Results from an EMSL Arrows Request

Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)

Arrows Movie

nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2



 argument  1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw



============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir   /home/bylaska/Projects/Work/RUNARROWS

#########################  START NWCHEM INPUT DECK - NWJOB 85021 ########################
#
# NWChemJobId: 5ad28b3a49db98e119488c29
#
# NWChem Input Generation (tnt_submit5)  - The current time is Sat Apr 14 16:13:38 2018
# - adding tag osmiles:O[Al]:osmiles to input deck.

#
#  - pubchem_synonyms =  ['Aluminum hydroxide (Al(OH))', 'alumina methanol']
#
#  - queue_number     =  85021
#  - mformula         =  Al1H1O1
#  - name             =  O[Al]
#  - smiles           =  O[Al]
#  - csmiles          =  O[Al]
#  - InChI            =  InChI=1S/Al.H2O/h;1H2/q+1;/p-1
#  - InChIKey         =  MPJGFDUNKYERDK-UHFFFAOYSA-M
#  - pubchem_cid      =  6335806
#  - pubchem_smiles   =  O.[Al]
#  - pubchem_iupac    =  aluminum;hydrate
#  - pubchem_synonym0 =  Aluminum hydroxide (Al(OH))
#  - theory           =  dft
#  - pspw4            =  False
#  - paw              =  False
#  - xc               = pbe
#  - basis            =  default
#  - basisHZ          =  default
#  - theory_property       =  dft
#  - property_pspw4        =  False
#  - property_paw          =  False
#  - xc_property      = pbe
#  - basis_property   =  default
#  - basisHZ_property =  default
#  - type             =  ovcb
#  - solvation_type   =  COSMO
#  - charge           =  2
#  - mult             =  1
#  - babel gen. xyz   =  True
#  - cactus gen. xyz  =  False
#  - bonds rotated    =  False
#  - machine          =  Shirky
#  - emailresults     =
#
#  - twirl webpage    =  TwirlMol Link
#  - image webpage    =  GIF Image Link
#  - nmrdb webpage    =  1H NMR prediction
#  - nmrdb webpage    =  13C NMR prediction
#  - nmrdb webpage    =  COSY prediction
#  - nmrdb webpage    =  HSQC/HMBC prediction
#
#
#
#
#
#    H                                                                     Al
#
#
#
#
#                __                                            __
#                  \__                                      __/
#                     \__                                __/
#                        \__                          __/
#                           \_                      _/
#
#
#
#
#                                       O
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky  "
#vtag= osmiles:O[Al]:osmiles

echo

start dft-pbe-Al1H1O1-85021

memory 1900 mb

charge 2



geometry units angstroms print xyz noautosym
Al 0.04672 0.27344 0.00412
O -1.78622 0.31383 0.00065
H -2.01631 1.28020 0.01433
end


basis "ao basis" cartesian print
 Al library "6-311++G(2d,2p)"
 H library "6-311++G(2d,2p)"
 O library "6-311++G(2d,2p)"
end

dft
direct
noio
grid nodisk
  mult 1
  xc xpbe96 cpbe96

  iterations 5001
end

driver; default; maxiter 50; clear; end
task dft optimize ignore

task dft freq numerical
unset scf:converged
cosmo
   do_gasphase .true.
   rsolv  0.0
   ifscrn 2
   minbem 3
   maxbem 3
   radius 1.404000 1.576000 1.172000
end
task dft energy ignore


### Generating HOMO and LUMO Gaussian cube files ###
dplot
   TITLE HOMO_Orbital
   vectors dft-pbe-Al1H1O1-85021.movecs
   LimitXYZ
   -15.0 15.0 96
   -15.0 15.0 96
   -15.0 15.0 96
   spin total
   orbitals view
   1
   10
   gaussian
   output homo-restricted.cube
end
task dplot
dplot
   TITLE LUMO_Orbital
   vectors dft-pbe-Al1H1O1-85021.movecs
   LimitXYZ
   -15.0 15.0 96
   -15.0 15.0 96
   -15.0 15.0 96
   spin total
   orbitals view
   1
   11
   gaussian
   output lumo-restricted.cube
end
task dplot



#########################  END   NWCHEM INPUT DECK - NWJOB 85021 ########################
================================================================================


                                         
                                         


              Northwest Computational Chemistry Package (NWChem) 6.8
              ------------------------------------------------------


                    Environmental Molecular Sciences Laboratory
                       Pacific Northwest National Laboratory
                                Richland, WA 99352

                              Copyright (c) 1994-2015
                       Pacific Northwest National Laboratory
                            Battelle Memorial Institute

             NWChem is an open-source computational chemistry package
                        distributed under the terms of the
                      Educational Community License (ECL) 2.0
             A copy of the license is included with this distribution
                              in the LICENSE.TXT file

                                  ACKNOWLEDGMENT
                                  --------------

            This software and its documentation were developed at the
            EMSL at Pacific Northwest National Laboratory, a multiprogram
            national laboratory, operated for the U.S. Department of Energy
            by Battelle under Contract Number DE-AC05-76RL01830. Support
            for this work was provided by the Department of Energy Office
            of Biological and Environmental Research, Office of Basic
            Energy Sciences, and the Office of Advanced Scientific Computing.


           Job information
           ---------------

    hostname        = we29676
    program         = /home/bylaska/bin/nwchem
    date            = Sat Apr 14 23:19:03 2018

    compiled        = Sun_Jan_21_10:57:39_2018
    source          = /home/bylaska/nwchem-releases/nwchem
    nwchem branch   = Development
    nwchem revision = 29635
    ga revision     = 
    input           = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
    prefix          = dft-pbe-Al1H1O1-85021.
    data base       = /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-Al1H1O1-85021.db
    status          = startup
    nproc           =        6
    time left       =     -1s



           Memory information
           ------------------

    heap     =   62259194 doubles =    475.0 Mbytes
    stack    =   62259199 doubles =    475.0 Mbytes
    global   =  124518400 doubles =    950.0 Mbytes (distinct from heap & stack)
    total    =  249036793 doubles =   1900.0 Mbytes
    verify   = yes
    hardfail = no 


           Directory information
           ---------------------

  0 permanent = /home/bylaska/Projects/Work/RUNARROWS
  0 scratch   = /home/bylaska/Projects/Work/RUNARROWS




                                NWChem Input Module
                                -------------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
  ------------------------------------------------------------------------------

 Scaling coordinates for geometry "geometry" by  1.889725989
 (inverse scale =  0.529177249)


          ------
          auto-z
          ------
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     


                             Geometry "geometry" -> ""
                             -------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 Al                  13.0000     0.76029773    -0.06044909     0.00079773
    2 O                    8.0000    -1.07264227    -0.02005909    -0.00267227
    3 H                    1.0000    -1.30273227     0.94631091     0.01100773

      Atomic Mass 
      ----------- 

      Al                26.981540
      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)      37.2758300441

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000    -0.0000000000    -0.0000000000



                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value
      ----------- --------  ----- ----- ----- ----- ----- ----------
    1 Stretch                  1     2                       1.83339
    2 Stretch                  2     3                       0.99348
    3 Bend                     1     2     3               104.65196


            XYZ format geometry
            -------------------
     3
 geometry
 Al                    0.76029773    -0.06044909     0.00079773
 O                    -1.07264227    -0.02005909    -0.00267227
 H                    -1.30273227     0.94631091     0.01100773

 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |  angstroms
 ------------------------------------------------------------------------------
    2 O                |   1 Al               |     3.46460  |     1.83339
    3 H                |   2 O                |     1.87740  |     0.99348
 ------------------------------------------------------------------------------
                         number of included internuclear distances:          2
 ==============================================================================



 ==============================================================================
                                 internuclear angles
 ------------------------------------------------------------------------------
        center 1       |       center 2       |       center 3       |  degrees
 ------------------------------------------------------------------------------
    1 Al               |   2 O                |   3 H                |   104.65
 ------------------------------------------------------------------------------
                            number of included internuclear angles:          1
 ==============================================================================



                      Basis "ao basis" -> "" (cartesian)
                      -----
  Al (Aluminium)
  --------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  5.48664890E+04  0.000839
  1 S  8.21176650E+03  0.006527
  1 S  1.86617610E+03  0.033666
  1 S  5.31129340E+02  0.132902
  1 S  1.75117970E+02  0.401266
  1 S  6.40055000E+01  0.531338

  2 S  6.40055000E+01  0.202305
  2 S  2.52925070E+01  0.624790
  2 S  1.05349100E+01  0.227439

  3 S  3.20671100E+00  1.000000

  4 S  1.15255500E+00  1.000000

  5 S  1.76678000E-01  1.000000

  6 S  6.52370000E-02  1.000000

  7 P  2.59283620E+02  0.009448
  7 P  6.10768700E+01  0.070974
  7 P  1.93032370E+01  0.295636
  7 P  7.01088200E+00  0.728219

  8 P  2.67386500E+00  0.644467
  8 P  1.03659600E+00  0.417413

  9 P  3.16819000E-01  1.000000

 10 P  1.14257000E-01  1.000000

 11 P  4.13970000E-02  1.000000

 12 S  3.18000000E-02  1.000000

 13 P  3.18000000E-02  1.000000

 14 D  6.50000000E-01  1.000000

 15 D  1.62500000E-01  1.000000

  H (Hydrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  3.38650000E+01  0.025494
  1 S  5.09479000E+00  0.190373
  1 S  1.15879000E+00  0.852161

  2 S  3.25840000E-01  1.000000

  3 S  1.02741000E-01  1.000000

  4 S  3.60000000E-02  1.000000

  5 P  1.50000000E+00  1.000000

  6 P  3.75000000E-01  1.000000

  O (Oxygen)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  8.58850000E+03  0.001895
  1 S  1.29723000E+03  0.014386
  1 S  2.99296000E+02  0.070732
  1 S  8.73771000E+01  0.240001
  1 S  2.56789000E+01  0.594797
  1 S  3.74004000E+00  0.280802

  2 S  4.21175000E+01  0.113889
  2 S  9.62837000E+00  0.920811
  2 S  2.85332000E+00 -0.003274

  3 P  4.21175000E+01  0.036511
  3 P  9.62837000E+00  0.237153
  3 P  2.85332000E+00  0.819702

  4 S  9.05661000E-01  1.000000

  5 P  9.05661000E-01  1.000000

  6 S  2.55611000E-01  1.000000

  7 P  2.55611000E-01  1.000000

  8 S  8.45000000E-02  1.000000

  9 P  8.45000000E-02  1.000000

 10 D  2.58400000E+00  1.000000

 11 D  6.46000000E-01  1.000000



 Summary of "ao basis" -> "" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 Al                     6-311++G(2d,2p)             15       37   7s6p2d
 H                      6-311++G(2d,2p)              6       10   4s2p
 O                      6-311++G(2d,2p)             11       29   5s4p2d


  pbe96 is a nonlocal functional; adding pw91lda local functional. 

  Deleted DRIVER restart files 



                           NWChem Geometry Optimization
                           ----------------------------




  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky


  no constraints, skipping    0.0000000000000000     
 maximum gradient threshold         (gmax) =   0.000450
 rms gradient threshold             (grms) =   0.000300
 maximum cartesian step threshold   (xmax) =   0.001800
 rms cartesian step threshold       (xrms) =   0.001200
 fixed trust radius                (trust) =   0.300000
 maximum step size to saddle      (sadstp) =   0.100000
 energy precision                  (eprec) =   5.0D-06
 maximum number of steps          (nptopt) =   50
 initial hessian option           (inhess) =    0
 line search option               (linopt) =    1
 hessian update option            (modupd) =    1
 saddle point option              (modsad) =    0
 initial eigen-mode to follow     (moddir) =    0
 initial variable to follow       (vardir) =    0
 follow first negative mode     (firstneg) =    T
 apply conjugacy                    (opcg) =    F
 source of zmatrix                         =   autoz   


          -------------------
          Energy Minimization
          -------------------


 Names of Z-matrix variables 
    1              2              3         

 Variables with the same non-blank name are constrained to be equal


 Using diagonal initial Hessian 
 Scaling for Hessian diagonals: bonds = 1.00  angles = 0.25  torsions = 0.10

          --------
          Step   0
          --------


                         Geometry "geometry" -> "geometry"
                         ---------------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 Al                  13.0000     0.76029773    -0.06044909     0.00079773
    2 O                    8.0000    -1.07264227    -0.02005909    -0.00267227
    3 H                    1.0000    -1.30273227     0.94631091     0.01100773

      Atomic Mass 
      ----------- 

      Al                26.981540
      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)      37.2758300441

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000    -0.0000000000    -0.0000000000


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 Al                     6-311++G(2d,2p)             15       37   7s6p2d
 H                      6-311++G(2d,2p)              6       10   4s2p
 O                      6-311++G(2d,2p)             11       29   5s4p2d


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    20
           Alpha electrons :    10
            Beta electrons :    10
          Charge           :     2
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          This is a Direct SCF calculation.
          AO basis - number of functions:    76
                     number of shells:    32
          Convergence on energy requested:  1.00D-06
          Convergence on density requested:  1.00D-05
          Convergence on gradient requested:  5.00D-04

              XC Information
              --------------
          PerdewBurkeErnzerhof Exchange Functional  1.000          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          Al                  1.25       88          12.0       590
          O                   0.60       49          10.0       434
          H                   0.35       45          12.0       434
          Grid pruning is: on 
          Number of quadrature shells:   182
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        *** iters           *** iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho:  1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul:  1.00D-08


      Superposition of Atomic Density Guess
      -------------------------------------

 Sum of atomic energies:        -317.15210462

 Renormalizing density from      22.00 to     20

      Non-variational initial energy
      ------------------------------

 Total energy =    -298.180927
 1-e energy   =    -467.374756
 2-e energy   =     131.918000
 HOMO         =      -1.405189
 LUMO         =      -1.032359

   Time after variat. SCF:      0.4
   Time prior to 1st pass:      0.4

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       62.26            62255786
          Stack Space remaining (MW):       62.26            62258668

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1   -316.3668594058 -3.54D+02  4.52D-02  1.48D+01     0.8
 d= 0,ls=0.0,diis     2   -308.7377065182  7.63D+00  4.53D-02  2.86D+01     1.2
 d= 0,ls=0.0,diis     3   -316.0300757559 -7.29D+00  7.94D-03  1.16D+01     1.6
 d= 0,ls=0.0,diis     4   -316.8057768386 -7.76D-01  3.02D-02  2.15D+00     2.0
 d= 0,ls=0.5,diis     5   -316.3449941291  4.61D-01  2.89D-03  2.94D+00     2.5
 d= 0,ls=0.5,diis     6   -316.4747707091 -1.30D-01  6.61D-03  1.91D+00     2.9
 d= 0,ls=0.5,diis     7   -316.6702426795 -1.95D-01  5.34D-03  4.41D-01     3.3
 d= 0,ls=0.5,diis     8   -316.7331944824 -6.30D-02  2.93D-03  5.89D-02     3.6
  Resetting Diis
 d= 0,ls=0.5,diis     9   -316.7453844612 -1.22D-02  3.50D-03  1.31D-02     3.9
 d= 0,ls=0.5,diis    10   -316.7618684622 -1.65D-02  1.51D-02  2.56D-02     4.2
 d= 0,ls=0.5,diis    11   -316.9272276249 -1.65D-01  1.41D-02  4.60D-01     4.5
 d= 0,ls=0.5,diis    12   -316.8261983358  1.01D-01  7.70D-03  2.50D+00     5.0
 d= 0,ls=0.5,diis    13   -316.6809926697  1.45D-01  4.02D-03  3.81D+00     5.3
 d= 0,ls=0.5,diis    14   -316.6065182953  7.45D-02  2.11D-03  4.38D+00     5.6
 d= 0,ls=0.5,diis    15   -316.5798702043  2.66D-02  1.11D-03  4.56D+00     5.9
 d= 0,ls=0.5,diis    16   -316.5782593083  1.61D-03  6.29D-04  4.54D+00     6.2
 d= 0,ls=0.5,diis    17   -316.5975227615 -1.93D-02  3.41D-04  4.35D+00     6.5
 d= 0,ls=0.5,diis    18   -316.6080619371 -1.05D-02  1.80D-04  4.25D+00     6.8
 d= 0,ls=0.5,diis    19   -316.6117468836 -3.68D-03  9.77D-05  4.22D+00     7.1
 d= 0,ls=0.5,diis    20   -316.6135237606 -1.78D-03  1.56D-03  4.21D+00     7.4
 d= 0,ls=0.5,diis    21   -316.7146669575 -1.01D-01  4.82D-03  3.25D+00     7.7
 d= 0,ls=0.5,diis    22   -316.9651659098 -2.50D-01  5.37D-03  9.72D-01     8.0
 d= 0,ls=0.5,diis    23   -317.0929659682 -1.28D-01  3.38D-03  9.06D-02     8.3
 d= 0,ls=0.5,diis    24   -317.1199793145 -2.70D-02  1.61D-03  1.59D-02     8.7
 d= 0,ls=0.5,diis    25   -317.1269301658 -6.95D-03  7.94D-04  6.07D-03     9.1
 d= 0,ls=0.5,diis    26   -317.1293960605 -2.47D-03  5.07D-04  3.95D-03     9.4
 d= 0,ls=0.5,diis    27   -317.1303051605 -9.09D-04  3.38D-04  4.84D-03     9.8
 d= 0,ls=0.5,diis    28   -317.1304979000 -1.93D-04  2.22D-04  7.24D-03    10.2
 d= 0,ls=0.5,diis    29   -317.1306293253 -1.31D-04  1.47D-04  8.33D-03    10.5
 d= 0,ls=0.5,diis    30   -317.1308005450 -1.71D-04  1.23D-04  8.17D-03    10.8
 d= 0,ls=0.5,diis    31   -317.1310571147 -2.57D-04  1.40D-04  6.89D-03    11.1
 d= 0,ls=0.5,diis    32   -317.1313814347 -3.24D-04  1.42D-04  4.81D-03    11.4
 d= 0,ls=0.5,diis    33   -317.1316384616 -2.57D-04  1.22D-04  3.28D-03    11.8
 d= 0,ls=0.5,diis    34   -317.1318116615 -1.73D-04  1.00D-04  2.32D-03    12.1
 d= 0,ls=0.5,diis    35   -317.1319320094 -1.20D-04  8.00D-05  1.66D-03    12.4
 d= 0,ls=0.5,diis    36   -317.1320161553 -8.41D-05  6.86D-05  1.21D-03    12.8
 d= 0,ls=0.5,diis    37   -317.1320778095 -6.17D-05  5.93D-05  8.78D-04    13.1
 d= 0,ls=0.5,diis    38   -317.1321241342 -4.63D-05  5.06D-05  6.22D-04    13.5
 d= 0,ls=0.5,diis    39   -317.1321573212 -3.32D-05  4.56D-05  4.42D-04    13.9
 d= 0,ls=0.5,diis    40   -317.1321829302 -2.56D-05  3.81D-05  3.01D-04    14.3
 d= 0,ls=0.5,diis    41   -317.1322003880 -1.75D-05  3.24D-05  2.07D-04    14.7
 d= 0,ls=0.5,diis    42   -317.1322127059 -1.23D-05  2.66D-05  1.42D-04    15.1
 d= 0,ls=0.5,diis    43   -317.1322209446 -8.24D-06  2.22D-05  9.88D-05    15.4
 d= 0,ls=0.5,diis    44   -317.1322266837 -5.74D-06  1.81D-05  6.90D-05    15.7
 d= 0,ls=0.5,diis    45   -317.1322305782 -3.89D-06  1.51D-05  4.91D-05    16.0
 d= 0,ls=0.5,diis    46   -317.1322332965 -2.72D-06  1.27D-05  3.52D-05    16.3
 d= 0,ls=0.5,diis    47   -317.1322352385 -1.94D-06  1.07D-05  2.52D-05    16.7
 d= 0,ls=0.5,diis    48   -317.1322366321 -1.39D-06  9.08D-06  1.81D-05    17.0
 d= 0,ls=0.5,diis    49   -317.1322376327 -1.00D-06  7.79D-06  1.29D-05    17.3
 d= 0,ls=0.5,diis    50   -317.1322383560 -7.23D-07  6.87D-06  9.22D-06    17.7


         Total DFT energy =     -317.132238900016
      One electron energy =     -501.963207438565
           Coulomb energy =      174.335390058713
    Exchange-Corr. energy =      -26.780251564234
 Nuclear repulsion energy =       37.275830044071

 Numeric. integr. density =       20.000003560881

     Total iterative time =     17.7s



                       DFT Final Molecular Orbital Analysis
                       ------------------------------------

 Vector    1  Occ=2.000000D+00  E=-5.611535D+01
              MO Center=  7.6D-01, -6.0D-02,  8.0D-04, r^2= 5.5D-03
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      0.644168  1 Al s                  1      0.419331  1 Al s          

 Vector    2  Occ=2.000000D+00  E=-1.932544D+01
              MO Center= -1.1D+00, -2.0D-02, -2.7D-03, r^2= 1.5D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    38      0.553186  2 O  s                 39      0.462401  2 O  s          
    47      0.031507  2 O  s          

 Vector    3  Occ=2.000000D+00  E=-4.655049D+00
              MO Center=  7.7D-01, -6.2D-02,  8.0D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.556053  1 Al s                  4      0.557374  1 Al s          
     2     -0.294548  1 Al s                  1     -0.114887  1 Al s          

 Vector    4  Occ=2.000000D+00  E=-3.259094D+00
              MO Center=  7.6D-01, -5.9D-02,  8.2D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      0.673570  1 Al py                 8      0.434469  1 Al py         
    14      0.049072  1 Al py         

 Vector    5  Occ=2.000000D+00  E=-3.257834D+00
              MO Center=  7.6D-01, -6.1D-02,  7.9D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      0.673707  1 Al pz                 9      0.434659  1 Al pz         
    15      0.048844  1 Al pz         

 Vector    6  Occ=2.000000D+00  E=-3.254494D+00
              MO Center=  7.5D-01, -6.0D-02,  7.9D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      0.672818  1 Al px                 7      0.434694  1 Al px         
    13      0.049796  1 Al px         

 Vector    7  Occ=2.000000D+00  E=-1.422120D+00
              MO Center= -1.0D+00,  1.5D-01,  9.5D-06, r^2= 4.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      0.560988  2 O  s                 47      0.376298  2 O  s          
    39     -0.185101  2 O  s                 38     -0.121662  2 O  s          
    67      0.098575  3 H  s                 45      0.075694  2 O  py         
    68      0.060676  3 H  s                  5      0.058053  1 Al s          
    48      0.052334  2 O  px                 6      0.051942  1 Al s          

 Vector    8  Occ=2.000000D+00  E=-9.537624D-01
              MO Center= -8.3D-01,  4.2D-02, -1.2D-03, r^2= 1.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.295427  1 Al s                 45     -0.272921  2 O  py         
    44      0.241240  2 O  px                48      0.197958  2 O  px         
    41     -0.189565  2 O  py                68     -0.189975  3 H  s          
    49     -0.177178  2 O  py                40      0.163013  2 O  px         
    47      0.151883  2 O  s                 67     -0.147883  3 H  s          

 Vector    9  Occ=2.000000D+00  E=-8.664348D-01
              MO Center= -6.6D-01,  3.3D-02, -9.7D-04, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.447735  1 Al s                 45      0.252141  2 O  py         
    44      0.236630  2 O  px                43     -0.228329  2 O  s          
    49      0.203960  2 O  py                48      0.186812  2 O  px         
     4     -0.181080  1 Al s                 41      0.176412  2 O  py         
     6      0.160278  1 Al s                 40      0.159520  2 O  px         

 Vector   10  Occ=2.000000D+00  E=-7.941923D-01
              MO Center= -9.5D-01,  4.4D-03, -2.3D-03, r^2= 7.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      0.434747  2 O  pz                50      0.379908  2 O  pz         
    42      0.297803  2 O  pz                15      0.105933  1 Al pz         
    18      0.105355  1 Al pz                34     -0.094053  1 Al dxz        
    28     -0.049258  1 Al dxz               12     -0.048218  1 Al pz         
    63      0.045956  2 O  dxz               65      0.032726  2 O  dyz        

 Vector   11  Occ=0.000000D+00  E=-7.730674D-01
              MO Center=  6.4D-01, -8.4D-02,  4.7D-04, r^2= 2.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.681400  1 Al s                 44     -0.256402  2 O  px         
    13      0.242064  1 Al px                 4     -0.234889  1 Al s          
    48     -0.229934  2 O  px                40     -0.171944  2 O  px         
     3     -0.163139  1 Al s                  6      0.143897  1 Al s          
    16      0.140750  1 Al px                10     -0.102974  1 Al px         

 Vector   12  Occ=0.000000D+00  E=-5.896686D-01
              MO Center=  8.1D-01, -2.2D-02,  1.5D-03, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      0.624544  1 Al py                14      0.462392  1 Al py         
    11     -0.189331  1 Al py                 8     -0.125006  1 Al py         
    45     -0.094585  2 O  py                33      0.083567  1 Al dxy        
    49     -0.079258  2 O  py                41     -0.063554  2 O  py         
    48     -0.047467  2 O  px                68     -0.046880  3 H  s          

 Vector   13  Occ=0.000000D+00  E=-5.810703D-01
              MO Center=  8.0D-01, -4.4D-02,  1.1D-03, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.619020  1 Al pz                15      0.456761  1 Al pz         
    12     -0.186109  1 Al pz                46     -0.142944  2 O  pz         
    50     -0.134967  2 O  pz                 9     -0.122945  1 Al pz         
    34      0.119236  1 Al dxz               42     -0.097448  2 O  pz         
    28      0.055831  1 Al dxz               21      0.038201  1 Al pz         

 Vector   14  Occ=0.000000D+00  E=-4.960476D-01
              MO Center=  6.6D-01,  2.8D-02,  1.9D-03, r^2= 3.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      0.698823  1 Al px                47      0.356376  2 O  s          
     6     -0.341130  1 Al s                 13      0.333115  1 Al px         
    51      0.314270  2 O  s                 19      0.247942  1 Al px         
     5     -0.236707  1 Al s                 32      0.209512  1 Al dxx        
    48      0.203427  2 O  px                69     -0.191287  3 H  s          

 Vector   15  Occ=0.000000D+00  E=-3.700290D-01
              MO Center= -7.5D-01,  9.6D-01,  1.2D-02, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.247462  3 H  s                 51     -0.525867  2 O  s          
    47     -0.494199  2 O  s                  5     -0.435859  1 Al s          
    68      0.410136  3 H  s                 53     -0.329075  2 O  py         
    49     -0.324339  2 O  py                70      0.313278  3 H  s          
    37     -0.275067  1 Al dzz               45     -0.213104  2 O  py         

 Vector   16  Occ=0.000000D+00  E=-3.076713D-01
              MO Center=  8.7D-01,  3.2D-02,  2.5D-03, r^2= 5.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      1.091006  2 O  s                 22      1.015190  1 Al s          
    69     -0.861111  3 H  s                  5     -0.816849  1 Al s          
    35     -0.526511  1 Al dyy               37      0.493982  1 Al dzz        
    53      0.480491  2 O  py                16      0.220422  1 Al px         
    19      0.169299  1 Al px                23     -0.165787  1 Al px         

 Vector   17  Occ=0.000000D+00  E=-3.014778D-01
              MO Center=  7.2D-01, -3.1D-02,  1.1D-03, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    36      1.533074  1 Al dyz               30      0.311447  1 Al dyz        
    34     -0.193483  1 Al dxz               50     -0.090513  2 O  pz         
    54      0.075975  2 O  pz                76      0.059983  3 H  pz         
    21     -0.041912  1 Al pz                25      0.039767  1 Al pz         
    46     -0.035656  2 O  pz                28     -0.035358  1 Al dxz        

 Vector   18  Occ=0.000000D+00  E=-2.926244D-01
              MO Center=  7.6D-01,  1.5D-03,  1.7D-03, r^2= 6.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      1.044663  2 O  s                 22     -0.874082  1 Al s          
     5      0.625924  1 Al s                  6     -0.578834  1 Al s          
    35     -0.510146  1 Al dyy               53      0.476291  2 O  py         
    47     -0.450105  2 O  s                 33     -0.394399  1 Al dxy        
    37      0.370492  1 Al dzz               70      0.348769  3 H  s          

 Vector   19  Occ=0.000000D+00  E=-2.854057D-01
              MO Center=  7.8D-01, -2.7D-01, -2.3D-03, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    33      1.375879  1 Al dxy               69      0.567072  3 H  s          
     6     -0.521236  1 Al s                 23     -0.480959  1 Al px         
    53     -0.430172  2 O  py                20      0.347404  1 Al py         
     5      0.309357  1 Al s                 70     -0.293813  3 H  s          
    19      0.290270  1 Al px                27      0.289918  1 Al dxy        

 Vector   20  Occ=0.000000D+00  E=-2.733205D-01
              MO Center=  5.3D-01, -7.0D-02,  1.8D-04, r^2= 3.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      1.407328  1 Al dxz               21      0.501879  1 Al pz         
    54     -0.438543  2 O  pz                50      0.361939  2 O  pz         
    28      0.291576  1 Al dxz               25     -0.272904  1 Al pz         
    36      0.216330  1 Al dyz               46      0.169650  2 O  pz         
    42      0.130257  2 O  pz                18     -0.103975  1 Al pz         

 Vector   21  Occ=0.000000D+00  E=-2.455711D-01
              MO Center=  5.1D-01, -6.3D-02,  2.7D-04, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    25      0.700709  1 Al pz                18     -0.376617  1 Al pz         
    15     -0.369898  1 Al pz                21      0.368037  1 Al pz         
    54      0.194546  2 O  pz                34      0.124822  1 Al dxz        
    12      0.103556  1 Al pz                36     -0.068854  1 Al dyz        
     9      0.066940  1 Al pz                50     -0.059764  2 O  pz         

 Vector   22  Occ=0.000000D+00  E=-2.421580D-01
              MO Center=  2.8D-01, -3.0D-01, -3.9D-03, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      0.792500  2 O  s                 24     -0.693543  1 Al py         
     6     -0.622143  1 Al s                 23     -0.584477  1 Al px         
    19      0.533087  1 Al px                47     -0.451383  2 O  s          
    20     -0.336086  1 Al py                14      0.333954  1 Al py         
    17      0.298781  1 Al py                70      0.203066  3 H  s          

 Vector   23  Occ=0.000000D+00  E=-2.121097D-01
              MO Center=  1.1D+00, -1.4D-01,  2.2D-04, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22      1.415211  1 Al s                 23     -1.286572  1 Al px         
    70     -0.838620  3 H  s                 69     -0.818462  3 H  s          
    24      0.600418  1 Al py                16      0.528546  1 Al px         
    47      0.480139  2 O  s                  6     -0.431161  1 Al s          
    19     -0.426824  1 Al px                13      0.338856  1 Al px         

 Vector   24  Occ=0.000000D+00  E=-1.875114D-01
              MO Center= -1.3D+00,  3.5D-01,  2.3D-03, r^2= 8.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      2.170101  2 O  s                  6     -1.739186  1 Al s          
    19      1.727117  1 Al px                69     -1.497577  3 H  s          
    70      1.352322  3 H  s                  5      0.608946  1 Al s          
    23     -0.609139  1 Al px                47     -0.492227  2 O  s          
    68     -0.414464  3 H  s                 32      0.382726  1 Al dxx        

 Vector   25  Occ=0.000000D+00  E=-1.495388D-01
              MO Center= -6.6D-01,  3.4D-01,  3.6D-03, r^2= 9.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      2.895355  2 O  s                 19      2.342561  1 Al px         
    23     -2.107969  1 Al px                47     -1.987754  2 O  s          
    70     -1.968111  3 H  s                  6     -1.880665  1 Al s          
    22      1.189724  1 Al s                 20      0.893697  1 Al py         
    52      0.696709  2 O  px                32      0.687399  1 Al dxx        

