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   License is going to expire in 1071 days  on Friday Septempber 13rd, 2019
   This copy of MOLCAS is licensed to  Carmen Sousa
                                                                                                   
                                              ^^^^^            M O L C A S                         
                                             ^^^^^^^           version 7.8 patchlevel 047           
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                           Copyright, all rights, reserved:                                        
                         Permission is hereby granted to use                                       
                but not to reproduce or distribute any part of this                                
             program. The use is restricted to research purposes only.                             
                            Lund University Sweden, 2010.                                          
                                                                                                   
 For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide.  



   -------------------------------------------------------------------
  |                                                                   
  |   Project         = test045.input
  |   Submitted from  = /home/g4rosendo/molcas
  |   Scratch area    = /scratch/g4rosendo/test045.input.9827
  |   Save outputs to = /home/g4rosendo/molcas
  |   Molcas          = /aplic/molcas/7.8_intel_10.1_mkl_10.1/
  |                                                                   
  |   Scratch area is empty
  |                                                                   
  |      MOLCAS_ISDEV = PRODUCTION          
  |       MOLCAS_CPUS = 8                   
  |      MOLCAS_COLOR = NO                  
  |                                                                   
   -------------------------------------------------------------------
--- Start Module: auto at Fri Oct  7 14:37:54 2016 

++ ---------   Input file   ---------

 >>> DO WHILE <<<
  &SEWARD &END
    Title
    H2O geom optim, using the SVP
    Symmetry
    x z
    Basis set
    H.SVP.....
    H1            1.432371       1.141126       0.000000
    End of basis
    Basis set
    O.SVP
    O              0.000000      -0.060568       0.000000
    End of basis
    RIJ
  &SCF &End 
    Occupation
      3 1 1 0 
    KSDFT
    BLYP 
    ChoInput
    Algo
      3
    EndChoInput
  &Slapaf 
 >>> ENDDO <<<

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

--- Start Module: auto at Fri Oct  7 14:37:54 2016 
--- Start Module: seward at Fri Oct  7 14:37:55 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:37:55 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
                  RI decomposed two-electron repulsion integrals stored Cholesky style
                   - RIJ auxiliary basis
 
 Title:
                                 H2O geom optim, using the SVP                          
 
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 

                    --- Group Generators ---
                    Reflection in the yz-plane  
                    Reflection in the xy-plane  
 
 
                    Character Table for C2v
 
                             E   s(yz) s(xy) C2(y)
                    a1       1     1     1     1  y
                    b1       1    -1     1    -1  x, xy, Rz
                    b2       1     1    -1    -1  z, yz, Rx
                    a2       1    -1    -1     1  xz, Ry, I
 
                    Unitary symmetry adaptation
 
 
      Basis set label:H.DZP..... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       4       2        X                  
         p       1       1        X                  
      Basis set label:O.SVP..... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  8.000000 au
      Associated Actual Charge     8.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       7       3        X                  
         p       4       2        X                  
         d       1       1                 X         
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      H1               1.432371       1.141126       0.000000              0.757978       0.603858       0.000000
        2      H1              -1.432371       1.141126       0.000000             -0.757978       0.603858       0.000000
        3      O                0.000000      -0.060568       0.000000              0.000000      -0.032051       0.000000
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 H1            2 H1            3 O     
    1 H1       0.000000
    2 H1       2.864742        0.000000
    3 O        1.869694        1.869694        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 H1            2 H1            3 O     
    1 H1       0.000000
    2 H1       1.515956        0.000000
    3 O        0.989399        0.989399        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      2 H1       1 H1       3 O         40.00
                      1 H1       2 H1       3 O         40.00
                      1 H1       3 O        2 H1       100.01
 
 
            Nuclear Potential Energy              8.90662225 au
 
 
      Basis set specifications :
      Symmetry species         a1   b1   b2   a2 
      Basis functions           11    7    4    2
 
