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

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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 21:48:19 2025
  * Host name:     d5-23
  * Process ID:    1212387
  * Working dir.:  /home/avcopan/test/orca-tests/09_optimization_b3lyp_def2-svp
  ***********************************



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


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).

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


WARNING: Geometry Optimization
  ===> : Switching off AutoStart
         For restart on a previous wavefunction, please use MOREAD

================================================================================
                                       INPUT FILE
================================================================================
NAME = water.opt.inp
|  1> ! b3lyp def2-svp
|  2> ! opt
|  3> 
|  4> %geom
|  5>     maxiter              30
|  6> end
|  7> 
|  8> * xyzfile 0 1 geometry.xyz
|  9> 
| 10>                          ****END OF INPUT****
================================================================================

                       *****************************
                       * Geometry Optimization Run *
                       *****************************

Geometry optimization settings:
Update method            Update   .... BFGS
Choice of coordinates    CoordSys .... (2022) Redundant Internals
Initial Hessian          InHess   .... Almloef's Model
Max. no of cycles        MaxIter  .... 30

Convergence Tolerances:
Energy Change            TolE     ....  5.0000e-06 Eh
Max. Gradient            TolMAXG  ....  3.0000e-04 Eh/bohr
RMS Gradient             TolRMSG  ....  1.0000e-04 Eh/bohr
Max. Displacement        TolMAXD  ....  4.0000e-03 bohr
RMS Displacement         TolRMSD  ....  2.0000e-03 bohr
Strict Convergence                .... False

------------------------------------------------------------------------------
                        ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------

The optimization will be done in redundant internal coordinates (2022)
Making redundant internal coordinates   ...  (2022 redundants) done
Evaluating the initial hessian          ...  (Almloef) done
Evaluating the coordinates              ...  done
Calculating the B-matrix                .... done
Calculating the G-matrix                .... done
The number of degrees of freedom        ....    3

    -----------------------------------------------------------------
                    Redundant Internal Coordinates


    -----------------------------------------------------------------
         Definition                    Initial Value    Approx d2E/dq
    -----------------------------------------------------------------
      1. B(H   1,O   0)                  0.9759         0.490525   
      2. B(H   2,O   0)                  0.9759         0.490523   
      3. A(H   1,O   0,H   2)          108.3024         0.315773   
    -----------------------------------------------------------------

Number of atoms                         .... 3
Number of degrees of freedom            .... 3


         *************************************************************
         *                GEOMETRY OPTIMIZATION CYCLE   1            *
         *************************************************************
---------------------------------
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
------------------------------------------------------------------------------
                             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                                   ... 2.500e-11
   Tcut                                     ... 2.500e-12
   Tpresel                                  ... 2.500e-12 
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         ... NOT available
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        ...   2.5e-12
Total number of shell pairs                 ...        78
Shell pairs after pre-screening             ...        78
Total number of primitive shell pairs       ...       272
Primitive shell pairs kept                  ...       265
          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           =      3.23
 MB left             =   4092.77
 MB needed           =      0.01
 Data fit in memory  = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.2 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      ...    0.162 sec
Total time needed                          ...    0.221 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-11
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-11
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-11
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-11
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   0.8 sec
Initializing property integral containers    ... done (  0.2 sec)

SHARK setup successfully completed in   2.3 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        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   NL short-range parameter             ....  4.800000
 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)   ....   1.000e-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          ....  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

------------------------------
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  =      9.998994624
     EX              =     -8.775055748
     EC              =     -0.334112577
     EX+EC           =     -9.109168326
Transforming the Hamiltonian                       ... done (   0.0 sec)
Diagonalizing the Hamiltonian                      ... done (   0.0 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   0.5 sec)
                      ------------------
             **** ENERGY FILE WAS UPDATED (run.en.tmp) ****
Finished Guess after   1.2 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    -76.2258256405098678     0.00e+00  1.30e-02  8.70e-02  3.05e-01  0.700   1.3
    2    -76.2723605163813119    -4.65e-02  7.36e-03  4.87e-02  1.29e-01  0.700   1.2
                               ***Turning on AO-DIIS***
    3    -76.2880705025436470    -1.57e-02  1.88e-03  1.24e-02  3.29e-02  0.700   1.0
    4    -76.2979001391679930    -9.83e-03  2.40e-03  1.63e-02  1.29e-02  0.000   1.1
    5    -76.3203953052416182    -2.25e-02  5.47e-04  3.11e-03  5.33e-03  0.000   1.0
                              *** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration    Energy (Eh)           Delta-E    RMSDP     MaxDP     MaxGrad    Time(sec)
--------------------------------------------------------------------------------------
    6    -76.3204367363552905    -4.14e-05  1.70e-04  1.14e-03  9.08e-04     1.6
               *** Restarting incremental Fock matrix formation ***
    7    -76.3203784742798348     5.83e-05  1.13e-04  9.07e-04  2.42e-04     1.0
    8    -76.3203787465286894    -2.72e-07  3.55e-05  2.57e-04  1.55e-04     1.0
    9    -76.3203787884821310    -4.20e-08  2.14e-05  1.17e-04  9.48e-05     1.2
   10    -76.3203788189733388    -3.05e-08  1.04e-06  6.27e-06  3.81e-06     1.1
   11    -76.3203788190226220    -4.93e-11  1.94e-07  1.69e-06  1.24e-06     1.1
                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  11 CYCLES          *
               *****************************************************

Recomputing exchange energy using gridx3       ... done (    0.082 sec)
Old exchange energy                            :     -1.788145034 Eh
New exchange energy                            :     -1.788151780 Eh
Exchange energy change after final integration :     -0.000006746 Eh
Total energy after final integration           :    -76.320385566 Eh
             **** ENERGY FILE WAS UPDATED (run.en.tmp) ****

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

Total Energy       :        -76.32038556571744 Eh           -2076.78327 eV

Components:
Nuclear Repulsion  :          9.01076381080789 Eh             245.19535 eV
Electronic Energy  :        -85.33114263003662 Eh           -2321.97844 eV
One Electron Energy:       -122.80530472615573 Eh           -3341.70223 eV
Two Electron Energy:         37.47416209611910 Eh            1019.72379 eV

Virial components:
Potential Energy   :       -152.11248807163179 Eh           -4139.19123 eV
Kinetic Energy     :         75.79210250591434 Eh            2062.40796 eV
Virial Ratio       :          2.00697015971766

DFT components:
N(Alpha)           :        4.999999726237 electrons
N(Beta)            :        4.999999726237 electrons
N(Total)           :        9.999999452474 electrons
E(X)               :       -7.115775602753 Eh       
E(C)               :       -0.401898422048 Eh       
E(XC)              :       -7.517674024801 Eh       

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

  Last Energy change         ...    4.9283e-11  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.6866e-06  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.9367e-07  Tolerance :   5.0000e-09
  Last DIIS Error            ...    9.0821e-04  Tolerance :   5.0000e-07
  Last Orbital Gradient      ...    1.2383e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    6.1255e-07  Tolerance :   1.0000e-05


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

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.114614      -520.1351 
   1   2.0000      -0.967954       -26.3394 
   2   2.0000      -0.513279       -13.9670 
   3   2.0000      -0.353408        -9.6167 
   4   2.0000      -0.285718        -7.7748 
   5   0.0000       0.046539         1.2664 
   6   0.0000       0.124686         3.3929 
   7   0.0000       0.568620        15.4729 
   8   0.0000       0.597189        16.2503 
   9   0.0000       0.918261        24.9872 
  10   0.0000       0.924731        25.1632 
  11   0.0000       1.007881        27.4258 
  12   0.0000       1.089024        29.6338 
  13   0.0000       1.334824        36.3224 
  14   0.0000       1.464108        39.8404 
  15   0.0000       1.570743        42.7421 
*Only the first 10 virtual orbitals were printed.