 Vector   26  Occ=0.000000D+00  E=-1.359789D-01
              MO Center= -6.6D-01,  1.2D-02, -1.3D-03, r^2= 7.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    54      1.562370  2 O  pz                21     -1.212450  1 Al pz         
    34      1.124134  1 Al dxz               25      0.310908  1 Al pz         
    50     -0.233172  2 O  pz                28      0.221464  1 Al dxz        
    18     -0.158634  1 Al pz                15      0.106706  1 Al pz         
    46     -0.084080  2 O  pz                76      0.079224  3 H  pz         

 Vector   27  Occ=0.000000D+00  E=-1.160779D-01
              MO Center=  1.9D+00,  1.2D-01,  6.3D-03, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.793283  1 Al s                 19      3.778176  1 Al px         
    23     -3.494620  1 Al px                22     -2.598449  1 Al s          
     5     -1.415788  1 Al s                 52     -1.015381  2 O  px         
    51     -0.955877  2 O  s                 32     -0.763974  1 Al dxx        
    16     -0.677913  1 Al px                20      0.630664  1 Al py         

 Vector   28  Occ=0.000000D+00  E=-1.064595D-01
              MO Center= -3.6D-01, -5.4D-01, -8.3D-03, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.135864  2 O  s                 20     -3.655561  1 Al py         
    24      2.885934  1 Al py                22     -2.454116  1 Al s          
    52      1.899423  2 O  px                69     -1.901929  3 H  s          
     6      1.390980  1 Al s                 19      1.378856  1 Al px         
    70      1.367493  3 H  s                  5     -1.225583  1 Al s          

 Vector   29  Occ=0.000000D+00  E=-1.024245D-01
              MO Center=  7.5D-01, -6.2D-02,  3.6D-04, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.891219  1 Al pz                25     -6.222142  1 Al pz         
    18     -0.792212  1 Al pz                15     -0.317523  1 Al pz         
    20     -0.097088  1 Al py                34     -0.092563  1 Al dxz        
    12      0.089347  1 Al pz                24      0.087534  1 Al py         
    54     -0.069094  2 O  pz                 9      0.060502  1 Al pz         

 Vector   30  Occ=0.000000D+00  E=-1.004974D-01
              MO Center=  6.1D-01,  2.0D-01,  4.0D-03, r^2= 1.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      5.398106  1 Al py                24     -5.306503  1 Al py         
    51      3.815972  2 O  s                 69     -2.953840  3 H  s          
    53      1.674473  2 O  py                22     -1.435758  1 Al s          
    70      1.288280  3 H  s                 52      0.972142  2 O  px         
    17     -0.882295  1 Al py                23      0.745082  1 Al px         

 Vector   31  Occ=0.000000D+00  E=-8.524764D-02
              MO Center= -1.1D+00,  1.8D-01, -6.8D-05, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    19      4.774672  1 Al px                23     -3.760097  1 Al px         
    69      3.246956  3 H  s                  6     -2.919628  1 Al s          
    51     -2.515672  2 O  s                 53     -2.267966  2 O  py         
    20      1.905319  1 Al py                24     -1.770473  1 Al py         
    52      1.542938  2 O  px                70      1.183689  3 H  s          

 Vector   32  Occ=0.000000D+00  E=-7.865376D-02
              MO Center=  1.6D-01, -4.0D-01, -5.7D-03, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    23      6.190294  1 Al px                 6      5.719359  1 Al s          
    19     -5.489588  1 Al px                22     -4.913670  1 Al s          
    70      3.483252  3 H  s                 51     -3.300816  2 O  s          
    24     -2.427106  1 Al py                20      2.398227  1 Al py         
    53     -2.312937  2 O  py                69      1.700581  3 H  s          

 Vector   33  Occ=0.000000D+00  E= 2.133349D-02
              MO Center= -2.5D-02,  1.4D-01,  1.9D-03, r^2= 7.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     -9.504899  2 O  s                  6      9.028974  1 Al s          
    19     -5.549717  1 Al px                23      3.709916  1 Al px         
    52     -2.950356  2 O  px                69      2.860710  3 H  s          
    16     -2.736489  1 Al px                22     -1.458908  1 Al s          
    32      1.427049  1 Al dxx               35     -1.114459  1 Al dyy        

 Vector   34  Occ=0.000000D+00  E= 1.125383D-01
              MO Center= -1.4D+00,  8.8D-01,  9.9D-03, r^2= 6.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69     -4.765882  3 H  s                  6      4.393133  1 Al s          
    19     -2.768214  1 Al px                16     -2.565059  1 Al px         
    23      2.426101  1 Al px                51     -2.395112  2 O  s          
    52     -2.190297  2 O  px                70      2.068213  3 H  s          
    68      1.774987  3 H  s                 22     -1.652994  1 Al s          

 Vector   35  Occ=0.000000D+00  E= 2.312770D-01
              MO Center= -1.2D+00,  7.0D-01,  7.6D-03, r^2= 1.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    76      1.146803  3 H  pz                21     -0.839684  1 Al pz         
    25      0.707089  1 Al pz                18      0.562310  1 Al pz         
    54     -0.453834  2 O  pz                50     -0.353870  2 O  pz         
    34     -0.269382  1 Al dxz               30     -0.207462  1 Al dyz        
    15     -0.202372  1 Al pz                65      0.160273  2 O  dyz        

 Vector   36  Occ=0.000000D+00  E= 2.382544D-01
              MO Center=  3.5D-01,  1.8D-02,  1.1D-03, r^2= 7.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    19     -5.122412  1 Al px                16      4.734668  1 Al px         
    23      4.148865  1 Al px                51      2.806193  2 O  s          
    20      2.424849  1 Al py                47      2.274114  2 O  s          
    24     -2.040870  1 Al py                69     -2.030987  3 H  s          
    70      1.636126  3 H  s                 52      1.614079  2 O  px         

 Vector   37  Occ=0.000000D+00  E= 2.569850D-01
              MO Center=  1.0D+00,  6.3D-01,  1.2D-02, r^2= 7.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.580288  1 Al s                 20      5.373176  1 Al py         
    24     -3.954026  1 Al py                17     -2.661844  1 Al py         
    16     -1.902046  1 Al px                22     -1.859137  1 Al s          
    19      1.666023  1 Al px                14      1.534120  1 Al py         
    37     -1.395944  1 Al dzz               35     -1.350681  1 Al dyy        

 Vector   38  Occ=0.000000D+00  E= 2.618744D-01
              MO Center=  7.9D-01, -5.2D-02,  3.8D-03, r^2= 7.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.257095  1 Al pz                25     -4.470667  1 Al pz         
    18     -3.281378  1 Al pz                15      1.865465  1 Al pz         
    12     -0.261377  1 Al pz                54     -0.158633  2 O  pz         
     9     -0.149563  1 Al pz                76      0.136594  3 H  pz         
    20     -0.097244  1 Al py                50      0.086981  2 O  pz         

 Vector   39  Occ=0.000000D+00  E= 2.641281D-01
              MO Center=  7.8D-01, -8.2D-01, -1.3D-02, r^2= 7.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6     10.410453  1 Al s                 32     -3.765624  1 Al dxx        
    22     -3.697776  1 Al s                 37     -3.173474  1 Al dzz        
    35     -3.150951  1 Al dyy               20     -2.353853  1 Al py         
    24      1.480962  1 Al py                17      1.420048  1 Al py         
     4     -1.154306  1 Al s                 70      0.971748  3 H  s          

 Vector   40  Occ=0.000000D+00  E= 3.691625D-01
              MO Center= -8.9D-01,  6.7D-01,  7.9D-03, r^2= 3.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      2.188810  1 Al s                 19     -1.978067  1 Al px         
    16      1.558284  1 Al px                23      1.300944  1 Al px         
    32     -1.231400  1 Al dxx               74      1.183782  3 H  px         
    17     -1.175010  1 Al py                20      1.138295  1 Al py         
    53      0.881342  2 O  py                51      0.870875  2 O  s          

 Vector   41  Occ=0.000000D+00  E= 4.190588D-01
              MO Center= -5.2D-01, -1.3D-02, -1.4D-03, r^2= 3.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      5.345834  2 O  s                 49      3.434065  2 O  py         
    68     -2.991538  3 H  s                 51     -1.685823  2 O  s          
    75      1.503415  3 H  py                53     -1.367325  2 O  py         
    70      1.346868  3 H  s                 22     -1.273998  1 Al s          
     6      1.262191  1 Al s                 33      1.063455  1 Al dxy        

 Vector   42  Occ=0.000000D+00  E= 5.071786D-01
              MO Center= -7.7D-01, -3.5D-01, -6.0D-03, r^2= 3.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      6.965767  2 O  s                 51     -2.594548  2 O  s          
    43     -2.424803  2 O  s                  6     -1.277601  1 Al s          
    64     -1.182815  2 O  dyy               66     -1.088765  2 O  dzz        
    69      1.056178  3 H  s                 61     -1.031784  2 O  dxx        
    16      0.913122  1 Al px                32     -0.857969  1 Al dxx        

 Vector   43  Occ=0.000000D+00  E= 5.127482D-01
              MO Center= -5.6D-01, -7.1D-02, -3.2D-03, r^2= 2.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    50      1.733753  2 O  pz                34      1.007839  1 Al dxz        
    28     -0.757044  1 Al dxz               46     -0.727333  2 O  pz         
    54     -0.679234  2 O  pz                18     -0.264566  1 Al pz         
    21      0.243085  1 Al pz                42     -0.236255  2 O  pz         
    30      0.181140  1 Al dyz               76     -0.172445  3 H  pz         

 Vector   44  Occ=0.000000D+00  E= 6.062397D-01
              MO Center= -1.2D-01, -2.8D-02, -7.0D-04, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      3.035578  1 Al s                 51     -2.688078  2 O  s          
    48     -2.017299  2 O  px                16     -1.522272  1 Al px         
    37     -1.282114  1 Al dzz                5      1.167127  1 Al s          
    19     -1.162681  1 Al px                32      0.950044  1 Al dxx        
    23      0.811440  1 Al px                26     -0.774719  1 Al dxx        

 Vector   45  Occ=0.000000D+00  E= 6.085529D-01
              MO Center=  7.5D-01, -6.4D-02,  6.9D-04, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    30      1.896438  1 Al dyz               36     -1.184315  1 Al dyz        
    34     -0.239805  1 Al dxz               28      0.217921  1 Al dxz        
    76      0.166324  3 H  pz                50     -0.161760  2 O  pz         
    18      0.052915  1 Al pz                63     -0.051584  2 O  dxz        
    65      0.050882  2 O  dyz               54     -0.044631  2 O  pz         

 Vector   46  Occ=0.000000D+00  E= 6.243049D-01
              MO Center=  4.2D-01, -7.5D-02, -1.9D-04, r^2= 2.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      3.679979  2 O  s                  6     -2.469804  1 Al s          
    16      1.150460  1 Al px                35      1.119007  1 Al dyy        
    48      1.100628  2 O  px                69     -1.041364  3 H  s          
    19      1.018184  1 Al px                29     -0.822950  1 Al dyy        
    31      0.801315  1 Al dzz               47     -0.799771  2 O  s          

 Vector   47  Occ=0.000000D+00  E= 6.647913D-01
              MO Center=  1.7D-02,  6.9D-03,  1.6D-04, r^2= 3.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.669040  1 Al s                 27     -1.519202  1 Al dxy        
    19     -1.326460  1 Al px                33      1.248121  1 Al dxy        
    48      1.093086  2 O  px                49     -1.092922  2 O  py         
    68      1.055215  3 H  s                 53      1.037266  2 O  py         
    52     -1.016445  2 O  px                51     -0.957916  2 O  s          

 Vector   48  Occ=0.000000D+00  E= 6.688032D-01
              MO Center=  2.4D-01, -6.7D-02, -5.0D-04, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    28      1.738460  1 Al dxz               34     -1.308237  1 Al dxz        
    54     -0.805901  2 O  pz                50      0.751481  2 O  pz         
    21      0.415633  1 Al pz                46     -0.349660  2 O  pz         
    63     -0.310034  2 O  dxz               30     -0.164273  1 Al dyz        
    36      0.134609  1 Al dyz               76     -0.116330  3 H  pz         

 Vector   49  Occ=0.000000D+00  E= 7.398165D-01
              MO Center= -3.7D-01, -5.7D-02, -1.7D-03, r^2= 3.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      5.426936  2 O  s                  6     -4.739850  1 Al s          
    47     -3.723490  2 O  s                 19      3.076938  1 Al px         
    23     -2.155283  1 Al px                69     -1.805598  3 H  s          
    52      1.699571  2 O  px                53      1.338156  2 O  py         
    48     -1.258132  2 O  px                43      1.129128  2 O  s          

 Vector   50  Occ=0.000000D+00  E= 8.399960D-01
              MO Center= -1.2D+00,  8.3D-01,  9.5D-03, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69     -2.753489  3 H  s                 47      2.512330  2 O  s          
    75      2.158256  3 H  py                 6      1.446434  1 Al s          
    68     -1.238724  3 H  s                 19     -1.048595  1 Al px         
    52     -0.920075  2 O  px                16     -0.873946  1 Al px         
    53      0.809432  2 O  py                23      0.735807  1 Al px         

 Vector   51  Occ=0.000000D+00  E= 1.011342D+00
              MO Center= -9.4D-01, -1.7D-02, -2.3D-03, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    63      1.751676  2 O  dxz               28      0.404637  1 Al dxz        
    34      0.397692  1 Al dxz               21      0.298862  1 Al pz         
    65      0.297902  2 O  dyz               18     -0.294901  1 Al pz         
    25     -0.250995  1 Al pz                54      0.193697  2 O  pz         
    50      0.138167  2 O  pz                36     -0.052896  1 Al dyz        

 Vector   52  Occ=0.000000D+00  E= 1.205298D+00
              MO Center= -1.1D+00,  1.8D-01,  2.1D-04, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    65      1.975859  2 O  dyz               76     -0.896028  3 H  pz         
    50      0.518658  2 O  pz                63     -0.359858  2 O  dxz        
    54      0.061456  2 O  pz                73      0.055475  3 H  pz         
    46     -0.052184  2 O  pz                18     -0.049721  1 Al pz         
    34      0.045910  1 Al dxz               36     -0.036170  1 Al dyz        

 Vector   53  Occ=0.000000D+00  E= 1.229474D+00
              MO Center= -1.0D+00,  2.1D-01,  7.7D-04, r^2= 1.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    62      1.884342  2 O  dxy               74     -0.937854  3 H  px         
    48      0.701815  2 O  px                 6      0.694934  1 Al s          
    69     -0.688508  3 H  s                 27      0.561682  1 Al dxy        
    51      0.469023  2 O  s                 68      0.368397  3 H  s          
    37     -0.361318  1 Al dzz               22     -0.257430  1 Al s          

 Vector   54  Occ=0.000000D+00  E= 1.297870D+00
              MO Center=  7.8D-01, -6.6D-02,  7.7D-04, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      8.677685  1 Al s                  5      8.268508  1 Al s          
    32     -4.310563  1 Al dxx               35     -4.181950  1 Al dyy        
    37     -4.191941  1 Al dzz                4     -3.086318  1 Al s          
    29     -2.825111  1 Al dyy               31     -2.826553  1 Al dzz        
    26     -2.776805  1 Al dxx               22     -2.359272  1 Al s          

 Vector   55  Occ=0.000000D+00  E= 1.523260D+00
              MO Center= -6.0D-01,  4.6D-02, -6.5D-04, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      3.330513  2 O  s                  5     -2.460771  1 Al s          
    48      1.578860  2 O  px                66     -1.257346  2 O  dzz        
    13      1.078174  1 Al px                43     -1.055650  2 O  s          
    69     -0.769660  3 H  s                 19     -0.751285  1 Al px         
    31      0.749816  1 Al dzz               29      0.736675  1 Al dyy        

 Vector   56  Occ=0.000000D+00  E= 1.722288D+00
              MO Center= -1.1D+00,  9.7D-02, -1.0D-03, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68     -7.338581  3 H  s                 47      6.821016  2 O  s          
    49      4.377626  2 O  py                75      3.010895  3 H  py         
    69      1.543460  3 H  s                 64      1.416338  2 O  dyy        
    51     -1.304047  2 O  s                 53     -1.197077  2 O  py         
    66     -1.125259  2 O  dzz               62     -0.880720  2 O  dxy        

 Vector   57  Occ=0.000000D+00  E= 2.063670D+00
              MO Center= -1.2D+00,  5.8D-01,  5.9D-03, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      3.158788  2 O  s                  6      1.715964  1 Al s          
    69     -1.605885  3 H  s                 61     -1.416792  2 O  dxx        
    67     -1.331428  3 H  s                 68      1.209612  3 H  s          
    19     -1.178123  1 Al px                66     -1.104582  2 O  dzz        
    23      1.047082  1 Al px                70      1.022704  3 H  s          

 Vector   58  Occ=0.000000D+00  E= 2.532267D+00
              MO Center= -1.1D+00, -7.0D-04, -2.5D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      7.921202  2 O  s                 51     -2.988577  2 O  s          
    64     -2.620203  2 O  dyy               66     -2.343319  2 O  dzz        
    61     -2.093045  2 O  dxx               69      1.360904  3 H  s          
    43     -1.136838  2 O  s                 68     -1.008464  3 H  s          
    67      0.798469  3 H  s                  6      0.728745  1 Al s          

 Vector   59  Occ=0.000000D+00  E= 3.178505D+00
              MO Center= -1.3D+00,  9.0D-01,  1.0D-02, r^2= 5.4D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    73      1.237839  3 H  pz                76     -0.717631  3 H  pz         
    65     -0.251398  2 O  dyz               54      0.203957  2 O  pz         
    46      0.170244  2 O  pz                42     -0.152883  2 O  pz         
    36      0.114688  1 Al dyz               63      0.079248  2 O  dxz        
    59      0.048783  2 O  dyz               34      0.043655  1 Al dxz        

 Vector   60  Occ=0.000000D+00  E= 3.271319D+00
              MO Center= -1.3D+00,  9.0D-01,  1.0D-02, r^2= 6.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    71      1.198071  3 H  px                47     -0.873664  2 O  s          
    74     -0.805156  3 H  px                72      0.404312  3 H  py         
    52      0.391538  2 O  px                33     -0.361362  1 Al dxy        
    19      0.325020  1 Al px                51      0.325289  2 O  s          
    62     -0.275248  2 O  dxy               75     -0.248923  3 H  py         

 Vector   61  Occ=0.000000D+00  E= 3.515811D+00
              MO Center= -1.2D+00,  6.4D-01,  6.6D-03, r^2= 9.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.486877  3 H  s                 72      1.166359  3 H  py         
    47     -1.115682  2 O  s                 64      0.943314  2 O  dyy        
    68     -0.840568  3 H  s                 49      0.657741  2 O  py         
    75     -0.637435  3 H  py                53     -0.559632  2 O  py         
    41      0.546282  2 O  py                 6     -0.445281  1 Al s          

 Vector   62  Occ=0.000000D+00  E= 4.340026D+00
              MO Center= -1.1D+00, -1.4D-02, -2.6D-03, r^2= 5.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      1.546767  2 O  pz                42     -1.263221  2 O  pz         
    50     -0.981387  2 O  pz                54      0.357576  2 O  pz         
    73     -0.189504  3 H  pz                76      0.154033  3 H  pz         
    21     -0.145023  1 Al pz                34     -0.093912  1 Al dxz        
    18      0.075719  1 Al pz                28     -0.047423  1 Al dxz        

 Vector   63  Occ=0.000000D+00  E= 4.452505D+00
              MO Center= -1.1D+00, -7.5D-03, -2.5D-03, r^2= 6.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      1.907222  2 O  s                 44     -1.644332  2 O  px         
    48      1.553891  2 O  px                40      1.244892  2 O  px         
     6      1.093451  1 Al s                 32     -0.756208  1 Al dxx        
    19     -0.742101  1 Al px                16      0.644803  1 Al px         
    23      0.542399  1 Al px                43     -0.483103  2 O  s          

 Vector   64  Occ=0.000000D+00  E= 5.136360D+00
              MO Center= -1.1D+00,  2.3D-01,  8.9D-04, r^2= 6.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    45      1.841039  2 O  py                68     -1.639177  3 H  s          
    64      1.175933  2 O  dyy               41     -1.165087  2 O  py         
    72      0.900879  3 H  py                62     -0.578138  2 O  dxy        
    75      0.554630  3 H  py                 5      0.521923  1 Al s          
    67     -0.439887  3 H  s                 44     -0.419493  2 O  px         

 Vector   65  Occ=0.000000D+00  E= 5.533558D+00
              MO Center=  7.2D-01, -5.4D-02,  8.0D-04, r^2= 9.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      4.851155  1 Al s                  6      3.340904  1 Al s          
     3     -2.593063  1 Al s                 26     -2.063096  1 Al dxx        
    29     -2.063100  1 Al dyy               31     -2.063177  1 Al dzz        
    37     -1.829285  1 Al dzz               32     -1.819906  1 Al dxx        
    35     -1.822379  1 Al dyy                4      1.441718  1 Al s          

 Vector   66  Occ=0.000000D+00  E= 6.095420D+00
              MO Center= -1.1D+00, -1.9D-02, -2.6D-03, r^2= 3.4D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    57      1.913799  2 O  dxz               63     -0.967529  2 O  dxz        
    59      0.419280  2 O  dyz               65     -0.211237  2 O  dyz        
    34     -0.201070  1 Al dxz               18      0.149909  1 Al pz         
    21     -0.145103  1 Al pz                25      0.116104  1 Al pz         
    50     -0.074637  2 O  pz                54     -0.072900  2 O  pz         

 Vector   67  Occ=0.000000D+00  E= 6.188032D+00
              MO Center= -1.1D+00, -1.9D-02, -2.7D-03, r^2= 3.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    59      1.934020  2 O  dyz               65     -1.111548  2 O  dyz        
    57     -0.425694  2 O  dxz               76      0.254826  3 H  pz         
    63      0.248548  2 O  dxz               50     -0.147219  2 O  pz         
    36      0.039950  1 Al dyz               58     -0.029635  2 O  dyy        
    60      0.028757  2 O  dzz               46      0.026774  2 O  pz         

 Vector   68  Occ=0.000000D+00  E= 6.192244D+00
              MO Center= -1.1D+00, -1.5D-02, -2.6D-03, r^2= 3.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    56      1.820970  2 O  dxy               62     -1.056849  2 O  dxy        
    60     -0.398791  2 O  dzz               58      0.364831  2 O  dyy        
    51     -0.294686  2 O  s                  5      0.249440  1 Al s          
    66      0.249363  2 O  dzz               74      0.247586  3 H  px         
     6      0.242371  1 Al s                 47     -0.215883  2 O  s          

 Vector   69  Occ=0.000000D+00  E= 6.331278D+00
              MO Center= -9.8D-01, -2.5D-02, -2.5D-03, r^2= 5.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      1.793431  2 O  s                 55     -0.975293  2 O  dxx        
    60      0.927719  2 O  dzz               66     -0.837196  2 O  dzz        
    16      0.582027  1 Al px                68     -0.566152  3 H  s          
    48      0.550999  2 O  px                51      0.481066  2 O  s          
    56      0.446803  2 O  dxy               32     -0.408095  1 Al dxx        

 Vector   70  Occ=0.000000D+00  E= 6.684689D+00
              MO Center= -1.1D+00, -6.0D-03, -2.4D-03, r^2= 4.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      2.321917  2 O  s                 68     -2.145434  3 H  s          
    49      1.541938  2 O  py                58     -1.133195  2 O  dyy        
    75      1.083472  3 H  py                64      0.883173  2 O  dyy        
    56      0.655414  2 O  dxy               61     -0.585174  2 O  dxx        
    62     -0.584727  2 O  dxy               55      0.562714  2 O  dxx        

 Vector   71  Occ=0.000000D+00  E= 7.107496D+00
              MO Center=  7.6D-01, -6.0D-02,  7.9D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.284314  1 Al pz                21     -1.198737  1 Al pz         
     9     -1.152208  1 Al pz                15     -0.937046  1 Al pz         
    25      0.838604  1 Al pz                18      0.833727  1 Al pz         
    57     -0.107542  2 O  dxz               63      0.101735  2 O  dxz        

 Vector   72  Occ=0.000000D+00  E= 7.120399D+00
              MO Center=  7.5D-01, -6.1D-02,  7.6D-04, r^2= 4.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.280710  1 Al py                20     -1.189569  1 Al py         
     8     -1.146498  1 Al py                14     -0.949597  1 Al py         
    17      0.851257  1 Al py                24      0.836268  1 Al py         
    68     -0.196084  3 H  s                 47      0.165630  2 O  s          
    56     -0.163347  2 O  dxy               69      0.153588  3 H  s          

 Vector   73  Occ=0.000000D+00  E= 7.358099D+00
              MO Center=  6.8D-01, -5.9D-02,  6.4D-04, r^2= 6.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      1.316692  1 Al px                13     -1.248052  1 Al px         
     7     -1.131543  1 Al px                19     -1.039708  1 Al px         
    16      0.868311  1 Al px                23      0.751100  1 Al px         
     5      0.639901  1 Al s                 47     -0.523469  2 O  s          
    48     -0.436801  2 O  px                61     -0.297266  2 O  dxx        

 Vector   74  Occ=0.000000D+00  E= 1.684274D+01
              MO Center= -1.1D+00, -2.7D-02, -2.8D-03, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      7.937630  2 O  s                 47      5.191760  2 O  s          
    55     -3.301845  2 O  dxx               58     -3.284058  2 O  dyy        
    60     -3.299688  2 O  dzz               61     -2.519808  2 O  dxx        
    66     -2.531841  2 O  dzz               64     -2.518058  2 O  dyy        
    39     -1.980045  2 O  s                 51     -1.581763  2 O  s          

 Vector   75  Occ=0.000000D+00  E= 6.517302D+01
              MO Center= -1.1D+00, -2.6D-02, -2.8D-03, r^2= 4.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      5.388063  2 O  s                 47      5.022007  2 O  s          
    39     -4.263656  2 O  s                 38      2.695528  2 O  s          
    55     -2.277608  2 O  dxx               58     -2.261714  2 O  dyy        
    60     -2.271654  2 O  dzz               64     -2.224234  2 O  dyy        
    66     -2.216160  2 O  dzz               61     -2.195840  2 O  dxx        

 Vector   76  Occ=0.000000D+00  E= 1.213320D+02
              MO Center=  7.6D-01, -6.0D-02,  8.0D-04, r^2= 4.6D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      1.878918  1 Al s                  1     -1.562560  1 Al s          
     3     -1.395532  1 Al s                  5      0.944532  1 Al s          
     4      0.667486  1 Al s                  6      0.626724  1 Al s          
    26     -0.437364  1 Al dxx               29     -0.430738  1 Al dyy        
    31     -0.430497  1 Al dzz               32     -0.356318  1 Al dxx        


 center of mass
 --------------
 x =   0.08782895 y =  -0.04288364 z =  -0.00043501

 moments of inertia (a.u.)
 ------------------
           3.518001642153           7.470482846681          -0.172234289211
           7.470482846681         127.185270310938          -0.035084837821
          -0.172234289211          -0.035084837821         130.701478007409

     Multipole analysis of the density
     ---------------------------------

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0      2.000000    -10.000000    -10.000000     22.000000

     1   1 0 0      2.689335      1.344668      1.344668      0.000000
     1   0 1 0      0.341584      0.170792      0.170792     -0.000000
     1   0 0 1      0.011920      0.005960      0.005960     -0.000000

     2   2 0 0      0.815190    -32.475278    -32.475278     65.765746
     2   1 1 0     -2.623263      1.649015      1.649015     -5.921292
     2   1 0 1     -0.019026     -0.038931     -0.038931      0.058836
     2   0 2 0     -5.671087     -4.525061     -4.525061      3.379036
     2   0 1 1      0.026142     -0.005175     -0.005175      0.036492
     2   0 0 2     -7.872890     -3.936778     -3.936778      0.000666


            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    20
           Alpha electrons :    10
            Beta electrons :    10
          Charge           :     2
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          This is a Direct SCF calculation.
          AO basis - number of functions:    76
                     number of shells:    32
          Convergence on energy requested:  1.00D-06
          Convergence on density requested:  1.00D-05
          Convergence on gradient requested:  5.00D-04

              XC Information
              --------------
          PerdewBurkeErnzerhof Exchange Functional  1.000          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          Al                  1.25       88          12.0       590
          O                   0.60       49          10.0       434
          H                   0.35       45          12.0       434
          Grid pruning is: on 
          Number of quadrature shells:   182
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        *** iters           *** iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho:  1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul:  1.00D-08



                            NWChem DFT Gradient Module
                            --------------------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  charge          =   2.00
  wavefunction    = closed shell



                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.436754  -0.114232   0.001507    0.047177   0.006734   0.000225
   2 O      -2.027000  -0.037906  -0.005050   -0.063350  -0.000497  -0.000184
   3 H      -2.461807   1.788268   0.020802    0.016172  -0.006237  -0.000041

                 ----------------------------------------
                 |  Time  |  1-e(secs)   |  2-e(secs)   |
                 ----------------------------------------
                 |  CPU   |       0.00   |       1.44   |
                 ----------------------------------------
                 |  WALL  |       0.00   |       1.74   |
                 ----------------------------------------
  no constraints, skipping    0.0000000000000000     

@ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@    0    -317.13223890  0.0D+00  0.04701  0.02891  0.00000  0.00000     20.6
                                                                    



                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value     Gradient
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       1.83339    0.04701
    2 Stretch                  2     3                       0.99348   -0.00980
    3 Bend                     1     2     3               104.65196   -0.01421

  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     

                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 Al                     6-311++G(2d,2p)             15       37   7s6p2d
 H                      6-311++G(2d,2p)              6       10   4s2p
 O                      6-311++G(2d,2p)             11       29   5s4p2d


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    20
           Alpha electrons :    10
            Beta electrons :    10
          Charge           :     2
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          This is a Direct SCF calculation.
          AO basis - number of functions:    76
                     number of shells:    32
          Convergence on energy requested:  1.00D-06
          Convergence on density requested:  1.00D-05
          Convergence on gradient requested:  5.00D-04

              XC Information
              --------------
          PerdewBurkeErnzerhof Exchange Functional  1.000          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          Al                  1.25       88          12.0       590
          O                   0.60       49          10.0       434
          H                   0.35       45          13.0       434
          Grid pruning is: on 
          Number of quadrature shells:   182
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        *** iters           *** iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho:  1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul:  1.00D-08


 Loading old vectors from job with title :

swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky

   Time after variat. SCF:     20.6
   Time prior to 1st pass:     20.6

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       62.26            62255786
          Stack Space remaining (MW):       62.26            62258668

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1   -317.1376771225 -3.55D+02  3.17D-03  1.04D-02    20.9
 d= 0,ls=0.0,diis     2   -317.1352429724  2.43D-03  2.85D-03  3.68D-02    21.3
 d= 0,ls=0.0,diis     3   -317.1363475332 -1.10D-03  1.50D-03  2.72D-02    21.7
 d= 0,ls=0.0,diis     4   -317.1396752246 -3.33D-03  2.39D-04  2.44D-04    22.1
 d= 0,ls=0.0,diis     5   -317.1397019777 -2.68D-05  7.99D-05  5.94D-05    22.6
 d= 0,ls=0.0,diis     6   -317.1397104471 -8.47D-06  4.72D-06  1.44D-07    23.0
 d= 0,ls=0.0,diis     7   -317.1397104652 -1.80D-08  6.75D-07  9.49D-09    23.4