      RI vectors                23   14   10    6
 
 
--- Stop Module:  seward at Fri Oct  7 14:37:55 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:37:56 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:37:56 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 MO-based-Exchange Cholesky. MO-transformation in reduced sets
 
Input section
      Header of the integral files:
                           H2O geom optim, using the SVP                      
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:37:55 2016        
 
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   H1         0.75798   0.60386   0.00000
       2   O          0.00000  -0.03205   0.00000
       3   H1        -0.75798   0.60386   0.00000
      --------------------------------------------
      Nuclear repulsion energy =    8.906622
 
 
      Orbital specifications :
      Symmetry species               1   2   3   4
                                    a1  b1  b2  a2
      Frozen orbitals                0   0   0   0
      Occupied orbitals              3   1   1   0
      Secondary orbitals             8   6   3   2
      Deleted orbitals               0   0   0   0
      Total number of orbitals      11   7   4   2
      Number of basis functions     11   7   4   2
 
      Molecular charge                           0.000
 
 
      The same grid will be used for all iterations.
 
      SCF Algorithm: RI/DF
      D(i)-D(i-1) density differences are used
      Number of density matrices in core              400
      Maximum number of NDDO SCF iterations           400
      Maximum number of HF  SCF iterations            400
      Threshold for SCF energy change            0.10E-03
      Threshold for density matrix               0.10E-03
      Threshold for Fock matrix                  0.15E-03
      Threshold for linear dependence            0.10E-04
      Threshold at which DIIS is turned on       0.15E+00
      Threshold at which QNR/C2DIIS is turned on 0.15E+00
      Threshold for Norm(delta) (QNR/C2DIIS)     0.20E-04
      DIIS extrapolation of the SCF procedure
      All orbitals punched on: SCFORB
 
      Detected guessorb starting orbitals                                             
 
 
Convergence information
                                   BLYP       iterations: Energy and convergence statistics
 
Iter     Tot. BLYP      One-electron     Two-electron   Energy   Max Dij or  Max Fij    DNorm      TNorm     AccCon    Time
           Energy          Energy          Energy       Change   Delta Norm     
                                      in Sec.
   1    -76.19069954   -131.77174907     46.67442728  0.00E+00   0.30E+00*  0.15E+00*   0.36E+01   0.41E+02   NoneDa    0.
   2    -76.30284100   -131.19122636     45.98176311 -0.11E+00*  0.18E+00*  0.80E-01*   0.14E+01   0.71E+00   Damp      0.
   3    -76.29296149   -133.36766706     48.16808331  0.99E-02*  0.49E-01*  0.40E-01*   0.70E+00   0.96E+00   Damp      0.
   4    -76.33549425   -131.87163212     46.62951562 -0.43E-01*  0.32E-01*  0.40E-01*   0.19E+00   0.18E+00   QNRc2D    0.
   5    -76.33717363   -131.84104165     46.59724577 -0.17E-02*  0.74E-02*  0.93E-02*   0.84E-01   0.57E-01   QNRc2D    0.
   6    -76.33720819   -131.88855518     46.64472474 -0.35E-04   0.12E-02*  0.29E-02*   0.12E-01   0.20E-01   QNRc2D    0.
   7    -76.33721113   -131.88662112     46.64278774 -0.29E-05   0.18E-03*  0.16E-03*   0.55E-02   0.15E-02   QNRc2D    0.
   8    -76.33721121   -131.88678411     46.64295065 -0.82E-07   0.16E-04   0.42E-04    0.76E-03   0.23E-03   QNRc2D    0.
 