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 O :   -0.316630
   1 H :    0.158317
   2 H :    0.158313
Sum of atomic charges:   -0.0000000

--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
  0 O s       :     3.688171  s :     3.688171
      pz      :     1.761262  p :     4.618518
      px      :     1.594836
      py      :     1.262420
      dz2     :     0.001383  d :     0.009940
      dxz     :     0.002840
      dyz     :     0.000342
      dx2y2   :     0.004027
      dxy     :     0.001348

  1 H s       :     0.773090  s :     0.773090
      pz      :     0.018094  p :     0.068593
      px      :     0.016492
      py      :     0.034007

  2 H s       :     0.773094  s :     0.773094
      pz      :     0.023507  p :     0.068593
      px      :     0.026592
      py      :     0.018494



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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 O :   -0.160879
   1 H :    0.080440
   2 H :    0.080439

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 O s       :     3.439473  s :     3.439473
      pz      :     1.740543  p :     4.702800
      px      :     1.622100
      py      :     1.340156
      dz2     :     0.002246  d :     0.018606
      dxz     :     0.005204
      dyz     :     0.000546
      dx2y2   :     0.008361
      dxy     :     0.002248

  1 H s       :     0.748612  s :     0.748612
      pz      :     0.044981  p :     0.170949
      px      :     0.039382
      py      :     0.086586

  2 H s       :     0.748614  s :     0.748614
      pz      :     0.063275  p :     0.170947
      px      :     0.073512
      py      :     0.034159



                      *****************************
                      * 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      8.3166     8.0000    -0.3166     2.0026     2.0026    -0.0000
  1 H      0.8417     1.0000     0.1583     1.0082     1.0082    -0.0000
  2 H      0.8417     1.0000     0.1583     1.0082     1.0082     0.0000

  Mayer bond orders larger than 0.100000
B(  0-O ,  1-H ) :   1.0013 B(  0-O ,  2-H ) :   1.0013 

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

Total SCF time: 0 days 0 hours 0 min 14 sec 

Total time                  ....      14.839 sec
Sum of individual times     ....      12.523 sec  ( 84.4%)

SCF preparation             ....       0.724 sec  (  4.9%)
Fock matrix formation       ....       8.331 sec  ( 56.1%)
  Startup                   ....       0.188 sec  (  2.3% of F)
  Split-RI-J                ....       0.504 sec  (  6.0% of F)
  Chain of spheres X        ....       1.201 sec  ( 14.4% of F)
  XC integration            ....       2.518 sec  ( 30.2% of F)
    XC Preparation          ....       0.000 sec  (  0.0% of XC)
    Basis function eval.    ....       0.078 sec  (  3.1% of XC)
    Density eval.           ....       0.029 sec  (  1.1% of XC)
    XC-Functional eval.     ....       0.054 sec  (  2.1% of XC)
    XC-Potential eval.      ....       0.017 sec  (  0.7% of XC)
Diagonalization             ....       0.000 sec  (  0.0%)
Density matrix formation    ....       1.075 sec  (  7.2%)
Total Energy calculation    ....       0.029 sec  (  0.2%)
Population analysis         ....       0.128 sec  (  0.9%)
Orbital Transformation      ....       0.163 sec  (  1.1%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       0.933 sec  (  6.3%)
SOSCF solution              ....       1.141 sec  (  7.7%)
Finished LeanSCF after  15.2 sec

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY       -76.320385565717
-------------------------   --------------------

------------------------------------------------------------------------------
                         ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------

Nuc. rep. gradient        (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient  (SHARK) ... done (  0.0 sec)
Split-RIJ-J gradient      (SHARK) ... done (  0.1 sec)
done (  0.2 sec)
XC gradient                       ... done (  0.1 sec)

------------------
CARTESIAN GRADIENT
------------------

   1   O   :   -0.000023409   -0.000033380    0.000040057
   2   H   :   -0.005486256    0.011441413    0.005495418
   3   H   :    0.005509665   -0.011408033   -0.005535474

Difference to translation invariance:
           :   -0.0000000000   -0.0000000001    0.0000000000

Difference to rotation invariance:
           :   -0.0000025140    0.0000243259    0.0000148108

Norm of the Cartesian gradient     ...    0.0195537441
RMS gradient                       ...    0.0065179147
MAX gradient                       ...    0.0114414127

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

Total SCF gradient time     ....        0.381 sec

Densities                   ....       0.000 sec  (  0.0%)
One electron gradient       ....       0.003 sec  (  0.9%)
RI-J Coulomb gradient       ....       0.066 sec  ( 17.3%)
COSX gradient               ....       0.250 sec  ( 65.5%)
XC gradient                 ....       0.062 sec  ( 16.3%)

Maximum memory used throughout the entire SCFGRAD-calculation: 6.2 MB
------------------------------------------------------------------------------
                         ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------

Reading the OPT-File                    .... done
Getting information on internals        .... done
Copying old internal coords+grads       .... done
Making the new internal coordinates     .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix                .... done
Calculating the G,G- and P matrices     .... done
Transforming gradient to internals      .... done
Projecting the internal gradient        .... done
Number of atoms                         ....   3
Number of internal coordinates          ....   3
Current Energy                          ....   -76.320385566 Eh
Current gradient norm                   ....     0.019553744 Eh/bohr
Maximum allowed component of the step   ....  0.300
Current trust radius                    ....  0.300
Evaluating the initial hessian          ....  (Almloef) done
Projecting the Hessian                  .... done
Forming the augmented Hessian           .... done
Diagonalizing the augmented Hessian     .... done
Last element of RFO vector              ....  0.998379209
Lowest eigenvalues of augmented Hessian:
 -0.001212068  0.316470317  0.490523993
Length of the computed step             ....  0.057004202
The final length of the internal step   ....  0.057004202
Converting the step to Cartesian space:
 Initial RMS(Int)=    0.0329113913
Transforming coordinates:
 Iter   0:  RMS(Cart)=    0.0215120043 RMS(Int)=    0.0329534973
done
Storing new coordinates                 .... done

                                .--------------------.
          ----------------------|Geometry convergence|-------------------------
          Item                value                   Tolerance       Converged
          ---------------------------------------------------------------------
          RMS gradient        0.0125660842            0.0001000000      NO
          MAX gradient        0.0148942568            0.0003000000      NO
          RMS step            0.0329113913            0.0020000000      NO
          MAX step            0.0469873201            0.0040000000      NO
          -------------------------------------------------------------------------
          ........................................................
          Max(Bonds)      0.0121      Max(Angles)    2.69
          Max(Dihed)        0.00      Max(Improp)    0.00
          ---------------------------------------------------------------------