         Total DFT energy =     -317.139710465156
      One electron energy =     -503.755044267375
           Coulomb energy =      175.254959508575
    Exchange-Corr. energy =      -26.792644530950
 Nuclear repulsion energy =       38.153018824594

 Numeric. integr. density =       20.000001207267

     Total iterative time =      2.8s



                       DFT Final Molecular Orbital Analysis
                       ------------------------------------

 Vector    1  Occ=2.000000D+00  E=-5.611092D+01
              MO Center=  7.5D-01, -8.5D-02,  4.2D-04, r^2= 5.5D-03
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      0.644166  1 Al s                  1      0.419331  1 Al s          

 Vector    2  Occ=2.000000D+00  E=-1.932137D+01
              MO Center= -1.0D+00, -4.0D-04, -2.3D-03, r^2= 1.5D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    38      0.553198  2 O  s                 39      0.462353  2 O  s          
    47      0.032088  2 O  s          

 Vector    3  Occ=2.000000D+00  E=-4.651597D+00
              MO Center=  7.6D-01, -8.7D-02,  4.1D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.555936  1 Al s                  4      0.557505  1 Al s          
     2     -0.294517  1 Al s                  1     -0.114875  1 Al s          

 Vector    4  Occ=2.000000D+00  E=-3.255559D+00
              MO Center=  7.5D-01, -8.4D-02,  4.4D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      0.671821  1 Al py                 8      0.433265  1 Al py         
    10      0.050700  1 Al px                14      0.049068  1 Al py         
     7      0.032644  1 Al px         

 Vector    5  Occ=2.000000D+00  E=-3.254248D+00
              MO Center=  7.5D-01, -8.5D-02,  4.2D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      0.673714  1 Al pz                 9      0.434593  1 Al pz         
    15      0.048977  1 Al pz         

 Vector    6  Occ=2.000000D+00  E=-3.250867D+00
              MO Center=  7.5D-01, -8.5D-02,  4.1D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      0.670969  1 Al px                 7      0.433440  1 Al px         
    11     -0.050447  1 Al py                13      0.049836  1 Al px         
     8     -0.032628  1 Al py         

 Vector    7  Occ=2.000000D+00  E=-1.420885D+00
              MO Center= -9.5D-01,  1.5D-01,  1.6D-04, r^2= 5.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      0.563690  2 O  s                 47      0.377381  2 O  s          
    39     -0.185785  2 O  s                 38     -0.122095  2 O  s          
    67      0.092651  3 H  s                 45      0.069671  2 O  py         
    68      0.058629  3 H  s                  5      0.057980  1 Al s          
    48      0.052023  2 O  px                13     -0.046223  1 Al px         

 Vector    8  Occ=2.000000D+00  E=-9.648414D-01
              MO Center= -8.1D-01,  7.4D-02, -7.1D-04, r^2= 9.8D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.290497  1 Al s                 44      0.262292  2 O  px         
    45     -0.253973  2 O  py                48      0.206723  2 O  px         
    68     -0.179268  3 H  s                 40      0.176750  2 O  px         
    41     -0.175373  2 O  py                49     -0.169783  2 O  py         
    67     -0.148897  3 H  s                  4     -0.135467  1 Al s          

 Vector    9  Occ=2.000000D+00  E=-8.579262D-01
              MO Center= -6.5D-01,  3.9D-02, -8.5D-04, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.417993  1 Al s                 45      0.275740  2 O  py         
    49      0.232387  2 O  py                44      0.224810  2 O  px         
    43     -0.215873  2 O  s                 41      0.191620  2 O  py         
    48      0.178846  2 O  px                 4     -0.171342  1 Al s          
    40      0.151480  2 O  px                47     -0.145347  2 O  s          

 Vector   10  Occ=2.000000D+00  E=-7.982623D-01
              MO Center= -8.9D-01,  1.8D-02, -1.7D-03, r^2= 7.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      0.432357  2 O  pz                50      0.380229  2 O  pz         
    42      0.295642  2 O  pz                15      0.112683  1 Al pz         
    18      0.103750  1 Al pz                34     -0.091334  1 Al dxz        
    28     -0.055100  1 Al dxz               12     -0.051440  1 Al pz         
    63      0.046967  2 O  dxz                9     -0.033371  1 Al pz         

 Vector   11  Occ=0.000000D+00  E=-7.709700D-01
              MO Center=  7.0D-01, -1.3D-01, -3.1D-04, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.692586  1 Al s                 13      0.247204  1 Al px         
    44     -0.243059  2 O  px                 4     -0.236735  1 Al s          
    48     -0.216990  2 O  px                 3     -0.163464  1 Al s          
    40     -0.162891  2 O  px                 6      0.160220  1 Al s          
    16      0.134902  1 Al px                10     -0.105593  1 Al px         

 Vector   12  Occ=0.000000D+00  E=-5.848467D-01
              MO Center=  8.2D-01, -5.0D-02,  1.1D-03, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      0.625464  1 Al py                14      0.460412  1 Al py         
    11     -0.188441  1 Al py                 8     -0.124442  1 Al py         
    33      0.098271  1 Al dxy               45     -0.094564  2 O  py         
    49     -0.077908  2 O  py                68     -0.064402  3 H  s          
    41     -0.063572  2 O  py                48     -0.051952  2 O  px         

 Vector   13  Occ=0.000000D+00  E=-5.763046D-01
              MO Center=  8.1D-01, -7.4D-02,  7.1D-04, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.621203  1 Al pz                15      0.453696  1 Al pz         
    12     -0.184916  1 Al pz                46     -0.147062  2 O  pz         
    50     -0.140888  2 O  pz                34      0.133724  1 Al dxz        
     9     -0.122180  1 Al pz                42     -0.100008  2 O  pz         
    28      0.062327  1 Al dxz               21      0.045026  1 Al pz         

 Vector   14  Occ=0.000000D+00  E=-4.886247D-01
              MO Center=  6.4D-01,  2.5D-02,  1.8D-03, r^2= 3.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      0.693500  1 Al px                 6     -0.379405  1 Al s          
    47      0.363992  2 O  s                 51      0.348194  2 O  s          
    13      0.316591  1 Al px                19      0.279737  1 Al px         
     5     -0.236904  1 Al s                 32      0.224435  1 Al dxx        
    69     -0.212516  3 H  s                 43      0.201498  2 O  s          

 Vector   15  Occ=0.000000D+00  E=-3.700685D-01
              MO Center= -8.2D-01,  9.7D-01,  1.2D-02, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.187510  3 H  s                 47     -0.520094  2 O  s          
    68      0.427255  3 H  s                  5     -0.381009  1 Al s          
    51     -0.357757  2 O  s                 49     -0.309727  2 O  py         
    53     -0.293980  2 O  py                70      0.285951  3 H  s          
    37     -0.261530  1 Al dzz               52      0.225923  2 O  px         

 Vector   16  Occ=0.000000D+00  E=-3.054091D-01
              MO Center=  9.7D-01, -5.6D-02,  1.3D-03, r^2= 6.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22      1.012987  1 Al s                 51      1.012676  2 O  s          
     5     -0.869350  1 Al s                 69     -0.834550  3 H  s          
    35     -0.494986  1 Al dyy               53      0.467226  2 O  py         
    37      0.458946  1 Al dzz               16      0.196341  1 Al px         
    19      0.170328  1 Al px                 4      0.142358  1 Al s          

 Vector   17  Occ=0.000000D+00  E=-2.988837D-01
              MO Center=  7.2D-01, -5.4D-02,  8.2D-04, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    36      1.544853  1 Al dyz               30      0.312924  1 Al dyz        
    34     -0.095172  1 Al dxz               50     -0.077337  2 O  pz         
    54      0.064857  2 O  pz                76      0.055438  3 H  pz         
    25      0.037046  1 Al pz                46     -0.029212  2 O  pz         
    21     -0.027486  1 Al pz                65      0.026274  2 O  dyz        

 Vector   18  Occ=0.000000D+00  E=-2.934380D-01
              MO Center=  8.4D-01, -1.9D-01, -8.6D-04, r^2= 5.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      0.910583  2 O  s                 22     -0.700777  1 Al s          
     5      0.661124  1 Al s                  6     -0.656841  1 Al s          
    35     -0.565104  1 Al dyy               37      0.484229  1 Al dzz        
    47     -0.371451  2 O  s                 53      0.341495  2 O  py         
    23     -0.259356  1 Al px                69     -0.220315  3 H  s          

 Vector   19  Occ=0.000000D+00  E=-2.815852D-01
              MO Center=  6.5D-01, -4.6D-02,  7.7D-04, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    33      1.404452  1 Al dxy               69      0.658759  3 H  s          
    51     -0.646219  2 O  s                 53     -0.638434  2 O  py         
    22      0.502403  1 Al s                 70     -0.461921  3 H  s          
    20      0.427812  1 Al py                23     -0.402460  1 Al px         
    49      0.340134  2 O  py                27      0.297459  1 Al dxy        

 Vector   20  Occ=0.000000D+00  E=-2.661785D-01
              MO Center=  4.7D-01, -8.6D-02, -2.2D-04, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      1.407859  1 Al dxz               21      0.545038  1 Al pz         
    54     -0.489463  2 O  pz                50      0.398354  2 O  pz         
    25     -0.336779  1 Al pz                28      0.286290  1 Al dxz        
    46      0.177245  2 O  pz                42      0.136857  2 O  pz         
    36      0.119358  1 Al dyz               18     -0.098989  1 Al pz         

 Vector   21  Occ=0.000000D+00  E=-2.454415D-01
              MO Center=  5.2D-01, -8.1D-02, -4.5D-05, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    25      0.701081  1 Al pz                18     -0.386726  1 Al pz         
    15     -0.370272  1 Al pz                21      0.363115  1 Al pz         
    34      0.199576  1 Al dxz               54      0.193878  2 O  pz         
    12      0.104313  1 Al pz                36     -0.077391  1 Al dyz        
     9      0.067454  1 Al pz                50     -0.037754  2 O  pz         

 Vector   22  Occ=0.000000D+00  E=-2.419499D-01
              MO Center=  2.2D-01, -3.3D-01, -4.3D-03, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     -0.729636  2 O  s                 24      0.699668  1 Al py         
     6      0.588566  1 Al s                 23      0.577601  1 Al px         
    19     -0.512897  1 Al px                47      0.412995  2 O  s          
    14     -0.330283  1 Al py                20      0.316918  1 Al py         
    17     -0.297478  1 Al py                70     -0.226871  3 H  s          

 Vector   23  Occ=0.000000D+00  E=-2.127100D-01
              MO Center=  8.3D-01, -1.3D-01, -1.5D-04, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    23     -1.473081  1 Al px                22      1.361397  1 Al s          
     6     -0.818423  1 Al s                 69     -0.811375  3 H  s          
    70     -0.687650  3 H  s                 24      0.643102  1 Al py         
    51      0.545514  2 O  s                 16      0.489608  1 Al px         
    13      0.300547  1 Al px                47      0.254582  2 O  s          

 Vector   24  Occ=0.000000D+00  E=-1.827654D-01
              MO Center= -1.2D+00,  2.6D-01,  1.1D-03, r^2= 9.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      1.727149  2 O  s                 19      1.543325  1 Al px         
    70      1.511671  3 H  s                  6     -1.353009  1 Al s          
    69     -1.257449  3 H  s                  5      0.686260  1 Al s          
    22     -0.648431  1 Al s                 52     -0.540125  2 O  px         
    47     -0.449461  2 O  s                 16     -0.435681  1 Al px         

 Vector   25  Occ=0.000000D+00  E=-1.430255D-01
              MO Center= -7.1D-01,  3.8D-01,  4.0D-03, r^2= 9.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      3.452111  2 O  s                 19      2.268821  1 Al px         
    47     -2.152209  2 O  s                 23     -1.790294  1 Al px         
    70     -1.716232  3 H  s                  6     -1.647196  1 Al s          
    20      1.008025  1 Al py                22      0.708078  1 Al s          
    52      0.684672  2 O  px                33     -0.628727  1 Al dxy        

 Vector   26  Occ=0.000000D+00  E=-1.378432D-01
              MO Center= -5.7D-01,  2.6D-02, -8.9D-04, r^2= 7.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    54      1.570455  2 O  pz                34      1.163648  1 Al dxz        
    21     -1.121365  1 Al pz                28      0.227151  1 Al dxz        
    25      0.205948  1 Al pz                50     -0.206316  2 O  pz         
    18     -0.197298  1 Al pz                15      0.104553  1 Al pz         
    76      0.087414  3 H  pz                36     -0.082527  1 Al dyz        

 Vector   27  Occ=0.000000D+00  E=-1.157031D-01
              MO Center=  2.0D+00, -5.5D-03,  4.4D-03, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.746321  1 Al s                 19      3.804739  1 Al px         
    23     -3.708229  1 Al px                22     -2.243348  1 Al s          
    51     -1.339857  2 O  s                  5     -1.328561  1 Al s          
    52     -1.174623  2 O  px                16     -0.759331  1 Al px         
    70     -0.743756  3 H  s                 32     -0.721905  1 Al dxx        

 Vector   28  Occ=0.000000D+00  E=-1.073692D-01
              MO Center= -5.0D-01, -3.1D-01, -5.7D-03, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      3.665047  2 O  s                 20     -3.132452  1 Al py         
    22     -3.100375  1 Al s                 24      2.338183  1 Al py         
    52      2.001033  2 O  px                70      1.923810  3 H  s          
     6      1.688910  1 Al s                 19      1.394477  1 Al px         
     5     -1.305429  1 Al s                 69     -1.217505  3 H  s          

 Vector   29  Occ=0.000000D+00  E=-1.019951D-01
              MO Center=  7.4D-01, -8.7D-02,  3.6D-04, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.930599  1 Al pz                25     -6.234889  1 Al pz         
    18     -0.787506  1 Al pz                15     -0.318430  1 Al pz         
    34     -0.129126  1 Al dxz               54     -0.113932  2 O  pz         
    20     -0.101797  1 Al py                24      0.091583  1 Al py         
    12      0.089615  1 Al pz                 9      0.060638  1 Al pz         

 Vector   30  Occ=0.000000D+00  E=-9.907399D-02
              MO Center=  8.2D-01,  2.2D-01,  5.1D-03, r^2= 1.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      5.976846  1 Al py                24     -5.865619  1 Al py         
    51      2.614648  2 O  s                 69     -1.886771  3 H  s          
    22     -1.868253  1 Al s                 70      1.851122  3 H  s          
    52      0.993735  2 O  px                17     -0.893189  1 Al py         
    53      0.856331  2 O  py                 5     -0.589805  1 Al s          

 Vector   31  Occ=0.000000D+00  E=-8.089245D-02
              MO Center= -7.9D-01, -1.1D-01, -3.4D-03, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    19      6.002469  1 Al px                23     -5.098798  1 Al px         
     6     -4.841900  1 Al s                 69      3.623102  3 H  s          
    53     -2.390195  2 O  py                51     -1.965854  2 O  s          
    22      1.766477  1 Al s                 52      1.712908  2 O  px         
     5      1.182642  1 Al s                 20      0.854640  1 Al py         

 Vector   32  Occ=0.000000D+00  E=-7.382807D-02
              MO Center= -8.1D-02, -3.2D-01, -4.9D-03, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.762559  1 Al s                 23      5.568762  1 Al px         
    51     -5.540327  2 O  s                 19     -5.223145  1 Al px         
    22     -4.139936  1 Al s                 69      3.224341  3 H  s          
    53     -3.100632  2 O  py                70      2.837978  3 H  s          
    20      2.597294  1 Al py                24     -2.405490  1 Al py         

 Vector   33  Occ=0.000000D+00  E= 3.887685D-02
              MO Center= -5.9D-02,  1.2D-01,  1.6D-03, r^2= 6.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      9.806395  2 O  s                  6     -8.865833  1 Al s          
    19      4.814798  1 Al px                16      3.294270  1 Al px         
    23     -3.091623  1 Al px                52      2.824373  2 O  px         
    69     -2.835589  3 H  s                 32     -1.741142  1 Al dxx        
    22      1.227986  1 Al s                 35      1.076119  1 Al dyy        

 Vector   34  Occ=0.000000D+00  E= 1.150983D-01
              MO Center= -1.3D+00,  9.1D-01,  1.0D-02, r^2= 6.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.087210  1 Al s                 69     -4.661724  3 H  s          
    19     -3.061494  1 Al px                51     -3.022057  2 O  s          
    16     -2.716666  1 Al px                23      2.667777  1 Al px         
    52     -2.427340  2 O  px                70      2.149204  3 H  s          
    22     -1.854051  1 Al s                 68      1.788686  3 H  s          

 Vector   35  Occ=0.000000D+00  E= 2.341850D-01
              MO Center=  1.0D-01,  8.0D-02,  1.4D-03, r^2= 7.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      4.911371  1 Al px                19     -4.585243  1 Al px         
    23      3.805318  1 Al px                51      3.476015  2 O  s          
    20      2.757689  1 Al py                24     -2.295106  1 Al py         
    47      2.250416  2 O  s                 52      2.040939  2 O  px         
    32     -1.921515  1 Al dxx               69     -1.768873  3 H  s          

 Vector   36  Occ=0.000000D+00  E= 2.415967D-01
              MO Center= -1.3D+00,  7.0D-01,  7.5D-03, r^2= 1.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    76      1.144995  3 H  pz                21     -0.617967  1 Al pz         
    25      0.559399  1 Al pz                54     -0.543703  2 O  pz         
    18      0.522519  1 Al pz                34     -0.369668  1 Al dxz        
    50     -0.325215  2 O  pz                30     -0.201998  1 Al dyz        
    65      0.174976  2 O  dyz               15     -0.152132  1 Al pz         

 Vector   37  Occ=0.000000D+00  E= 2.587452D-01
              MO Center=  1.1D+00,  5.5D-01,  1.1D-02, r^2= 7.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.487226  1 Al s                 20      5.114534  1 Al py         
    24     -3.749852  1 Al py                17     -2.555361  1 Al py         
    16     -2.247370  1 Al px                19      2.247144  1 Al px         
    22     -1.770157  1 Al s                 14      1.459648  1 Al py         
    23     -1.426328  1 Al px                37     -1.350802  1 Al dzz        

 Vector   38  Occ=0.000000D+00  E= 2.626809D-01
              MO Center=  7.9D-01, -8.3D-02,  6.7D-04, r^2= 7.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.280389  1 Al pz                25     -4.490085  1 Al pz         
    18     -3.298426  1 Al pz                15      1.869106  1 Al pz         
    12     -0.261917  1 Al pz                 9     -0.149757  1 Al pz         
    54     -0.147416  2 O  pz                50      0.113979  2 O  pz         
    76      0.099585  3 H  pz                20     -0.092423  1 Al py         

 Vector   39  Occ=0.000000D+00  E= 2.633686D-01
              MO Center=  8.5D-01, -8.9D-01, -1.1D-02, r^2= 7.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6     10.102911  1 Al s                 32     -3.692875  1 Al dxx        
    22     -3.546859  1 Al s                 35     -3.112339  1 Al dyy        
    37     -3.120244  1 Al dzz               20     -2.552965  1 Al py         
    24      1.646293  1 Al py                17      1.485563  1 Al py         
     4     -1.139048  1 Al s                 14     -0.828157  1 Al py         

 Vector   40  Occ=0.000000D+00  E= 3.640163D-01
              MO Center= -8.6D-01,  5.7D-01,  6.5D-03, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      2.841150  1 Al s                 19     -2.347624  1 Al px         
    23      1.532527  1 Al px                16      1.222697  1 Al px         
    74      1.143602  3 H  px                17     -1.104904  1 Al py         
    20      1.108093  1 Al py                32     -1.032533  1 Al dxx        
    53      0.968086  2 O  py                52     -0.952881  2 O  px         

 Vector   41  Occ=0.000000D+00  E= 4.200082D-01
              MO Center= -4.2D-01,  1.0D-01,  5.6D-04, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      5.177077  2 O  s                 49      3.213655  2 O  py         
    68     -2.729873  3 H  s                  6      2.008891  1 Al s          
    51     -1.740549  2 O  s                 75      1.462702  3 H  py         
    23      1.314693  1 Al px                19     -1.291027  1 Al px         
    33      1.287016  1 Al dxy               22     -1.265410  1 Al s          

 Vector   42  Occ=0.000000D+00  E= 5.113722D-01
              MO Center= -4.6D-01, -7.1D-02, -2.0D-03, r^2= 2.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    50      1.736834  2 O  pz                34      1.103633  1 Al dxz        
    28     -0.786112  1 Al dxz               46     -0.718653  2 O  pz         
    54     -0.626540  2 O  pz                18     -0.287175  1 Al pz         
    42     -0.233911  2 O  pz                21      0.232701  1 Al pz         
    30      0.202689  1 Al dyz               76     -0.189846  3 H  pz         

 Vector   43  Occ=0.000000D+00  E= 5.140500D-01
              MO Center= -8.6D-01, -3.3D-01, -6.8D-03, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      7.346636  2 O  s                 51     -2.968332  2 O  s          
    43     -2.491570  2 O  s                 64     -1.195771  2 O  dyy        
    66     -1.123663  2 O  dzz               61     -1.078395  2 O  dxx        
    69      1.037654  3 H  s                 16      0.957786  1 Al px         
    32     -0.878289  1 Al dxx                6     -0.740436  1 Al s          

 Vector   44  Occ=0.000000D+00  E= 6.101427D-01
              MO Center=  7.4D-01, -8.7D-02,  3.6D-04, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    30      1.887312  1 Al dyz               36     -1.169584  1 Al dyz        
    34     -0.307007  1 Al dxz               28      0.285371  1 Al dxz        
    76      0.154502  3 H  pz                50     -0.140622  2 O  pz         
    54     -0.073017  2 O  pz                63     -0.071763  2 O  dxz        
    18      0.057637  1 Al pz                65      0.056894  2 O  dyz        

 Vector   45  Occ=0.000000D+00  E= 6.150182D-01
              MO Center=  4.4D-01, -6.7D-02,  3.1D-06, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.407450  1 Al s                 48     -1.366275  2 O  px         
    37     -1.098384  1 Al dzz               16     -0.959978  1 Al px         
    47     -0.914328  2 O  s                  5      0.874478  1 Al s          
    29     -0.857568  1 Al dyy               31      0.782363  1 Al dzz        
    69     -0.659825  3 H  s                 32      0.617666  1 Al dxx        

 Vector   46  Occ=0.000000D+00  E= 6.329330D-01
              MO Center=  2.7D-02, -1.0D-01, -1.5D-03, r^2= 3.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.781409  2 O  s                  6     -4.195940  1 Al s          
    16      2.083817  1 Al px                48      2.041208  2 O  px         
    19      1.632987  1 Al px                 5     -1.513671  1 Al s          
    35      1.383164  1 Al dyy               32     -1.134226  1 Al dxx        
    23     -1.072157  1 Al px                26      0.875413  1 Al dxx        

 Vector   47  Occ=0.000000D+00  E= 6.665376D-01
              MO Center=  1.5D-01, -7.5D-02, -7.6D-04, r^2= 2.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    28      1.676189  1 Al dxz               34     -1.289537  1 Al dxz        
    54     -0.854789  2 O  pz                50      0.806349  2 O  pz         
    21      0.477238  1 Al pz                63     -0.404559  2 O  dxz        
    46     -0.371178  2 O  pz                30     -0.234578  1 Al dyz        
    36      0.187674  1 Al dyz               25     -0.143113  1 Al pz         

 Vector   48  Occ=0.000000D+00  E= 6.758400D-01
              MO Center= -1.3D-01, -3.2D-02, -7.7D-04, r^2= 3.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      2.635356  1 Al s                 19     -1.985552  1 Al px         
    48      1.590150  2 O  px                51     -1.401178  2 O  s          
    27     -1.290351  1 Al dxy               52     -1.296159  2 O  px         
    47      1.107307  2 O  s                 23      1.083675  1 Al px         
    49     -1.082426  2 O  py                53      1.066510  2 O  py         

 Vector   49  Occ=0.000000D+00  E= 7.386773D-01
              MO Center= -2.8D-01, -5.0D-02, -1.4D-03, r^2= 3.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.881241  2 O  s                  6     -4.262682  1 Al s          
    47     -3.530184  2 O  s                 19      2.704106  1 Al px         
    69     -2.007521  3 H  s                 23     -1.977601  1 Al px         
    53      1.631669  2 O  py                27     -1.160630  1 Al dxy        
    48     -1.161579  2 O  px                33      1.113199  1 Al dxy        

 Vector   50  Occ=0.000000D+00  E= 8.305473D-01
              MO Center= -1.3D+00,  8.5D-01,  9.7D-03, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      2.794964  3 H  s                 47     -2.423772  2 O  s          
    75     -2.068869  3 H  py                 6     -1.796472  1 Al s          
    19      1.146881  1 Al px                68      1.142714  3 H  s          
    52      1.045806  2 O  px                16      0.941289  1 Al px         
    23     -0.834061  1 Al px                74      0.830182  3 H  px         

 Vector   51  Occ=0.000000D+00  E= 1.024373D+00
              MO Center= -8.5D-01,  8.3D-03, -1.8D-03, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    63      1.674133  2 O  dxz               65      0.547612  2 O  dyz        
    28      0.543626  1 Al dxz               34      0.320522  1 Al dxz        
    21      0.260880  1 Al pz                18     -0.257762  1 Al pz         
    50      0.234128  2 O  pz                25     -0.215511  1 Al pz         
    54      0.155030  2 O  pz                76     -0.110070  3 H  pz         

 Vector   52  Occ=0.000000D+00  E= 1.193145D+00
              MO Center= -1.1D+00,  1.9D-01,  4.3D-04, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    65      1.896493  2 O  dyz               76     -0.871912  3 H  pz         
    63     -0.619150  2 O  dxz               50      0.484023  2 O  pz         
    28     -0.128603  1 Al dxz               54      0.074410  2 O  pz         
    34      0.072802  1 Al dxz               36     -0.066447  1 Al dyz        
    18     -0.065854  1 Al pz                73      0.055938  3 H  pz         

 Vector   53  Occ=0.000000D+00  E= 1.215748D+00
              MO Center= -9.5D-01,  2.4D-01,  1.4D-03, r^2= 1.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    62      1.700899  2 O  dxy               51      1.130918  2 O  s          
    48      0.975844  2 O  px                69     -0.878585  3 H  s          
    74     -0.880625  3 H  px                47      0.694999  2 O  s          
     6      0.657124  1 Al s                 27      0.659669  1 Al dxy        
    32     -0.607343  1 Al dxx               66     -0.489486  2 O  dzz        

 Vector   54  Occ=0.000000D+00  E= 1.300157D+00
              MO Center=  7.8D-01, -9.2D-02,  3.9D-04, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      8.535909  1 Al s                  5      8.427124  1 Al s          
    32     -4.336375  1 Al dxx               35     -4.189170  1 Al dyy        
    37     -4.192770  1 Al dzz                4     -3.115781  1 Al s          
    29     -2.876622  1 Al dyy               31     -2.883979  1 Al dzz        
    26     -2.703794  1 Al dxx               22     -2.313044  1 Al s          

 Vector   55  Occ=0.000000D+00  E= 1.599096D+00
              MO Center= -6.3D-01,  6.7D-02, -4.1D-04, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      3.684380  2 O  s                  5     -1.952266  1 Al s          
    48      1.674692  2 O  px                66     -1.274872  2 O  dzz        
    13      1.215643  1 Al px                43     -1.132982  2 O  s          
    69     -0.887988  3 H  s                 64     -0.878122  2 O  dyy        
    19     -0.847908  1 Al px                23      0.656979  1 Al px         

 Vector   56  Occ=0.000000D+00  E= 1.724415D+00
              MO Center= -1.1D+00,  1.1D-01, -7.7D-04, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68     -7.027937  3 H  s                 47      6.738923  2 O  s          
    49      4.253790  2 O  py                75      2.905615  3 H  py         
    62     -1.351714  2 O  dxy               64      1.293374  2 O  dyy        
    69      1.299066  3 H  s                 51     -1.180583  2 O  s          
    66     -1.163770  2 O  dzz               48     -1.153811  2 O  px         

 Vector   57  Occ=0.000000D+00  E= 2.069156D+00
              MO Center= -1.2D+00,  6.1D-01,  6.4D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      2.224972  2 O  s                 68      1.684178  3 H  s          
    69     -1.622909  3 H  s                  6      1.568048  1 Al s          
    67     -1.363016  3 H  s                 61     -1.325628  2 O  dxx        
    19     -1.092058  1 Al px                23      0.977321  1 Al px         
    70      0.980858  3 H  s                 66     -0.886502  2 O  dzz        

 Vector   58  Occ=0.000000D+00  E= 2.532128D+00
              MO Center= -1.1D+00,  2.2D-02, -2.0D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      8.190846  2 O  s                 51     -2.925719  2 O  s          
    64     -2.622854  2 O  dyy               66     -2.392903  2 O  dzz        
    61     -2.165485  2 O  dxx               69      1.293316  3 H  s          
    43     -1.189567  2 O  s                 68     -0.954588  3 H  s          
    19     -0.828671  1 Al px                 6      0.816724  1 Al s          

 Vector   59  Occ=0.000000D+00  E= 3.187983D+00
              MO Center= -1.3D+00,  9.1D-01,  1.0D-02, r^2= 5.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    73      1.238217  3 H  pz                76     -0.731525  3 H  pz         
    54      0.226254  2 O  pz                65     -0.213861  2 O  dyz        
    46      0.170427  2 O  pz                42     -0.150581  2 O  pz         
    63      0.108264  2 O  dxz               36      0.104745  1 Al dyz        
    34      0.082817  1 Al dxz               18     -0.051338  1 Al pz         

 Vector   60  Occ=0.000000D+00  E= 3.273001D+00
              MO Center= -1.3D+00,  9.0D-01,  1.0D-02, r^2= 6.4D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    71      1.136095  3 H  px                74     -0.764751  3 H  px         
    47     -0.629203  2 O  s                 72      0.542229  3 H  py         
     6     -0.537959  1 Al s                 52      0.505097  2 O  px         
    51      0.442376  2 O  s                 19      0.399649  1 Al px         
    75     -0.357248  3 H  py                33     -0.326576  1 Al dxy        

 Vector   61  Occ=0.000000D+00  E= 3.496572D+00
              MO Center= -1.3D+00,  6.4D-01,  6.6D-03, r^2= 9.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.499960  3 H  s                 47     -1.333164  2 O  s          
    72      1.101122  3 H  py                64      0.934231  2 O  dyy        
    68     -0.817327  3 H  s                 49      0.655185  2 O  py         
    75     -0.605302  3 H  py                53     -0.592277  2 O  py         
     6     -0.560318  1 Al s                 41      0.544418  2 O  py         

 Vector   62  Occ=0.000000D+00  E= 4.341126D+00
              MO Center= -1.0D+00,  4.9D-03, -2.2D-03, r^2= 5.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      1.548907  2 O  pz                42     -1.263961  2 O  pz         
    50     -0.994027  2 O  pz                54      0.355448  2 O  pz         
    73     -0.184524  3 H  pz                21     -0.165991  1 Al pz         
    76      0.156465  3 H  pz                34     -0.115271  1 Al dxz        
    18      0.089802  1 Al pz                28     -0.043617  1 Al dxz        

 Vector   63  Occ=0.000000D+00  E= 4.448294D+00
              MO Center= -1.0D+00,  1.7D-02, -2.0D-03, r^2= 6.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      1.920329  2 O  s                 44     -1.595707  2 O  px         
    48      1.584232  2 O  px                40      1.208315  2 O  px         
     6      0.997042  1 Al s                 32     -0.873933  1 Al dxx        
    16      0.827867  1 Al px                19     -0.712575  1 Al px         
    23      0.545614  1 Al px                43     -0.499708  2 O  s          

