
      pz      :     0.064958  p :     0.176787
      px      :     0.075920
      py      :     0.035909


                      *****************************
                      * 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 O      8.3605     8.0000    -0.3605     2.1033     1.9300     0.1732
  1 H      0.8198     1.0000     0.1802     1.0034     0.9720     0.0314
  2 H      0.8198     1.0000     0.1802     1.0034     0.9720     0.0314

  Mayer bond orders larger than 0.100000
B(  0-O ,  1-H ) :   0.9650 B(  0-O ,  2-H ) :   0.9650 


                *******************************************
                * RELAXED MP2 DENSITY POPULATION ANALYSIS *
                *******************************************

------------------------------------------------------------------------------
                           ORCA POPULATION ANALYSIS
------------------------------------------------------------------------------
Input electron density              ... run.pmp2re
BaseName (.gbw .S,...)              ... run

                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 O :   -0.342604
   1 H :    0.171307
   2 H :    0.171297
Sum of atomic charges:    0.0000000

--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
  0 O s       :     3.693223  s :     3.693223
      pz      :     1.760700  p :     4.630488
      px      :     1.597701
      py      :     1.272087
      dz2     :     0.003168  d :     0.018893
      dxz     :     0.004678
      dyz     :     0.002056
      dx2y2   :     0.005927
      dxy     :     0.003064
  1 H s       :     0.757709  s :     0.757709
      pz      :     0.018677  p :     0.070984
      px      :     0.016778
      py      :     0.035529
  2 H s       :     0.757722  s :     0.757722
      pz      :     0.024492  p :     0.070981
      px      :     0.027636
      py      :     0.018852


                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 O :   -0.162773
   1 H :    0.081384
   2 H :    0.081389

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 O s       :     3.436710  s :     3.436710
      pz      :     1.737006  p :     4.697868
      px      :     1.620048
      py      :     1.340814
      dz2     :     0.004117  d :     0.028195
      dxz     :     0.007226
      dyz     :     0.002322
      dx2y2   :     0.010503
      dxy     :     0.004028
  1 H s       :     0.743244  s :     0.743244
      pz      :     0.045946  p :     0.175372
      px      :     0.040097
      py      :     0.089329
  2 H s       :     0.743247  s :     0.743247
      pz      :     0.064815  p :     0.175364
      px      :     0.075315
      py      :     0.035234


                      *****************************
                      * 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 O      8.3426     8.0000    -0.3426     2.1119     1.9393     0.1726
  1 H      0.8287     1.0000     0.1713     1.0079     0.9765     0.0313
  2 H      0.8287     1.0000     0.1713     1.0079     0.9766     0.0313

  Mayer bond orders larger than 0.100000
B(  0-O ,  1-H ) :   0.9696 B(  0-O ,  2-H ) :   0.9697 


-------
TIMINGS
-------

Total time                :   11.403 sec
Integral trafo            :    4.031 sec ( 35.4%)
FC preparation            :    0.163 sec (  1.4%)
I/O of integrals          :    1.517 sec ( 13.3%)
V**(-1/2)                 :    0.058 sec (  0.5%)
Gamma-Trafo               :    0.088 sec (  0.8%)
L(virtual)                :    0.003 sec (  0.0%)
XC kernel                 :    0.094 sec (  0.8%)
G(D)                      :    0.124 sec (  1.1%)
G(Z)                      :    0.159 sec (  1.4%)
Z-vector solution         :    2.838 sec ( 24.9%)
3-index derivative        :    0.004 sec (  0.0%)
2-index derivative        :    0.029 sec (  0.3%)
Fock matrix gradient      :    0.888 sec (  7.8%)


---------------------------------------
MP2 TOTAL ENERGY:      -76.211022129 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00195366  -0.00146175   0.00106202
  1:  -0.00572003   0.01463632   0.00618808
  2:   0.00768155  -0.01318381  -0.00725281

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.024036
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 25.4 MB


-------------------------------------------------------------------------------
                          DFT DISPERSION CORRECTION                            
                                                                               