The optimization has not yet converged - more geometry cycles are needed


    ---------------------------------------------------------------------------
                         Redundant Internal Coordinates
                            (Angstroem and degrees)

        Definition                    Value    dE/dq     Step     New-Value
    ----------------------------------------------------------------------------
     1. B(H   1,O   0)                0.9759  0.011223 -0.0121    0.9638   
     2. B(H   2,O   0)                0.9759  0.011222 -0.0121    0.9638   
     3. A(H   1,O   0,H   2)          108.30  0.014894   -2.69    105.61   
    ----------------------------------------------------------------------------

Geometry step timings:
Preparation and reading OPT file:      0.000 s ( 0.092 %)
Internal coordinates            :      0.000 s ( 0.008 %)
B/P matrices and projection     :      0.000 s ( 0.036 %)
Hessian update/contruction      :      0.107 s (56.740 %)
Making the step                 :      0.000 s ( 0.041 %)
Converting the step to Cartesian:      0.000 s ( 0.018 %)
Storing new data                :      0.025 s (12.978 %)
Checking convergence            :      0.000 s ( 0.013 %)
Final printing                  :      0.057 s (30.073 %)
Total time                      :      0.189 s

Time for energy+gradient        :     19.955 s
Time for complete geometry iter :     21.438 s

         *************************************************************
         *                GEOMETRY OPTIMIZATION CYCLE   2            *
         *************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  O      0.007930    0.006214   -0.000756
  H      0.133114    0.958806    0.075258
  H      0.743652   -0.310073   -0.537002

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 O     8.0000    0    15.999    0.014986    0.011743   -0.001428
   1 H     1.0000    0     1.008    0.251549    1.811880    0.142217
   2 H     1.0000    0     1.008    1.405299   -0.585952   -1.014787

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 O      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     0.963783664555     0.00000000     0.00000000
 H      1   2   0     0.963786356510   105.61020339     0.00000000

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 O      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.821287178357     0.00000000     0.00000000
 H      1   2   0     1.821292265414   105.61020339     0.00000000

------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - 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                                   ... 2.500e-11
   Tcut                                     ... 2.500e-12
   Tpresel                                  ... 2.500e-12 
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         ... NOT available
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        ...   2.5e-12
Total number of shell pairs                 ...        78
Shell pairs after pre-screening             ...        78
Total number of primitive shell pairs       ...       272
Primitive shell pairs kept                  ...       265
          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           =      3.23
 MB left             =   4092.77
 MB needed           =      0.01
 Data fit in memory  = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.2 sec)
Calculating Nuclear repulsion               ... done (  0.1 sec) ENN=      9.129618529255 Eh

Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.828e-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      ...    0.079 sec
Total time needed                          ...    0.111 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-11
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                  ...    12754
Total number of batches                      ...      200
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4251

--------------------
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-11
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-11
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                      ...       30
Average number of points per batch           ...      117
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-11
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   0.6 sec
Initializing property integral containers    ... done (  0.2 sec)

SHARK setup successfully completed in   1.8 seconds

Maximum memory used throughout the entire STARTUP-calculation: 8.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
             **** ENERGY FILE WAS UPDATED (run.en.tmp) ****
Finished Guess after   0.7 sec
Maximum memory used throughout the entire GUESS-calculation: 5.5 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration    Energy (Eh)           Delta-E    RMSDP     MaxDP     DIISErr   Damp  Time(sec)
-------------------------------------------------------------------------------------------
               ***  Starting incremental Fock matrix formation  ***
    1    -76.3209260450612561     0.00e+00  4.99e-04  2.97e-03  5.57e-03  0.700   1.1
    2    -76.3209798064249014    -5.38e-05  4.09e-04  2.50e-03  4.28e-03  0.700   1.5
                               ***Turning on AO-DIIS***
                              *** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration    Energy (Eh)           Delta-E    RMSDP     MaxDP     MaxGrad    Time(sec)
--------------------------------------------------------------------------------------
    3    -76.3210177772001117    -3.80e-05  9.99e-04  6.29e-03  3.13e-03     1.1
               *** Restarting incremental Fock matrix formation ***
    4    -76.3211066876616968    -8.89e-05  1.88e-04  1.24e-03  5.78e-04     1.0
    5    -76.3211057773969088     9.10e-07  1.07e-04  6.97e-04  8.40e-04     1.1
    6    -76.3211077747217104    -2.00e-06  1.66e-06  8.68e-06  3.83e-06     1.2
    7    -76.3211077748358377    -1.14e-10  2.31e-07  1.15e-06  5.90e-07     1.1
                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER   7 CYCLES          *
               *****************************************************

Recomputing exchange energy using gridx3       ... done (    0.102 sec)
Old exchange energy                            :     -1.790611396 Eh
New exchange energy                            :     -1.790617240 Eh
Exchange energy change after final integration :     -0.000005844 Eh
Total energy after final integration           :    -76.321113619 Eh
             **** ENERGY FILE WAS UPDATED (run.en.tmp) ****

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

Total Energy       :        -76.32111361863110 Eh           -2076.80308 eV

Components:
Nuclear Repulsion  :          9.12961852925468 Eh             248.42955 eV
Electronic Energy  :        -85.45072630400426 Eh           -2325.23248 eV
One Electron Energy:       -123.00765097867485 Eh           -3347.20835 eV
Two Electron Energy:         37.55692467467058 Eh            1021.97588 eV

Virial components:
Potential Energy   :       -152.15678355605490 Eh           -4140.39657 eV
Kinetic Energy     :         75.83566993742379 Eh            2063.59349 eV
Virial Ratio       :          2.00640125789893

DFT components:
N(Alpha)           :        4.999999367775 electrons
N(Beta)            :        4.999999367775 electrons
N(Total)           :        9.999998735549 electrons
E(X)               :       -7.124224465892 Eh       
E(C)               :       -0.402324989264 Eh       
E(XC)              :       -7.526549455156 Eh       

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

  Last Energy change         ...    1.1413e-10  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.1530e-06  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    2.3075e-07  Tolerance :   5.0000e-09
  Last DIIS Error            ...    3.1270e-03  Tolerance :   5.0000e-07
  Last Orbital Gradient      ...    5.8995e-07  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.4944e-06  Tolerance :   1.0000e-05


Total SCF time: 0 days 0 hours 0 min 10 sec 
Finished LeanSCF after  10.6 sec

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY       -76.321113618631
-------------------------   --------------------

------------------------------------------------------------------------------
                         ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------

Nuc. rep. gradient        (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient  (SHARK) ... done (  0.0 sec)
Split-RIJ-J gradient      (SHARK) ... done (  0.1 sec)
done (  0.2 sec)
XC gradient                       ... done (  0.1 sec)