       Convergence after  8 Macro Iterations and  2 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total KS-DFT energy                             -76.3372112118
      One-electron energy                            -131.8867841115
      Two-electron energy                              46.6429506515
      Nuclear repulsion energy                          8.9066222482
      Kinetic energy (interpolated)                    75.7944738388
      Virial theorem                                    1.0071606457
      Total spin, S(S+1)                                0.0000000000
      Total spin, S                                     0.0000000000
      Max non-diagonal density matrix element           0.0000000000
      Max non-diagonal Fock matrix element              0.0000422900
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: RKS-DFT orbitals                                                                
 

      Molecular orbitals for symmetry species 1: a1 
 
          Orbital        1         2         3         4
          Energy      -18.7683   -0.8747   -0.3075    0.0154
          Occ. No.      2.0000    2.0000    2.0000    0.0000
 
        1 H1    1s     -0.0029    0.2872    0.2959   -0.1834
        2 H1    *s      0.0034    0.0239    0.1094   -1.1161
        3 H1    *px     0.0034   -0.0428   -0.0343   -0.0089
        4 H1    *py     0.0029   -0.0218    0.0185   -0.0017
        5 O     1s     -0.9886    0.2756   -0.1181    0.1038
        6 O     2s      0.0401    0.5554   -0.2298    0.1803
        7 O     *s     -0.0149    0.2569   -0.3888    0.8985
        8 O     2py     0.0031    0.1325    0.5374    0.2798
        9 O     *py    -0.0003    0.0026    0.3258    0.3534
       10 O     *d0    -0.0012   -0.0064   -0.0088   -0.0069
       11 O     *d2+    0.0004   -0.0005   -0.0158   -0.0073

      Molecular orbitals for symmetry species 2: b1 
 
          Orbital        1         2         3
          Energy       -0.4379    0.0921    0.4904
          Occ. No.      2.0000    0.0000    0.0000
 
        1 H1    1s     -0.4575    0.2018   -1.3435
        2 H1    *s     -0.1749    1.7337    1.3276
        3 H1    *px     0.0163    0.0062   -0.0518
        4 H1    *py     0.0355    0.0132   -0.1320
        5 O     2px    -0.5072   -0.4036    0.2849
        6 O     *px    -0.2061   -0.5904    0.2982
        7 O     *d2-   -0.0216   -0.0046   -0.0961

      Molecular orbitals for symmetry species 3: b2 
 
          Orbital        1
          Energy       -0.2235
          Occ. No.      2.0000
 
        1 H1    *pz    -0.0428
        2 O     2pz    -0.6402
        3 O     *pz    -0.4893
        4 O     *d1-   -0.0197
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             H1      O     
      1s     0.6898  1.9887
      2s     0.0000  1.0871
      2px    0.0000  0.7917
      2pz    0.0000  1.1472
      2py    0.0000  0.9138
      *s     0.1059  0.6372
      *px    0.0265  0.3517
      *pz    0.0188  0.8140
      *py    0.0213  0.5336
      *d2+   0.0000  0.0005
      *d1+   0.0000  0.0000
      *d0    0.0000  0.0018
      *d1-   0.0000  0.0012
      *d2-   0.0000  0.0068
      Total  0.8624  8.2752
 
      N-E    0.1376 -0.2752
 
      Total electronic charge=   10.000000
 
      Total            charge=    0.000000
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    1.9726               Z=    0.0000           Total=    1.9726
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0391    0.0000
                    XX=   -4.5423              XY=    0.0000              XZ=    0.0000              YY=   -5.6892
                    YZ=    0.0000              ZZ=   -7.0472
      In traceless form (Debye*Ang)
                    XX=    1.8259              XY=    0.0000              XZ=    0.0000              YY=    0.1055
                    YZ=    0.0000              ZZ=   -1.9315
--- Stop Module:  scf at Fri Oct  7 14:37:57 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:37:57 2016 
--- Stop Module:  slapaf at Fri Oct  7 14:37:58 2016 /rc= _INVOKED_OTHER_MODULE_ ---
*** 
--- Start Module: alaska at Fri Oct  7 14:37:58 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module ALASKA with 2000 MB of memory
                                              at 14:37:58 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
                     Threshold for contributions to the gradient: .100E-06
 