 Vector   64  Occ=0.000000D+00  E= 5.101669D+00
              MO Center= -1.1D+00,  2.4D-01,  1.2D-03, r^2= 7.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    45      1.721259  2 O  py                68     -1.389343  3 H  s          
    41     -1.118914  2 O  py                64      1.014834  2 O  dyy        
    72      0.858830  3 H  py                62     -0.734429  2 O  dxy        
     5      0.656832  1 Al s                 44     -0.588912  2 O  px         
     3     -0.420108  1 Al s                 75      0.421134  3 H  py         

 Vector   65  Occ=0.000000D+00  E= 5.551890D+00
              MO Center=  7.0D-01, -7.4D-02,  4.6D-04, r^2= 9.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      4.813583  1 Al s                  6      3.270880  1 Al s          
     3     -2.582928  1 Al s                 26     -2.065261  1 Al dxx        
    29     -2.043359  1 Al dyy               31     -2.045234  1 Al dzz        
    35     -1.803392  1 Al dyy               37     -1.808610  1 Al dzz        
    32     -1.790440  1 Al dxx                4      1.446840  1 Al s          

 Vector   66  Occ=0.000000D+00  E= 6.100904D+00
              MO Center= -1.0D+00,  8.9D-04, -2.2D-03, r^2= 3.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    57      1.816157  2 O  dxz               63     -0.921111  2 O  dxz        
    59      0.735765  2 O  dyz               65     -0.374208  2 O  dyz        
    34     -0.196150  1 Al dxz               18      0.145670  1 Al pz         
    21     -0.134905  1 Al pz                25      0.108708  1 Al pz         
    50     -0.099337  2 O  pz                54     -0.072640  2 O  pz         

 Vector   67  Occ=0.000000D+00  E= 6.181811D+00
              MO Center= -1.0D+00,  7.7D-03, -2.1D-03, r^2= 3.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    56      1.623516  2 O  dxy               62     -0.923116  2 O  dxy        
    60     -0.612510  2 O  dzz               51     -0.545599  2 O  s          
    58      0.481900  2 O  dyy               47     -0.406769  2 O  s          
    66      0.387548  2 O  dzz                6      0.360225  1 Al s          
     5      0.331697  1 Al s                 48     -0.262112  2 O  px         

 Vector   68  Occ=0.000000D+00  E= 6.185275D+00
              MO Center= -1.0D+00, -6.8D-04, -2.3D-03, r^2= 3.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    59      1.834938  2 O  dyz               65     -1.049600  2 O  dyz        
    57     -0.743974  2 O  dxz               63      0.427927  2 O  dxz        
    76      0.236060  3 H  pz                50     -0.122678  2 O  pz         
    36      0.047060  1 Al dyz               21      0.037793  1 Al pz         
    34      0.033458  1 Al dxz               28      0.031995  1 Al dxz        

 Vector   69  Occ=0.000000D+00  E= 6.392478D+00
              MO Center= -9.6D-01, -7.8D-03, -2.2D-03, r^2= 4.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      2.043790  2 O  s                 55     -0.974472  2 O  dxx        
    60      0.847452  2 O  dzz               66     -0.842760  2 O  dzz        
    56      0.752296  2 O  dxy               68     -0.606206  3 H  s          
    48      0.550107  2 O  px                16      0.543586  1 Al px         
    62     -0.500747  2 O  dxy               43     -0.442293  2 O  s          

 Vector   70  Occ=0.000000D+00  E= 6.670383D+00
              MO Center= -1.0D+00,  5.5D-03, -2.2D-03, r^2= 4.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68     -2.065271  3 H  s                 47      1.990661  2 O  s          
    49      1.474119  2 O  py                58     -1.083737  2 O  dyy        
    75      1.017805  3 H  py                64      0.904836  2 O  dyy        
    56      0.878962  2 O  dxy               62     -0.807897  2 O  dxy        
    48     -0.730895  2 O  px                55      0.590865  2 O  dxx        

 Vector   71  Occ=0.000000D+00  E= 7.113746D+00
              MO Center=  7.5D-01, -8.5D-02,  4.1D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.284536  1 Al pz                21     -1.196249  1 Al pz         
     9     -1.151950  1 Al pz                15     -0.938835  1 Al pz         
    25      0.836856  1 Al pz                18      0.832397  1 Al pz         
    63      0.121332  2 O  dxz               57     -0.119876  2 O  dxz        

 Vector   72  Occ=0.000000D+00  E= 7.126838D+00
              MO Center=  7.4D-01, -8.5D-02,  3.9D-04, r^2= 4.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.278513  1 Al py                20     -1.176408  1 Al py         
     8     -1.144047  1 Al py                14     -0.949322  1 Al py         
    17      0.846642  1 Al py                24      0.826119  1 Al py         
    56     -0.177320  2 O  dxy               62      0.172432  2 O  dxy        
    69      0.147495  3 H  s                 68     -0.136507  3 H  s          

 Vector   73  Occ=0.000000D+00  E= 7.365411D+00
              MO Center=  7.0D-01, -8.3D-02,  3.4D-04, r^2= 5.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      1.324912  1 Al px                13     -1.299375  1 Al px         
     7     -1.136096  1 Al px                19     -1.038598  1 Al px         
    16      0.889623  1 Al px                23      0.747980  1 Al px         
     5      0.680665  1 Al s                 47     -0.618948  2 O  s          
    48     -0.435214  2 O  px                61     -0.300368  2 O  dxx        

 Vector   74  Occ=0.000000D+00  E= 1.686187D+01
              MO Center= -1.0D+00, -7.3D-03, -2.4D-03, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      7.922304  2 O  s                 47      5.266922  2 O  s          
    55     -3.300774  2 O  dxx               58     -3.286933  2 O  dyy        
    60     -3.302358  2 O  dzz               61     -2.539831  2 O  dxx        
    64     -2.544173  2 O  dyy               66     -2.542209  2 O  dzz        
    39     -1.980651  2 O  s                 51     -1.587013  2 O  s          

 Vector   75  Occ=0.000000D+00  E= 6.526991D+01
              MO Center= -1.0D+00, -7.6D-03, -2.4D-03, r^2= 4.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      5.388645  2 O  s                 47      5.108287  2 O  s          
    39     -4.271298  2 O  s                 38      2.697212  2 O  s          
    55     -2.283214  2 O  dxx               58     -2.270061  2 O  dyy        
    60     -2.280771  2 O  dzz               64     -2.254750  2 O  dyy        
    61     -2.222542  2 O  dxx               66     -2.230627  2 O  dzz        

 Vector   76  Occ=0.000000D+00  E= 1.213424D+02
              MO Center=  7.5D-01, -8.5D-02,  4.2D-04, r^2= 4.6D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      1.879035  1 Al s                  1     -1.562588  1 Al s          
     3     -1.396243  1 Al s                  5      0.938665  1 Al s          
     4      0.669497  1 Al s                  6      0.619340  1 Al s          
    26     -0.439203  1 Al dxx               29     -0.429597  1 Al dyy        
    31     -0.429554  1 Al dzz               32     -0.357310  1 Al dxx        


 center of mass
 --------------
 x =   0.11601302 y =  -0.05802716 z =  -0.00059490

 moments of inertia (a.u.)
 ------------------
           3.812845746404          10.498446264401          -0.111689853822
          10.498446264401         119.930066377697          -0.032704679582
          -0.111689853822          -0.032704679582         123.741456496130

     Multipole analysis of the density
     ---------------------------------

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0      2.000000    -10.000000    -10.000000     22.000000

     1   1 0 0      2.633996      1.026707      1.026707      0.580581
     1   0 1 0      0.230453      0.267690      0.267690     -0.304928
     1   0 0 1      0.009221      0.006206      0.006206     -0.003191

     2   2 0 0      0.980338    -30.763842    -30.763842     62.508022
     2   1 1 0     -3.005822      2.278280      2.278280     -7.562381
     2   1 0 1     -0.024594     -0.026055     -0.026055      0.027517
     2   0 2 0     -5.538627     -4.555125     -4.555125      3.571622
     2   0 1 1      0.027073     -0.004304     -0.004304      0.035682
     2   0 0 2     -7.835760     -3.918173     -3.918173      0.000585

 Line search: 
     step= 1.00 grad=-9.0D-03 hess= 1.6D-03 energy=   -317.139710 mode=downhill
 new step= 2.90                   predicted energy=   -317.145319
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     

          --------
          Step   1
          --------


                         Geometry "geometry" -> "geometry"
                         ---------------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 Al                  13.0000     0.73457270    -0.13101609    -0.00029549
    2 O                    8.0000    -0.91666546     0.04820106    -0.00132420
    3 H                    1.0000    -1.43298406     0.94861776     0.01075287

      Atomic Mass 
      ----------- 

      Al                26.981540
      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)      40.0538009607

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     1.4799151032    -0.6972766546    -0.0069581819


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 Al                     6-311++G(2d,2p)             15       37   7s6p2d
 H                      6-311++G(2d,2p)              6       10   4s2p
 O                      6-311++G(2d,2p)             11       29   5s4p2d


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    20
           Alpha electrons :    10
            Beta electrons :    10
          Charge           :     2
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          This is a Direct SCF calculation.
          AO basis - number of functions:    76
                     number of shells:    32
          Convergence on energy requested:  1.00D-06
          Convergence on density requested:  1.00D-05
          Convergence on gradient requested:  5.00D-04

              XC Information
              --------------
          PerdewBurkeErnzerhof Exchange Functional  1.000          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          Al                  1.25       88          13.0       590
          O                   0.60       49          10.0       434
          H                   0.35       45          13.0       434
          Grid pruning is: on 
          Number of quadrature shells:   182
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        *** iters           *** iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho:  1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul:  1.00D-08


 Loading old vectors from job with title :

swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky

   Time after variat. SCF:     23.6
   Time prior to 1st pass:     23.6

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       62.26            62255786
          Stack Space remaining (MW):       62.26            62258668

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1   -317.1371924925 -3.57D+02  6.69D-03  3.94D-02    23.9
 d= 0,ls=0.0,diis     2   -317.1263834516  1.08D-02  5.15D-03  1.52D-01    24.2
 d= 0,ls=0.0,diis     3   -317.1370377143 -1.07D-02  2.28D-03  6.47D-02    24.4
 d= 0,ls=0.0,diis     4   -317.1445679755 -7.53D-03  4.88D-04  7.55D-04    24.7
 d= 0,ls=0.0,diis     5   -317.1446203146 -5.23D-05  2.23D-04  4.17D-04    25.1
 d= 0,ls=0.0,diis     6   -317.1446790687 -5.88D-05  1.82D-05  1.87D-06    25.5
 d= 0,ls=0.0,diis     7   -317.1446793659 -2.97D-07  1.82D-06  6.31D-08    25.9


         Total DFT energy =     -317.144679365873
      One electron energy =     -507.617838948977
           Coulomb energy =      177.245065815590
    Exchange-Corr. energy =      -26.825707193166
 Nuclear repulsion energy =       40.053800960680

 Numeric. integr. density =       19.999999942169

     Total iterative time =      2.3s



                       DFT Final Molecular Orbital Analysis
                       ------------------------------------

 Vector    1  Occ=2.000000D+00  E=-5.610176D+01
              MO Center=  7.3D-01, -1.3D-01, -3.0D-04, r^2= 5.5D-03
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      0.644162  1 Al s                  1      0.419332  1 Al s          

 Vector    2  Occ=2.000000D+00  E=-1.931119D+01
              MO Center= -9.2D-01,  4.8D-02, -1.3D-03, r^2= 1.5D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    38      0.553222  2 O  s                 39      0.462240  2 O  s          
    47      0.033596  2 O  s          

 Vector    3  Occ=2.000000D+00  E=-4.645155D+00
              MO Center=  7.4D-01, -1.3D-01, -3.2D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.555607  1 Al s                  4      0.557816  1 Al s          
     2     -0.294431  1 Al s                  1     -0.114842  1 Al s          

 Vector    4  Occ=2.000000D+00  E=-3.248686D+00
              MO Center=  7.4D-01, -1.3D-01, -2.8D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      0.661876  1 Al py                 8      0.426658  1 Al py         
    10      0.126108  1 Al px                 7      0.081236  1 Al px         
    14      0.048608  1 Al py         

 Vector    5  Occ=2.000000D+00  E=-3.247390D+00
              MO Center=  7.4D-01, -1.3D-01, -3.0D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      0.673748  1 Al pz                 9      0.434422  1 Al pz         
    15      0.049287  1 Al pz         

 Vector    6  Occ=2.000000D+00  E=-3.244295D+00
              MO Center=  7.3D-01, -1.3D-01, -2.9D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      0.660756  1 Al px                 7      0.426636  1 Al px         
    11     -0.125764  1 Al py                 8     -0.081231  1 Al py         
    13      0.049352  1 Al px         

 Vector    7  Occ=2.000000D+00  E=-1.419588D+00
              MO Center= -8.5D-01,  1.7D-01,  5.5D-04, r^2= 5.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      0.567797  2 O  s                 47      0.377269  2 O  s          
    39     -0.186845  2 O  s                 38     -0.122794  2 O  s          
    67      0.081444  3 H  s                  5      0.058788  1 Al s          
    45      0.055660  2 O  py                68      0.054764  3 H  s          
    13     -0.053690  1 Al px                 4     -0.053300  1 Al s          

 Vector    8  Occ=2.000000D+00  E=-9.822010D-01
              MO Center= -7.9D-01,  1.4D-01,  2.6D-04, r^2= 9.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    44      0.288796  2 O  px                 5      0.272301  1 Al s          
    45     -0.227321  2 O  py                48      0.211193  2 O  px         
    40      0.194075  2 O  px                68     -0.172881  3 H  s          
    41     -0.155198  2 O  py                49     -0.155457  2 O  py         
    67     -0.151723  3 H  s                  4     -0.138230  1 Al s          

 Vector    9  Occ=2.000000D+00  E=-8.434262D-01
              MO Center= -6.1D-01,  6.5D-02, -4.1D-04, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.352120  1 Al s                 45      0.308838  2 O  py         
    49      0.274336  2 O  py                41      0.212489  2 O  py         
    44      0.212340  2 O  px                43     -0.183984  2 O  s          
    48      0.170142  2 O  px                 4     -0.150281  1 Al s          
    40      0.143173  2 O  px                47     -0.118969  2 O  s          

 Vector   10  Occ=2.000000D+00  E=-8.064936D-01
              MO Center= -7.9D-01,  5.4D-02, -9.4D-04, r^2= 8.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      0.427919  2 O  pz                50      0.379429  2 O  pz         
    42      0.291321  2 O  pz                15      0.126126  1 Al pz         
    18      0.098741  1 Al pz                34     -0.084059  1 Al dxz        
    28     -0.067476  1 Al dxz               12     -0.058257  1 Al pz         
    63      0.048940  2 O  dxz                9     -0.037942  1 Al pz         

 Vector   11  Occ=0.000000D+00  E=-7.680284D-01
              MO Center=  8.1D-01, -2.1D-01, -1.3D-03, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.718061  1 Al s                 13      0.254940  1 Al px         
     4     -0.242149  1 Al s                 44     -0.214037  2 O  px         
     6      0.196934  1 Al s                 48     -0.187104  2 O  px         
     3     -0.165278  1 Al s                 40     -0.143631  2 O  px         
    16      0.121784  1 Al px                10     -0.109180  1 Al px         

 Vector   12  Occ=0.000000D+00  E=-5.746080D-01
              MO Center=  8.1D-01, -1.0D-01,  3.2D-04, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      0.621077  1 Al py                14      0.450716  1 Al py         
    11     -0.184090  1 Al py                33      0.128112  1 Al dxy        
     8     -0.121574  1 Al py                45     -0.100998  2 O  py         
    68     -0.090483  3 H  s                 49     -0.083778  2 O  py         
    13      0.067984  1 Al px                41     -0.067728  2 O  py         

 Vector   13  Occ=0.000000D+00  E=-5.666743D-01
              MO Center=  8.2D-01, -1.3D-01, -1.3D-04, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.626470  1 Al pz                15      0.446819  1 Al pz         
    12     -0.182115  1 Al pz                34      0.162716  1 Al dxz        
    46     -0.154521  2 O  pz                50     -0.152016  2 O  pz         
     9     -0.120336  1 Al pz                42     -0.104241  2 O  pz         
    28      0.076738  1 Al dxz               21      0.059229  1 Al pz         

 Vector   14  Occ=0.000000D+00  E=-4.766135D-01
              MO Center=  5.6D-01,  2.8D-02,  1.6D-03, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      0.658544  1 Al px                 6     -0.428956  1 Al s          
    51      0.390948  2 O  s                 47      0.359604  2 O  s          
    19      0.328265  1 Al px                13      0.285753  1 Al px         
    69     -0.250359  3 H  s                 32      0.247501  1 Al dxx        
    43      0.234918  2 O  s                  5     -0.229686  1 Al s          

 Vector   15  Occ=0.000000D+00  E=-3.728526D-01
              MO Center= -9.1D-01,  9.0D-01,  1.1D-02, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.064937  3 H  s                 47     -0.516546  2 O  s          
    68      0.443802  3 H  s                  6     -0.368934  1 Al s          
    19      0.346045  1 Al px                16      0.304463  1 Al px         
    52      0.284315  2 O  px                49     -0.264248  2 O  py         
     5     -0.259105  1 Al s                 70      0.247597  3 H  s          

 Vector   16  Occ=0.000000D+00  E=-3.028163D-01
              MO Center=  1.3D+00, -2.3D-01, -5.4D-04, r^2= 7.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22     -1.103954  1 Al s                  5      1.052061  1 Al s          
    51     -0.642798  2 O  s                 69      0.577569  3 H  s          
    53     -0.296791  2 O  py                35      0.262410  1 Al dyy        
    37     -0.225542  1 Al dzz                4     -0.177702  1 Al s          
    33      0.175676  1 Al dxy               19     -0.173642  1 Al px         

 Vector   17  Occ=0.000000D+00  E=-2.941431D-01
              MO Center=  7.1D-01, -9.5D-02,  1.8D-04, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    36      1.547875  1 Al dyz               30      0.312456  1 Al dyz        
    34      0.077863  1 Al dxz               50     -0.055546  2 O  pz         
    54      0.050334  2 O  pz                76      0.046533  3 H  pz         
    65      0.034362  2 O  dyz               25      0.033158  1 Al pz         
    15     -0.027045  1 Al pz         

 Vector   18  Occ=0.000000D+00  E=-2.937781D-01
              MO Center=  6.9D-01, -1.6D-01, -8.0D-04, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     -0.763969  2 O  s                 35      0.711165  1 Al dyy        
    37     -0.694616  1 Al dzz               69      0.469498  3 H  s          
    53     -0.398184  2 O  py                 6      0.381572  1 Al s          
     5     -0.374885  1 Al s                 22      0.314530  1 Al s          
    23      0.181795  1 Al px                20      0.167555  1 Al py         

 Vector   19  Occ=0.000000D+00  E=-2.687425D-01
              MO Center=  5.3D-01,  7.5D-02,  2.3D-03, r^2= 4.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    33      1.292677  1 Al dxy               51     -0.951460  2 O  s          
    53     -0.836026  2 O  py                69      0.831995  3 H  s          
    22      0.606475  1 Al s                 20      0.559261  1 Al py         
    70     -0.533673  3 H  s                 49      0.427478  2 O  py         
    23     -0.381748  1 Al px                19      0.372352  1 Al px         

 Vector   20  Occ=0.000000D+00  E=-2.528241D-01
              MO Center=  3.7D-02, -7.4D-02, -1.0D-03, r^2= 4.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      1.203168  1 Al dxz               25     -0.649485  1 Al pz         
    54     -0.633509  2 O  pz                21      0.503845  1 Al pz         
    50      0.439901  2 O  pz                28      0.238042  1 Al dxz        
    46      0.183218  2 O  pz                42      0.141001  2 O  pz         
    15      0.073233  1 Al pz                18      0.041213  1 Al pz         

 Vector   21  Occ=0.000000D+00  E=-2.437301D-01
              MO Center=  8.2D-01, -1.4D-01, -2.6D-04, r^2= 9.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      0.742628  1 Al dxz               21      0.549678  1 Al pz         
    25      0.514796  1 Al pz                18     -0.418889  1 Al pz         
    15     -0.367765  1 Al pz                50      0.161386  2 O  pz         
    28      0.127048  1 Al dxz               36     -0.120931  1 Al dyz        
    12      0.106431  1 Al pz                 9      0.068833  1 Al pz         

 Vector   22  Occ=0.000000D+00  E=-2.424162D-01
              MO Center=  7.2D-02, -3.5D-01, -4.9D-03, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    24      0.696977  1 Al py                51     -0.573865  2 O  s          
    23      0.554810  1 Al px                 6      0.468223  1 Al s          
    19     -0.431029  1 Al px                47      0.360814  2 O  s          
    14     -0.320944  1 Al py                17     -0.300878  1 Al py         
    20      0.275060  1 Al py                70     -0.263860  3 H  s          

 Vector   23  Occ=0.000000D+00  E=-2.144955D-01
              MO Center=  6.5D-01, -2.0D-01, -1.4D-03, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    23      1.620004  1 Al px                22     -1.240745  1 Al s          
     6      1.197891  1 Al s                 51     -0.808221  2 O  s          
    24     -0.689977  1 Al py                69      0.549606  3 H  s          
    70      0.549043  3 H  s                 16     -0.422473  1 Al px         
    19     -0.423145  1 Al px                68      0.268378  3 H  s          

 Vector   24  Occ=0.000000D+00  E=-1.741724D-01
              MO Center= -1.1D+00,  1.3D-01, -5.4D-04, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    70      1.603668  3 H  s                 22     -1.057105  1 Al s          
    52     -1.055735  2 O  px                19      1.033416  1 Al px         
    69     -1.017962  3 H  s                  5      0.760611  1 Al s          
    51      0.735797  2 O  s                 16     -0.658486  1 Al px         
     6     -0.425236  1 Al s                 23      0.379952  1 Al px         

 Vector   25  Occ=0.000000D+00  E=-1.411662D-01
              MO Center= -4.1D-01,  4.8D-02, -2.1D-04, r^2= 7.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    54      1.578603  2 O  pz                34      1.256300  1 Al dxz        
    21     -0.967153  1 Al pz                18     -0.280259  1 Al pz         
    28      0.239031  1 Al dxz               36     -0.165233  1 Al dyz        
    50     -0.137067  2 O  pz                15      0.099624  1 Al pz         
    76      0.100050  3 H  pz                63     -0.067381  2 O  dxz        

 Vector   26  Occ=0.000000D+00  E=-1.324506D-01
              MO Center= -9.5D-01,  5.4D-01,  5.8D-03, r^2= 9.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      3.973126  2 O  s                 47     -2.182872  2 O  s          
    19      1.748412  1 Al px                70     -1.431898  3 H  s          
    20      1.153887  1 Al py                23     -1.117441  1 Al px         
    33     -0.634352  1 Al dxy                6     -0.625986  1 Al s          
    24     -0.581967  1 Al py                69     -0.388565  3 H  s          

 Vector   27  Occ=0.000000D+00  E=-1.168857D-01
              MO Center=  7.3D-01,  1.7D-02,  1.9D-03, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      4.132705  1 Al s                 51     -3.478833  2 O  s          
    23     -3.425257  1 Al px                19      2.509198  1 Al px         
    52     -2.336014  2 O  px                70     -2.132368  3 H  s          
    16     -1.159571  1 Al px                47      0.880678  2 O  s          
    69      0.608276  3 H  s                 33     -0.366840  1 Al dxy        

 Vector   28  Occ=0.000000D+00  E=-1.120930D-01
              MO Center=  8.3D-01, -1.2D-01,  1.1D-04, r^2= 1.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      4.242325  1 Al s                 22     -4.080312  1 Al s          
    19      3.352954  1 Al px                51      2.223131  2 O  s          
    23     -2.108467  1 Al px                 5     -1.832798  1 Al s          
    70      1.632498  3 H  s                 20     -1.381610  1 Al py         
    52      1.336305  2 O  px                24      0.825460  1 Al py         

 Vector   29  Occ=0.000000D+00  E=-1.011185D-01
              MO Center=  7.1D-01, -1.3D-01, -3.3D-04, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.997805  1 Al pz                25     -6.254448  1 Al pz         
    18     -0.773621  1 Al pz                15     -0.320521  1 Al pz         
    54     -0.194578  2 O  pz                34     -0.193264  1 Al dxz        
    20     -0.102687  1 Al py                24      0.091775  1 Al py         
    12      0.090127  1 Al pz                 9      0.060895  1 Al pz         

 Vector   30  Occ=0.000000D+00  E=-9.887819D-02
              MO Center=  8.0D-01, -2.3D-01, -1.6D-03, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      6.681619  1 Al py                24     -6.292866  1 Al py         
    70      1.298258  3 H  s                 19      1.169462  1 Al px         
    22     -0.972754  1 Al s                 17     -0.843311  1 Al py         
    51      0.659781  2 O  s                 23     -0.571643  1 Al px         
    69     -0.517459  3 H  s                 52      0.484579  2 O  px         

 Vector   31  Occ=0.000000D+00  E=-7.017250D-02
              MO Center=  3.9D-01, -3.2D-01, -3.9D-03, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      9.417866  1 Al s                 19     -8.832515  1 Al px         
    23      7.748789  1 Al px                22     -4.045769  1 Al s          
    51     -3.711565  2 O  s                 52     -2.390411  2 O  px         
    24     -1.690777  1 Al py                70      1.647056  3 H  s          
     5     -1.612403  1 Al s                 20      1.608781  1 Al py         

 Vector   32  Occ=0.000000D+00  E=-5.046013D-02
              MO Center= -7.7D-01, -8.1D-02, -2.9D-03, r^2= 7.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      6.212096  2 O  s                 69     -5.836581  3 H  s          
    53      4.457009  2 O  py                20     -2.623766  1 Al py         
    24      1.991796  1 Al py                 6     -1.931177  1 Al s          
    23     -1.785974  1 Al px                22      1.587714  1 Al s          
    19      1.499667  1 Al px                33      1.471606  1 Al dxy        

 Vector   33  Occ=0.000000D+00  E= 7.983556D-02
              MO Center= -1.2D-01,  7.2D-02,  8.0D-04, r^2= 6.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     10.663206  2 O  s                  6     -8.691971  1 Al s          
    16      4.811716  1 Al px                19      3.231717  1 Al px         
    52      2.867195  2 O  px                69     -2.634178  3 H  s          
    32     -2.509536  1 Al dxx               47      1.825161  2 O  s          
    23     -1.801134  1 Al px                48      1.445889  2 O  px         

 Vector   34  Occ=0.000000D+00  E= 1.163607D-01
              MO Center= -1.3D+00,  9.8D-01,  1.2D-02, r^2= 6.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      6.154218  1 Al s                 69     -4.554644  3 H  s          
    51     -3.625978  2 O  s                 19     -3.570777  1 Al px         
    23      3.157109  1 Al px                16     -2.611897  1 Al px         
    52     -2.476340  2 O  px                70      2.431842  3 H  s          
    22     -2.346398  1 Al s                 68      1.707909  3 H  s          

 Vector   35  Occ=0.000000D+00  E= 2.369780D-01
              MO Center= -9.2D-02,  1.6D-01,  2.2D-03, r^2= 7.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      5.257078  1 Al px                51      4.875616  2 O  s          
    19     -3.404302  1 Al px                20      3.387800  1 Al py         
    52      2.959439  2 O  px                23      2.923360  1 Al px         
    24     -2.734799  1 Al py                32     -2.289657  1 Al dxx        
    47      2.040454  2 O  s                 17     -1.817185  1 Al py         

 Vector   36  Occ=0.000000D+00  E= 2.623303D-01
              MO Center=  1.6D+00,  3.6D-01,  8.8D-03, r^2= 7.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6     10.079384  1 Al s                 22     -3.379335  1 Al s          
    32     -3.011108  1 Al dxx               37     -2.879453  1 Al dzz        
    35     -2.857490  1 Al dyy               19      2.500663  1 Al px         
    20      1.917918  1 Al py                16     -1.643795  1 Al px         
    24     -1.527992  1 Al py                23     -1.497958  1 Al px         

 Vector   37  Occ=0.000000D+00  E= 2.638228D-01
              MO Center=  7.0D-01, -9.8D-02, -2.2D-04, r^2= 7.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.161077  1 Al pz                25     -4.388412  1 Al pz         
    18     -3.194483  1 Al pz                15      1.827919  1 Al pz         
    12     -0.257386  1 Al pz                76      0.242513  3 H  pz         
    54     -0.233417  2 O  pz                 9     -0.147328  1 Al pz         
    50      0.100768  2 O  pz                20     -0.088974  1 Al py         

 Vector   38  Occ=0.000000D+00  E= 2.640374D-01
              MO Center=  3.7D-01, -9.2D-01, -1.2D-02, r^2= 6.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      4.919830  1 Al py                 6     -4.112809  1 Al s          
    24     -3.433980  1 Al py                17     -2.660359  1 Al py         
    32      2.312869  1 Al dxx               16     -2.268544  1 Al px         
    19      1.726186  1 Al px                35      1.669982  1 Al dyy        
    37      1.643866  1 Al dzz               22      1.627344  1 Al s          

 Vector   39  Occ=0.000000D+00  E= 2.664957D-01
              MO Center= -1.2D+00,  6.5D-01,  6.8D-03, r^2= 2.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      1.318811  1 Al pz                76     -1.118550  3 H  pz         
    25     -1.084676  1 Al pz                18     -1.044915  1 Al pz         
    54      0.700605  2 O  pz                34      0.542020  1 Al dxz        
    15      0.393598  1 Al pz                50      0.278163  2 O  pz         
    65     -0.191895  2 O  dyz               30      0.173419  1 Al dyz        

 Vector   40  Occ=0.000000D+00  E= 3.608087D-01
              MO Center= -8.4D-01,  4.2D-01,  4.3D-03, r^2= 4.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      4.574706  1 Al s                 19     -2.967601  1 Al px         
    23      1.977185  1 Al px                52     -1.970928  2 O  px         
    51     -1.906602  2 O  s                 20      1.183486  1 Al py         
    49     -1.125750  2 O  py                74      1.123544  3 H  px         
    68      0.950034  3 H  s                 53      0.796889  2 O  py         

 Vector   41  Occ=0.000000D+00  E= 4.418645D-01
              MO Center= -2.7D-01,  2.5D-01,  3.0D-03, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      4.841334  2 O  s                  6      3.551727  1 Al s          
    49      2.835495  2 O  py                51     -2.391816  2 O  s          
    19     -2.336734  1 Al px                68     -2.264200  3 H  s          
    23      1.931736  1 Al px                33      1.476491  1 Al dxy        
    22     -1.313912  1 Al s                 75      1.286995  3 H  py         

 Vector   42  Occ=0.000000D+00  E= 5.140032D-01
              MO Center= -2.9D-01, -7.1D-02, -1.7D-03, r^2= 2.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    50      1.749283  2 O  pz                34      1.295583  1 Al dxz        
    28     -0.828223  1 Al dxz               46     -0.700066  2 O  pz         
    54     -0.501807  2 O  pz                18     -0.350664  1 Al pz         
    30      0.260595  1 Al dyz               76     -0.236446  3 H  pz         
    42     -0.229137  2 O  pz                21      0.212185  1 Al pz         

 Vector   43  Occ=0.000000D+00  E= 5.280804D-01
              MO Center= -9.7D-01, -3.0D-01, -6.6D-03, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      7.908317  2 O  s                 51     -3.861770  2 O  s          
    43     -2.574875  2 O  s                 64     -1.198855  2 O  dyy        
    66     -1.174117  2 O  dzz               61     -1.147838  2 O  dxx        
    19     -1.058152  1 Al px                16      1.008809  1 Al px         
    69      0.978084  3 H  s                 32     -0.933823  1 Al dxx        