------------------
CARTESIAN GRADIENT
------------------

   1   O   :    0.005850925    0.004314866   -0.003106144
   2   H   :   -0.003234664   -0.001514373    0.001864617
   3   H   :   -0.002616261   -0.002800494    0.001241527

Difference to translation invariance:
           :   -0.0000000000   -0.0000000000    0.0000000000

Difference to rotation invariance:
           :   -0.0000058629    0.0000193593    0.0000073036

Norm of the Cartesian gradient     ...    0.0097448287
RMS gradient                       ...    0.0032482762
MAX gradient                       ...    0.0058509255

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

Total SCF gradient time     ....        0.370 sec

Densities                   ....       0.000 sec  (  0.0%)
One electron gradient       ....       0.002 sec  (  0.7%)
RI-J Coulomb gradient       ....       0.058 sec  ( 15.6%)
COSX gradient               ....       0.249 sec  ( 67.2%)
XC gradient                 ....       0.061 sec  ( 16.6%)

Maximum memory used throughout the entire SCFGRAD-calculation: 6.3 MB
------------------------------------------------------------------------------
                         ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------

Reading the OPT-File                    .... done
Getting information on internals        .... done
Copying old internal coords+grads       .... done
Making the new internal coordinates     .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix                .... done
Calculating the G,G- and P matrices     .... done
Transforming gradient to internals      .... done
Projecting the internal gradient        .... done
Number of atoms                         ....   3
Number of internal coordinates          ....   3
Current Energy                          ....   -76.321113619 Eh
Current gradient norm                   ....     0.009744829 Eh/bohr
Maximum allowed component of the step   ....  0.300
Current trust radius                    ....  0.300
Updating the Hessian (BFGS)             .... done
Forming the augmented Hessian           .... done
Diagonalizing the augmented Hessian     .... done
Last element of RFO vector              ....  0.999488033
Lowest eigenvalues of augmented Hessian:
 -0.000215592  0.200248711  0.490523995
Length of the computed step             ....  0.032011252
The final length of the internal step   ....  0.032011252
Converting the step to Cartesian space:
 Initial RMS(Int)=    0.0184817047
Transforming coordinates:
 Iter   0:  RMS(Cart)=    0.0101499552 RMS(Int)=    0.0184786930
done
Storing new coordinates                 .... done
The predicted energy change is          ....    -0.000107907
Previously predicted energy change      ....    -0.000608003
Actually observed energy change         ....    -0.000728053
Ratio of predicted to observed change   ....     1.197448670
New trust radius                        ....     0.450000000

                                .--------------------.
          ----------------------|Geometry convergence|-------------------------
          Item                value                   Tolerance       Converged
          ---------------------------------------------------------------------
          Energy change      -0.0007280529            0.0000050000      NO
          RMS gradient        0.0040708830            0.0001000000      NO
          MAX gradient        0.0065920268            0.0003000000      NO
          RMS step            0.0184817047            0.0020000000      NO
          MAX step            0.0319492785            0.0040000000      NO
          -------------------------------------------------------------------------
          ........................................................
          Max(Bonds)      0.0007      Max(Angles)    1.83
          Max(Dihed)        0.00      Max(Improp)    0.00
          ---------------------------------------------------------------------

The optimization has not yet converged - more geometry cycles are needed


    ---------------------------------------------------------------------------
                         Redundant Internal Coordinates
                            (Angstroem and degrees)

        Definition                    Value    dE/dq     Step     New-Value
    ----------------------------------------------------------------------------
     1. B(H   1,O   0)                0.9638 -0.001770  0.0007    0.9645   
     2. B(H   2,O   0)                0.9638 -0.001769  0.0007    0.9645   
     3. A(H   1,O   0,H   2)          105.61  0.006592   -1.83    103.78   
    ----------------------------------------------------------------------------

Geometry step timings:
Preparation and reading OPT file:      0.000 s ( 0.156 %)
Internal coordinates            :      0.000 s ( 0.020 %)
B/P matrices and projection     :      0.000 s ( 0.055 %)
Hessian update/contruction      :      0.067 s (55.207 %)
Making the step                 :      0.000 s ( 0.026 %)
Converting the step to Cartesian:      0.000 s ( 0.013 %)
Storing new data                :      0.008 s ( 6.600 %)
Checking convergence            :      0.000 s ( 0.028 %)
Final printing                  :      0.046 s (37.892 %)
Total time                      :      0.122 s

Time for energy+gradient        :     13.996 s
Time for complete geometry iter :     15.217 s

         *************************************************************
         *                GEOMETRY OPTIMIZATION CYCLE   3            *
         *************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  O      0.001700    0.001609    0.002575
  H      0.139736    0.953821    0.070076
  H      0.743260   -0.300482   -0.535151

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 O     8.0000    0    15.999    0.003213    0.003041    0.004866
   1 H     1.0000    0     1.008    0.264062    1.802460    0.132425
   2 H     1.0000    0     1.008    1.404559   -0.567830   -1.011289

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 O      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     0.964529139951     0.00000000     0.00000000
 H      1   2   0     0.964530837343   103.77964464     0.00000000

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 O      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.822695922695     0.00000000     0.00000000
 H      1   2   0     1.822699130299   103.77964464     0.00000000

------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - 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                                   ... 2.500e-11
   Tcut                                     ... 2.500e-12
   Tpresel                                  ... 2.500e-12 
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         ... NOT available
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        ...   2.5e-12
Total number of shell pairs                 ...        78
Shell pairs after pre-screening             ...        78
Total number of primitive shell pairs       ...       272
Primitive shell pairs kept                  ...       265
          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           =      3.23
 MB left             =   4092.77
 MB needed           =      0.01
 Data fit in memory  = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.2 sec)
Calculating Nuclear repulsion               ... done (  0.1 sec) ENN=      9.126837970766 Eh

Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.792e-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      ...    0.111 sec
Total time needed                          ...    0.138 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-11
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                  ...    12754
Total number of batches                      ...      200
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4251

--------------------
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-11
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-11
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                  ...     3521
Total number of batches                      ...       29
Average number of points per batch           ...      121
Average number of grid points per atom       ...     1174
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-11
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                  ...     7781
Total number of batches                      ...       62
Average number of points per batch           ...      125
Average number of grid points per atom       ...     2594
UseSFitting                                  ... on
Grids setup in   0.8 sec
Initializing property integral containers    ... done (  0.2 sec)

SHARK setup successfully completed in   1.8 seconds

Maximum memory used throughout the entire STARTUP-calculation: 8.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
             **** ENERGY FILE WAS UPDATED (run.en.tmp) ****
Finished Guess after   0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 5.5 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration    Energy (Eh)           Delta-E    RMSDP     MaxDP     DIISErr   Damp  Time(sec)
-------------------------------------------------------------------------------------------
               ***  Starting incremental Fock matrix formation  ***
    1    -76.3211897733148135     0.00e+00  2.73e-04  1.85e-03  3.91e-03  0.700   1.2
                              *** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration    Energy (Eh)           Delta-E    RMSDP     MaxDP     MaxGrad    Time(sec)
--------------------------------------------------------------------------------------
    2    -76.3212054154674604    -1.56e-05  7.89e-04  5.36e-03  2.87e-03     1.3
               *** Restarting incremental Fock matrix formation ***
    3    -76.3212449966141975    -3.96e-05  9.04e-05  5.74e-04  2.93e-04     1.1
    4    -76.3212453143936358    -3.18e-07  5.01e-05  3.85e-04  2.17e-04     1.2
    5    -76.3212454259629993    -1.12e-07  2.34e-05  1.69e-04  6.17e-05     1.2
    6    -76.3212454540010725    -2.80e-08  1.72e-06  8.46e-06  7.50e-06     1.2
    7    -76.3212454543156298    -3.15e-10  2.31e-07  1.36e-06  1.88e-06     1.1
                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER   7 CYCLES          *
               *****************************************************