 
                    ********************************************
                    * Symmetry Adapted Cartesian Displacements *
                    ********************************************
 
 
           Irreducible representation : a1 
           Basis function(s) of irrep: y                                                                               
 
 Basis Label        Type   Center Phase
   1   H1           x         1     1      2    -1
   2   H1           y         1     1      2     1
   3   O            y         3     1
 
           Irreducible representation : b1 
           Basis function(s) of irrep: x, xy, Rz                                                                       
 
 Basis Label        Type   Center Phase
   4   H1           x         1     1      2     1
   5   H1           y         1     1      2    -1
   6   O            x         3     1
 
           Irreducible representation : b2 
           Basis function(s) of irrep: z, yz, Rx                                                                       
 
 Basis Label        Type   Center Phase
   7   H1           z         1     1      2     1
   8   O            z         3     1
 
           Irreducible representation : a2 
           Basis function(s) of irrep: xz, Ry, I                                                                       
 
 Basis Label        Type   Center Phase
   9   H1           z         1     1      2    -1
 
                     No automatic utilization of translational and rotational invariance of the energy is employed.
 
 
 DFT contribution computed for a moving grid.
 
 
 Wavefunction type: KS-DFT  
 Functional type:   BLYP            
 
 A total of 526. entities were prescreened and 526. were kept.
 A total of 19565. entities were prescreened and 19456. were kept.
--- Stop Module:  alaska at Fri Oct  7 14:37:59 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:37:59 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SLAPAF with 2000 MB of memory
                                              at 14:38:00 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
 
      Slapaf input parameters:
          ------------------------
 
 
 
 Max iterations:                            2000
 Convergence test a la Schlegel.
 Convergence criterion on gradient/para.<=: 0.3E-03
 Convergence criterion on step/parameter<=: 0.3E-03
 Convergence criterion on energy change <=: 0.1E-05
 Max norm of step:     0.30E+00
 
 Line search is performed
 
 
 -Optimization for minimum.
  Optimization method: RS-RFO.
 
 -Initial Hessian guessed by Hessian Model Function (HMF).
  HMF augmented with weak interactions.
 
 -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno
  Max number of points in Hessian update:  5
 
 -Relaxation will be done in nonredundant internal coordinates, based on
  force constant weighted redundant internal coordinates.
 
 -The origin of the hyper sphere is defined implicitly.
 
 ******************************************
 * Statistics of the internal coordinates *
 ******************************************
 Translations and Rotations:         0
 Bonds                     :         1
 Angles                    :         1
 Torsions                  :         0
 Out-of-plane angles       :         0
 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1    -76.33721121  0.00000000 0.020267-0.013447 nrc001  -0.027661  nrc001      -76.33738760 RS-RFO  None    0  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.1177E-01  0.1200E-02     No    + 0.1433E-01  0.3000E-03     No    +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.1644E-01  0.1800E-02     No    + 0.1345E-01  0.4500E-03     No    +
 +-----+----------------------------------+----------------------------------+
 
 Convergence not reached yet!
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the new structure
********************************************************************************
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  H1               1.434632        1.132905        0.000000
  O                0.000000       -0.044126        0.000000
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  H1               0.759174        0.599507        0.000000
  O                0.000000       -0.023350        0.000000
 
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 H1            2 H1            3 O     
    1 H1       0.000000
    2 H1       2.869264        0.000000
    3 O        1.855686        1.855686        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 H1            2 H1            3 O     
    1 H1       0.000000
    2 H1       1.518349        0.000000
    3 O        0.981987        0.981987        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      2 H1       1 H1       3 O         39.37
                      1 H1       2 H1       3 O         39.37
                      1 H1       3 O        2 H1       101.27
 
                **************************************************
                * Radius of hypersphere / au*amu**(1/2)/amu(1/2) *
                **************************************************
                                     0.0158
 
