
    -----------------------------------------------------------------------
          Psi4: An Open-Source Ab Initio Electronic Structure Package
                               Psi4 1.11 release

                         Git: Rev {} zzzzzzz 


    D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
    M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
    A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
    R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
    J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
    B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
    K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
    F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
    J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

                            Additional Code Authors
    E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
    J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
    P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
    M. F. Herbst, D. L. Poole, T. Győri, E. C. Mitchell, J. P. Pederson,
    and A. M. Wallace

             Previous Authors, Complete List of Code Contributors,
                       and Citations for Specific Modules
    https://github.com/psi4/psi4/blob/master/codemeta.json
    https://github.com/psi4/psi4/graphs/contributors
    https://psicode.org/psi4manual/master/introduction.html#citing-psifour

    -----------------------------------------------------------------------


    Psi4 started on: Thursday, 15 October 2026 02:50PM

    Process ID: 1728579
    Host:       localhost
    PSIDATADIR: /home/user/micromamba/envs/psi4/share/psi4
    Memory:     500.0 MiB
    Threads:    1
    Addons:     a̶d̶c̶c̶, a̶m̶b̶i̶t̶, b̶s̶e̶, c̶c̶t̶3̶, c̶f̶o̶u̶r̶, c̶h̶e̶m̶p̶s̶2̶, c̶p̶p̶e̶, d̶d̶x̶,
                d̶f̶t̶d̶3̶, d̶f̶t̶d̶4̶, dkh, ecpint, einsums, f̶o̶r̶t̶e̶, gauxc, g̶c̶p̶,
                g̶d̶m̶a̶, g̶e̶o̶m̶e̶t̶r̶i̶c̶, g̶p̶u̶_̶d̶f̶c̶c̶, i̶n̶t̶e̶g̶r̶a̶t̶o̶r̶x̶x̶,
                i̶p̶i̶, l̶i̶b̶e̶f̶p̶, m̶d̶i̶, m̶p̶2̶d̶, m̶r̶c̶c̶, ooo,
                o̶p̶e̶n̶f̶e̶r̶m̶i̶o̶n̶p̶s̶i̶4̶, pcmsolver, p̶s̶i̶4̶f̶o̶c̶k̶c̶i̶, p̶s̶i̶x̶a̶s̶,
                p̶y̶e̶i̶n̶s̶u̶m̶s̶, r̶e̶s̶p̶, s̶i̶m̶i̶n̶t̶, s̶n̶s̶m̶p̶2̶,
                v̶2̶r̶d̶m̶_̶c̶a̶s̶s̶c̶f̶

Scratch directory: ./
gradient() will perform analytic gradient computation.
   => Libint2 <=

    Primary   basis highest AM E, G, H:  7, 6, 4
    Auxiliary basis highest AM E, G, H:  7, 7, 6
    Onebody   basis highest AM E, G, H:  -, -, -
    Solid Harmonics ordering:            Gaussian

*** tstart() called on localhost
*** at Thu Oct 15 14:50:10 2026

   => Loading Basis Set <=

    Name: STO-3G
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry O          line    81 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 
    atoms 2-3 entry H          line    19 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 


         ---------------------------------------------------------
                                   SCF
               by Justin Turney, Rob Parrish, Andy Simmonett
                          and Daniel G. A. Smith
                              RHF Reference
                        1 Threads,    500 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Bohr), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         O            0.000000000000     0.000000000000     0.000000000000    15.994914619570
         H            0.524000000000     1.687000000000     0.480000000000     1.007825032230
         H            1.146000000000    -0.450000000000    -1.354000000000     1.007825032230

  Running in c1 symmetry.

  Rotational constants: A =     23.50302  B =     14.36354  C =      8.91516 [cm^-1]
  Rotational constants: A = 704602.96235  B = 430608.02617  C = 267269.86782 [MHz]
  Nuclear repulsion =    9.088429630063590

  Charge       = 0
  Multiplicity = 1
  Electrons    = 10
  Nalpha       = 5
  Nbeta        = 5

  ==> Algorithm <==

  SCF Algorithm Type is PK.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 1.00e-12

  ==> Primary Basis <==

  Basis Set: STO-3G
    Blend: STO-3G
    Number of shells: 5
    Number of basis functions: 7
    Number of Cartesian functions: 7
    Spherical Harmonics?: true
    Max angular momentum: 1

  ==> Integral Setup <==

  Using in-core PK algorithm.
   Calculation information:
      Number of atoms:                   3
      Number of AO shells:               5
      Number of primitives:             15
      Number of atomic orbitals:         7
      Number of basis functions:         7

      Integral cutoff                 1.00e-12
      Number of threads:                 1

  Performing in-core PK
  Using 812 doubles for integral storage.
  We computed 120 shell quartets total.
  Whereas there are 120 unique shell quartets.