Recomputing exchange energy using gridx3       ... done (    0.078 sec)
Old exchange energy                            :     -1.790428303 Eh
New exchange energy                            :     -1.790434460 Eh
Exchange energy change after final integration :     -0.000006158 Eh
Total energy after final integration           :    -76.321251612 Eh
             **** ENERGY FILE WAS UPDATED (run.en.tmp) ****

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

Total Energy       :        -76.32125161185014 Eh           -2076.80684 eV

Components:
Nuclear Repulsion  :          9.12683797076568 Eh             248.35389 eV
Electronic Energy  :        -85.44808342503597 Eh           -2325.16056 eV
One Electron Energy:       -122.99656766174901 Eh           -3346.90676 eV
Two Electron Energy:         37.54848423671303 Eh            1021.74620 eV

Virial components:
Potential Energy   :       -152.15946698764077 Eh           -4140.46959 eV
Kinetic Energy     :         75.83821537579061 Eh            2063.66275 eV
Virial Ratio       :          2.00636929856097

DFT components:
N(Alpha)           :        4.999999273192 electrons
N(Beta)            :        4.999999273192 electrons
N(Total)           :        9.999998546384 electrons
E(X)               :       -7.123729426864 Eh       
E(C)               :       -0.402287640317 Eh       
E(XC)              :       -7.526017067181 Eh       

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

  Last Energy change         ...    3.1456e-10  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.3634e-06  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    2.3083e-07  Tolerance :   5.0000e-09
  Last DIIS Error            ...    2.8702e-03  Tolerance :   5.0000e-07
  Last Orbital Gradient      ...    1.8752e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    9.2913e-07  Tolerance :   1.0000e-05


Total SCF time: 0 days 0 hours 0 min 10 sec 
Finished LeanSCF after  10.9 sec

Maximum memory used throughout the entire LEANSCF-calculation: 5.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY       -76.321251611850
-------------------------   --------------------

------------------------------------------------------------------------------
                         ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------

Nuc. rep. gradient        (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient  (SHARK) ... done (  0.0 sec)
Split-RIJ-J gradient      (SHARK) ... done (  0.1 sec)
done (  0.3 sec)
XC gradient                       ... done (  0.1 sec)

------------------
CARTESIAN GRADIENT
------------------

   1   O   :    0.002890801    0.002130186   -0.001528730
   2   H   :   -0.001040657   -0.001904627    0.000359591
   3   H   :   -0.001850144   -0.000225559    0.001169139

Difference to translation invariance:
           :   -0.0000000000   -0.0000000000    0.0000000000

Difference to rotation invariance:
           :   -0.0000066223    0.0000151198    0.0000034784

Norm of the Cartesian gradient     ...    0.0049912029
RMS gradient                       ...    0.0016637343
MAX gradient                       ...    0.0028908006

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

Total SCF gradient time     ....        0.373 sec

Densities                   ....       0.000 sec  (  0.0%)
One electron gradient       ....       0.003 sec  (  0.7%)
RI-J Coulomb gradient       ....       0.057 sec  ( 15.3%)
COSX gradient               ....       0.252 sec  ( 67.5%)
XC gradient                 ....       0.061 sec  ( 16.5%)

Maximum memory used throughout the entire SCFGRAD-calculation: 6.3 MB
------------------------------------------------------------------------------
                         ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------

Reading the OPT-File                    .... done
Getting information on internals        .... done
Copying old internal coords+grads       .... done
Making the new internal coordinates     .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix                .... done
Calculating the G,G- and P matrices     .... done
Transforming gradient to internals      .... done
Projecting the internal gradient        .... done
Number of atoms                         ....   3
Number of internal coordinates          ....   3
Current Energy                          ....   -76.321251612 Eh
Current gradient norm                   ....     0.004991203 Eh/bohr
Maximum allowed component of the step   ....  0.300
Current trust radius                    ....  0.450
Updating the Hessian (BFGS)             .... done
Forming the augmented Hessian           .... done
Diagonalizing the augmented Hessian     .... done
Last element of RFO vector              ....  0.999908810
Lowest eigenvalues of augmented Hessian:
 -0.000036449  0.152412042  0.490523995
Length of the computed step             ....  0.013505716
The final length of the internal step   ....  0.013505716
Converting the step to Cartesian space:
 Initial RMS(Int)=    0.0077975288
Transforming coordinates:
 Iter   0:  RMS(Cart)=    0.0035293617 RMS(Int)=    0.0077951154
done
Storing new coordinates                 .... done
The predicted energy change is          ....    -0.000018228
Previously predicted energy change      ....    -0.000107907
Actually observed energy change         ....    -0.000137993
Ratio of predicted to observed change   ....     1.278820225
New trust radius                        ....     0.450000000

                                .--------------------.
          ----------------------|Geometry convergence|-------------------------
          Item                value                   Tolerance       Converged
          ---------------------------------------------------------------------
          Energy change      -0.0001379932            0.0000050000      NO
          RMS gradient        0.0018948456            0.0001000000      NO
          MAX gradient        0.0020044016            0.0003000000      NO
          RMS step            0.0077975288            0.0020000000      NO
          MAX step            0.0122379423            0.0040000000      NO
          -------------------------------------------------------------------------
          ........................................................
          Max(Bonds)      0.0021      Max(Angles)    0.70
          Max(Dihed)        0.00      Max(Improp)    0.00
          ---------------------------------------------------------------------

The optimization has not yet converged - more geometry cycles are needed


    ---------------------------------------------------------------------------
                         Redundant Internal Coordinates
                            (Angstroem and degrees)

        Definition                    Value    dE/dq     Step     New-Value
    ----------------------------------------------------------------------------
     1. B(H   1,O   0)                0.9645 -0.002004  0.0021    0.9667   
     2. B(H   2,O   0)                0.9645 -0.002003  0.0021    0.9667   
     3. A(H   1,O   0,H   2)          103.78  0.001655   -0.70    103.08   
    ----------------------------------------------------------------------------

Geometry step timings:
Preparation and reading OPT file:      0.000 s ( 0.174 %)
Internal coordinates            :      0.000 s ( 0.025 %)
B/P matrices and projection     :      0.000 s ( 0.091 %)
Hessian update/contruction      :      0.068 s (68.499 %)
Making the step                 :      0.000 s ( 0.032 %)
Converting the step to Cartesian:      0.000 s ( 0.015 %)
Storing new data                :      0.015 s (15.228 %)
Checking convergence            :      0.000 s ( 0.068 %)
Final printing                  :      0.016 s (15.867 %)
Total time                      :      0.099 s