--- Stop Module:  slapaf at Fri Oct  7 14:38:00 2016 /rc= _CONTINUE_LOOP_ ---
--- Stop Module:  auto at Fri Oct  7 14:38:00 2016 /rc= _CONTINUE_LOOP_ ---
--- Start Module: auto at Fri Oct  7 14:38:00 2016 
*** 
--- Start Module: seward at Fri Oct  7 14:38:01 2016 
      RI vectors                23   14   10    6
 
 
--- Stop Module:  seward at Fri Oct  7 14:38:01 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:38:01 2016 
 MO-based-Exchange Cholesky. MO-transformation in reduced sets
 
--- Stop Module:  scf at Fri Oct  7 14:38:02 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:38:03 2016 
--- Stop Module:  slapaf at Fri Oct  7 14:38:03 2016 /rc= _INVOKED_OTHER_MODULE_ ---
*** 
--- Start Module: alaska at Fri Oct  7 14:38:04 2016 
--- Stop Module:  alaska at Fri Oct  7 14:38:04 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:38:05 2016 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1    -76.33721121  0.00000000 0.020267-0.013447 nrc001  -0.027661  nrc001      -76.33738760 RS-RFO  None    0  
  2    -76.33745342 -0.00024221 0.007553-0.005011 nrc001  -0.017390  nrc001      -76.33749452 RS-RFO  BFGS    0  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.7539E-02  0.1200E-02     No    + 0.5341E-02  0.3000E-03     No    +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.1045E-01  0.1800E-02     No    + 0.5011E-02  0.4500E-03     No    +
 +-----+----------------------------------+----------------------------------+
 
 Convergence not reached yet!
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the new structure
********************************************************************************
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  H1               1.436450        1.127678        0.000000
  O                0.000000       -0.033673        0.000000
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  H1               0.760137        0.596742        0.000000
  O                0.000000       -0.017819        0.000000
 
--- Stop Module:  slapaf at Fri Oct  7 14:38:05 2016 /rc= _CONTINUE_LOOP_ ---
--- Stop Module:  auto at Fri Oct  7 14:38:05 2016 /rc= _CONTINUE_LOOP_ ---
--- Start Module: auto at Fri Oct  7 14:38:05 2016 
*** 
--- Start Module: seward at Fri Oct  7 14:38:06 2016 
      RI vectors                23   14   10    6
 
 
--- Stop Module:  seward at Fri Oct  7 14:38:06 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:38:07 2016 
 MO-based-Exchange Cholesky. MO-transformation in reduced sets
 
--- Stop Module:  scf at Fri Oct  7 14:38:08 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:38:09 2016 
--- Stop Module:  slapaf at Fri Oct  7 14:38:09 2016 /rc= _INVOKED_OTHER_MODULE_ ---
*** 
--- Start Module: alaska at Fri Oct  7 14:38:10 2016 
--- Stop Module:  alaska at Fri Oct  7 14:38:10 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:38:11 2016 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1    -76.33721121  0.00000000 0.020267-0.013447 nrc001  -0.027661  nrc001      -76.33738760 RS-RFO  None    0  
  2    -76.33745342 -0.00024221 0.007553-0.005011 nrc001  -0.017390  nrc001      -76.33749452 RS-RFO  BFGS    0  
  3    -76.33749263 -0.00003921 0.000426 0.000280 nrc001   0.000733  nrc001      -76.33749274 RS-RFO  BFGS    0  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.2875E-03  0.1200E-02     Yes   + 0.3015E-03  0.3000E-03     No    +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.3471E-03  0.1800E-02     Yes   + 0.2797E-03  0.4500E-03     Yes   +
 +-----+----------------------------------+----------------------------------+
 
 Convergence not reached yet!
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the new structure
********************************************************************************
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  H1               1.436633        1.127852        0.000000
  O                0.000000       -0.034020        0.000000
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  H1               0.760234        0.596834        0.000000
  O                0.000000       -0.018002        0.000000
 