                                DFTD4 V3.4.0                                   
-------------------------------------------------------------------------------
The REV-DSD-PBEP86-2021 functional is recognized
A user input s6-coefficient scaling factor has been recognized
A user input a1-coefficient scaling factor has been recognized
A user input s8-coefficient scaling factor has been recognized
A user input a2-coefficient scaling factor has been recognized
A user input s9-coefficient scaling factor has been recognized
Active option DFTDOPT                   ...         5   

-------------------------   ----------------
Dispersion correction           -0.000165371
-------------------------   ----------------


-------------------------   --------------------
FINAL SINGLE POINT ENERGY       -76.211187499593
-------------------------   --------------------


------------------------------------------------------------------------------
                              ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------

GBWName                                 ... run.gbw
Number of atoms                         ...      3
Number of basis functions               ...     24
Max core memory                         ...   4096 MB

Electric properties:
Dipole moment                           ... YES
Quadrupole moment                       ...  NO
Static polarizability (Dipole/Dipole)   ...  NO
Static polarizability (Dipole/Quad.)    ...  NO
Static polarizability (Quad./Quad.)     ...  NO
Static polarizability (Velocity)        ...  NO
Static hyperpolarizability              ...  NO

Atomic electric properties:
Dipole moment                           ...  NO
Quadrupole moment                       ...  NO
Static polarizability                   ...  NO

Choice of electric origin               ... Center of mass
Position of electric origin             ...     0.114631     0.085391    -0.054698

General magnetic properties:
Magnetizability                         ...  NO

EPR properties:
g-Tensor (aka g-matrix)                 ...  NO
Zero-Field splitting spin-orbit         ...  NO
Zero-field splitting spin-spin          ...  NO
Hyperfine couplings                     ...  NO (   0 nuclei)
Quadrupole couplings                    ...  NO (   0 nuclei)
Contact density                         ...  NO (   0 nuclei)

NMR properties:
Chemical shifts                         ...  NO (   0 nuclei)
Spin-rotation constants                 ...  NO (   0 nuclei)
Spin-spin couplings                     ...  NO (   0 nuclei,    0 pairs)

Choice of magnetic origin               ... GIAO
Position of magnetic origin             ...     0.000000     0.000000     0.000000

Properties with geometric perturbations:
SCF Hessian                             ...  NO
IR spectrum                             ... YES
VCD spectrum                            ...  NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra                ...  NO

SCF SOC stabilization energy            ...  NO
Diagonal Born-Oppenheimer correction    ...  NO

-------------
DIPOLE MOMENT
-------------

Method             : SCF
Type of density    : Electron Density
Multiplicity       :   1
Irrep              :   0
Energy             :   -76.1076129825272290 Eh
Basis              : AO
                                X                 Y                 Z
Electronic contribution:     -0.107631453      -0.079699321       0.057661523
Nuclear contribution   :      0.702902520       0.519524317      -0.375765607
                        -----------------------------------------
Total Dipole Moment    :      0.595271067       0.439824996      -0.318104084
                        -----------------------------------------
Magnitude (a.u.)       :      0.805595357
Magnitude (Debye)      :      2.047660666



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:            28.826827            13.364523             9.131180 
Rotational constants in MHz :        864206.542980        400658.317378        273745.876124 

Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.000075     0.805595    -0.000122 
x,y,z [Debye]:     0.000190     2.047661    -0.000310 

 

-------------
DIPOLE MOMENT
-------------

Method             : MP2
Type of density    : Electron Density
Multiplicity       :   1
Level              : Unrelaxed density
Irrep              :   0
Energy             :     0.0000000000000000 Eh
Basis              : AO
                                X                 Y                 Z
Electronic contribution:     -0.112363491      -0.083196468       0.060189579
Nuclear contribution   :      0.702902520       0.519524317      -0.375765607
                        -----------------------------------------
Total Dipole Moment    :      0.590539030       0.436327849      -0.315576027
                        -----------------------------------------
Magnitude (a.u.)       :      0.799191195
Magnitude (Debye)      :      2.031382581



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:            28.826827            13.364523             9.131180 
Rotational constants in MHz :        864206.542980        400658.317378        273745.876124 

Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.000075     0.799191    -0.000120 
x,y,z [Debye]:     0.000191     2.031383    -0.000306 