Time for energy+gradient        :     14.263 s
Time for complete geometry iter :     15.264 s

         *************************************************************
         *                GEOMETRY OPTIMIZATION CYCLE   4            *
         *************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  O     -0.001236   -0.000562    0.004144
  H      0.141992    0.953268    0.068501
  H      0.743940   -0.297759   -0.535145

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 O     8.0000    0    15.999   -0.002336   -0.001061    0.007832
   1 H     1.0000    0     1.008    0.268327    1.801415    0.129448
   2 H     1.0000    0     1.008    1.405843   -0.562682   -1.011278

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 O      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     0.966667621977     0.00000000     0.00000000
 H      1   2   0     0.966667708705   103.07846211     0.00000000

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 O      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.826737068066     0.00000000     0.00000000
 H      1   2   0     1.826737231958   103.07846211     0.00000000

------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - 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                                   ... 2.500e-11
   Tcut                                     ... 2.500e-12
   Tpresel                                  ... 2.500e-12 
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         ... NOT available
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        ...   2.5e-12
Total number of shell pairs                 ...        78
Shell pairs after pre-screening             ...        78
Total number of primitive shell pairs       ...       272
Primitive shell pairs kept                  ...       265
          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           =      3.23
 MB left             =   4092.77
 MB needed           =      0.01
 Data fit in memory  = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.1 sec)
Calculating Nuclear repulsion               ... done (  0.1 sec) ENN=      9.108339259734 Eh

Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.793e-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      ...    0.092 sec
Total time needed                          ...    0.107 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-11
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                  ...    12753
Total number of batches                      ...      200
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4251

--------------------
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-11
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                  ...     1665
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-11
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                  ...     3521
Total number of batches                      ...       29
Average number of points per batch           ...      121
Average number of grid points per atom       ...     1174
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-11
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                  ...     7781
Total number of batches                      ...       62
Average number of points per batch           ...      125
Average number of grid points per atom       ...     2594
UseSFitting                                  ... on
Grids setup in   0.6 sec
Initializing property integral containers    ... done (  0.1 sec)

SHARK setup successfully completed in   1.5 seconds

Maximum memory used throughout the entire STARTUP-calculation: 8.8 MB
Occupation numbers will be reassigned to an Aufbau configuration
             **** ENERGY FILE WAS UPDATED (run.en.tmp) ****
Finished Guess after   0.7 sec
Maximum memory used throughout the entire GUESS-calculation: 5.5 MB
----------------------------------------D-I-I-S--------------------------------------------
Iteration    Energy (Eh)           Delta-E    RMSDP     MaxDP     DIISErr   Damp  Time(sec)
-------------------------------------------------------------------------------------------
               ***  Starting incremental Fock matrix formation  ***
                              *** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration    Energy (Eh)           Delta-E    RMSDP     MaxDP     MaxGrad    Time(sec)
--------------------------------------------------------------------------------------
    1    -76.3212526788721846     0.00e+00  3.91e-04  2.68e-03  1.99e-04     1.3
               *** Restarting incremental Fock matrix formation ***
    2    -76.3212631292722108    -1.05e-05  1.26e-04  8.43e-04  4.07e-04     1.3
    3    -76.3212636590267266    -5.30e-07  6.95e-05  5.35e-04  3.30e-04     1.0
    4    -76.3212639458738522    -2.87e-07  3.01e-05  2.17e-04  7.31e-05     1.1
    5    -76.3212639860305444    -4.02e-08  2.75e-06  1.50e-05  7.71e-06     1.0
    6    -76.3212639864728999    -4.42e-10  2.26e-07  1.04e-06  1.76e-06     1.6
                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER   6 CYCLES          *
               *****************************************************

Recomputing exchange energy using gridx3       ... done (    0.109 sec)
Old exchange energy                            :     -1.789969258 Eh
New exchange energy                            :     -1.789975807 Eh
Exchange energy change after final integration :     -0.000006550 Eh
Total energy after final integration           :    -76.321270536 Eh
             **** ENERGY FILE WAS UPDATED (run.en.tmp) ****

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

Total Energy       :        -76.32127053600891 Eh           -2076.80735 eV

Components:
Nuclear Repulsion  :          9.10833925973419 Eh             247.85051 eV
Electronic Energy  :        -85.42960324617253 Eh           -2324.65769 eV
One Electron Energy:       -122.96133907770113 Eh           -3345.94814 eV
Two Electron Energy:         37.53173583152859 Eh            1021.29045 eV

Virial components:
Potential Energy   :       -152.15474458575230 Eh           -4140.34109 eV
Kinetic Energy     :         75.83347404974339 Eh            2063.53374 eV
Virial Ratio       :          2.00643246920147

DFT components:
N(Alpha)           :        4.999999262022 electrons
N(Beta)            :        4.999999262022 electrons
N(Total)           :        9.999998524044 electrons
E(X)               :       -7.122235740538 Eh       
E(C)               :       -0.402205199636 Eh       
E(XC)              :       -7.524440940174 Eh       

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

  Last Energy change         ...    4.4236e-10  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.0428e-06  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    2.2630e-07  Tolerance :   5.0000e-09
  Last DIIS Error            ...    1.5042e-03  Tolerance :   5.0000e-07
  Last Orbital Gradient      ...    1.7579e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    8.2330e-07  Tolerance :   1.0000e-05


Total SCF time: 0 days 0 hours 0 min 9 sec 
Finished LeanSCF after   9.8 sec

Maximum memory used throughout the entire LEANSCF-calculation: 5.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY       -76.321270536009
-------------------------   --------------------

------------------------------------------------------------------------------
                         ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------

Nuc. rep. gradient        (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient  (SHARK) ... done (  0.0 sec)
Split-RIJ-J gradient      (SHARK) ... done (  0.1 sec)
done (  0.2 sec)
XC gradient                       ... done (  0.1 sec)

------------------
CARTESIAN GRADIENT
------------------

   1   O   :    0.000199577    0.000141169   -0.000092089
   2   H   :   -0.000010250   -0.000254053   -0.000042561
   3   H   :   -0.000189327    0.000112884    0.000134650

Difference to translation invariance:
           :   -0.0000000000   -0.0000000000    0.0000000000

Difference to rotation invariance:
           :   -0.0000063988    0.0000136063    0.0000023439

Norm of the Cartesian gradient     ...    0.0004487955
RMS gradient                       ...    0.0001495985
MAX gradient                       ...    0.0002540529

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

Total SCF gradient time     ....        0.371 sec

Densities                   ....       0.000 sec  (  0.0%)
One electron gradient       ....       0.003 sec  (  0.7%)
RI-J Coulomb gradient       ....       0.057 sec  ( 15.4%)
COSX gradient               ....       0.249 sec  ( 67.2%)
XC gradient                 ....       0.062 sec  ( 16.7%)

Maximum memory used throughout the entire SCFGRAD-calculation: 6.3 MB
------------------------------------------------------------------------------
                         ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------