  ==> DiskJK: Disk-Based J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    Memory [MiB]:              375
    Schwarz Cutoff:          1E-12

    OpenMP threads:              1

  Minimum eigenvalue in the overlap matrix is 3.4963041545E-01.
  Reciprocal condition number of the overlap matrix is 1.8226372857E-01.
    Using symmetric orthogonalization.

  ==> Pre-Iterations <==

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).

   -------------------------
    Irrep   Nso     Nmo    
   -------------------------
     A          7       7 
   -------------------------
    Total       7       7
   -------------------------

  ==> Iterations <==

                        Total Energy        Delta E     RMS |[F,P]|

   @RHF iter SAD:   -74.19489806299137   -7.41949e+01   0.00000e+00 
   @RHF iter   1:   -74.91350707051895   -7.18609e-01   3.58584e-02 ADIIS/DIIS
   @RHF iter   2:   -74.96345376101216   -4.99467e-02   5.50028e-03 ADIIS/DIIS
   @RHF iter   3:   -74.96434348007217   -8.89719e-04   1.27226e-03 ADIIS/DIIS
   @RHF iter   4:   -74.96441285067793   -6.93706e-05   1.24124e-04 ADIIS/DIIS
   @RHF iter   5:   -74.96441400601212   -1.15533e-06   9.36088e-06 DIIS
   @RHF iter   6:   -74.96441401121291   -5.20079e-09   4.46421e-07 DIIS
   @RHF iter   7:   -74.96441401122431   -1.13971e-11   1.67796e-09 DIIS
  Energy and wave function converged.


  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -20.243879     2A     -1.263316     3A     -0.611076  
       4A     -0.452953     5A     -0.390944  

    Virtual:                                                              

       6A      0.595414     7A      0.727405  

    Final Occupation by Irrep:
              A 
    DOCC [     5 ]
    NA   [     5 ]
    NB   [     5 ]

  @RHF Final Energy:   -74.96441401122431

   => Energetics <=

    Nuclear Repulsion Energy =              9.0884296300635903
    One-Electron Energy =                -122.1813513505082085
    Two-Electron Energy =                  38.1285077092203224
    Total Energy =                        -74.9644140112243065

Computation Completed


Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix


 Multipole Moments:

 ------------------------------------------------------------------------------------
     Multipole            Electronic (a.u.)      Nuclear  (a.u.)        Total (a.u.)
 ------------------------------------------------------------------------------------

 L = 1.  Multiply by 2.5417464519 to convert [e a0] to [Debye]
 Dipole X            :         -1.1703624            1.6700000            0.4996376
 Dipole Y            :         -0.8670648            1.2370000            0.3699352
 Dipole Z            :          0.6124226           -0.8740000           -0.2615774
 Magnitude           :                                                    0.6744721

 ------------------------------------------------------------------------------------

*** tstop() called on localhost at Thu Oct 15 14:50:10 2026
Module time:
	user time   =       0.24 seconds =       0.00 minutes
	system time =       0.02 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.24 seconds =       0.00 minutes
	system time =       0.02 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes

*** tstart() called on localhost
*** at Thu Oct 15 14:50:10 2026


         ------------------------------------------------------------
                                   SCF GRAD                          
                          Rob Parrish, Justin Turney,                
                       Andy Simmonett, and Alex Sokolov              
         ------------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Bohr), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         O            0.000000000000     0.000000000000     0.000000000000    15.994914619570
         H            0.524000000000     1.687000000000     0.480000000000     1.007825032230
         H            1.146000000000    -0.450000000000    -1.354000000000     1.007825032230

  Nuclear repulsion =    9.088429630063590

  ==> Basis Set <==

  Basis Set: STO-3G
    Blend: STO-3G
    Number of shells: 5
    Number of basis functions: 7
    Number of Cartesian functions: 7
    Spherical Harmonics?: true
    Max angular momentum: 1

  ==> DirectJKGrad: Integral-Direct SCF Gradients <==

    Gradient:                    1
    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    Integrals threads:           1
    Schwarz Cutoff:          1E-12


  -Total Gradient:
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.032075111497     0.023483904382    -0.016946145963
       2       -0.013215589272    -0.021068551594     0.000366517277
       3       -0.018859522225    -0.002415352789     0.016579628686


*** tstop() called on localhost at Thu Oct 15 14:50:10 2026
Module time:
	user time   =       0.01 seconds =       0.00 minutes
	system time =       0.00 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.25 seconds =       0.00 minutes
	system time =       0.02 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes


Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]
OEProp: No title given, name of density matrix used for the following properties is 'SCF density'
  Mulliken Charges: (a.u.)
   Center  Symbol    Alpha    Beta     Spin     Total
       1     O     4.17746  4.17746  0.00000 -0.35491
       2     H     0.41130  0.41130  0.00000  0.17740
       3     H     0.41125  0.41125  0.00000  0.17751

   Total alpha =  5.00000, Total beta =  5.00000, Total charge = -0.00000


    Psi4 stopped on: Thursday, 15 October 2026 02:50PM
    Psi4 wall time for execution: 0:00:00.28

*** Psi4 exiting successfully. Buy a developer a beer!