 Vector   44  Occ=0.000000D+00  E= 6.124828D-01
              MO Center=  7.2D-01, -1.3D-01, -2.8D-04, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    30      1.848797  1 Al dyz               36     -1.124231  1 Al dyz        
    28      0.468039  1 Al dxz               34     -0.461724  1 Al dxz        
    54     -0.147494  2 O  pz                76      0.119057  3 H  pz         
    63     -0.115567  2 O  dxz               21      0.094636  1 Al pz         
    65      0.073535  2 O  dyz               50     -0.071559  2 O  pz         

 Vector   45  Occ=0.000000D+00  E= 6.178911D-01
              MO Center=  6.4D-01, -1.5D-01, -7.4D-04, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      1.177232  2 O  s                 51     -1.154732  2 O  s          
    29      0.964744  1 Al dyy               31     -0.892801  1 Al dzz        
    37      0.621192  1 Al dzz                6      0.586080  1 Al s          
    35     -0.537928  1 Al dyy               19     -0.499834  1 Al px         
    69      0.501229  3 H  s                 48      0.474995  2 O  px         

 Vector   46  Occ=0.000000D+00  E= 6.555153D-01
              MO Center=  7.1D-04, -7.3D-02, -1.1D-03, r^2= 2.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    28      1.518722  1 Al dxz               34     -1.180105  1 Al dxz        
    50      0.925905  2 O  pz                54     -0.921682  2 O  pz         
    21      0.644156  1 Al pz                63     -0.523375  2 O  dxz        
    30     -0.420348  1 Al dyz               46     -0.408179  2 O  pz         
    36      0.325859  1 Al dyz               25     -0.248034  1 Al pz         

 Vector   47  Occ=0.000000D+00  E= 6.804379D-01
              MO Center=  1.5D-01, -1.4D-01, -1.8D-03, r^2= 2.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.510305  1 Al s                 51     -5.099468  2 O  s          
    16     -3.182584  1 Al px                48     -2.568734  2 O  px         
     5      2.481263  1 Al s                 47     -1.866950  2 O  s          
    19     -1.798475  1 Al px                32      1.626099  1 Al dxx        
    35     -1.307324  1 Al dyy               52     -1.294200  2 O  px         

 Vector   48  Occ=0.000000D+00  E= 7.109266D-01
              MO Center= -3.9D-01, -1.1D-01, -2.5D-03, r^2= 3.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    48      2.754321  2 O  px                 6      2.473915  1 Al s          
    47      2.402982  2 O  s                 19     -2.168979  1 Al px         
     5     -1.404541  1 Al s                 68      1.371215  3 H  s          
    23      1.328453  1 Al px                16      1.312302  1 Al px         
    49     -1.287535  2 O  py                53      1.213640  2 O  py         

 Vector   49  Occ=0.000000D+00  E= 7.380406D-01
              MO Center= -2.3D-01,  1.3D-02, -3.3D-04, r^2= 3.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      3.905897  2 O  s                  6     -3.311648  1 Al s          
    47     -3.134278  2 O  s                 69     -2.566109  3 H  s          
    19      2.102355  1 Al px                53      2.057704  2 O  py         
    23     -1.612389  1 Al px                27     -1.321914  1 Al dxy        
    20     -1.308786  1 Al py                33      1.219836  1 Al dxy        

 Vector   50  Occ=0.000000D+00  E= 8.182800D-01
              MO Center= -1.3D+00,  8.7D-01,  1.0D-02, r^2= 2.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      2.836949  3 H  s                 47     -2.370649  2 O  s          
    75     -1.960385  3 H  py                 6     -1.812087  1 Al s          
    68      1.188071  3 H  s                 74      1.109170  3 H  px         
    19      1.032251  1 Al px                52      0.964114  2 O  px         
    23     -0.846863  1 Al px                49     -0.831618  2 O  py         

 Vector   51  Occ=0.000000D+00  E= 1.034756D+00
              MO Center= -7.5D-01,  1.0D-01, -1.8D-04, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    63      1.291864  2 O  dxz               65      1.190009  2 O  dyz        
    28      0.604373  1 Al dxz               50      0.442577  2 O  pz         
    76     -0.339385  3 H  pz                34      0.240554  1 Al dxz        
    18     -0.217353  1 Al pz                21      0.183480  1 Al pz         
    36     -0.179039  1 Al dyz               25     -0.146471  1 Al pz         

 Vector   52  Occ=0.000000D+00  E= 1.168820D+00
              MO Center= -8.4D-01,  2.9D-01,  2.4D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      2.390493  2 O  s                 47      2.011502  2 O  s          
    16      1.496977  1 Al px                48      1.301882  2 O  px         
    62      1.281057  2 O  dxy               32     -1.089995  1 Al dxx        
    69     -1.092036  3 H  s                 74     -0.857962  3 H  px         
    66     -0.823074  2 O  dzz               27      0.725425  1 Al dxy        

 Vector   53  Occ=0.000000D+00  E= 1.197626D+00
              MO Center= -9.2D-01,  1.7D-01,  4.8D-04, r^2= 1.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    65      1.509815  2 O  dyz               63     -1.244496  2 O  dxz        
    76     -0.769182  3 H  pz                28     -0.551830  1 Al dxz        
    50      0.314950  2 O  pz                15      0.164667  1 Al pz         
    34      0.128934  1 Al dxz               54      0.113835  2 O  pz         
    18     -0.101614  1 Al pz                36     -0.079396  1 Al dyz        

 Vector   54  Occ=0.000000D+00  E= 1.301341D+00
              MO Center=  7.7D-01, -1.3D-01, -2.5D-04, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      8.561207  1 Al s                  6      8.252118  1 Al s          
    32     -4.399646  1 Al dxx               35     -4.200172  1 Al dyy        
    37     -4.195370  1 Al dzz                4     -3.142429  1 Al s          
    31     -2.941586  1 Al dzz               29     -2.924491  1 Al dyy        
    26     -2.601540  1 Al dxx               22     -2.258299  1 Al s          

 Vector   55  Occ=0.000000D+00  E= 1.706306D+00
              MO Center= -9.9D-01,  1.5D-01,  5.4D-05, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      6.224783  3 H  s                 47     -4.105522  2 O  s          
    49     -3.746660  2 O  py                48      2.797198  2 O  px         
    75     -2.391774  3 H  py                62      1.695021  2 O  dxy        
    74      1.537805  3 H  px                64     -1.404990  2 O  dyy        
    69     -0.978127  3 H  s                  6      0.894559  1 Al s          

 Vector   56  Occ=0.000000D+00  E= 1.781725D+00
              MO Center= -6.2D-01,  7.9D-02, -2.2D-04, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      6.406636  2 O  s                  5     -1.793917  1 Al s          
    68     -1.753699  3 H  s                 66     -1.634119  2 O  dzz        
    13      1.573927  1 Al px                43     -1.408027  2 O  s          
    51     -1.347724  2 O  s                 62     -1.319992  2 O  dxy        
     6      1.167541  1 Al s                 48      1.160581  2 O  px         

 Vector   57  Occ=0.000000D+00  E= 2.042921D+00
              MO Center= -1.3D+00,  7.3D-01,  8.0D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      2.515364  3 H  s                 69     -1.665473  3 H  s          
    67     -1.473228  3 H  s                  6      1.378461  1 Al s          
    61     -1.056230  2 O  dxx               19     -0.982559  1 Al px         
    70      0.930163  3 H  s                 23      0.897104  1 Al px         
    47      0.811365  2 O  s                 22     -0.740813  1 Al s          

 Vector   58  Occ=0.000000D+00  E= 2.535934D+00
              MO Center= -9.7D-01,  7.1D-02, -1.1D-03, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      8.502976  2 O  s                 51     -2.680077  2 O  s          
    64     -2.583961  2 O  dyy               66     -2.427415  2 O  dzz        
    61     -2.379238  2 O  dxx               43     -1.230090  2 O  s          
    69      1.163331  3 H  s                 19     -1.138676  1 Al px         
    16      1.064580  1 Al px                 6      0.942461  1 Al s          

 Vector   59  Occ=0.000000D+00  E= 3.209566D+00
              MO Center= -1.4D+00,  9.1D-01,  1.0D-02, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    73      1.240323  3 H  pz                76     -0.761661  3 H  pz         
    54      0.271236  2 O  pz                46      0.169054  2 O  pz         
    34      0.157156  1 Al dxz               42     -0.147642  2 O  pz         
    65     -0.147441  2 O  dyz               63      0.145550  2 O  dxz        
    18     -0.093080  1 Al pz                36      0.074457  1 Al dyz        

 Vector   60  Occ=0.000000D+00  E= 3.315865D+00
              MO Center= -1.4D+00,  8.8D-01,  9.8D-03, r^2= 6.8D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.092868  1 Al s                 71     -1.016449  3 H  px         
    51     -0.964310  2 O  s                 52     -0.747279  2 O  px         
    72     -0.732699  3 H  py                 5      0.709189  1 Al s          
    74      0.677768  3 H  px                75      0.554521  3 H  py         
    19     -0.499854  1 Al px                48     -0.485152  2 O  px         

 Vector   61  Occ=0.000000D+00  E= 3.464753D+00
              MO Center= -1.3D+00,  6.3D-01,  6.5D-03, r^2= 9.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      1.791415  2 O  s                 69     -1.605819  3 H  s          
    72     -0.976625  3 H  py                64     -0.882017  2 O  dyy        
    68      0.800097  3 H  s                 62      0.745959  2 O  dxy        
    71      0.718235  3 H  px                53      0.668009  2 O  py         
     6      0.650888  1 Al s                 49     -0.631816  2 O  py         

 Vector   62  Occ=0.000000D+00  E= 4.344849D+00
              MO Center= -9.3D-01,  5.2D-02, -1.3D-03, r^2= 5.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      1.553388  2 O  pz                42     -1.265371  2 O  pz         
    50     -1.022800  2 O  pz                54      0.348623  2 O  pz         
    21     -0.210932  1 Al pz                73     -0.177240  3 H  pz         
    34     -0.163533  1 Al dxz               76      0.162985  3 H  pz         
    18      0.123032  1 Al pz                25      0.072822  1 Al pz         

 Vector   63  Occ=0.000000D+00  E= 4.450611D+00
              MO Center= -9.1D-01,  6.8D-02, -1.0D-03, r^2= 6.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      1.978209  2 O  s                 48      1.600221  2 O  px         
    44     -1.449957  2 O  px                16      1.224308  1 Al px         
    40      1.101326  2 O  px                32     -1.037089  1 Al dxx        
    45     -0.784421  2 O  py                51      0.755995  2 O  s          
    41      0.621641  2 O  py                19     -0.604454  1 Al px         

 Vector   64  Occ=0.000000D+00  E= 5.052911D+00
              MO Center= -9.8D-01,  2.7D-01,  1.7D-03, r^2= 7.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    45      1.476584  2 O  py                41     -1.001926  2 O  py         
    68     -0.927914  3 H  s                 44     -0.882302  2 O  px         
    62     -0.859281  2 O  dxy               72      0.770676  3 H  py         
     5      0.706149  1 Al s                 64      0.673486  2 O  dyy        
    40      0.586654  2 O  px                32     -0.538726  1 Al dxx        

 Vector   65  Occ=0.000000D+00  E= 5.587274D+00
              MO Center=  6.7D-01, -1.1D-01, -1.9D-04, r^2= 9.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      4.737722  1 Al s                  6      3.202805  1 Al s          
     3     -2.573666  1 Al s                 26     -2.100293  1 Al dxx        
    29     -2.009291  1 Al dyy               31     -2.011252  1 Al dzz        
    35     -1.766191  1 Al dyy               37     -1.768928  1 Al dzz        
    32     -1.724080  1 Al dxx                4      1.470411  1 Al s          

 Vector   66  Occ=0.000000D+00  E= 6.102612D+00
              MO Center= -9.1D-01,  5.2D-02, -1.3D-03, r^2= 3.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    57      1.426250  2 O  dxz               59      1.344193  2 O  dyz        
    63     -0.718466  2 O  dxz               65     -0.684730  2 O  dyz        
    34     -0.164837  1 Al dxz               50     -0.132738  2 O  pz         
    18      0.117657  1 Al pz                76      0.101302  3 H  pz         
    21     -0.088108  1 Al pz                36      0.078057  1 Al dyz        

 Vector   67  Occ=0.000000D+00  E= 6.152613D+00
              MO Center= -9.0D-01,  5.8D-02, -1.1D-03, r^2= 3.4D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    56      1.288907  2 O  dxy               60     -0.822867  2 O  dzz        
    51     -0.807063  2 O  s                 62     -0.703157  2 O  dxy        
    58      0.617641  2 O  dyy               47     -0.574143  2 O  s          
     6      0.514886  1 Al s                 66      0.502043  2 O  dzz        
     5      0.458266  1 Al s                 16     -0.383998  1 Al px         

 Vector   68  Occ=0.000000D+00  E= 6.196199D+00
              MO Center= -9.1D-01,  4.4D-02, -1.4D-03, r^2= 3.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    59     -1.443031  2 O  dyz               57      1.357426  2 O  dxz        
    65      0.832232  2 O  dyz               63     -0.779382  2 O  dxz        
    76     -0.188867  3 H  pz                28     -0.103811  1 Al dxz        
    34     -0.091865  1 Al dxz               21     -0.084209  1 Al pz         
    25      0.065439  1 Al pz                18      0.063439  1 Al pz         

 Vector   69  Occ=0.000000D+00  E= 6.533149D+00
              MO Center= -9.1D-01,  4.1D-02, -1.4D-03, r^2= 4.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      2.372919  2 O  s                 55     -1.032221  2 O  dxx        
    56      0.939421  2 O  dxy               66     -0.835113  2 O  dzz        
     5     -0.822074  1 Al s                 62     -0.744342  2 O  dxy        
    60      0.695062  2 O  dzz               48      0.646111  2 O  px         
    13      0.609423  1 Al px                68     -0.579890  3 H  s          

 Vector   70  Occ=0.000000D+00  E= 6.623832D+00
              MO Center= -9.1D-01,  4.9D-02, -1.3D-03, r^2= 4.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      1.946945  3 H  s                 47     -1.510860  2 O  s          
    49     -1.341577  2 O  py                56     -1.228177  2 O  dxy        
    48      1.137860  2 O  px                62      1.131961  2 O  dxy        
    58      0.964402  2 O  dyy               75     -0.883339  3 H  py         
    64     -0.838118  2 O  dyy               55     -0.542580  2 O  dxx        

 Vector   71  Occ=0.000000D+00  E= 7.126732D+00
              MO Center=  7.3D-01, -1.3D-01, -3.0D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.285560  1 Al pz                21     -1.194449  1 Al pz         
     9     -1.151694  1 Al pz                15     -0.945759  1 Al pz         
    18      0.834544  1 Al pz                25      0.835870  1 Al pz         
    63      0.154137  2 O  dxz               57     -0.131748  2 O  dxz        
    65     -0.035304  2 O  dyz               59      0.031276  2 O  dyz        

 Vector   72  Occ=0.000000D+00  E= 7.137975D+00
              MO Center=  7.2D-01, -1.3D-01, -3.1D-04, r^2= 4.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.270426  1 Al py                20     -1.166106  1 Al py         
     8     -1.135892  1 Al py                14     -0.947180  1 Al py         
    17      0.839334  1 Al py                24      0.817673  1 Al py         
    62      0.250038  2 O  dxy               16      0.211014  1 Al px         
    56     -0.204732  2 O  dxy               10      0.194081  1 Al px         

 Vector   73  Occ=0.000000D+00  E= 7.359118D+00
              MO Center=  7.3D-01, -1.3D-01, -2.9D-04, r^2= 4.8D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13     -1.352132  1 Al px                10      1.330280  1 Al px         
     7     -1.141256  1 Al px                19     -1.021770  1 Al px         
    16      0.956229  1 Al px                23      0.739936  1 Al px         
     5      0.672993  1 Al s                 47     -0.552132  2 O  s          
    48     -0.402167  2 O  px                51      0.337099  2 O  s          

 Vector   74  Occ=0.000000D+00  E= 1.690451D+01
              MO Center= -9.2D-01,  4.2D-02, -1.4D-03, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      7.880404  2 O  s                 47      5.476220  2 O  s          
    55     -3.299090  2 O  dxx               58     -3.292111  2 O  dyy        
    60     -3.307383  2 O  dzz               61     -2.591533  2 O  dxx        
    64     -2.599118  2 O  dyy               66     -2.571584  2 O  dzz        
    39     -1.981824  2 O  s                 51     -1.598676  2 O  s          

 Vector   75  Occ=0.000000D+00  E= 6.549733D+01
              MO Center= -9.2D-01,  4.1D-02, -1.4D-03, r^2= 4.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      5.385230  2 O  s                 47      5.341654  2 O  s          
    39     -4.288830  2 O  s                 38      2.701074  2 O  s          
    64     -2.315414  2 O  dyy               55     -2.295737  2 O  dxx        
    60     -2.301096  2 O  dzz               58     -2.289042  2 O  dyy        
    61     -2.294832  2 O  dxx               66     -2.268342  2 O  dzz        

 Vector   76  Occ=0.000000D+00  E= 1.213676D+02
              MO Center=  7.3D-01, -1.3D-01, -3.0D-04, r^2= 4.6D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      1.879341  1 Al s                  1     -1.562658  1 Al s          
     3     -1.398123  1 Al s                  5      0.927847  1 Al s          
     4      0.673349  1 Al s                  6      0.615666  1 Al s          
    26     -0.444934  1 Al dxx               29     -0.428195  1 Al dyy        
    31     -0.428315  1 Al dzz               32     -0.356341  1 Al dxx        


 center of mass
 --------------
 x =   0.15955523 y =  -0.07767847 z =  -0.00078693

 moments of inertia (a.u.)
 ------------------
           4.760381922403          16.144014954612           0.001514416454
          16.144014954612         106.258381528073          -0.034107008385
           0.001514416454          -0.034107008385         111.017768519487

     Multipole analysis of the density
     ---------------------------------

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0      2.000000    -10.000000    -10.000000     22.000000

     1   1 0 0      2.526177      0.523131      0.523131      1.479915
     1   0 1 0      0.006225      0.351751      0.351751     -0.697277
     1   0 0 1      0.005691      0.006325      0.006325     -0.006958

     2   2 0 0      1.326821    -27.530874    -27.530874     56.388568
     2   1 1 0     -3.682885      3.450802      3.450802    -10.584489
     2   1 0 1     -0.033989     -0.001782     -0.001782     -0.030425
     2   0 2 0     -5.307978     -4.692371     -4.692371      4.076763
     2   0 1 1      0.027494     -0.004453     -0.004453      0.036400
     2   0 0 2     -7.736050     -3.868259     -3.868259      0.000467


            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    20
           Alpha electrons :    10
            Beta electrons :    10
          Charge           :     2
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          This is a Direct SCF calculation.
          AO basis - number of functions:    76
                     number of shells:    32
          Convergence on energy requested:  1.00D-06
          Convergence on density requested:  1.00D-05
          Convergence on gradient requested:  5.00D-04

              XC Information
              --------------
          PerdewBurkeErnzerhof Exchange Functional  1.000          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          Al                  1.25       88          13.0       590
          O                   0.60       49          10.0       434
          H                   0.35       45          13.0       434
          Grid pruning is: on 
          Number of quadrature shells:   182
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        *** iters           *** iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho:  1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul:  1.00D-08



                            NWChem DFT Gradient Module
                            --------------------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  charge          =   2.00
  wavefunction    = closed shell



                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.388141  -0.247585  -0.000558    0.000857  -0.000597  -0.000007
   2 O      -1.732247   0.091087  -0.002502    0.013012  -0.021981  -0.000294
   3 H      -2.707947   1.792628   0.020320   -0.013869   0.022577   0.000301

                 ----------------------------------------
                 |  Time  |  1-e(secs)   |  2-e(secs)   |
                 ----------------------------------------
                 |  CPU   |       0.00   |       1.98   |
                 ----------------------------------------
                 |  WALL  |       0.00   |       2.26   |
                 ----------------------------------------
  no constraints, skipping    0.0000000000000000     

  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
  ---- ---------------- -------- -------- -------- -------- -------- --------
@    1    -317.14467937 -1.2D-02  0.02649  0.01531  0.14476  0.29770     28.9
                                                                    



                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value     Gradient
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       1.66094    0.00092
    2 Stretch                  2     3                       1.03802    0.02649
    3 Bend                     1     2     3               126.02191    0.00083

  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     

                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 Al                     6-311++G(2d,2p)             15       37   7s6p2d
 H                      6-311++G(2d,2p)              6       10   4s2p
 O                      6-311++G(2d,2p)             11       29   5s4p2d


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    20
           Alpha electrons :    10
            Beta electrons :    10
          Charge           :     2
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          This is a Direct SCF calculation.
          AO basis - number of functions:    76
                     number of shells:    32
          Convergence on energy requested:  1.00D-06
          Convergence on density requested:  1.00D-05
          Convergence on gradient requested:  5.00D-04

              XC Information
              --------------
          PerdewBurkeErnzerhof Exchange Functional  1.000          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          Al                  1.25       88          12.0       590
          O                   0.60       49          10.0       434
          H                   0.35       45          13.0       434
          Grid pruning is: on 
          Number of quadrature shells:   182
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        *** iters           *** iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho:  1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul:  1.00D-08


 Loading old vectors from job with title :

swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky

   Time after variat. SCF:     28.9
   Time prior to 1st pass:     28.9

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       62.26            62255786
          Stack Space remaining (MW):       62.26            62258668

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1   -317.1453559502 -3.57D+02  1.06D-03  3.82D-03    29.2
 d= 0,ls=0.0,diis     2   -317.1443271999  1.03D-03  1.79D-03  1.13D-02    29.5
 d= 0,ls=0.0,diis     3   -317.1442001393  1.27D-04  9.62D-04  1.21D-02    29.8
 d= 0,ls=0.0,diis     4   -317.1456959439 -1.50D-03  4.28D-05  2.90D-05    30.1
 d= 0,ls=0.0,diis     5   -317.1456993781 -3.43D-06  1.02D-05  1.46D-07    30.4
 d= 0,ls=0.0,diis     6   -317.1456993388  3.93D-08  6.49D-06  4.07D-07    30.7


         Total DFT energy =     -317.145699338799
      One electron energy =     -508.019661031312
           Coulomb energy =      177.422738960704
    Exchange-Corr. energy =      -26.841883456924
 Nuclear repulsion energy =       40.293106188733

 Numeric. integr. density =       19.999999342236

     Total iterative time =      1.8s



                       DFT Final Molecular Orbital Analysis
                       ------------------------------------

 Vector    1  Occ=2.000000D+00  E=-5.610441D+01
              MO Center=  7.2D-01, -1.3D-01, -2.4D-04, r^2= 5.5D-03
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      0.644162  1 Al s                  1      0.419332  1 Al s          

 Vector    2  Occ=2.000000D+00  E=-1.931045D+01
              MO Center= -9.2D-01,  6.0D-02, -1.2D-03, r^2= 1.5D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    38      0.553220  2 O  s                 39      0.462208  2 O  s          
    47      0.033327  2 O  s          

 Vector    3  Occ=2.000000D+00  E=-4.647759D+00
              MO Center=  7.3D-01, -1.3D-01, -2.6D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.555610  1 Al s                  4      0.557823  1 Al s          
     2     -0.294431  1 Al s                  1     -0.114842  1 Al s          

 Vector    4  Occ=2.000000D+00  E=-3.251293D+00
              MO Center=  7.3D-01, -1.2D-01, -2.2D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      0.661571  1 Al py                 8      0.426460  1 Al py         
    10      0.127756  1 Al px                 7      0.082297  1 Al px         
    14      0.048551  1 Al py         

 Vector    5  Occ=2.000000D+00  E=-3.249994D+00
              MO Center=  7.3D-01, -1.3D-01, -2.4D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      0.673757  1 Al pz                 9      0.434427  1 Al pz         
    15      0.049252  1 Al pz         

 Vector    6  Occ=2.000000D+00  E=-3.246858D+00
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      0.660444  1 Al px                 7      0.426435  1 Al px         
    11     -0.127401  1 Al py                 8     -0.082288  1 Al py         
    13      0.049277  1 Al px         

 Vector    7  Occ=2.000000D+00  E=-1.427502D+00
              MO Center= -8.7D-01,  1.9D-01,  8.3D-04, r^2= 5.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      0.565376  2 O  s                 47      0.374048  2 O  s          
    39     -0.186309  2 O  s                 38     -0.122468  2 O  s          
    67      0.089295  3 H  s                 45      0.060010  2 O  py         
     5      0.056858  1 Al s                 68      0.056146  3 H  s          
     4     -0.052275  1 Al s                 13     -0.052433  1 Al px         

 Vector    8  Occ=2.000000D+00  E=-9.903649D-01
              MO Center= -7.9D-01,  1.4D-01,  2.5D-04, r^2= 9.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    44      0.286399  2 O  px                 5      0.267797  1 Al s          
    45     -0.230684  2 O  py                48      0.205747  2 O  px         
    40      0.192926  2 O  px                68     -0.175302  3 H  s          
    41     -0.158781  2 O  py                67     -0.155651  3 H  s          
    49     -0.152438  2 O  py                 4     -0.136763  1 Al s          

 Vector    9  Occ=2.000000D+00  E=-8.459461D-01
              MO Center= -6.2D-01,  7.0D-02, -3.4D-04, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.352755  1 Al s                 45      0.305880  2 O  py         
    49      0.270575  2 O  py                44      0.217545  2 O  px         
    41      0.210888  2 O  py                43     -0.186195  2 O  s          
    48      0.173930  2 O  px                 4     -0.150649  1 Al s          
    40      0.146114  2 O  px                47     -0.120596  2 O  s          

 Vector   10  Occ=2.000000D+00  E=-8.091447D-01
              MO Center= -7.9D-01,  6.6D-02, -7.9D-04, r^2= 8.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      0.428330  2 O  pz                50      0.378753  2 O  pz         
    42      0.291178  2 O  pz                15      0.126047  1 Al pz         
    18      0.098155  1 Al pz                34     -0.083918  1 Al dxz        
    28     -0.067661  1 Al dxz               12     -0.058209  1 Al pz         
    63      0.049056  2 O  dxz                9     -0.037919  1 Al pz         

 Vector   11  Occ=0.000000D+00  E=-7.697839D-01
              MO Center=  8.1D-01, -2.0D-01, -1.2D-03, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.719793  1 Al s                 13      0.255732  1 Al px         
     4     -0.242802  1 Al s                 44     -0.213501  2 O  px         
     6      0.196104  1 Al s                 48     -0.185444  2 O  px         
     3     -0.165873  1 Al s                 40     -0.143131  2 O  px         
    16      0.122430  1 Al px                10     -0.109340  1 Al px         

 Vector   12  Occ=0.000000D+00  E=-5.760223D-01
              MO Center=  8.0D-01, -9.6D-02,  3.8D-04, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      0.621397  1 Al py                14      0.451999  1 Al py         
    11     -0.184351  1 Al py                33      0.128570  1 Al dxy        
     8     -0.121753  1 Al py                45     -0.102396  2 O  py         
    68     -0.084970  3 H  s                 49     -0.084135  2 O  py         
    41     -0.068816  2 O  py                13      0.067856  1 Al px         

 Vector   13  Occ=0.000000D+00  E=-5.681504D-01
              MO Center=  8.1D-01, -1.3D-01, -7.3D-05, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.626149  1 Al pz                15      0.448013  1 Al pz         
    12     -0.182338  1 Al pz                34      0.162757  1 Al dxz        
    46     -0.154364  2 O  pz                50     -0.151358  2 O  pz         
     9     -0.120496  1 Al pz                42     -0.103968  2 O  pz         
    28      0.076993  1 Al dxz               21      0.057583  1 Al pz         

 Vector   14  Occ=0.000000D+00  E=-4.757022D-01
              MO Center=  6.2D-01, -7.1D-03,  1.3D-03, r^2= 3.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      0.672304  1 Al px                 6     -0.445636  1 Al s          
    51      0.397599  2 O  s                 47      0.346607  2 O  s          
    19      0.339415  1 Al px                13      0.288244  1 Al px         
    32      0.257253  1 Al dxx                5     -0.238720  1 Al s          
    43      0.229995  2 O  s                 69     -0.219751  3 H  s          

 Vector   15  Occ=0.000000D+00  E=-3.596895D-01
              MO Center= -9.3D-01,  9.7D-01,  1.2D-02, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.148845  3 H  s                 47     -0.569017  2 O  s          
    68      0.423048  3 H  s                  6     -0.338225  1 Al s          
    19      0.337307  1 Al px                52      0.313558  2 O  px         
     5     -0.301905  1 Al s                 70      0.303265  3 H  s          
    16      0.275863  1 Al px                49     -0.263462  2 O  py         

 Vector   16  Occ=0.000000D+00  E=-3.032523D-01
              MO Center=  1.2D+00, -2.3D-01, -7.7D-04, r^2= 7.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22     -1.068966  1 Al s                  5      1.004847  1 Al s          
    51     -0.763763  2 O  s                 69      0.708249  3 H  s          
    53     -0.360363  2 O  py                35      0.327439  1 Al dyy        
    37     -0.302618  1 Al dzz               19     -0.175990  1 Al px         
    33      0.175480  1 Al dxy                4     -0.170141  1 Al s          

 Vector   17  Occ=0.000000D+00  E=-2.954492D-01
              MO Center=  7.0D-01, -9.1D-02,  2.2D-04, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    36      1.547287  1 Al dyz               30      0.313478  1 Al dyz        
    34      0.082783  1 Al dxz               50     -0.056696  2 O  pz         
    54      0.047745  2 O  pz                76      0.046785  3 H  pz         
    65      0.033776  2 O  dyz               25      0.031239  1 Al pz         
    15     -0.026251  1 Al pz         

 Vector   18  Occ=0.000000D+00  E=-2.941177D-01
              MO Center=  6.9D-01, -1.8D-01, -1.1D-03, r^2= 4.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      0.770992  2 O  s                 35     -0.682701  1 Al dyy        
    37      0.649497  1 Al dzz                5      0.461389  1 Al s          
    22     -0.433308  1 Al s                  6     -0.423294  1 Al s          
    69     -0.404382  3 H  s                 53      0.382151  2 O  py         
    47     -0.204078  2 O  s                 23     -0.186072  1 Al px         

 Vector   19  Occ=0.000000D+00  E=-2.702766D-01
              MO Center=  5.5D-01,  6.7D-02,  2.2D-03, r^2= 4.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    33      1.298308  1 Al dxy               51     -1.016772  2 O  s          
    69      0.904693  3 H  s                 53     -0.856105  2 O  py         
    22      0.597738  1 Al s                 20      0.575862  1 Al py         
    70     -0.512920  3 H  s                 49      0.431764  2 O  py         
    23     -0.378420  1 Al px                19      0.363506  1 Al px         

 Vector   20  Occ=0.000000D+00  E=-2.535935D-01
              MO Center=  7.2D-02, -7.0D-02, -8.7D-04, r^2= 4.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      1.243681  1 Al dxz               54     -0.624241  2 O  pz         
    25     -0.620581  1 Al pz                21      0.517573  1 Al pz         
    50      0.446658  2 O  pz                28      0.245296  1 Al dxz        
    46      0.185018  2 O  pz                42      0.142258  2 O  pz         
    15      0.057964  1 Al pz         

 Vector   21  Occ=0.000000D+00  E=-2.442873D-01
              MO Center=  7.8D-01, -1.3D-01, -2.3D-04, r^2= 9.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      0.684745  1 Al dxz               21      0.537737  1 Al pz         
    25      0.534385  1 Al pz                18     -0.418932  1 Al pz         
    15     -0.372669  1 Al pz                50      0.141315  2 O  pz         
    36     -0.119313  1 Al dyz               28      0.116019  1 Al dxz        
    12      0.107331  1 Al pz                 9      0.069419  1 Al pz         