--- Stop Module:  slapaf at Fri Oct  7 14:38:11 2016 /rc= _CONTINUE_LOOP_ ---
--- Stop Module:  auto at Fri Oct  7 14:38:11 2016 /rc= _CONTINUE_LOOP_ ---
--- Start Module: auto at Fri Oct  7 14:38:11 2016 
*** 
--- Start Module: seward at Fri Oct  7 14:38:12 2016 
      RI vectors                23   14   10    6
 
 
--- Stop Module:  seward at Fri Oct  7 14:38:12 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:38:13 2016 
 MO-based-Exchange Cholesky. MO-transformation in reduced sets
 
--- Stop Module:  scf at Fri Oct  7 14:38:13 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:38:14 2016 
--- Stop Module:  slapaf at Fri Oct  7 14:38:14 2016 /rc= _INVOKED_OTHER_MODULE_ ---
*** 
--- Start Module: alaska at Fri Oct  7 14:38:15 2016 
--- Stop Module:  alaska at Fri Oct  7 14:38:16 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:38:16 2016 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1    -76.33721121  0.00000000 0.020267-0.013447 nrc001  -0.027661  nrc001      -76.33738760 RS-RFO  None    0  
  2    -76.33745342 -0.00024221 0.007553-0.005011 nrc001  -0.017390  nrc001      -76.33749452 RS-RFO  BFGS    0  
  3    -76.33749263 -0.00003921 0.000426 0.000280 nrc001   0.000733  nrc001      -76.33749274 RS-RFO  BFGS    0  
  4    -76.33749275 -0.00000012 0.000062-0.000040 nrc001  -0.000088  nrc001      -76.33749275 RS-RFO  BFGS    0  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.5566E-04  0.1200E-02     Yes   + 0.4410E-04  0.3000E-03     Yes   +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.6385E-04  0.1800E-02     Yes   + 0.4029E-04  0.4500E-03     Yes   +
 +-----+----------------------------------+----------------------------------+
 
 Geometry is converged in   4 iterations to a Minimum Structure
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the final structure
********************************************************************************
 
  NOTE: on convergence the final predicted structure will be printed here.
  This is not identical to the structure printed in the head of the output.
 
 *********************************************************
 * Nuclear coordinates of the final structure / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  H1               1.436673        1.127820        0.000000
  O                0.000000       -0.033956        0.000000
 
 
 *********************************************************
 * Nuclear coordinates of the final structure / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  H1               0.760255        0.596817        0.000000
  O                0.000000       -0.017969        0.000000
 
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 H1            2 H1            3 O     
    1 H1       0.000000
    2 H1       2.873346        0.000000
    3 O        1.847634        1.847634        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 H1            2 H1            3 O     
    1 H1       0.000000
    2 H1       1.520509        0.000000
    3 O        0.977726        0.977726        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      2 H1       1 H1       3 O         38.96
                      1 H1       2 H1       3 O         38.96
                      1 H1       3 O        2 H1       102.08
 
                **************************************************
                * Radius of hypersphere / au*amu**(1/2)/amu(1/2) *
                **************************************************
                                     0.0255
 
--- Stop Module:  slapaf at Fri Oct  7 14:38:16 2016 /rc= _INVOKED_OTHER_MODULE_ ---
*** 
--- Start Module: last_energy at Fri Oct  7 14:38:18 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                               MOLCAS executing module Last_Energy with 2000 MB of memory
                                              at 14:38:18 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:38:18 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
    Geometry read from RUNFILE
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
                  RI decomposed two-electron repulsion integrals stored Cholesky style
                   - RIJ auxiliary basis
 
 Title:
                                 H2O geom optim, using the SVP                          
 
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 

                    --- Group Generators ---
                    Reflection in the yz-plane  
                    Reflection in the xy-plane  
 
 
                    Character Table for C2v
 
                             E   s(yz) s(xy) C2(y)
                    a1       1     1     1     1  y
                    b1       1    -1     1    -1  x, xy, Rz
                    b2       1     1    -1    -1  z, yz, Rx
                    a2       1    -1    -1     1  xz, Ry, I
 