Reading the OPT-File                    .... done
Getting information on internals        .... done
Copying old internal coords+grads       .... done
Making the new internal coordinates     .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix                .... done
Calculating the G,G- and P matrices     .... done
Transforming gradient to internals      .... done
Projecting the internal gradient        .... done
Number of atoms                         ....   3
Number of internal coordinates          ....   3
Current Energy                          ....   -76.321270536 Eh
Current gradient norm                   ....     0.000448795 Eh/bohr
Maximum allowed component of the step   ....  0.300
Current trust radius                    ....  0.450
Updating the Hessian (BFGS)             .... done
Forming the augmented Hessian           .... done
Diagonalizing the augmented Hessian     .... done
Last element of RFO vector              ....  0.999999780
Lowest eigenvalues of augmented Hessian:
 -0.000000242  0.158731850  0.490523995
Length of the computed step             ....  0.000662980
The final length of the internal step   ....  0.000662980
Converting the step to Cartesian space:
 Initial RMS(Int)=    0.0003827716
Transforming coordinates:
 Iter   0:  RMS(Cart)=    0.0002196134 RMS(Int)=    0.0003827703
done
Storing new coordinates                 .... done
The predicted energy change is          ....    -0.000000121
Previously predicted energy change      ....    -0.000018228
Actually observed energy change         ....    -0.000018924
Ratio of predicted to observed change   ....     1.038195883
New trust radius                        ....     0.675000000

                                .--------------------.
          ----------------------|Geometry convergence|-------------------------
          Item                value                   Tolerance       Converged
          ---------------------------------------------------------------------
          Energy change      -0.0000189242            0.0000050000      NO
          RMS gradient        0.0002120139            0.0001000000      NO
          MAX gradient        0.0002554397            0.0003000000      YES
          RMS step            0.0003827716            0.0020000000      YES
          MAX step            0.0004499851            0.0040000000      YES
          -------------------------------------------------------------------------
          ........................................................
          Max(Bonds)      0.0002      Max(Angles)    0.01
          Max(Dihed)        0.00      Max(Improp)    0.00
          ---------------------------------------------------------------------

       The step convergence is overachieved with 
       reasonable convergence on the gradient
       Convergence will therefore be signaled now


                    ***********************HURRAY********************
                    ***        THE OPTIMIZATION HAS CONVERGED     ***
                    *************************************************


    ---------------------------------------------------------------------------
                         Redundant Internal Coordinates

                          --- Optimized Parameters ---  
                            (Angstroem and degrees)

        Definition                    OldVal   dE/dq     Step     FinalVal
    ----------------------------------------------------------------------------
     1. B(H   1,O   0)                0.9667 -0.000255  0.0002    0.9669   
     2. B(H   2,O   0)                0.9667 -0.000255  0.0002    0.9669   
     3. A(H   1,O   0,H   2)          103.08 -0.000066    0.01    103.09   
    ----------------------------------------------------------------------------

Geometry step timings:
Preparation and reading OPT file:      0.000 s ( 0.136 %)
Internal coordinates            :      0.000 s ( 0.013 %)
B/P matrices and projection     :      0.000 s ( 0.057 %)
Hessian update/contruction      :      0.045 s (42.792 %)
Making the step                 :      0.000 s ( 0.040 %)
Converting the step to Cartesian:      0.000 s ( 0.016 %)
Storing new data                :      0.016 s (15.358 %)
Checking convergence            :      0.000 s ( 0.038 %)
Final printing                  :      0.044 s (41.549 %)
Total time                      :      0.105 s
                 *******************************************************
                 *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
                 ***               (AFTER    4 CYCLES)               ***
                 *******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  O     -0.001274   -0.000590    0.004165
  H      0.141915    0.953482    0.068587
  H      0.744055   -0.297945   -0.535252

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 O     8.0000    0    15.999   -0.002408   -0.001115    0.007870
   1 H     1.0000    0     1.008    0.268181    1.801820    0.129611
   2 H     1.0000    0     1.008    1.406061   -0.563034   -1.011480

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 O      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     0.966905743851     0.00000000     0.00000000
 H      1   2   0     0.966905757004   103.08913422     0.00000000

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 O      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.827187053194     0.00000000     0.00000000
 H      1   2   0     1.827187078050   103.08913422     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
------------------------------------------------------------------------------
                             ORCA STARTUP CALCULATIONS
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
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                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - 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                                   ... 2.500e-11
   Tcut                                     ... 2.500e-12
   Tpresel                                  ... 2.500e-12 
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         ... NOT available
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        ...   2.5e-12
Total number of shell pairs                 ...        78
Shell pairs after pre-screening             ...        78
Total number of primitive shell pairs       ...       272
Primitive shell pairs kept                  ...       265
          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           =      3.23
 MB left             =   4092.77
 MB needed           =      0.01
 Data fit in memory  = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.2 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=      9.106070627933 Eh

Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.795e-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      ...    0.131 sec
Total time needed                          ...    0.207 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-11
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                  ...    12753
Total number of batches                      ...      200
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4251

--------------------
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-11
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                  ...     1665
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-11
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                  ...     3521
Total number of batches                      ...       29
Average number of points per batch           ...      121
Average number of grid points per atom       ...     1174
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-11
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                  ...     7782
Total number of batches                      ...       62
Average number of points per batch           ...      125
Average number of grid points per atom       ...     2594
UseSFitting                                  ... on
Grids setup in   0.7 sec
Initializing property integral containers    ... done (  0.1 sec)

SHARK setup successfully completed in   1.6 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        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   NL short-range parameter             ....  4.800000
 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            ....      9.1060706279 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           ....     1
   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)   ....   1.000e-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          ....  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

---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: run.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
MOs were reorthogonalized (Cholesky)
                      ------------------
                      INITIAL GUESS DONE (   0.2 sec)
                      ------------------
             **** ENERGY FILE WAS UPDATED (run.en.tmp) ****
Finished Guess after   0.8 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  ***
                              *** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration    Energy (Eh)           Delta-E    RMSDP     MaxDP     MaxGrad    Time(sec)
--------------------------------------------------------------------------------------
    1    -76.3212640328580818     0.00e+00  2.11e-05  1.16e-04  1.17e-05     1.2
               *** Restarting incremental Fock matrix formation ***
    2    -76.3212640598310514    -2.70e-08  7.51e-06  5.98e-05  2.76e-05     1.1
    3    -76.3212640599803080    -1.49e-10  4.17e-06  2.78e-05  2.96e-05     1.1
                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER   3 CYCLES          *
               *****************************************************

Recomputing exchange energy using gridx3       ... done (    0.084 sec)
Old exchange energy                            :     -1.789924291 Eh
New exchange energy                            :     -1.789935602 Eh
Exchange energy change after final integration :     -0.000011311 Eh
Total energy after final integration           :    -76.321275374 Eh
             **** ENERGY FILE WAS UPDATED (run.en.tmp) ****