 Vector   22  Occ=0.000000D+00  E=-2.427293D-01
              MO Center=  5.6D-02, -3.4D-01, -4.9D-03, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    24      0.690187  1 Al py                51     -0.584864  2 O  s          
    23      0.563553  1 Al px                 6      0.490327  1 Al s          
    19     -0.428330  1 Al px                47      0.356889  2 O  s          
    14     -0.319302  1 Al py                17     -0.295212  1 Al py         
    20      0.273365  1 Al py                70     -0.265034  3 H  s          

 Vector   23  Occ=0.000000D+00  E=-2.130309D-01
              MO Center=  7.2D-01, -2.0D-01, -1.3D-03, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    23      1.662832  1 Al px                22     -1.359931  1 Al s          
     6      1.165377  1 Al s                 51     -0.801948  2 O  s          
    24     -0.732157  1 Al py                70      0.694210  3 H  s          
    69      0.611661  3 H  s                 16     -0.423894  1 Al px         
    19     -0.386780  1 Al px                68      0.269423  3 H  s          

 Vector   24  Occ=0.000000D+00  E=-1.723719D-01
              MO Center= -1.1D+00,  1.1D-01, -8.4D-04, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    70      1.532090  3 H  s                 69     -1.149654  3 H  s          
    19      1.132543  1 Al px                52     -1.048142  2 O  px         
    22     -0.968544  1 Al s                 51      0.952136  2 O  s          
     5      0.762830  1 Al s                 16     -0.633252  1 Al px         
     6     -0.577266  1 Al s                 35      0.318084  1 Al dyy        

 Vector   25  Occ=0.000000D+00  E=-1.407174D-01
              MO Center= -4.3D-01,  5.5D-02, -1.5D-04, r^2= 7.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    54      1.587817  2 O  pz                34      1.251417  1 Al dxz        
    21     -0.971203  1 Al pz                18     -0.283499  1 Al pz         
    28      0.239464  1 Al dxz               36     -0.167784  1 Al dyz        
    50     -0.140063  2 O  pz                15      0.097614  1 Al pz         
    76      0.096215  3 H  pz                46     -0.068064  2 O  pz         

 Vector   26  Occ=0.000000D+00  E=-1.312663D-01
              MO Center= -9.0D-01,  4.9D-01,  5.2D-03, r^2= 9.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.174162  2 O  s                 47     -2.239157  2 O  s          
    19      1.657957  1 Al px                70     -1.286088  3 H  s          
    20      1.190825  1 Al py                23     -0.968075  1 Al px         
    24     -0.670487  1 Al py                33     -0.597102  1 Al dxy        
    52      0.553483  2 O  px                 6     -0.530227  1 Al s          

 Vector   27  Occ=0.000000D+00  E=-1.160021D-01
              MO Center=  1.6D+00, -1.1D-01,  2.0D-03, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.156428  1 Al s                 23     -3.936924  1 Al px         
    19      3.443519  1 Al px                51     -2.606632  2 O  s          
    52     -1.831415  2 O  px                70     -1.646774  3 H  s          
    16     -1.038547  1 Al px                22     -0.861197  1 Al s          
     5     -0.828355  1 Al s                 69      0.601216  3 H  s          

 Vector   28  Occ=0.000000D+00  E=-1.112776D-01
              MO Center= -1.9D-01,  3.0D-02, -2.1D-06, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22      3.942222  1 Al s                 51     -2.975361  2 O  s          
     6     -2.852993  1 Al s                 19     -2.382715  1 Al px         
    70     -2.228985  3 H  s                 20      1.997614  1 Al py         
    52     -1.869170  2 O  px                 5      1.634584  1 Al s          
    24     -1.243190  1 Al py                23      0.987381  1 Al px         

 Vector   29  Occ=0.000000D+00  E=-1.014703D-01
              MO Center=  7.0D-01, -1.3D-01, -2.6D-04, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.990919  1 Al pz                25     -6.251301  1 Al pz         
    18     -0.768230  1 Al pz                15     -0.321634  1 Al pz         
    54     -0.196277  2 O  pz                34     -0.193936  1 Al dxz        
    20     -0.102589  1 Al py                24      0.091730  1 Al py         
    12      0.090097  1 Al pz                 9      0.060863  1 Al pz         

 Vector   30  Occ=0.000000D+00  E=-9.865359D-02
              MO Center=  7.2D-01, -1.4D-01, -4.9D-04, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      6.507267  1 Al py                24     -6.194635  1 Al py         
    70      1.571946  3 H  s                 19      1.316320  1 Al px         
    22     -1.211957  1 Al s                 51      1.019014  2 O  s          
    17     -0.842317  1 Al py                52      0.706702  2 O  px         
    69     -0.638838  3 H  s                 23     -0.579979  1 Al px         

 Vector   31  Occ=0.000000D+00  E=-7.018099D-02
              MO Center=  4.0D-01, -3.1D-01, -3.6D-03, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      9.385110  1 Al s                 19     -8.793331  1 Al px         
    23      7.745558  1 Al px                22     -4.107317  1 Al s          
    51     -3.570852  2 O  s                 52     -2.376075  2 O  px         
    24     -1.754086  1 Al py                70      1.735412  3 H  s          
    20      1.663920  1 Al py                 5     -1.621693  1 Al s          

 Vector   32  Occ=0.000000D+00  E=-5.095009D-02
              MO Center= -7.8D-01, -7.5D-02, -2.8D-03, r^2= 7.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      6.723074  2 O  s                 69     -6.216206  3 H  s          
    53      4.578653  2 O  py                20     -2.618590  1 Al py         
     6     -2.092235  1 Al s                 24      2.009686  1 Al py         
    23     -1.904503  1 Al px                22      1.734658  1 Al s          
    19      1.596881  1 Al px                70     -1.515073  3 H  s          

 Vector   33  Occ=0.000000D+00  E= 8.161256D-02
              MO Center=  5.1D-03,  1.3D-02,  2.0D-04, r^2= 5.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     11.177038  2 O  s                  6     -9.378604  1 Al s          
    16      5.063044  1 Al px                19      3.624315  1 Al px         
    52      3.101371  2 O  px                32     -2.618630  1 Al dxx        
    69     -2.294112  3 H  s                 23     -2.166838  1 Al px         
    47      1.879771  2 O  s                 48      1.503724  2 O  px         

 Vector   34  Occ=0.000000D+00  E= 1.247695D-01
              MO Center= -1.4D+00,  1.0D+00,  1.2D-02, r^2= 6.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.216628  1 Al s                 69     -5.009431  3 H  s          
    19     -3.153713  1 Al px                23      2.867107  1 Al px         
    51     -2.403826  2 O  s                 70      2.343959  3 H  s          
    52     -2.312728  2 O  px                16     -2.234525  1 Al px         
    22     -2.164235  1 Al s                 68      1.869224  3 H  s          

 Vector   35  Occ=0.000000D+00  E= 2.373830D-01
              MO Center= -4.5D-02,  1.4D-01,  1.9D-03, r^2= 7.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      5.277100  1 Al px                51      4.829327  2 O  s          
    19     -3.576847  1 Al px                20      3.309472  1 Al py         
    23      3.061018  1 Al px                52      2.888188  2 O  px         
    24     -2.679403  1 Al py                32     -2.224738  1 Al dxx        
    47      2.044752  2 O  s                 17     -1.783709  1 Al py         

 Vector   36  Occ=0.000000D+00  E= 2.614573D-01
              MO Center=  1.5D+00,  3.8D-01,  9.0D-03, r^2= 7.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6     10.138947  1 Al s                 22     -3.452253  1 Al s          
    32     -3.080963  1 Al dxx               37     -2.916338  1 Al dzz        
    35     -2.891867  1 Al dyy               19      2.383722  1 Al px         
    20      1.948361  1 Al py                24     -1.559949  1 Al py         
    16     -1.511448  1 Al px                23     -1.393778  1 Al px         

 Vector   37  Occ=0.000000D+00  E= 2.627330D-01
              MO Center=  7.5D-01, -1.3D-01, -5.8D-04, r^2= 7.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.303889  1 Al pz                25     -4.527060  1 Al pz         
    18     -3.356330  1 Al pz                15      1.867150  1 Al pz         
    12     -0.260959  1 Al pz                50      0.171478  2 O  pz         
     9     -0.148932  1 Al pz                20     -0.091357  1 Al py         
    34      0.086778  1 Al dxz               24      0.065635  1 Al py         

 Vector   38  Occ=0.000000D+00  E= 2.629814D-01
              MO Center=  3.6D-01, -9.1D-01, -1.2D-02, r^2= 6.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      4.971057  1 Al py                 6     -3.985388  1 Al s          
    24     -3.474967  1 Al py                17     -2.678147  1 Al py         
    32      2.274209  1 Al dxx               16     -2.262073  1 Al px         
    19      1.702810  1 Al px                35      1.637629  1 Al dyy        
    37      1.609683  1 Al dzz               22      1.580955  1 Al s          

 Vector   39  Occ=0.000000D+00  E= 2.727091D-01
              MO Center= -1.3D+00,  6.8D-01,  7.2D-03, r^2= 1.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    76      1.165910  3 H  pz                54     -0.709449  2 O  pz         
    34     -0.553216  1 Al dxz               50     -0.306622  2 O  pz         
    21      0.247746  1 Al pz                18      0.216792  1 Al pz         
    65      0.190065  2 O  dyz               30     -0.188810  1 Al dyz        
    46     -0.133998  2 O  pz                15      0.079379  1 Al pz         

 Vector   40  Occ=0.000000D+00  E= 3.639222D-01
              MO Center= -8.3D-01,  3.8D-01,  3.7D-03, r^2= 4.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      4.045524  1 Al s                 19     -2.621236  1 Al px         
    52     -1.897286  2 O  px                23      1.669024  1 Al px         
    51     -1.532055  2 O  s                 49     -1.519962  2 O  py         
    68      1.342871  3 H  s                 47     -1.319109  2 O  s          
    74      1.187926  3 H  px                20      1.013159  1 Al py         

 Vector   41  Occ=0.000000D+00  E= 4.357758D-01
              MO Center= -3.4D-01,  3.0D-01,  3.7D-03, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      4.888953  2 O  s                  6      4.069195  1 Al s          
    49      2.837493  2 O  py                19     -2.644971  1 Al px         
    51     -2.599974  2 O  s                 68     -2.429941  3 H  s          
    23      2.158708  1 Al px                22     -1.443094  1 Al s          
    33      1.418416  1 Al dxy               75      1.349622  3 H  py         

 Vector   42  Occ=0.000000D+00  E= 5.112971D-01
              MO Center= -2.9D-01, -6.3D-02, -1.6D-03, r^2= 2.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    50      1.756854  2 O  pz                34      1.294766  1 Al dxz        
    28     -0.830103  1 Al dxz               46     -0.700381  2 O  pz         
    54     -0.511167  2 O  pz                18     -0.345792  1 Al pz         
    30      0.255527  1 Al dyz               42     -0.229456  2 O  pz         
    76     -0.229154  3 H  pz                21      0.209542  1 Al pz         

 Vector   43  Occ=0.000000D+00  E= 5.279511D-01
              MO Center= -9.8D-01, -2.9D-01, -6.5D-03, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      7.923066  2 O  s                 51     -3.900760  2 O  s          
    43     -2.576498  2 O  s                 64     -1.204245  2 O  dyy        
    66     -1.173090  2 O  dzz               61     -1.147341  2 O  dxx        
    19     -1.117439  1 Al px                16      1.025385  1 Al px         
    69      0.963168  3 H  s                 32     -0.949239  1 Al dxx        

 Vector   44  Occ=0.000000D+00  E= 6.105969D-01
              MO Center=  7.1D-01, -1.2D-01, -2.1D-04, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    30      1.845078  1 Al dyz               36     -1.123437  1 Al dyz        
    28      0.479033  1 Al dxz               34     -0.469132  1 Al dxz        
    54     -0.153891  2 O  pz                76      0.121216  3 H  pz         
    63     -0.117030  2 O  dxz               21      0.099757  1 Al pz         
    65      0.077051  2 O  dyz               50     -0.065534  2 O  pz         

 Vector   45  Occ=0.000000D+00  E= 6.165297D-01
              MO Center=  6.4D-01, -1.4D-01, -6.6D-04, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     -1.221225  2 O  s                 47      1.160830  2 O  s          
    29      0.968364  1 Al dyy               31     -0.895146  1 Al dzz        
    37      0.620687  1 Al dzz               69      0.623775  3 H  s          
     6      0.586655  1 Al s                 35     -0.550301  1 Al dyy        
    48      0.524469  2 O  px                19     -0.512409  1 Al px         

 Vector   46  Occ=0.000000D+00  E= 6.541192D-01
              MO Center= -1.1D-02, -6.8D-02, -1.0D-03, r^2= 2.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    28      1.513337  1 Al dxz               34     -1.174515  1 Al dxz        
    50      0.936784  2 O  pz                54     -0.925024  2 O  pz         
    21      0.647297  1 Al pz                63     -0.525323  2 O  dxz        
    30     -0.434384  1 Al dyz               46     -0.407187  2 O  pz         
    36      0.338313  1 Al dyz               25     -0.249977  1 Al pz         

 Vector   47  Occ=0.000000D+00  E= 6.789554D-01
              MO Center=  1.0D-01, -1.3D-01, -1.7D-03, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.366317  1 Al s                 51     -5.021913  2 O  s          
    16     -3.233257  1 Al px                48     -2.708258  2 O  px         
     5      2.553254  1 Al s                 47     -2.021797  2 O  s          
    19     -1.679068  1 Al px                32      1.662625  1 Al dxx        
    35     -1.293592  1 Al dyy               37     -1.209974  1 Al dzz        

 Vector   48  Occ=0.000000D+00  E= 7.072150D-01
              MO Center= -2.9D-01, -1.2D-01, -2.4D-03, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    48      2.612873  2 O  px                 6      2.392104  1 Al s          
    19     -2.044896  1 Al px                47      2.044711  2 O  s          
    68      1.525632  3 H  s                 53      1.401049  2 O  py         
    69     -1.369292  3 H  s                 49     -1.360804  2 O  py         
     5     -1.261449  1 Al s                 23      1.221655  1 Al px         

 Vector   49  Occ=0.000000D+00  E= 7.380802D-01
              MO Center= -2.2D-01, -1.8D-02, -7.5D-04, r^2= 3.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.164965  2 O  s                  6     -3.686546  1 Al s          
    47     -3.477907  2 O  s                 69     -2.399458  3 H  s          
    19      2.346977  1 Al px                53      1.947123  2 O  py         
    23     -1.784157  1 Al px                27     -1.290048  1 Al dxy        
    20     -1.265175  1 Al py                33      1.208387  1 Al dxy        

 Vector   50  Occ=0.000000D+00  E= 8.459996D-01
              MO Center= -1.3D+00,  9.1D-01,  1.0D-02, r^2= 2.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      3.078461  3 H  s                 47     -2.124472  2 O  s          
    75     -2.100740  3 H  py                 6     -1.523507  1 Al s          
    68      1.406518  3 H  s                 74      1.115113  3 H  px         
    52      0.984494  2 O  px                19      0.850121  1 Al px         
    49     -0.825945  2 O  py                53     -0.819111  2 O  py         

 Vector   51  Occ=0.000000D+00  E= 1.036108D+00
              MO Center= -7.5D-01,  1.1D-01, -9.3D-05, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    63      1.337057  2 O  dxz               65      1.135523  2 O  dyz        
    28      0.633468  1 Al dxz               50      0.453529  2 O  pz         
    76     -0.330917  3 H  pz                34      0.236110  1 Al dxz        
    18     -0.215066  1 Al pz                21      0.187339  1 Al pz         
    36     -0.172132  1 Al dyz               15     -0.153114  1 Al pz         

 Vector   52  Occ=0.000000D+00  E= 1.182956D+00
              MO Center= -8.5D-01,  3.0D-01,  2.6D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      2.469489  2 O  s                 47      2.057431  2 O  s          
    16      1.520842  1 Al px                48      1.428463  2 O  px         
    62      1.331885  2 O  dxy               69     -1.191167  3 H  s          
    32     -1.155667  1 Al dxx               74     -0.900129  3 H  px         
    66     -0.813727  2 O  dzz               27      0.735038  1 Al dxy        

 Vector   53  Occ=0.000000D+00  E= 1.211521D+00
              MO Center= -9.4D-01,  1.9D-01,  7.5D-04, r^2= 1.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    65      1.584409  2 O  dyz               63     -1.201652  2 O  dxz        
    76     -0.829130  3 H  pz                28     -0.521828  1 Al dxz        
    50      0.381392  2 O  pz                15      0.157130  1 Al pz         
    34      0.145893  1 Al dxz               18     -0.116886  1 Al pz         
    54      0.113156  2 O  pz                36     -0.078399  1 Al dyz        

 Vector   54  Occ=0.000000D+00  E= 1.300248D+00
              MO Center=  7.6D-01, -1.3D-01, -2.0D-04, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      8.583270  1 Al s                  6      8.262627  1 Al s          
    32     -4.385640  1 Al dxx               35     -4.200692  1 Al dyy        
    37     -4.195773  1 Al dzz                4     -3.143376  1 Al s          
    31     -2.943416  1 Al dzz               29     -2.923286  1 Al dyy        
    26     -2.596356  1 Al dxx               22     -2.269376  1 Al s          

 Vector   55  Occ=0.000000D+00  E= 1.695742D+00
              MO Center= -9.9D-01,  1.5D-01,  3.2D-05, r^2= 1.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      6.848312  3 H  s                 47     -4.182502  2 O  s          
    49     -3.944506  2 O  py                48      2.895027  2 O  px         
    75     -2.452393  3 H  py                74      1.588011  3 H  px         
    62      1.565872  2 O  dxy               64     -1.525390  2 O  dyy        
    69     -1.276271  3 H  s                  6      0.987853  1 Al s          

 Vector   56  Occ=0.000000D+00  E= 1.787677D+00
              MO Center= -6.2D-01,  8.6D-02, -1.2D-04, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      6.905450  2 O  s                 68     -2.554524  3 H  s          
     5     -1.793051  1 Al s                 66     -1.652564  2 O  dzz        
    13      1.563164  1 Al px                49      1.476651  2 O  py         
    51     -1.477620  2 O  s                 62     -1.430430  2 O  dxy        
    43     -1.361742  2 O  s                 75      1.328231  3 H  py         

 Vector   57  Occ=0.000000D+00  E= 2.062219D+00
              MO Center= -1.2D+00,  6.9D-01,  7.4D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      2.168779  3 H  s                 69     -1.625539  3 H  s          
    67     -1.437276  3 H  s                 47      1.409443  2 O  s          
     6      1.357257  1 Al s                 61     -1.153160  2 O  dxx        
    19     -1.010706  1 Al px                70      0.944814  3 H  s          
    23      0.918659  1 Al px                66     -0.759790  2 O  dzz        

 Vector   58  Occ=0.000000D+00  E= 2.551959D+00
              MO Center= -9.6D-01,  5.1D-02, -1.4D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      8.390588  2 O  s                 51     -2.676404  2 O  s          
    64     -2.651932  2 O  dyy               66     -2.389870  2 O  dzz        
    61     -2.365440  2 O  dxx               43     -1.246872  2 O  s          
    69      1.161732  3 H  s                 19     -1.150337  1 Al px         
    16      1.083264  1 Al px                 6      0.965793  1 Al s          

 Vector   59  Occ=0.000000D+00  E= 3.207124D+00
              MO Center= -1.4D+00,  8.8D-01,  9.9D-03, r^2= 5.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    73      1.240133  3 H  pz                76     -0.748987  3 H  pz         
    54      0.271280  2 O  pz                65     -0.200581  2 O  dyz        
    46      0.180879  2 O  pz                63      0.174864  2 O  dxz        
    42     -0.168015  2 O  pz                34      0.155284  1 Al dxz        
    18     -0.089424  1 Al pz                36      0.079647  1 Al dyz        

 Vector   60  Occ=0.000000D+00  E= 3.324723D+00
              MO Center= -1.4D+00,  8.5D-01,  9.4D-03, r^2= 6.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.055583  1 Al s                 71     -1.034334  3 H  px         
    51     -0.880993  2 O  s                  5      0.747384  1 Al s          
    52     -0.708293  2 O  px                72     -0.710464  3 H  py         
    74      0.681369  3 H  px                48     -0.542578  2 O  px         
    75      0.543468  3 H  py                19     -0.487455  1 Al px         

 Vector   61  Occ=0.000000D+00  E= 3.510075D+00
              MO Center= -1.3D+00,  6.5D-01,  6.8D-03, r^2= 9.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.702353  3 H  s                 47     -1.453725  2 O  s          
    72      1.013771  3 H  py                68     -0.880262  3 H  s          
    64      0.821679  2 O  dyy               62     -0.780639  2 O  dxy        
    71     -0.703540  3 H  px                53     -0.677830  2 O  py         
     6     -0.651337  1 Al s                 49      0.636287  2 O  py         

 Vector   62  Occ=0.000000D+00  E= 4.350627D+00
              MO Center= -9.4D-01,  6.7D-02, -1.1D-03, r^2= 5.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      1.552258  2 O  pz                42     -1.263159  2 O  pz         
    50     -1.026676  2 O  pz                54      0.345141  2 O  pz         
    21     -0.211643  1 Al pz                73     -0.206148  3 H  pz         
    76      0.177247  3 H  pz                34     -0.166933  1 Al dxz        
    18      0.124776  1 Al pz                25      0.074055  1 Al pz         

 Vector   63  Occ=0.000000D+00  E= 4.458930D+00
              MO Center= -9.2D-01,  8.1D-02, -8.4D-04, r^2= 6.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      1.977190  2 O  s                 48      1.647198  2 O  px         
    44     -1.458993  2 O  px                16      1.239701  1 Al px         
    40      1.108510  2 O  px                32     -1.042540  1 Al dxx        
    51      0.779495  2 O  s                 45     -0.768892  2 O  py         
    41      0.603551  2 O  py                19     -0.589877  1 Al px         

 Vector   64  Occ=0.000000D+00  E= 5.118370D+00
              MO Center= -9.5D-01,  2.5D-01,  1.6D-03, r^2= 7.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    45      1.586072  2 O  py                68     -1.357398  3 H  s          
    41     -1.018288  2 O  py                62     -1.016706  2 O  dxy        
    44     -0.903889  2 O  px                 5      0.869011  1 Al s          
    64      0.797628  2 O  dyy               72      0.789742  3 H  py         
    47      0.636665  2 O  s                  3     -0.621019  1 Al s          

 Vector   65  Occ=0.000000D+00  E= 5.590832D+00
              MO Center=  6.4D-01, -1.0D-01, -1.1D-04, r^2= 9.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      4.711461  1 Al s                  6      3.199539  1 Al s          
     3     -2.552673  1 Al s                 26     -2.090043  1 Al dxx        
    29     -1.996459  1 Al dyy               31     -1.999512  1 Al dzz        
    35     -1.758210  1 Al dyy               37     -1.760915  1 Al dzz        
    32     -1.713218  1 Al dxx                4      1.454347  1 Al s          

 Vector   66  Occ=0.000000D+00  E= 6.103098D+00
              MO Center= -9.2D-01,  6.3D-02, -1.1D-03, r^2= 3.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    57      1.483118  2 O  dxz               59      1.281527  2 O  dyz        
    63     -0.749695  2 O  dxz               65     -0.653911  2 O  dyz        
    34     -0.170465  1 Al dxz               50     -0.138693  2 O  pz         
    18      0.121499  1 Al pz                76      0.102611  3 H  pz         
    21     -0.092228  1 Al pz                25      0.076672  1 Al pz         

 Vector   67  Occ=0.000000D+00  E= 6.157781D+00
              MO Center= -9.1D-01,  7.0D-02, -9.8D-04, r^2= 3.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    56      1.300568  2 O  dxy               51     -0.852728  2 O  s          
    60     -0.821098  2 O  dzz               62     -0.712863  2 O  dxy        
    47     -0.622623  2 O  s                 58      0.605152  2 O  dyy        
     6      0.551637  1 Al s                 66      0.507242  2 O  dzz        
     5      0.495310  1 Al s                 16     -0.405020  1 Al px         

 Vector   68  Occ=0.000000D+00  E= 6.202205D+00
              MO Center= -9.2D-01,  5.6D-02, -1.2D-03, r^2= 3.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    59      1.501465  2 O  dyz               57     -1.295605  2 O  dxz        
    65     -0.878017  2 O  dyz               63      0.754114  2 O  dxz        
    76      0.217472  3 H  pz                28      0.101701  1 Al dxz        
    34      0.079552  1 Al dxz               21      0.077830  1 Al pz         
    50     -0.074855  2 O  pz                25     -0.060302  1 Al pz         

 Vector   69  Occ=0.000000D+00  E= 6.539392D+00
              MO Center= -9.1D-01,  5.4D-02, -1.2D-03, r^2= 4.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      2.201087  2 O  s                 55     -1.092489  2 O  dxx        
     5     -0.826001  1 Al s                 56      0.787068  2 O  dxy        
    48      0.782829  2 O  px                66     -0.779562  2 O  dzz        
    64     -0.675085  2 O  dyy               13      0.654698  1 Al px         
    60      0.637148  2 O  dzz               61      0.608763  2 O  dxx        

 Vector   70  Occ=0.000000D+00  E= 6.660694D+00
              MO Center= -9.3D-01,  7.4D-02, -9.7D-04, r^2= 4.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68     -2.179003  3 H  s                 47      2.008995  2 O  s          
    49      1.453701  2 O  py                56      1.313013  2 O  dxy        
    62     -1.154723  2 O  dxy               48     -1.073368  2 O  px         
    75      0.982344  3 H  py                58     -0.929491  2 O  dyy        
    64      0.741498  2 O  dyy               74     -0.549904  3 H  px         

 Vector   71  Occ=0.000000D+00  E= 7.124339D+00
              MO Center=  7.2D-01, -1.2D-01, -2.4D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.285606  1 Al pz                21     -1.194722  1 Al pz         
     9     -1.151690  1 Al pz                15     -0.945999  1 Al pz         
    18      0.834653  1 Al pz                25      0.836043  1 Al pz         
    63      0.154915  2 O  dxz               57     -0.131670  2 O  dxz        
    65     -0.036947  2 O  dyz               59      0.031976  2 O  dyz        

 Vector   72  Occ=0.000000D+00  E= 7.136008D+00
              MO Center=  7.1D-01, -1.2D-01, -2.5D-04, r^2= 4.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.269267  1 Al py                20     -1.165017  1 Al py         
     8     -1.134752  1 Al py                14     -0.946757  1 Al py         
    17      0.838779  1 Al py                24      0.816713  1 Al py         
    62      0.253732  2 O  dxy               16      0.218557  1 Al px         
    56     -0.210002  2 O  dxy               10      0.200462  1 Al px         

 Vector   73  Occ=0.000000D+00  E= 7.357248D+00
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13     -1.354148  1 Al px                10      1.329558  1 Al px         
     7     -1.140522  1 Al px                19     -1.019304  1 Al px         
    16      0.954384  1 Al px                23      0.738631  1 Al px         
     5      0.677993  1 Al s                 47     -0.582153  2 O  s          
    48     -0.403597  2 O  px                51      0.346608  2 O  s          

 Vector   74  Occ=0.000000D+00  E= 1.691676D+01
              MO Center= -9.3D-01,  5.3D-02, -1.3D-03, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      7.884166  2 O  s                 47      5.434590  2 O  s          
    55     -3.300781  2 O  dxx               60     -3.311196  2 O  dzz        
    58     -3.291239  2 O  dyy               61     -2.592739  2 O  dxx        
    64     -2.595469  2 O  dyy               66     -2.571762  2 O  dzz        
    39     -1.982356  2 O  s                 51     -1.593314  2 O  s          

 Vector   75  Occ=0.000000D+00  E= 6.556099D+01
              MO Center= -9.3D-01,  5.2D-02, -1.3D-03, r^2= 4.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      5.398520  2 O  s                 47      5.301784  2 O  s          
    39     -4.294223  2 O  s                 38      2.702219  2 O  s          
    64     -2.315498  2 O  dyy               55     -2.301845  2 O  dxx        
    60     -2.308545  2 O  dzz               58     -2.293982  2 O  dyy        
    61     -2.299835  2 O  dxx               66     -2.272506  2 O  dzz        

 Vector   76  Occ=0.000000D+00  E= 1.213657D+02
              MO Center=  7.2D-01, -1.3D-01, -2.4D-04, r^2= 4.6D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      1.879357  1 Al s                  1     -1.562662  1 Al s          
     3     -1.398215  1 Al s                  5      0.927737  1 Al s          
     4      0.673420  1 Al s                  6      0.615788  1 Al s          
    26     -0.445269  1 Al dxx               29     -0.428259  1 Al dyy        
    31     -0.428351  1 Al dzz               32     -0.356388  1 Al dxx        


 center of mass
 --------------
 x =   0.14294002 y =  -0.06397099 z =  -0.00062249

 moments of inertia (a.u.)
 ------------------
           4.660584775934          16.237174764275           0.004285208585
          16.237174764275         105.625497686701          -0.032435544233
           0.004285208585          -0.032435544233         110.285148902773

     Multipole analysis of the density
     ---------------------------------

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0      2.000000    -10.000000    -10.000000     22.000000

     1   1 0 0      2.540436      0.699627      0.699627      1.141181
     1   0 1 0     -0.007175      0.204954      0.204954     -0.417082
     1   0 0 1      0.005526      0.004560      0.004560     -0.003595

     2   2 0 0      1.080735    -27.408172    -27.408172     55.897079
     2   1 1 0     -3.521644      3.487116      3.487116    -10.495877
     2   1 0 1     -0.032255     -0.001021     -0.001021     -0.030213
     2   0 2 0     -5.371151     -4.650405     -4.650405      3.929659
     2   0 1 1      0.026339     -0.004049     -0.004049      0.034436
     2   0 0 2     -7.696231     -3.848335     -3.848335      0.000439

 Line search: 
     step= 1.00 grad=-1.9D-03 hess= 8.7D-04 energy=   -317.145699 mode=accept  
 new step= 1.00                   predicted energy=   -317.145699
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     

          --------
          Step   2
          --------


                         Geometry "geometry" -> "geometry"
                         ---------------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 Al                  13.0000     0.72409657    -0.12535230    -0.00023555
    2 O                    8.0000    -0.92431355     0.05967351    -0.00117269
    3 H                    1.0000    -1.41485983     0.93148152     0.01054142

      Atomic Mass 
      ----------- 

      Al                26.981540
      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)      40.2931061887

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     1.1411811805    -0.4170819684    -0.0035947147


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 Al                     6-311++G(2d,2p)             15       37   7s6p2d
 H                      6-311++G(2d,2p)              6       10   4s2p
 O                      6-311++G(2d,2p)             11       29   5s4p2d


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    20
           Alpha electrons :    10
            Beta electrons :    10
          Charge           :     2
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          This is a Direct SCF calculation.
          AO basis - number of functions:    76
                     number of shells:    32
          Convergence on energy requested:  1.00D-06
          Convergence on density requested:  1.00D-05
          Convergence on gradient requested:  5.00D-04

              XC Information
              --------------
          PerdewBurkeErnzerhof Exchange Functional  1.000          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          Al                  1.25       88          12.0       590
          O                   0.60       49          10.0       434
          H                   0.35       45          13.0       434
          Grid pruning is: on 
          Number of quadrature shells:   182
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        *** iters           *** iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho:  1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul:  1.00D-08


 Loading old vectors from job with title :

swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky

   Time after variat. SCF:     30.8
   Time prior to 1st pass:     30.8

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       62.26            62255786
          Stack Space remaining (MW):       62.26            62258668