                    Unitary symmetry adaptation
 
 
      Basis set label:H.DZP..... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       4       2        X                  
         p       1       1        X                  
      Basis set label:O.SVP..... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  8.000000 au
      Associated Actual Charge     8.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       7       3        X                  
         p       4       2        X                  
         d       1       1                 X         
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      H1               1.436673       1.127820       0.000000              0.760255       0.596817       0.000000
        2      H1              -1.436673       1.127820       0.000000             -0.760255       0.596817       0.000000
        3      O                0.000000      -0.033956       0.000000              0.000000      -0.017969       0.000000
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 H1            2 H1            3 O     
    1 H1       0.000000
    2 H1       2.873346        0.000000
    3 O        1.847634        1.847634        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 H1            2 H1            3 O     
    1 H1       0.000000
    2 H1       1.520509        0.000000
    3 O        0.977726        0.977726        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      2 H1       1 H1       3 O         38.96
                      1 H1       2 H1       3 O         38.96
                      1 H1       3 O        2 H1       102.08
 
 
            Nuclear Potential Energy              9.00774801 au
 
 
      Basis set specifications :
      Symmetry species         a1   b1   b2   a2 
      Basis functions           11    7    4    2
 
      RI vectors                23   14   10    6
 
 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:38:18 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 MO-based-Exchange Cholesky. MO-transformation in reduced sets
 
Input section
      Header of the integral files:
                           H2O geom optim, using the SVP                      
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:38:18 2016        
 
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   H1         0.76025   0.59682   0.00000
       2   O          0.00000  -0.01797   0.00000
       3   H1        -0.76025   0.59682   0.00000
      --------------------------------------------
      Nuclear repulsion energy =    9.007748
 
 
      Orbital specifications :
      Symmetry species               1   2   3   4
                                    a1  b1  b2  a2
      Frozen orbitals                0   0   0   0
      Occupied orbitals              3   1   1   0
      Secondary orbitals             8   6   3   2
      Deleted orbitals               0   0   0   0
      Total number of orbitals      11   7   4   2
      Number of basis functions     11   7   4   2
 
      Molecular charge                           0.000
 
 
      The same grid will be used for all iterations.
 
      SCF Algorithm: RI/DF
      D(i)-D(i-1) density differences are used
      Number of density matrices in core              400
      Maximum number of NDDO SCF iterations           400
      Maximum number of HF  SCF iterations            400
      Threshold for SCF energy change            0.10E-03
      Threshold for density matrix               0.10E-03
      Threshold for Fock matrix                  0.15E-03
      Threshold for linear dependence            0.10E-04
      Threshold at which DIIS is turned on       0.15E+00
      Threshold at which QNR/C2DIIS is turned on 0.15E+00
      Threshold for Norm(delta) (QNR/C2DIIS)     0.20E-04
      DIIS extrapolation of the SCF procedure
      All orbitals punched on: SCFORB
 
      Detected old SCF orbitals                                                       
 
 
Convergence information
                                   BLYP       iterations: Energy and convergence statistics
 
Iter     Tot. BLYP      One-electron     Two-electron   Energy   Max Dij or  Max Fij    DNorm      TNorm     AccCon    Time
           Energy          Energy          Energy       Change   Delta Norm     
                                      in Sec.
   1    -76.33749275   -132.08580677     46.74056601  0.00E+00   0.27E-04   0.96E-05    0.38E+01   0.41E+02   NoneDa    0.
   2    -76.33749275   -132.08590849     46.74066774 -0.68E-09   0.13E-04   0.46E-05    0.14E-03   0.45E-04   Damp      0.
 