 

-------------
DIPOLE MOMENT
-------------

Method             : MP2
Type of density    : Electron Density
Multiplicity       :   1
Level              : Relaxed density
Irrep              :   0
Energy             :     0.0000000000000000 Eh
Basis              : AO
                                X                 Y                 Z
Electronic contribution:     -0.126232867      -0.093459806       0.067595286
Nuclear contribution   :      0.702902520       0.519524317      -0.375765607
                        -----------------------------------------
Total Dipole Moment    :      0.576669653       0.426064512      -0.308170320
                        -----------------------------------------
Magnitude (a.u.)       :      0.780415148
Magnitude (Debye)      :      1.983657662



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:            28.826827            13.364523             9.131180 
Rotational constants in MHz :        864206.542980        400658.317378        273745.876124 

Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.000089     0.780415    -0.000115 
x,y,z [Debye]:     0.000225     1.983658    -0.000292 

 

Dipole moment calculation done in   0.2 sec 

Maximum memory used throughout the entire PROP-calculation: 3.4 MB

----------------------------------------------------------------------------
                           ORCA NUMERICAL FREQUENCIES
----------------------------------------------------------------------------

Number of atoms                ... 3
Central differences            ... used
Translation invariance         ... used
Number of displacements        ... 18 - 6
Numerical increment            ... 5.000e-03 bohr
IR-spectrum generation         ... on
Raman-spectrum generation      ... off
Surface Crossing Hessian       ... off

The output will be reduced. Please look at the following files:
SCF program output             ... >run.lastscf
Integral program output        ... >run.lastint
Gradient program output        ... >run.lastgrad
Dipole moment program output   ... >run.lastmom

	<< Calculating gradient on displaced geometry   1 (of  12) >>
	<< Calculating gradient on displaced geometry   2 (of  12) >>
	<< Calculating gradient on displaced geometry   3 (of  12) >>
	<< Calculating gradient on displaced geometry   4 (of  12) >>
	<< Calculating gradient on displaced geometry   5 (of  12) >>
	<< Calculating gradient on displaced geometry   6 (of  12) >>
	<< Calculating gradient on displaced geometry   7 (of  12) >>
	<< Calculating gradient on displaced geometry   8 (of  12) >>
	<< Calculating gradient on displaced geometry   9 (of  12) >>
	<< Calculating gradient on displaced geometry  10 (of  12) >>
	<< Calculating gradient on displaced geometry  11 (of  12) >>
	<< Calculating gradient on displaced geometry  12 (of  12) >>

-----------------------
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:    1608.13 cm**-1
     7:    3642.80 cm**-1
     8:    3808.79 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
                  6          7          8    
      0      -0.053098   0.035830   0.028440
      1      -0.039108   0.026238  -0.059677
      2       0.028408  -0.019195  -0.028615
      3       0.586108  -0.047710   0.078996
      4      -0.033448  -0.697423   0.700100
      5      -0.390881  -0.084540   0.064416
      6       0.256661  -0.520978  -0.530389
      7       0.654169   0.280970   0.247100
      8      -0.060018   0.389199   0.389757


-----------
IR SPECTRUM
-----------

 Mode   freq       eps      Int      T**2         TX        TY        TZ
       cm**-1   L/(mol*cm) km/mol    a.u.
----------------------------------------------------------------------------
  6:   1608.13   0.013112   66.26  0.002545  ( 0.037013  0.028221 -0.019446)
  7:   3642.80   0.000782    3.95  0.000067  (-0.006312 -0.003990  0.003344)
  8:   3808.79   0.009225   46.62  0.000756  (-0.010616  0.023017  0.010645)

* The epsilon (eps) is given for a Dirac delta lineshape.
** The dipole moment derivative (T) already includes vibrational overlap.