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1   -317.1456993997 -3.57D+02  1.69D-06  1.07D-09    31.2
 d= 0,ls=0.0,diis     2   -317.1456993972  2.52D-09  1.43D-06  2.94D-08    31.6


         Total DFT energy =     -317.145699397223
      One electron energy =     -508.020828792686
           Coulomb energy =      177.424120643068
    Exchange-Corr. energy =      -26.842097436338
 Nuclear repulsion energy =       40.293106188733

 Numeric. integr. density =       19.999999345047

     Total iterative time =      0.8s



                       DFT Final Molecular Orbital Analysis
                       ------------------------------------

 Vector    1  Occ=2.000000D+00  E=-5.610442D+01
              MO Center=  7.2D-01, -1.3D-01, -2.4D-04, r^2= 5.5D-03
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      0.644162  1 Al s                  1      0.419332  1 Al s          

 Vector    2  Occ=2.000000D+00  E=-1.931045D+01
              MO Center= -9.2D-01,  6.0D-02, -1.2D-03, r^2= 1.5D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    38      0.553220  2 O  s                 39      0.462208  2 O  s          
    47      0.033327  2 O  s          

 Vector    3  Occ=2.000000D+00  E=-4.647761D+00
              MO Center=  7.3D-01, -1.3D-01, -2.6D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.555610  1 Al s                  4      0.557822  1 Al s          
     2     -0.294431  1 Al s                  1     -0.114842  1 Al s          

 Vector    4  Occ=2.000000D+00  E=-3.251296D+00
              MO Center=  7.3D-01, -1.2D-01, -2.2D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      0.661575  1 Al py                 8      0.426462  1 Al py         
    10      0.127736  1 Al px                 7      0.082284  1 Al px         
    14      0.048551  1 Al py         

 Vector    5  Occ=2.000000D+00  E=-3.249996D+00
              MO Center=  7.3D-01, -1.3D-01, -2.4D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      0.673757  1 Al pz                 9      0.434427  1 Al pz         
    15      0.049252  1 Al pz         

 Vector    6  Occ=2.000000D+00  E=-3.246861D+00
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      0.660448  1 Al px                 7      0.426437  1 Al px         
    11     -0.127381  1 Al py                 8     -0.082276  1 Al py         
    13      0.049277  1 Al px         

 Vector    7  Occ=2.000000D+00  E=-1.427505D+00
              MO Center= -8.7D-01,  1.9D-01,  8.3D-04, r^2= 5.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      0.565377  2 O  s                 47      0.374049  2 O  s          
    39     -0.186309  2 O  s                 38     -0.122468  2 O  s          
    67      0.089294  3 H  s                 45      0.060011  2 O  py         
     5      0.056858  1 Al s                 68      0.056145  3 H  s          
     4     -0.052275  1 Al s                 13     -0.052434  1 Al px         

 Vector    8  Occ=2.000000D+00  E=-9.903670D-01
              MO Center= -7.9D-01,  1.4D-01,  2.5D-04, r^2= 9.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    44      0.286399  2 O  px                 5      0.267796  1 Al s          
    45     -0.230685  2 O  py                48      0.205747  2 O  px         
    40      0.192927  2 O  px                68     -0.175302  3 H  s          
    41     -0.158781  2 O  py                67     -0.155651  3 H  s          
    49     -0.152438  2 O  py                 4     -0.136763  1 Al s          

 Vector    9  Occ=2.000000D+00  E=-8.459486D-01
              MO Center= -6.2D-01,  7.0D-02, -3.4D-04, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.352749  1 Al s                 45      0.305881  2 O  py         
    49      0.270576  2 O  py                44      0.217547  2 O  px         
    41      0.210889  2 O  py                43     -0.186196  2 O  s          
    48      0.173931  2 O  px                 4     -0.150647  1 Al s          
    40      0.146115  2 O  px                47     -0.120595  2 O  s          

 Vector   10  Occ=2.000000D+00  E=-8.091477D-01
              MO Center= -7.9D-01,  6.6D-02, -7.9D-04, r^2= 8.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      0.428330  2 O  pz                50      0.378753  2 O  pz         
    42      0.291179  2 O  pz                15      0.126046  1 Al pz         
    18      0.098154  1 Al pz                34     -0.083918  1 Al dxz        
    28     -0.067661  1 Al dxz               12     -0.058209  1 Al pz         
    63      0.049057  2 O  dxz                9     -0.037919  1 Al pz         

 Vector   11  Occ=0.000000D+00  E=-7.697849D-01
              MO Center=  8.1D-01, -2.0D-01, -1.2D-03, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.719798  1 Al s                 13      0.255730  1 Al px         
     4     -0.242804  1 Al s                 44     -0.213499  2 O  px         
     6      0.196104  1 Al s                 48     -0.185442  2 O  px         
     3     -0.165875  1 Al s                 40     -0.143129  2 O  px         
    16      0.122430  1 Al px                10     -0.109340  1 Al px         

 Vector   12  Occ=0.000000D+00  E=-5.760233D-01
              MO Center=  8.0D-01, -9.6D-02,  3.8D-04, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      0.621398  1 Al py                14      0.451999  1 Al py         
    11     -0.184351  1 Al py                33      0.128568  1 Al dxy        
     8     -0.121753  1 Al py                45     -0.102396  2 O  py         
    68     -0.084970  3 H  s                 49     -0.084135  2 O  py         
    41     -0.068816  2 O  py                13      0.067854  1 Al px         

 Vector   13  Occ=0.000000D+00  E=-5.681515D-01
              MO Center=  8.1D-01, -1.3D-01, -7.3D-05, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.626149  1 Al pz                15      0.448013  1 Al pz         
    12     -0.182338  1 Al pz                34      0.162755  1 Al dxz        
    46     -0.154364  2 O  pz                50     -0.151358  2 O  pz         
     9     -0.120496  1 Al pz                42     -0.103968  2 O  pz         
    28      0.076991  1 Al dxz               21      0.057583  1 Al pz         

 Vector   14  Occ=0.000000D+00  E=-4.757033D-01
              MO Center=  6.2D-01, -7.1D-03,  1.3D-03, r^2= 3.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      0.672308  1 Al px                 6     -0.445635  1 Al s          
    51      0.397600  2 O  s                 47      0.346610  2 O  s          
    19      0.339417  1 Al px                13      0.288245  1 Al px         
    32      0.257251  1 Al dxx                5     -0.238723  1 Al s          
    43      0.229995  2 O  s                 69     -0.219750  3 H  s          

 Vector   15  Occ=0.000000D+00  E=-3.596904D-01
              MO Center= -9.3D-01,  9.7D-01,  1.2D-02, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.148842  3 H  s                 47     -0.569016  2 O  s          
    68      0.423048  3 H  s                  6     -0.338224  1 Al s          
    19      0.337309  1 Al px                52      0.313560  2 O  px         
     5     -0.301909  1 Al s                 70      0.303262  3 H  s          
    16      0.275865  1 Al px                49     -0.263462  2 O  py         

 Vector   16  Occ=0.000000D+00  E=-3.032531D-01
              MO Center=  1.2D+00, -2.3D-01, -7.7D-04, r^2= 7.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22     -1.068953  1 Al s                  5      1.004844  1 Al s          
    51     -0.763777  2 O  s                 69      0.708256  3 H  s          
    53     -0.360368  2 O  py                35      0.327451  1 Al dyy        
    37     -0.302627  1 Al dzz               19     -0.175997  1 Al px         
    33      0.175478  1 Al dxy                4     -0.170140  1 Al s          

 Vector   17  Occ=0.000000D+00  E=-2.954503D-01
              MO Center=  7.0D-01, -9.1D-02,  2.2D-04, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    36      1.547287  1 Al dyz               30      0.313478  1 Al dyz        
    34      0.082778  1 Al dxz               50     -0.056698  2 O  pz         
    54      0.047746  2 O  pz                76      0.046785  3 H  pz         
    65      0.033777  2 O  dyz               25      0.031240  1 Al pz         
    15     -0.026251  1 Al pz         

 Vector   18  Occ=0.000000D+00  E=-2.941187D-01
              MO Center=  6.9D-01, -1.8D-01, -1.1D-03, r^2= 4.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      0.770975  2 O  s                 35     -0.682696  1 Al dyy        
    37      0.649493  1 Al dzz                5      0.461405  1 Al s          
    22     -0.433318  1 Al s                  6     -0.423303  1 Al s          
    69     -0.404364  3 H  s                 53      0.382140  2 O  py         
    47     -0.204077  2 O  s                 23     -0.186070  1 Al px         

 Vector   19  Occ=0.000000D+00  E=-2.702778D-01
              MO Center=  5.5D-01,  6.7D-02,  2.2D-03, r^2= 4.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    33      1.298310  1 Al dxy               51     -1.016781  2 O  s          
    69      0.904690  3 H  s                 53     -0.856104  2 O  py         
    22      0.597738  1 Al s                 20      0.575870  1 Al py         
    70     -0.512918  3 H  s                 49      0.431762  2 O  py         
    23     -0.378412  1 Al px                19      0.363495  1 Al px         

 Vector   20  Occ=0.000000D+00  E=-2.535946D-01
              MO Center=  7.2D-02, -7.0D-02, -8.7D-04, r^2= 4.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      1.243708  1 Al dxz               54     -0.624241  2 O  pz         
    25     -0.620558  1 Al pz                21      0.517593  1 Al pz         
    50      0.446662  2 O  pz                28      0.245301  1 Al dxz        
    46      0.185020  2 O  pz                42      0.142259  2 O  pz         
    15      0.057949  1 Al pz         

 Vector   21  Occ=0.000000D+00  E=-2.442882D-01
              MO Center=  7.8D-01, -1.3D-01, -2.3D-04, r^2= 9.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      0.684696  1 Al dxz               21      0.537730  1 Al pz         
    25      0.534396  1 Al pz                18     -0.418933  1 Al pz         
    15     -0.372672  1 Al pz                50      0.141296  2 O  pz         
    36     -0.119307  1 Al dyz               28      0.116010  1 Al dxz        
    12      0.107332  1 Al pz                 9      0.069420  1 Al pz         

 Vector   22  Occ=0.000000D+00  E=-2.427298D-01
              MO Center=  5.6D-02, -3.4D-01, -4.9D-03, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    24      0.690177  1 Al py                51     -0.584869  2 O  s          
    23      0.563553  1 Al px                 6      0.490338  1 Al s          
    19     -0.428335  1 Al px                47      0.356888  2 O  s          
    14     -0.319303  1 Al py                17     -0.295212  1 Al py         
    20      0.273373  1 Al py                70     -0.265032  3 H  s          

 Vector   23  Occ=0.000000D+00  E=-2.130315D-01
              MO Center=  7.2D-01, -2.0D-01, -1.3D-03, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    23      1.662804  1 Al px                22     -1.359917  1 Al s          
     6      1.165359  1 Al s                 51     -0.801944  2 O  s          
    24     -0.732143  1 Al py                70      0.694200  3 H  s          
    69      0.611667  3 H  s                 16     -0.423899  1 Al px         
    19     -0.386748  1 Al px                68      0.269424  3 H  s          

 Vector   24  Occ=0.000000D+00  E=-1.723724D-01
              MO Center= -1.1D+00,  1.1D-01, -8.4D-04, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    70      1.532080  3 H  s                 69     -1.149648  3 H  s          
    19      1.132565  1 Al px                52     -1.048134  2 O  px         
    22     -0.968534  1 Al s                 51      0.952152  2 O  s          
     5      0.762832  1 Al s                 16     -0.633251  1 Al px         
     6     -0.577284  1 Al s                 35      0.318082  1 Al dyy        

 Vector   25  Occ=0.000000D+00  E=-1.407181D-01
              MO Center= -4.3D-01,  5.5D-02, -1.5D-04, r^2= 7.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    54      1.587817  2 O  pz                34      1.251415  1 Al dxz        
    21     -0.971205  1 Al pz                18     -0.283497  1 Al pz         
    28      0.239464  1 Al dxz               36     -0.167784  1 Al dyz        
    50     -0.140063  2 O  pz                15      0.097615  1 Al pz         
    76      0.096215  3 H  pz                46     -0.068064  2 O  pz         

 Vector   26  Occ=0.000000D+00  E=-1.312670D-01
              MO Center= -9.0D-01,  4.9D-01,  5.2D-03, r^2= 9.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.174211  2 O  s                 47     -2.239168  2 O  s          
    19      1.657984  1 Al px                70     -1.286064  3 H  s          
    20      1.190811  1 Al py                23     -0.968086  1 Al px         
    24     -0.670481  1 Al py                33     -0.597093  1 Al dxy        
    52      0.553526  2 O  px                 6     -0.530281  1 Al s          

 Vector   27  Occ=0.000000D+00  E=-1.160025D-01
              MO Center=  1.6D+00, -1.1D-01,  2.0D-03, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.156371  1 Al s                 23     -3.936873  1 Al px         
    19      3.443430  1 Al px                51     -2.606706  2 O  s          
    52     -1.831468  2 O  px                70     -1.646838  3 H  s          
    16     -1.038561  1 Al px                22     -0.861102  1 Al s          
     5     -0.828316  1 Al s                 69      0.601232  3 H  s          

 Vector   28  Occ=0.000000D+00  E=-1.112779D-01
              MO Center= -1.9D-01,  3.0D-02, -1.9D-06, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22      3.942244  1 Al s                 51     -2.975269  2 O  s          
     6     -2.853128  1 Al s                 19     -2.382830  1 Al px         
    70     -2.228952  3 H  s                 20      1.997576  1 Al py         
    52     -1.869116  2 O  px                 5      1.634604  1 Al s          
    24     -1.243161  1 Al py                23      0.987511  1 Al px         

 Vector   29  Occ=0.000000D+00  E=-1.014706D-01
              MO Center=  7.0D-01, -1.3D-01, -2.6D-04, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.990915  1 Al pz                25     -6.251300  1 Al pz         
    18     -0.768227  1 Al pz                15     -0.321634  1 Al pz         
    54     -0.196278  2 O  pz                34     -0.193938  1 Al dxz        
    20     -0.102589  1 Al py                24      0.091730  1 Al py         
    12      0.090096  1 Al pz                 9      0.060863  1 Al pz         

 Vector   30  Occ=0.000000D+00  E=-9.865390D-02
              MO Center=  7.2D-01, -1.4D-01, -4.9D-04, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      6.507276  1 Al py                24     -6.194646  1 Al py         
    70      1.571938  3 H  s                 19      1.316266  1 Al px         
    22     -1.211936  1 Al s                 51      1.018982  2 O  s          
    17     -0.842316  1 Al py                52      0.706677  2 O  px         
    69     -0.638847  3 H  s                 23     -0.579939  1 Al px         

 Vector   31  Occ=0.000000D+00  E=-7.018161D-02
              MO Center=  4.0D-01, -3.1D-01, -3.6D-03, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      9.385052  1 Al s                 19     -8.793311  1 Al px         
    23      7.745554  1 Al px                22     -4.107311  1 Al s          
    51     -3.570769  2 O  s                 52     -2.376065  2 O  px         
    24     -1.754057  1 Al py                70      1.735408  3 H  s          
    20      1.663883  1 Al py                 5     -1.621690  1 Al s          

 Vector   32  Occ=0.000000D+00  E=-5.095060D-02
              MO Center= -7.8D-01, -7.5D-02, -2.8D-03, r^2= 7.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      6.723073  2 O  s                 69     -6.216197  3 H  s          
    53      4.578650  2 O  py                20     -2.618601  1 Al py         
     6     -2.092256  1 Al s                 24      2.009699  1 Al py         
    23     -1.904533  1 Al px                22      1.734678  1 Al s          
    19      1.596910  1 Al px                70     -1.515088  3 H  s          

 Vector   33  Occ=0.000000D+00  E= 8.161154D-02
              MO Center=  5.1D-03,  1.3D-02,  2.0D-04, r^2= 5.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     11.177043  2 O  s                  6     -9.378641  1 Al s          
    16      5.063027  1 Al px                19      3.624363  1 Al px         
    52      3.101375  2 O  px                32     -2.618621  1 Al dxx        
    69     -2.294096  3 H  s                 23     -2.166877  1 Al px         
    47      1.879751  2 O  s                 48      1.503719  2 O  px         

 Vector   34  Occ=0.000000D+00  E= 1.247689D-01
              MO Center= -1.4D+00,  1.0D+00,  1.2D-02, r^2= 6.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.216606  1 Al s                 69     -5.009435  3 H  s          
    19     -3.153712  1 Al px                23      2.867109  1 Al px         
    51     -2.403805  2 O  s                 70      2.343962  3 H  s          
    52     -2.312723  2 O  px                16     -2.234514  1 Al px         
    22     -2.164234  1 Al s                 68      1.869225  3 H  s          

 Vector   35  Occ=0.000000D+00  E= 2.373817D-01
              MO Center= -4.5D-02,  1.4D-01,  1.9D-03, r^2= 7.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      5.277107  1 Al px                51      4.829366  2 O  s          
    19     -3.576827  1 Al px                20      3.309476  1 Al py         
    23      3.061012  1 Al px                52      2.888199  2 O  px         
    24     -2.679410  1 Al py                32     -2.224795  1 Al dxx        
    47      2.044760  2 O  s                 17     -1.783711  1 Al py         

 Vector   36  Occ=0.000000D+00  E= 2.614566D-01
              MO Center=  1.5D+00,  3.8D-01,  9.0D-03, r^2= 7.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6     10.138506  1 Al s                 22     -3.452057  1 Al s          
    32     -3.080665  1 Al dxx               37     -2.916139  1 Al dzz        
    35     -2.891666  1 Al dyy               19      2.383959  1 Al px         
    20      1.948907  1 Al py                24     -1.560326  1 Al py         
    16     -1.511784  1 Al px                23     -1.393968  1 Al px         

 Vector   37  Occ=0.000000D+00  E= 2.627322D-01
              MO Center=  7.5D-01, -1.3D-01, -5.8D-04, r^2= 7.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.303892  1 Al pz                25     -4.527063  1 Al pz         
    18     -3.356332  1 Al pz                15      1.867150  1 Al pz         
    12     -0.260959  1 Al pz                50      0.171479  2 O  pz         
     9     -0.148932  1 Al pz                20     -0.091357  1 Al py         
    34      0.086783  1 Al dxz               24      0.065635  1 Al py         

 Vector   38  Occ=0.000000D+00  E= 2.629809D-01
              MO Center=  3.6D-01, -9.1D-01, -1.2D-02, r^2= 6.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      4.970847  1 Al py                 6     -3.986565  1 Al s          
    24     -3.474799  1 Al py                17     -2.678047  1 Al py         
    32      2.274563  1 Al dxx               16     -2.261877  1 Al px         
    19      1.702508  1 Al px                35      1.637962  1 Al dyy        
    37      1.610020  1 Al dzz               22      1.581350  1 Al s          

 Vector   39  Occ=0.000000D+00  E= 2.727082D-01
              MO Center= -1.3D+00,  6.8D-01,  7.2D-03, r^2= 1.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    76      1.165909  3 H  pz                54     -0.709450  2 O  pz         
    34     -0.553215  1 Al dxz               50     -0.306620  2 O  pz         
    21      0.247762  1 Al pz                18      0.216783  1 Al pz         
    65      0.190066  2 O  dyz               30     -0.188810  1 Al dyz        
    46     -0.133998  2 O  pz                15      0.079384  1 Al pz         

 Vector   40  Occ=0.000000D+00  E= 3.639214D-01
              MO Center= -8.3D-01,  3.8D-01,  3.7D-03, r^2= 4.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      4.045494  1 Al s                 19     -2.621230  1 Al px         
    52     -1.897287  2 O  px                23      1.669018  1 Al px         
    51     -1.532050  2 O  s                 49     -1.519967  2 O  py         
    68      1.342875  3 H  s                 47     -1.319115  2 O  s          
    74      1.187927  3 H  px                20      1.013159  1 Al py         

 Vector   41  Occ=0.000000D+00  E= 4.357740D-01
              MO Center= -3.4D-01,  3.0D-01,  3.7D-03, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      4.888977  2 O  s                  6      4.069204  1 Al s          
    49      2.837485  2 O  py                19     -2.644977  1 Al px         
    51     -2.599974  2 O  s                 68     -2.429934  3 H  s          
    23      2.158712  1 Al px                22     -1.443097  1 Al s          
    33      1.418419  1 Al dxy               75      1.349617  3 H  py         

 Vector   42  Occ=0.000000D+00  E= 5.112953D-01
              MO Center= -2.9D-01, -6.3D-02, -1.6D-03, r^2= 2.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    50      1.756856  2 O  pz                34      1.294766  1 Al dxz        
    28     -0.830100  1 Al dxz               46     -0.700381  2 O  pz         
    54     -0.511169  2 O  pz                18     -0.345790  1 Al pz         
    30      0.255526  1 Al dyz               42     -0.229456  2 O  pz         
    76     -0.229155  3 H  pz                21      0.209537  1 Al pz         

 Vector   43  Occ=0.000000D+00  E= 5.279502D-01
              MO Center= -9.8D-01, -2.9D-01, -6.5D-03, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      7.923067  2 O  s                 51     -3.900743  2 O  s          
    43     -2.576499  2 O  s                 64     -1.204246  2 O  dyy        
    66     -1.173090  2 O  dzz               61     -1.147341  2 O  dxx        
    19     -1.117432  1 Al px                16      1.025394  1 Al px         
    69      0.963169  3 H  s                 32     -0.949245  1 Al dxx        

 Vector   44  Occ=0.000000D+00  E= 6.105959D-01
              MO Center=  7.1D-01, -1.2D-01, -2.1D-04, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    30      1.845078  1 Al dyz               36     -1.123438  1 Al dyz        
    28      0.479032  1 Al dxz               34     -0.469131  1 Al dxz        
    54     -0.153890  2 O  pz                76      0.121216  3 H  pz         
    63     -0.117030  2 O  dxz               21      0.099751  1 Al pz         
    65      0.077051  2 O  dyz               50     -0.065536  2 O  pz         

 Vector   45  Occ=0.000000D+00  E= 6.165287D-01
              MO Center=  6.4D-01, -1.4D-01, -6.6D-04, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     -1.221217  2 O  s                 47      1.160826  2 O  s          
    29      0.968365  1 Al dyy               31     -0.895145  1 Al dzz        
    37      0.620688  1 Al dzz               69      0.623772  3 H  s          
     6      0.586651  1 Al s                 35     -0.550300  1 Al dyy        
    48      0.524474  2 O  px                19     -0.512408  1 Al px         

 Vector   46  Occ=0.000000D+00  E= 6.541178D-01
              MO Center= -1.1D-02, -6.8D-02, -1.0D-03, r^2= 2.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    28      1.513339  1 Al dxz               34     -1.174517  1 Al dxz        
    50      0.936782  2 O  pz                54     -0.925024  2 O  pz         
    21      0.647304  1 Al pz                63     -0.525324  2 O  dxz        
    30     -0.434382  1 Al dyz               46     -0.407186  2 O  pz         
    36      0.338313  1 Al dyz               25     -0.249981  1 Al pz         

 Vector   47  Occ=0.000000D+00  E= 6.789537D-01
              MO Center=  1.0D-01, -1.3D-01, -1.7D-03, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.366331  1 Al s                 51     -5.021929  2 O  s          
    16     -3.233253  1 Al px                48     -2.708260  2 O  px         
     5      2.553252  1 Al s                 47     -2.021770  2 O  s          
    19     -1.679082  1 Al px                32      1.662624  1 Al dxx        
    35     -1.293594  1 Al dyy               37     -1.209976  1 Al dzz        

 Vector   48  Occ=0.000000D+00  E= 7.072139D-01
              MO Center= -2.9D-01, -1.2D-01, -2.4D-03, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    48      2.612878  2 O  px                 6      2.392116  1 Al s          
    19     -2.044902  1 Al px                47      2.044712  2 O  s          
    68      1.525632  3 H  s                 53      1.401042  2 O  py         
    69     -1.369285  3 H  s                 49     -1.360802  2 O  py         
     5     -1.261451  1 Al s                 23      1.221659  1 Al px         

 Vector   49  Occ=0.000000D+00  E= 7.380786D-01
              MO Center= -2.2D-01, -1.8D-02, -7.5D-04, r^2= 3.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.164966  2 O  s                  6     -3.686548  1 Al s          
    47     -3.477893  2 O  s                 69     -2.399461  3 H  s          
    19      2.346977  1 Al px                53      1.947129  2 O  py         
    23     -1.784159  1 Al px                27     -1.290053  1 Al dxy        
    20     -1.265179  1 Al py                33      1.208393  1 Al dxy        

 Vector   50  Occ=0.000000D+00  E= 8.459985D-01
              MO Center= -1.3D+00,  9.1D-01,  1.0D-02, r^2= 2.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      3.078465  3 H  s                 47     -2.124462  2 O  s          
    75     -2.100742  3 H  py                 6     -1.523506  1 Al s          
    68      1.406518  3 H  s                 74      1.115111  3 H  px         
    52      0.984496  2 O  px                19      0.850119  1 Al px         
    49     -0.825945  2 O  py                53     -0.819113  2 O  py         

 Vector   51  Occ=0.000000D+00  E= 1.036105D+00
              MO Center= -7.5D-01,  1.1D-01, -9.3D-05, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    63      1.337056  2 O  dxz               65      1.135524  2 O  dyz        
    28      0.633469  1 Al dxz               50      0.453528  2 O  pz         
    76     -0.330919  3 H  pz                34      0.236109  1 Al dxz        
    18     -0.215067  1 Al pz                21      0.187340  1 Al pz         
    36     -0.172132  1 Al dyz               15     -0.153114  1 Al pz         

 Vector   52  Occ=0.000000D+00  E= 1.182954D+00
              MO Center= -8.5D-01,  3.0D-01,  2.6D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      2.469492  2 O  s                 47      2.057434  2 O  s          
    16      1.520843  1 Al px                48      1.428463  2 O  px         
    62      1.331883  2 O  dxy               69     -1.191171  3 H  s          
    32     -1.155670  1 Al dxx               74     -0.900132  3 H  px         
    66     -0.813726  2 O  dzz               27      0.735039  1 Al dxy        

 Vector   53  Occ=0.000000D+00  E= 1.211519D+00
              MO Center= -9.4D-01,  1.9D-01,  7.5D-04, r^2= 1.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    65      1.584408  2 O  dyz               63     -1.201652  2 O  dxz        
    76     -0.829130  3 H  pz                28     -0.521829  1 Al dxz        
    50      0.381392  2 O  pz                15      0.157130  1 Al pz         
    34      0.145894  1 Al dxz               18     -0.116886  1 Al pz         
    54      0.113156  2 O  pz                36     -0.078399  1 Al dyz        

 Vector   54  Occ=0.000000D+00  E= 1.300246D+00
              MO Center=  7.6D-01, -1.3D-01, -2.0D-04, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      8.583271  1 Al s                  6      8.262630  1 Al s          
    32     -4.385639  1 Al dxx               35     -4.200693  1 Al dyy        
    37     -4.195774  1 Al dzz                4     -3.143376  1 Al s          
    31     -2.943416  1 Al dzz               29     -2.923286  1 Al dyy        
    26     -2.596356  1 Al dxx               22     -2.269377  1 Al s          

 Vector   55  Occ=0.000000D+00  E= 1.695740D+00
              MO Center= -9.9D-01,  1.5D-01,  3.2D-05, r^2= 1.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      6.848309  3 H  s                 47     -4.182504  2 O  s          
    49     -3.944507  2 O  py                48      2.895029  2 O  px         
    75     -2.452394  3 H  py                74      1.588011  3 H  px         
    62      1.565873  2 O  dxy               64     -1.525390  2 O  dyy        
    69     -1.276267  3 H  s                  6      0.987850  1 Al s          

 Vector   56  Occ=0.000000D+00  E= 1.787675D+00
              MO Center= -6.2D-01,  8.6D-02, -1.2D-04, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      6.905451  2 O  s                 68     -2.554527  3 H  s          
     5     -1.793053  1 Al s                 66     -1.652564  2 O  dzz        
    13      1.563164  1 Al px                49      1.476651  2 O  py         
    51     -1.477622  2 O  s                 62     -1.430430  2 O  dxy        
    43     -1.361741  2 O  s                 75      1.328231  3 H  py         

 Vector   57  Occ=0.000000D+00  E= 2.062218D+00
              MO Center= -1.2D+00,  6.9D-01,  7.4D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      2.168790  3 H  s                 69     -1.625541  3 H  s          
    67     -1.437276  3 H  s                 47      1.409449  2 O  s          
     6      1.357261  1 Al s                 61     -1.153162  2 O  dxx        
    19     -1.010709  1 Al px                70      0.944815  3 H  s          
    23      0.918661  1 Al px                66     -0.759792  2 O  dzz        

 Vector   58  Occ=0.000000D+00  E= 2.551957D+00
              MO Center= -9.6D-01,  5.1D-02, -1.4D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      8.390589  2 O  s                 51     -2.676403  2 O  s          
    64     -2.651932  2 O  dyy               66     -2.389869  2 O  dzz        
    61     -2.365439  2 O  dxx               43     -1.246873  2 O  s          
    69      1.161734  3 H  s                 19     -1.150337  1 Al px         
    16      1.083265  1 Al px                 6      0.965793  1 Al s          

 Vector   59  Occ=0.000000D+00  E= 3.207123D+00
              MO Center= -1.4D+00,  8.8D-01,  9.9D-03, r^2= 5.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    73      1.240133  3 H  pz                76     -0.748986  3 H  pz         
    54      0.271280  2 O  pz                65     -0.200581  2 O  dyz        
    46      0.180879  2 O  pz                63      0.174864  2 O  dxz        
    42     -0.168015  2 O  pz                34      0.155284  1 Al dxz        
    18     -0.089423  1 Al pz                36      0.079647  1 Al dyz        

 Vector   60  Occ=0.000000D+00  E= 3.324723D+00
              MO Center= -1.4D+00,  8.5D-01,  9.4D-03, r^2= 6.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.055582  1 Al s                 71     -1.034335  3 H  px         
    51     -0.880992  2 O  s                  5      0.747384  1 Al s          
    52     -0.708293  2 O  px                72     -0.710463  3 H  py         
    74      0.681369  3 H  px                48     -0.542577  2 O  px         
    75      0.543468  3 H  py                19     -0.487454  1 Al px         

 Vector   61  Occ=0.000000D+00  E= 3.510074D+00
              MO Center= -1.3D+00,  6.5D-01,  6.8D-03, r^2= 9.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.702353  3 H  s                 47     -1.453724  2 O  s          
    72      1.013772  3 H  py                68     -0.880261  3 H  s          
    64      0.821678  2 O  dyy               62     -0.780638  2 O  dxy        
    71     -0.703538  3 H  px                53     -0.677831  2 O  py         
     6     -0.651337  1 Al s                 49      0.636287  2 O  py         

 Vector   62  Occ=0.000000D+00  E= 4.350623D+00
              MO Center= -9.4D-01,  6.7D-02, -1.1D-03, r^2= 5.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      1.552258  2 O  pz                42     -1.263159  2 O  pz         
    50     -1.026676  2 O  pz                54      0.345141  2 O  pz         
    21     -0.211643  1 Al pz                73     -0.206148  3 H  pz         
    76      0.177247  3 H  pz                34     -0.166933  1 Al dxz        
    18      0.124776  1 Al pz                25      0.074055  1 Al pz         

 Vector   63  Occ=0.000000D+00  E= 4.458927D+00
              MO Center= -9.2D-01,  8.1D-02, -8.4D-04, r^2= 6.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      1.977187  2 O  s                 48      1.647199  2 O  px         
    44     -1.458993  2 O  px                16      1.239702  1 Al px         
    40      1.108510  2 O  px                32     -1.042539  1 Al dxx        
    51      0.779497  2 O  s                 45     -0.768893  2 O  py         
    41      0.603551  2 O  py                19     -0.589877  1 Al px         