       Convergence after  2 Macro Iterations and  0 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total KS-DFT energy                             -76.3374927479
      One-electron energy                            -132.0859084946
      Two-electron energy                              46.7406677355
      Nuclear repulsion energy                          9.0077480112
      Kinetic energy (interpolated)                    75.8211887559
      Virial theorem                                    1.0068094948
      Total spin, S(S+1)                                0.0000000000
      Total spin, S                                     0.0000000000
      Max non-diagonal density matrix element           0.0000127401
      Max non-diagonal Fock matrix element              0.0000045562
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: RKS-DFT orbitals                                                                
 

      Molecular orbitals for symmetry species 1: a1 
 
          Orbital        1         2         3         4
          Energy      -18.7656   -0.8775   -0.3037    0.0186
          Occ. No.      2.0000    2.0000    2.0000    0.0000
 
        1 H1    1s     -0.0033    0.2912    0.2892   -0.1806
        2 H1    *s      0.0034    0.0241    0.1055   -1.1309
        3 H1    *px     0.0036   -0.0437   -0.0334   -0.0086
        4 H1    *py     0.0030   -0.0211    0.0200   -0.0010
        5 O     1s     -0.9886    0.2755   -0.1167    0.1049
        6 O     2s      0.0404    0.5538   -0.2273    0.1816
        7 O     *s     -0.0148    0.2519   -0.3851    0.9185
        8 O     2py     0.0032    0.1321    0.5415    0.2706
        9 O     *py    -0.0002    0.0016    0.3321    0.3451
       10 O     *d0    -0.0012   -0.0064   -0.0091   -0.0071
       11 O     *d2+    0.0005   -0.0001   -0.0159   -0.0069

      Molecular orbitals for symmetry species 2: b1 
 
          Orbital        1         2         3
          Energy       -0.4449    0.0957    0.5019
          Occ. No.      2.0000    0.0000    0.0000
 
        1 H1    1s     -0.4622    0.1864   -1.3494
        2 H1    *s     -0.1691    1.7610    1.2846
        3 H1    *px     0.0170    0.0055   -0.0557
        4 H1    *py     0.0353    0.0120   -0.1416
        5 O     2px    -0.5071   -0.3978    0.2948
        6 O     *px    -0.1998   -0.5927    0.3205
        7 O     *d2-   -0.0219   -0.0059   -0.0982

      Molecular orbitals for symmetry species 3: b2 
 
          Orbital        1
          Energy       -0.2235
          Occ. No.      2.0000
 
        1 H1    *pz    -0.0430
        2 O     2pz    -0.6396
        3 O     *pz    -0.4893
        4 O     *d1-   -0.0197
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             H1      O     
      1s     0.6947  1.9886
      2s     0.0000  1.0824
      2px    0.0000  0.7943
      2pz    0.0000  1.1458
      2py    0.0000  0.9254
      *s     0.1016  0.6263
      *px    0.0271  0.3410
      *pz    0.0194  0.8143
      *py    0.0215  0.5429
      *d2+   0.0000  0.0004
      *d1+   0.0000  0.0000
      *d0    0.0000  0.0018
      *d1-   0.0000  0.0012
      *d2-   0.0000  0.0069
      Total  0.8643  8.2714
 
      N-E    0.1357 -0.2714
 
      Total electronic charge=   10.000000
 
      Total            charge=    0.000000
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    1.9459               Z=    0.0000           Total=    1.9459
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0508    0.0000
                    XX=   -4.4692              XY=    0.0000              XZ=    0.0000              YY=   -5.7427
                    YZ=    0.0000              ZZ=   -7.0232
      In traceless form (Debye*Ang)
                    XX=    1.9138              XY=    0.0000              XZ=    0.0000              YY=    0.0035
                    YZ=    0.0000              ZZ=   -1.9173
--- Stop Module:  last_energy at Fri Oct  7 14:38:18 2016 /rc=0 ---
--- Stop Module:  auto at Fri Oct  7 14:38:19 2016 /rc=0 ---

     Happy landing!

--- Stop Module:  auto at Fri Oct  7 14:38:19 2016 /rc=0 ---