The first frequency considered to be a vibration is 6
The total number of vibrations considered is 3


--------------------------
THERMOCHEMISTRY AT 298.15K
--------------------------

Temperature         ...   298.15 K
Pressure            ...     1.00 atm
Total Mass          ...    18.02 AMU
Quasi RRHO          ...     True
Cut-Off Frequency   ...     1.00 cm^-1

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.    1608.13  E(vib)   ...       0.00 
freq.    3642.80  E(vib)   ...       0.00 
freq.    3808.79  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                ...    -76.21118750 Eh
Zero point energy                ...      0.02063956 Eh      12.95 kcal/mol
Thermal vibrational correction   ...      0.00000313 Eh       0.00 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                    -76.18771227 Eh


Summary of corrections to the electronic energy:
(perhaps to be used in another calculation)
Total thermal correction                  0.00283567 Eh       1.78 kcal/mol
Non-thermal (ZPE) correction              0.02063956 Eh      12.95 kcal/mol
-----------------------------------------------------------------------
Total correction                          0.02347523 Eh      14.73 kcal/mol


--------
ENTHALPY
--------

The enthalpy is H = U + kB*T
                kB is Boltzmann's constant
Total thermal energy              ...    -76.18771227 Eh 
Thermal Enthalpy correction       ...      0.00094421 Eh       0.59 kcal/mol
-----------------------------------------------------------------------
Total Enthalpy                    ...    -76.18676806 Eh


Note: Rotational entropy computed according to Herzberg 
Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 
Point Group:  C2v, Symmetry Number:   2  
Rotational constants in cm-1:    28.826852    13.364535     9.131187 

Vibrational entropy computed according to the QRRHO of S. Grimme
Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1


-------
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 multiplied by the temperature to get
units of energy

Electronic entropy                ...      0.00000000 Eh      0.00 kcal/mol
Vibrational entropy               ...      0.00000353 Eh      0.00 kcal/mol
Rotational entropy                ...      0.00500145 Eh      3.14 kcal/mol
Translational entropy             ...      0.01644380 Eh     10.32 kcal/mol
-----------------------------------------------------------------------
Final entropy term                ...      0.02144878 Eh     13.46 kcal/mol

In case the symmetry of your molecule has not been determined correctly
or in case you have a reason to use a different symmetry number we print 
out the resulting rotational entropy values for sn=1,12:

 non-linear molecules -----------------------------------
|  sn= 1 | S(rot)=       0.00565590 Eh      3.55 kcal/mol|
|  sn= 2 | S(rot)=       0.00500145 Eh      3.14 kcal/mol|
|  sn= 3 | S(rot)=       0.00461862 Eh      2.90 kcal/mol|
|  sn= 4 | S(rot)=       0.00434699 Eh      2.73 kcal/mol|
|  sn= 5 | S(rot)=       0.00413630 Eh      2.60 kcal/mol|
|  sn= 6 | S(rot)=       0.00396416 Eh      2.49 kcal/mol|
|  sn= 7 | S(rot)=       0.00381861 Eh      2.40 kcal/mol|
|  sn= 8 | S(rot)=       0.00369254 Eh      2.32 kcal/mol|
|  sn= 9 | S(rot)=       0.00358133 Eh      2.25 kcal/mol|
|  sn=10 | S(rot)=       0.00348185 Eh      2.18 kcal/mol|
|  sn=11 | S(rot)=       0.00339186 Eh      2.13 kcal/mol|
|  sn=12 | S(rot)=       0.00330970 Eh      2.08 kcal/mol|
 linear molecules ---------------------------------------
|  Dinfh | S(rot)=       0.00323757 Eh      2.03 kcal/mol|
|  Cinfv | S(rot)=       0.00389202 Eh      2.44 kcal/mol|
 --------------------------------------------------------


-------------------
GIBBS FREE ENERGY
-------------------

The Gibbs free energy is G = H - T*S

Total enthalpy                    ...    -76.18676806 Eh 
Total entropy correction          ...     -0.02144878 Eh    -13.46 kcal/mol
-----------------------------------------------------------------------
Final Gibbs free energy         ...    -76.20821684 Eh

For completeness - the Gibbs free energy minus the electronic energy
G-E(el)                           ...      0.00297066 Eh      1.86 kcal/mol



--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------

Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.

Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing

Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper

In addition to the list printed below, the program has created the file run.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs


List of essential papers. We consider these as the minimum necessary citations

  1. Neese, F.
     Software update: the ORCA program system, version 6.0
     WIRES Comput. Molec. Sci. 2025 15(1), e70019
     doi.org/10.1002/wcms.7019

List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited

  1. Neese, F.
     An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
     J. Comp. Chem. 2003 24(14), 1740-1747
     doi.org/10.1002/jcc.10318
  2. Neese, F.; Schwabe, T.; Grimme, S.
     Analytic derivatives for perturbatively corrected 'double hybrid' density functionals: Theory, implementation, and applications
     J. Chem. Phys. 2007 126(12), Art. No. 124115
     doi.org/10.1063/1.2712433
  3. Neese, F.; Wennmohs, F.; Hansen, A.; Becker, U.
     Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange
     Chem. Phys. 2009 356(1-3), 98-109
     doi.org/10.1016/j.chemphys.2008.10.036
  4. Kossmann, S.; Neese, F.
     Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method
     J. Theo. Comp. Chem. 2010 6 , 2325-2338
     doi.org/10.1021/ct100199k
  5. Caldeweyher, E.; Bannwarth, C.; Grimme, S.
     Extension of the D3 dispersion coefficient model
     J. Chem. Phys. 2017 147 , 034112
     doi.org/10.1063/1.4993215
  6. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.
     A generally applicable atomic-charge dependent London dispersion correction
     J. Chem. Phys. 2019 150 , 154122
     doi.org/10.1063/1.5090222
  7. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S.
     Extension and evaluation of the D4 London-dispersion model for periodic systems
     Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512
     doi.org/10.1039/D0CP00502A
  8. Helmich-Paris, B.; de Souza, B.; Neese, F.; Izsák, R.
     An improved chain of spheres for exchange algorithm
     J. Chem. Phys. 2021 155(10), 104109
     doi.org/10.1063/5.0058766
  9. Neese, F.
     The SHARK Integral Generation and Digestion System
     J. Comp. Chem. 2022 44(3), 381
     doi.org/10.1002/jcc.26942
 10. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M.
     Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series
     Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394
     doi.org/10.1039/D4CP01514B

List of suggested additional citations. These are papers that are important in the 'surrounding' of 
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.

  1. Izsak, R.; Neese, F.
     An overlap fitted chain of spheres exchange method
     J. Chem. Phys. 2011 135 , 144105
     doi.org/10.1063/1.3646921
  2. Izsak, R.; Hansen, A.; Neese, F.
     The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term
     Molec. Phys. 2012 110 , 2413-2417
     doi.org/10.1080/00268976.2012.687466
  3. Neese, F.
     The ORCA program system
     WIRES Comput. Molec. Sci. 2012 2(1), 73-78
     doi.org/10.1002/wcms.81
  4. Izsak, R.; Neese, F.; Klopper, W.
     Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space
     J. Chem. Phys. 2013 139 , 
     doi.org/10.1063/1.4819264
  5. Neese, F.
     Software update: the ORCA program system, version 4.0
     WIRES Comput. Molec. Sci. 2018 8(1), 1-6
     doi.org/10.1002/wcms.1327
  6. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
     The ORCA quantum chemistry program package
     J. Chem. Phys. 2020 152(22), 224108
     doi.org/10.1063/5.0004608
  7. Neese, F.
     Software update: The ORCA program system—Version 5.0
     WIRES Comput. Molec. Sci. 2022 12(1), e1606
     doi.org/10.1002/wcms.1606

List of optional additional citations

  1. Neese, F.
     Approximate second-order SCF convergence for spin unrestricted wavefunctions
     Chem. Phys. Lett. 2000 325(1-3), 93-98
     doi.org/10.1016/s0009-2614(00)00662-x

Timings for individual modules:

Sum of individual times          ...      357.560 sec (=   5.959 min)
Startup calculation              ...        3.841 sec (=   0.064 min)   1.1 %
SCF iterations                   ...       26.478 sec (=   0.441 min)   7.4 %
Property calculations            ...        0.392 sec (=   0.007 min)   0.1 %
MP2 module                       ...       21.644 sec (=   0.361 min)   6.1 %
Numerical frequency calculation  ...      305.205 sec (=   5.087 min)  85.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 5 minutes 35 seconds 453 msec