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

Total Energy       :        -76.32127537370698 Eh           -2076.80749 eV

Components:
Nuclear Repulsion  :          9.10607062793275 Eh             247.78878 eV
Electronic Energy  :        -85.42733469025188 Eh           -2324.59596 eV
One Electron Energy:       -122.95733636332704 Eh           -3345.83922 eV
Two Electron Energy:         37.53000167307517 Eh            1021.24326 eV

Virial components:
Potential Energy   :       -152.15398814949879 Eh           -4140.32051 eV
Kinetic Energy     :         75.83271277579180 Eh            2063.51302 eV
Virial Ratio       :          2.00644263643000

DFT components:
N(Alpha)           :        4.999999265749 electrons
N(Beta)            :        4.999999265749 electrons
N(Total)           :        9.999998531497 electrons
E(X)               :       -7.122068023401 Eh       
E(C)               :       -0.402196382780 Eh       
E(XC)              :       -7.524264406181 Eh       

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

  Last Energy change         ...    1.4926e-10  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.7785e-05  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    4.1688e-06  Tolerance :   5.0000e-09
  Last DIIS Error            ...    8.7313e-05  Tolerance :   5.0000e-07
  Last Orbital Gradient      ...    2.9607e-05  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.5019e-05  Tolerance :   1.0000e-05


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

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.116173      -520.1775 
   1   2.0000      -0.976153       -26.5625 
   2   2.0000      -0.508043       -13.8246 
   3   2.0000      -0.364384        -9.9154 
   4   2.0000      -0.288122        -7.8402 
   5   0.0000       0.047719         1.2985 
   6   0.0000       0.126638         3.4460 
   7   0.0000       0.558346        15.1934 
   8   0.0000       0.623841        16.9756 
   9   0.0000       0.920659        25.0524 
  10   0.0000       0.923617        25.1329 
  11   0.0000       1.010159        27.4878 
  12   0.0000       1.098337        29.8873 
  13   0.0000       1.351319        36.7713 
  14   0.0000       1.398946        38.0673 
  15   0.0000       1.545668        42.0598 
*Only the first 10 virtual orbitals were printed.

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 O :   -0.293724
   1 H :    0.146860
   2 H :    0.146864
Sum of atomic charges:   -0.0000000

--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
  0 O s       :     3.686920  s :     3.686920
      pz      :     1.756883  p :     4.595885
      px      :     1.575523
      py      :     1.263479
      dz2     :     0.001481  d :     0.010920
      dxz     :     0.003075
      dyz     :     0.000385
      dx2y2   :     0.004381
      dxy     :     0.001597

  1 H s       :     0.782707  s :     0.782707
      pz      :     0.018805  p :     0.070432
      px      :     0.017368
      py      :     0.034259

  2 H s       :     0.782704  s :     0.782704
      pz      :     0.024221  p :     0.070432
      px      :     0.027474
      py      :     0.018736



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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 O :   -0.150116
   1 H :    0.075058
   2 H :    0.075058

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 O s       :     3.439939  s :     3.439939
      pz      :     1.736360  p :     4.690035
      px      :     1.610393
      py      :     1.343281
      dz2     :     0.002449  d :     0.020143
      dxz     :     0.005785
      dyz     :     0.000460
      dx2y2   :     0.008959
      dxy     :     0.002489

  1 H s       :     0.750033  s :     0.750033
      pz      :     0.046845  p :     0.174909
      px      :     0.042073
      py      :     0.085991

  2 H s       :     0.750034  s :     0.750034
      pz      :     0.064872  p :     0.174908
      px      :     0.075706
      py      :     0.034331



                      *****************************
                      * 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      8.2937     8.0000    -0.2937     2.0163     2.0163    -0.0000
  1 H      0.8531     1.0000     0.1469     1.0135     1.0135    -0.0000
  2 H      0.8531     1.0000     0.1469     1.0135     1.0135    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-O ,  1-H ) :   1.0081 B(  0-O ,  2-H ) :   1.0081 

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

Total SCF time: 0 days 0 hours 0 min 5 sec 

Total time                  ....       5.580 sec
Sum of individual times     ....       4.205 sec  ( 75.4%)

SCF preparation             ....       0.846 sec  ( 15.2%)
Fock matrix formation       ....       2.397 sec  ( 43.0%)
  Startup                   ....       0.160 sec  (  6.7% of F)
  Split-RI-J                ....       0.161 sec  (  6.7% of F)
  Chain of spheres X        ....       0.548 sec  ( 22.9% of F)
  XC integration            ....       0.882 sec  ( 36.8% of F)
    XC Preparation          ....       0.000 sec  (  0.0% of XC)
    Basis function eval.    ....       0.026 sec  (  3.0% of XC)
    Density eval.           ....       0.009 sec  (  1.1% of XC)
    XC-Functional eval.     ....       0.018 sec  (  2.0% of XC)
    XC-Potential eval.      ....       0.006 sec  (  0.7% of XC)
Diagonalization             ....       0.000 sec  (  0.0%)
Density matrix formation    ....       0.146 sec  (  2.6%)
Total Energy calculation    ....       0.028 sec  (  0.5%)
Population analysis         ....       0.101 sec  (  1.8%)
Orbital Transformation      ....       0.067 sec  (  1.2%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       0.132 sec  (  2.4%)
SOSCF solution              ....       0.489 sec  (  8.8%)
Finished LeanSCF after   6.0 sec

Maximum memory used throughout the entire LEANSCF-calculation: 5.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY       -76.321275373707
-------------------------   --------------------

                                *** OPTIMIZATION RUN DONE ***


------------------------------------------------------------------------------
                              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             ...     0.091541     0.068324    -0.042354

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                             ...  NO
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             :   -76.3212753737069818 Eh
Basis              : AO
                                X                 Y                 Z
Electronic contribution:     -0.157091479      -0.116139001       0.084008127
Nuclear contribution   :      0.739568288       0.546625483      -0.395366639
                        -----------------------------------------
Total Dipole Moment    :      0.582476810       0.430486482      -0.311358512
                        -----------------------------------------
Magnitude (a.u.)       :      0.788379330
Magnitude (Debye)      :      2.003901004



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:            26.039345            14.585186             9.348753 
Rotational constants in MHz :        780639.931188        437252.885202        280268.556988 

Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.000014     0.788379     0.000028 
x,y,z [Debye]:    -0.000035     2.003901     0.000070 

 

Dipole moment calculation done in   0.1 sec 

Maximum memory used throughout the entire PROP-calculation: 3.5 MB

--------------------------------
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.; 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
  3. 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
  4. Neese, F.
     The SHARK Integral Generation and Digestion System
     J. Comp. Chem. 2022 44(3), 381
     doi.org/10.1002/jcc.26942

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          ...       69.545 sec (=   1.159 min)
Startup calculation              ...        9.569 sec (=   0.159 min)  13.8 %
SCF iterations                   ...       56.924 sec (=   0.949 min)  81.9 %
Property calculations            ...        0.220 sec (=   0.004 min)   0.3 %
SCF Gradient evaluation          ...        2.179 sec (=   0.036 min)   3.1 %
Geometry relaxation              ...        0.652 sec (=   0.011 min)   0.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 17 seconds 391 msec