 Vector   64  Occ=0.000000D+00  E= 5.118368D+00
              MO Center= -9.5D-01,  2.5D-01,  1.6D-03, r^2= 7.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    45      1.586072  2 O  py                68     -1.357399  3 H  s          
    41     -1.018288  2 O  py                62     -1.016707  2 O  dxy        
    44     -0.903889  2 O  px                 5      0.869009  1 Al s          
    64      0.797628  2 O  dyy               72      0.789743  3 H  py         
    47      0.636665  2 O  s                  3     -0.621018  1 Al s          

 Vector   65  Occ=0.000000D+00  E= 5.590830D+00
              MO Center=  6.4D-01, -1.0D-01, -1.1D-04, r^2= 9.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      4.711461  1 Al s                  6      3.199540  1 Al s          
     3     -2.552673  1 Al s                 26     -2.090043  1 Al dxx        
    29     -1.996459  1 Al dyy               31     -1.999512  1 Al dzz        
    35     -1.758210  1 Al dyy               37     -1.760915  1 Al dzz        
    32     -1.713218  1 Al dxx                4      1.454347  1 Al s          

 Vector   66  Occ=0.000000D+00  E= 6.103094D+00
              MO Center= -9.2D-01,  6.3D-02, -1.1D-03, r^2= 3.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    57      1.483117  2 O  dxz               59      1.281528  2 O  dyz        
    63     -0.749694  2 O  dxz               65     -0.653913  2 O  dyz        
    34     -0.170465  1 Al dxz               50     -0.138693  2 O  pz         
    18      0.121499  1 Al pz                76      0.102612  3 H  pz         
    21     -0.092228  1 Al pz                25      0.076672  1 Al pz         

 Vector   67  Occ=0.000000D+00  E= 6.157777D+00
              MO Center= -9.1D-01,  7.0D-02, -9.8D-04, r^2= 3.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    56      1.300568  2 O  dxy               51     -0.852728  2 O  s          
    60     -0.821098  2 O  dzz               62     -0.712862  2 O  dxy        
    47     -0.622624  2 O  s                 58      0.605152  2 O  dyy        
     6      0.551637  1 Al s                 66      0.507242  2 O  dzz        
     5      0.495311  1 Al s                 16     -0.405020  1 Al px         

 Vector   68  Occ=0.000000D+00  E= 6.202201D+00
              MO Center= -9.2D-01,  5.6D-02, -1.2D-03, r^2= 3.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    59      1.501463  2 O  dyz               57     -1.295607  2 O  dxz        
    65     -0.878017  2 O  dyz               63      0.754115  2 O  dxz        
    76      0.217472  3 H  pz                28      0.101701  1 Al dxz        
    34      0.079553  1 Al dxz               21      0.077830  1 Al pz         
    50     -0.074855  2 O  pz                25     -0.060302  1 Al pz         

 Vector   69  Occ=0.000000D+00  E= 6.539389D+00
              MO Center= -9.1D-01,  5.4D-02, -1.2D-03, r^2= 4.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      2.201084  2 O  s                 55     -1.092489  2 O  dxx        
     5     -0.826000  1 Al s                 56      0.787067  2 O  dxy        
    48      0.782830  2 O  px                66     -0.779561  2 O  dzz        
    64     -0.675087  2 O  dyy               13      0.654698  1 Al px         
    60      0.637147  2 O  dzz               61      0.608764  2 O  dxx        

 Vector   70  Occ=0.000000D+00  E= 6.660691D+00
              MO Center= -9.3D-01,  7.4D-02, -9.7D-04, r^2= 4.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68     -2.179003  3 H  s                 47      2.008998  2 O  s          
    49      1.453702  2 O  py                56      1.313014  2 O  dxy        
    62     -1.154724  2 O  dxy               48     -1.073367  2 O  px         
    75      0.982345  3 H  py                58     -0.929490  2 O  dyy        
    64      0.741497  2 O  dyy               74     -0.549904  3 H  px         

 Vector   71  Occ=0.000000D+00  E= 7.124336D+00
              MO Center=  7.2D-01, -1.2D-01, -2.4D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.285606  1 Al pz                21     -1.194722  1 Al pz         
     9     -1.151690  1 Al pz                15     -0.945999  1 Al pz         
    18      0.834653  1 Al pz                25      0.836043  1 Al pz         
    63      0.154915  2 O  dxz               57     -0.131669  2 O  dxz        
    65     -0.036947  2 O  dyz               59      0.031976  2 O  dyz        

 Vector   72  Occ=0.000000D+00  E= 7.136005D+00
              MO Center=  7.1D-01, -1.2D-01, -2.5D-04, r^2= 4.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.269267  1 Al py                20     -1.165017  1 Al py         
     8     -1.134752  1 Al py                14     -0.946757  1 Al py         
    17      0.838779  1 Al py                24      0.816713  1 Al py         
    62      0.253731  2 O  dxy               16      0.218556  1 Al px         
    56     -0.210002  2 O  dxy               10      0.200461  1 Al px         

 Vector   73  Occ=0.000000D+00  E= 7.357245D+00
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13     -1.354148  1 Al px                10      1.329558  1 Al px         
     7     -1.140522  1 Al px                19     -1.019304  1 Al px         
    16      0.954384  1 Al px                23      0.738631  1 Al px         
     5      0.677995  1 Al s                 47     -0.582153  2 O  s          
    48     -0.403598  2 O  px                51      0.346608  2 O  s          

 Vector   74  Occ=0.000000D+00  E= 1.691676D+01
              MO Center= -9.3D-01,  5.3D-02, -1.3D-03, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      7.884166  2 O  s                 47      5.434590  2 O  s          
    55     -3.300781  2 O  dxx               60     -3.311196  2 O  dzz        
    58     -3.291239  2 O  dyy               61     -2.592739  2 O  dxx        
    64     -2.595469  2 O  dyy               66     -2.571762  2 O  dzz        
    39     -1.982356  2 O  s                 51     -1.593314  2 O  s          

 Vector   75  Occ=0.000000D+00  E= 6.556098D+01
              MO Center= -9.3D-01,  5.2D-02, -1.3D-03, r^2= 4.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      5.398521  2 O  s                 47      5.301784  2 O  s          
    39     -4.294223  2 O  s                 38      2.702219  2 O  s          
    64     -2.315498  2 O  dyy               55     -2.301845  2 O  dxx        
    60     -2.308545  2 O  dzz               58     -2.293982  2 O  dyy        
    61     -2.299835  2 O  dxx               66     -2.272506  2 O  dzz        

 Vector   76  Occ=0.000000D+00  E= 1.213657D+02
              MO Center=  7.2D-01, -1.3D-01, -2.4D-04, r^2= 4.6D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      1.879357  1 Al s                  1     -1.562662  1 Al s          
     3     -1.398215  1 Al s                  5      0.927737  1 Al s          
     4      0.673420  1 Al s                  6      0.615788  1 Al s          
    26     -0.445269  1 Al dxx               29     -0.428259  1 Al dyy        
    31     -0.428351  1 Al dzz               32     -0.356388  1 Al dxx        


 center of mass
 --------------
 x =   0.14294002 y =  -0.06397099 z =  -0.00062249

 moments of inertia (a.u.)
 ------------------
           4.660584775934          16.237174764275           0.004285208585
          16.237174764275         105.625497686701          -0.032435544233
           0.004285208585          -0.032435544233         110.285148902773

     Multipole analysis of the density
     ---------------------------------

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0      2.000000    -10.000000    -10.000000     22.000000

     1   1 0 0      2.540487      0.699653      0.699653      1.141181
     1   0 1 0     -0.007180      0.204951      0.204951     -0.417082
     1   0 0 1      0.005526      0.004560      0.004560     -0.003595

     2   2 0 0      1.080797    -27.408141    -27.408141     55.897079
     2   1 1 0     -3.521662      3.487107      3.487107    -10.495877
     2   1 0 1     -0.032255     -0.001021     -0.001021     -0.030213
     2   0 2 0     -5.371117     -4.650388     -4.650388      3.929659
     2   0 1 1      0.026339     -0.004049     -0.004049      0.034436
     2   0 0 2     -7.696194     -3.848316     -3.848316      0.000439


            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    20
           Alpha electrons :    10
            Beta electrons :    10
          Charge           :     2
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          This is a Direct SCF calculation.
          AO basis - number of functions:    76
                     number of shells:    32
          Convergence on energy requested:  1.00D-06
          Convergence on density requested:  1.00D-05
          Convergence on gradient requested:  5.00D-04

              XC Information
              --------------
          PerdewBurkeErnzerhof Exchange Functional  1.000          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          Al                  1.25       88          12.0       590
          O                   0.60       49          10.0       434
          H                   0.35       45          13.0       434
          Grid pruning is: on 
          Number of quadrature shells:   182
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        *** iters           *** iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho:  1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul:  1.00D-08



                            NWChem DFT Gradient Module
                            --------------------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  charge          =   2.00
  wavefunction    = closed shell



                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.368344  -0.236881  -0.000445   -0.000066  -0.000068  -0.000001
   2 O      -1.746699   0.112767  -0.002216    0.000615  -0.000665  -0.000008
   3 H      -2.673697   1.760245   0.019920   -0.000549   0.000733   0.000010

                 ----------------------------------------
                 |  Time  |  1-e(secs)   |  2-e(secs)   |
                 ----------------------------------------
                 |  CPU   |       0.00   |       1.69   |
                 ----------------------------------------
                 |  WALL  |       0.00   |       1.94   |
                 ----------------------------------------
  no constraints, skipping    0.0000000000000000     

  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
  ---- ---------------- -------- -------- -------- -------- -------- --------
@    2    -317.14569940 -1.0D-03  0.00091  0.00053  0.01943  0.03407     34.4
                                                                    



                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value     Gradient
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       1.65876   -0.00006
    2 Stretch                  2     3                       1.00041    0.00091
    3 Bend                     1     2     3               125.76651    0.00012

  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     

                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 Al                     6-311++G(2d,2p)             15       37   7s6p2d
 H                      6-311++G(2d,2p)              6       10   4s2p
 O                      6-311++G(2d,2p)             11       29   5s4p2d


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    20
           Alpha electrons :    10
            Beta electrons :    10
          Charge           :     2
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          This is a Direct SCF calculation.
          AO basis - number of functions:    76
                     number of shells:    32
          Convergence on energy requested:  1.00D-06
          Convergence on density requested:  1.00D-05
          Convergence on gradient requested:  5.00D-04

              XC Information
              --------------
          PerdewBurkeErnzerhof Exchange Functional  1.000          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          Al                  1.25       88          12.0       590
          O                   0.60       49          10.0       434
          H                   0.35       45          13.0       434
          Grid pruning is: on 
          Number of quadrature shells:   182
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        *** iters           *** iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho:  1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul:  1.00D-08


 Loading old vectors from job with title :

swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky

   Time after variat. SCF:     34.4
   Time prior to 1st pass:     34.4

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       62.26            62255786
          Stack Space remaining (MW):       62.26            62258668

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1   -317.1456999530 -3.57D+02  3.10D-05  6.43D-06    34.8
 d= 0,ls=0.0,diis     2   -317.1457005263 -5.73D-07  3.06D-05  8.22D-07    35.2
 d= 0,ls=0.0,diis     3   -317.1456995601  9.66D-07  2.77D-05  8.43D-06    35.6
 d= 0,ls=0.0,diis     4   -317.1457005940 -1.03D-06  2.23D-06  1.94D-07    35.9
 d= 0,ls=0.0,diis     5   -317.1457006139 -1.99D-08  1.18D-06  9.09D-09    36.2


         Total DFT energy =     -317.145700613881
      One electron energy =     -508.013913803797
           Coulomb energy =      177.419436704299
    Exchange-Corr. energy =      -26.842414827035
 Nuclear repulsion energy =       40.291191312653

 Numeric. integr. density =       19.999999221018

     Total iterative time =      1.8s



                       DFT Final Molecular Orbital Analysis
                       ------------------------------------

 Vector    1  Occ=2.000000D+00  E=-5.610454D+01
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 5.5D-03
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      0.644162  1 Al s                  1      0.419332  1 Al s          

 Vector    2  Occ=2.000000D+00  E=-1.931050D+01
              MO Center= -9.3D-01,  6.0D-02, -1.2D-03, r^2= 1.5D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    38      0.553220  2 O  s                 39      0.462208  2 O  s          
    47      0.033310  2 O  s          

 Vector    3  Occ=2.000000D+00  E=-4.647873D+00
              MO Center=  7.3D-01, -1.3D-01, -2.6D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.555612  1 Al s                  4      0.557821  1 Al s          
     2     -0.294432  1 Al s                  1     -0.114842  1 Al s          

 Vector    4  Occ=2.000000D+00  E=-3.251411D+00
              MO Center=  7.3D-01, -1.2D-01, -2.1D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      0.661675  1 Al py                 8      0.426528  1 Al py         
    10      0.127213  1 Al px                 7      0.081947  1 Al px         
    14      0.048557  1 Al py         

 Vector    5  Occ=2.000000D+00  E=-3.250109D+00
              MO Center=  7.2D-01, -1.3D-01, -2.3D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      0.673757  1 Al pz                 9      0.434428  1 Al pz         
    15      0.049250  1 Al pz         

 Vector    6  Occ=2.000000D+00  E=-3.246971D+00
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      0.660550  1 Al px                 7      0.426505  1 Al px         
    11     -0.126858  1 Al py                 8     -0.081939  1 Al py         
    13      0.049282  1 Al px         

 Vector    7  Occ=2.000000D+00  E=-1.427799D+00
              MO Center= -8.7D-01,  1.9D-01,  8.4D-04, r^2= 5.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      0.565262  2 O  s                 47      0.373937  2 O  s          
    39     -0.186283  2 O  s                 38     -0.122451  2 O  s          
    67      0.089613  3 H  s                 45      0.060252  2 O  py         
     5      0.056790  1 Al s                 68      0.056218  3 H  s          
     4     -0.052197  1 Al s                 13     -0.052359  1 Al px         

 Vector    8  Occ=2.000000D+00  E=-9.905280D-01
              MO Center= -7.9D-01,  1.4D-01,  2.4D-04, r^2= 9.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    44      0.286167  2 O  px                 5      0.267744  1 Al s          
    45     -0.230961  2 O  py                48      0.205572  2 O  px         
    40      0.192786  2 O  px                68     -0.175394  3 H  s          
    41     -0.159026  2 O  py                67     -0.155753  3 H  s          
    49     -0.152461  2 O  py                 4     -0.136696  1 Al s          

 Vector    9  Occ=2.000000D+00  E=-8.461337D-01
              MO Center= -6.2D-01,  7.0D-02, -3.5D-04, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.353210  1 Al s                 45      0.305563  2 O  py         
    49      0.270173  2 O  py                44      0.217816  2 O  px         
    41      0.210699  2 O  py                43     -0.186531  2 O  s          
    48      0.174123  2 O  px                 4     -0.150809  1 Al s          
    40      0.146277  2 O  px                47     -0.120877  2 O  s          

 Vector   10  Occ=2.000000D+00  E=-8.092010D-01
              MO Center= -7.9D-01,  6.6D-02, -7.9D-04, r^2= 8.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      0.428366  2 O  pz                50      0.378731  2 O  pz         
    42      0.291197  2 O  pz                15      0.125976  1 Al pz         
    18      0.098173  1 Al pz                34     -0.083968  1 Al dxz        
    28     -0.067605  1 Al dxz               12     -0.058172  1 Al pz         
    63      0.049068  2 O  dxz                9     -0.037894  1 Al pz         

 Vector   11  Occ=0.000000D+00  E=-7.698473D-01
              MO Center=  8.1D-01, -2.0D-01, -1.2D-03, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.719690  1 Al s                 13      0.255752  1 Al px         
     4     -0.242778  1 Al s                 44     -0.213671  2 O  px         
     6      0.195868  1 Al s                 48     -0.185595  2 O  px         
     3     -0.165870  1 Al s                 40     -0.143237  2 O  px         
    16      0.122524  1 Al px                10     -0.109346  1 Al px         

 Vector   12  Occ=0.000000D+00  E=-5.761331D-01
              MO Center=  8.0D-01, -9.5D-02,  3.8D-04, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      0.621463  1 Al py                14      0.452122  1 Al py         
    11     -0.184397  1 Al py                33      0.128407  1 Al dxy        
     8     -0.121784  1 Al py                45     -0.102366  2 O  py         
    68     -0.084709  3 H  s                 49     -0.084075  2 O  py         
    41     -0.068803  2 O  py                13      0.067536  1 Al px         

 Vector   13  Occ=0.000000D+00  E=-5.682503D-01
              MO Center=  8.1D-01, -1.3D-01, -6.5D-05, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.626115  1 Al pz                15      0.448086  1 Al pz         
    12     -0.182361  1 Al pz                34      0.162603  1 Al dxz        
    46     -0.154327  2 O  pz                50     -0.151290  2 O  pz         
     9     -0.120511  1 Al pz                42     -0.103944  2 O  pz         
    28      0.076922  1 Al dxz               21      0.057451  1 Al pz         

 Vector   14  Occ=0.000000D+00  E=-4.757472D-01
              MO Center=  6.3D-01, -7.7D-03,  1.3D-03, r^2= 3.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      0.672903  1 Al px                 6     -0.445883  1 Al s          
    51      0.397627  2 O  s                 47      0.346439  2 O  s          
    19      0.339454  1 Al px                13      0.288443  1 Al px         
    32      0.257391  1 Al dxx                5     -0.238985  1 Al s          
    43      0.229674  2 O  s                 69     -0.218821  3 H  s          

 Vector   15  Occ=0.000000D+00  E=-3.592971D-01
              MO Center= -9.3D-01,  9.7D-01,  1.2D-02, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.152002  3 H  s                 47     -0.570460  2 O  s          
    68      0.422110  3 H  s                  6     -0.335486  1 Al s          
    19      0.336435  1 Al px                52      0.314123  2 O  px         
     5     -0.304510  1 Al s                 70      0.305208  3 H  s          
    16      0.274575  1 Al px                49     -0.263707  2 O  py         

 Vector   16  Occ=0.000000D+00  E=-3.032775D-01
              MO Center=  1.2D+00, -2.3D-01, -7.7D-04, r^2= 6.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22     -1.066742  1 Al s                  5      1.001727  1 Al s          
    51     -0.771370  2 O  s                 69      0.715043  3 H  s          
    53     -0.364183  2 O  py                35      0.331808  1 Al dyy        
    37     -0.307264  1 Al dzz               19     -0.176162  1 Al px         
    33      0.174720  1 Al dxy                4     -0.169580  1 Al s          

 Vector   17  Occ=0.000000D+00  E=-2.955228D-01
              MO Center=  7.0D-01, -9.0D-02,  2.3D-04, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    36      1.547316  1 Al dyz               30      0.313520  1 Al dyz        
    34      0.081751  1 Al dxz               50     -0.056884  2 O  pz         
    54      0.047762  2 O  pz                76      0.046874  3 H  pz         
    65      0.033714  2 O  dyz               25      0.031218  1 Al pz         
    15     -0.026231  1 Al pz         

 Vector   18  Occ=0.000000D+00  E=-2.941256D-01
              MO Center=  7.0D-01, -1.8D-01, -1.1D-03, r^2= 4.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      0.772431  2 O  s                 35     -0.680559  1 Al dyy        
    37      0.646203  1 Al dzz                5      0.466657  1 Al s          
    22     -0.440264  1 Al s                  6     -0.427531  1 Al s          
    69     -0.399608  3 H  s                 53      0.380925  2 O  py         
    47     -0.207066  2 O  s                 23     -0.187068  1 Al px         

 Vector   19  Occ=0.000000D+00  E=-2.704034D-01
              MO Center=  5.5D-01,  6.6D-02,  2.2D-03, r^2= 4.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    33      1.299390  1 Al dxy               51     -1.017552  2 O  s          
    69      0.905564  3 H  s                 53     -0.855446  2 O  py         
    22      0.597429  1 Al s                 20      0.575515  1 Al py         
    70     -0.512261  3 H  s                 49      0.431513  2 O  py         
    23     -0.378546  1 Al px                19      0.362586  1 Al px         

 Vector   20  Occ=0.000000D+00  E=-2.536781D-01
              MO Center=  7.7D-02, -7.1D-02, -8.7D-04, r^2= 4.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      1.247984  1 Al dxz               54     -0.623251  2 O  pz         
    25     -0.617024  1 Al pz                21      0.519479  1 Al pz         
    50      0.447141  2 O  pz                28      0.246117  1 Al dxz        
    46      0.185197  2 O  pz                42      0.142408  2 O  pz         
    15      0.056029  1 Al pz         

 Vector   21  Occ=0.000000D+00  E=-2.443290D-01
              MO Center=  7.8D-01, -1.3D-01, -2.2D-04, r^2= 9.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      0.677567  1 Al dxz               21      0.535237  1 Al pz         
    25      0.537528  1 Al pz                18     -0.418865  1 Al pz         
    15     -0.373028  1 Al pz                50      0.138579  2 O  pz         
    36     -0.118629  1 Al dyz               28      0.114661  1 Al dxz        
    12      0.107393  1 Al pz                 9      0.069460  1 Al pz         

 Vector   22  Occ=0.000000D+00  E=-2.427321D-01
              MO Center=  5.6D-02, -3.4D-01, -4.9D-03, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    24      0.690083  1 Al py                51     -0.586384  2 O  s          
    23      0.564095  1 Al px                 6      0.492222  1 Al s          
    19     -0.429108  1 Al px                47      0.357093  2 O  s          
    14     -0.319303  1 Al py                17     -0.294949  1 Al py         
    20      0.273532  1 Al py                70     -0.265003  3 H  s          

 Vector   23  Occ=0.000000D+00  E=-2.129641D-01
              MO Center=  7.2D-01, -2.0D-01, -1.3D-03, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    23      1.663784  1 Al px                22     -1.365027  1 Al s          
     6      1.162669  1 Al s                 51     -0.800872  2 O  s          
    24     -0.733507  1 Al py                70      0.699873  3 H  s          
    69      0.615987  3 H  s                 16     -0.424180  1 Al px         
    19     -0.383505  1 Al px                68      0.269411  3 H  s          

 Vector   24  Occ=0.000000D+00  E=-1.723601D-01
              MO Center= -1.1D+00,  1.1D-01, -8.3D-04, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    70      1.529790  3 H  s                 69     -1.154592  3 H  s          
    19      1.138676  1 Al px                52     -1.044892  2 O  px         
    22     -0.963514  1 Al s                 51      0.964119  2 O  s          
     5      0.762714  1 Al s                 16     -0.631178  1 Al px         
     6     -0.588065  1 Al s                 35      0.318483  1 Al dyy        

 Vector   25  Occ=0.000000D+00  E=-1.406800D-01
              MO Center= -4.3D-01,  5.5D-02, -1.5D-04, r^2= 7.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    54      1.588108  2 O  pz                34      1.250788  1 Al dxz        
    21     -0.971812  1 Al pz                18     -0.283192  1 Al pz         
    28      0.239428  1 Al dxz               36     -0.167190  1 Al dyz        
    50     -0.140549  2 O  pz                15      0.097551  1 Al pz         
    76      0.096028  3 H  pz                46     -0.068157  2 O  pz         

 Vector   26  Occ=0.000000D+00  E=-1.312857D-01
              MO Center= -9.0D-01,  4.9D-01,  5.2D-03, r^2= 9.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.176074  2 O  s                 47     -2.240830  2 O  s          
    19      1.660218  1 Al px                70     -1.284335  3 H  s          
    20      1.191608  1 Al py                23     -0.969185  1 Al px         
    24     -0.671055  1 Al py                33     -0.596715  1 Al dxy        
    52      0.560440  2 O  px                 6     -0.533932  1 Al s          

 Vector   27  Occ=0.000000D+00  E=-1.159676D-01
              MO Center=  1.7D+00, -1.2D-01,  1.9D-03, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.199089  1 Al s                 23     -3.951496  1 Al px         
    19      3.481912  1 Al px                51     -2.557889  2 O  s          
    52     -1.800522  2 O  px                70     -1.611523  3 H  s          
    16     -1.028895  1 Al px                22     -0.924287  1 Al s          
     5     -0.853901  1 Al s                 69      0.598362  3 H  s          

 Vector   28  Occ=0.000000D+00  E=-1.111986D-01
              MO Center= -2.4D-01,  3.5D-02, -2.3D-05, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22      3.924614  1 Al s                 51     -3.011745  2 O  s          
     6     -2.774770  1 Al s                 19     -2.324208  1 Al px         
    70     -2.251808  3 H  s                 20      2.030730  1 Al py         
    52     -1.892028  2 O  px                 5      1.620458  1 Al s          
    24     -1.268302  1 Al py                23      0.925093  1 Al px         

 Vector   29  Occ=0.000000D+00  E=-1.014873D-01
              MO Center=  7.0D-01, -1.3D-01, -2.5D-04, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.990405  1 Al pz                25     -6.251111  1 Al pz         
    18     -0.768117  1 Al pz                15     -0.321662  1 Al pz         
    54     -0.196014  2 O  pz                34     -0.193715  1 Al dxz        
    20     -0.102579  1 Al py                24      0.091725  1 Al py         
    12      0.090093  1 Al pz                 9      0.060861  1 Al pz         

 Vector   30  Occ=0.000000D+00  E=-9.863763D-02
              MO Center=  7.2D-01, -1.4D-01, -4.0D-04, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      6.497147  1 Al py                24     -6.189463  1 Al py         
    70      1.588756  3 H  s                 19      1.315015  1 Al px         
    22     -1.228844  1 Al s                 51      1.043218  2 O  s          
    17     -0.842660  1 Al py                52      0.719126  2 O  px         
    69     -0.650107  3 H  s                 23     -0.571415  1 Al px         

 Vector   31  Occ=0.000000D+00  E=-7.023422D-02
              MO Center=  4.0D-01, -3.1D-01, -3.6D-03, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      9.367198  1 Al s                 19     -8.784059  1 Al px         
    23      7.739325  1 Al px                22     -4.104161  1 Al s          
    51     -3.534755  2 O  s                 52     -2.373814  2 O  px         
    24     -1.746429  1 Al py                70      1.733888  3 H  s          
    20      1.653876  1 Al py                 5     -1.621788  1 Al s          

 Vector   32  Occ=0.000000D+00  E=-5.119242D-02
              MO Center= -7.8D-01, -7.5D-02, -2.8D-03, r^2= 7.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      6.754548  2 O  s                 69     -6.217265  3 H  s          
    53      4.577119  2 O  py                20     -2.619917  1 Al py         
     6     -2.127287  1 Al s                 24      2.013742  1 Al py         
    23     -1.929132  1 Al px                22      1.753763  1 Al s          
    19      1.621953  1 Al px                70     -1.529598  3 H  s          

 Vector   33  Occ=0.000000D+00  E= 8.143588D-02
              MO Center=  6.9D-03,  1.2D-02,  2.0D-04, r^2= 5.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     11.181861  2 O  s                  6     -9.389845  1 Al s          
    16      5.057439  1 Al px                19      3.639012  1 Al px         
    52      3.103767  2 O  px                32     -2.615647  1 Al dxx        
    69     -2.293110  3 H  s                 23     -2.179662  1 Al px         
    47      1.872588  2 O  s                 48      1.502043  2 O  px         

 Vector   34  Occ=0.000000D+00  E= 1.250521D-01
              MO Center= -1.4D+00,  1.0D+00,  1.2D-02, r^2= 6.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.196951  1 Al s                 69     -5.019510  3 H  s          
    19     -3.140710  1 Al px                23      2.855761  1 Al px         
    51     -2.386424  2 O  s                 70      2.337079  3 H  s          
    52     -2.315320  2 O  px                16     -2.237331  1 Al px         
    22     -2.155192  1 Al s                 68      1.874606  3 H  s          

 Vector   35  Occ=0.000000D+00  E= 2.373478D-01
              MO Center= -4.4D-02,  1.4D-01,  1.9D-03, r^2= 7.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      5.277137  1 Al px                51      4.821775  2 O  s          
    19     -3.591680  1 Al px                20      3.299344  1 Al py         
    23      3.072893  1 Al px                52      2.880311  2 O  px         
    24     -2.672485  1 Al py                32     -2.222013  1 Al dxx        
    47      2.046673  2 O  s                 17     -1.775275  1 Al py         

 Vector   36  Occ=0.000000D+00  E= 2.614198D-01
              MO Center=  1.5D+00,  3.9D-01,  9.2D-03, r^2= 7.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6     10.115953  1 Al s                 22     -3.444921  1 Al s          
    32     -3.067583  1 Al dxx               37     -2.907033  1 Al dzz        
    35     -2.882099  1 Al dyy               19      2.387780  1 Al px         
    20      1.986743  1 Al py                24     -1.587334  1 Al py         
    16     -1.521622  1 Al px                23     -1.396634  1 Al px         

 Vector   37  Occ=0.000000D+00  E= 2.626829D-01
              MO Center=  7.5D-01, -1.3D-01, -6.0D-04, r^2= 7.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.303065  1 Al pz                25     -4.527092  1 Al pz         
    18     -3.357290  1 Al pz                15      1.866759  1 Al pz         
    12     -0.260866  1 Al pz                50      0.173051  2 O  pz         
     9     -0.148872  1 Al pz                20     -0.091235  1 Al py         
    34      0.089161  1 Al dxz               24      0.065559  1 Al py         

 Vector   38  Occ=0.000000D+00  E= 2.629151D-01
              MO Center=  3.6D-01, -9.2D-01, -1.2D-02, r^2= 6.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      4.963777  1 Al py                 6     -4.053808  1 Al s          
    24     -3.468958  1 Al py                17     -2.674396  1 Al py         
    32      2.292519  1 Al dxx               16     -2.245052  1 Al px         
    19      1.680562  1 Al px                35      1.655482  1 Al dyy        
    37      1.627556  1 Al dzz               22      1.602577  1 Al s          

 Vector   39  Occ=0.000000D+00  E= 2.726906D-01
              MO Center= -1.3D+00,  6.8D-01,  7.2D-03, r^2= 1.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    76      1.166423  3 H  pz                54     -0.707530  2 O  pz         
    34     -0.552218  1 Al dxz               50     -0.308383  2 O  pz         
    21      0.275966  1 Al pz                18      0.200553  1 Al pz         
    30     -0.189321  1 Al dyz               65      0.189757  2 O  dyz        
    46     -0.133708  2 O  pz                15      0.088245  1 Al pz         

 Vector   40  Occ=0.000000D+00  E= 3.639869D-01
              MO Center= -8.3D-01,  3.7D-01,  3.7D-03, r^2= 4.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      4.011004  1 Al s                 19     -2.603693  1 Al px         
    52     -1.886979  2 O  px                23      1.653946  1 Al px         
    49     -1.534458  2 O  py                51     -1.500792  2 O  s          
    68      1.357477  3 H  s                 47     -1.342277  2 O  s          
    74      1.189795  3 H  px                20      1.005722  1 Al py         

 Vector   41  Occ=0.000000D+00  E= 4.354084D-01
              MO Center= -3.4D-01,  3.1D-01,  3.7D-03, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      4.890406  2 O  s                  6      4.077425  1 Al s          
    49      2.837403  2 O  py                19     -2.650548  1 Al px         
    51     -2.599403  2 O  s                 68     -2.435792  3 H  s          
    23      2.163350  1 Al px                22     -1.446805  1 Al s          
    33      1.416211  1 Al dxy               75      1.352580  3 H  py         

 Vector   42  Occ=0.000000D+00  E= 5.111655D-01
              MO Center= -2.9D-01, -6.3D-02, -1.6D-03, r^2= 2.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    50      1.756951  2 O  pz                34      1.293608  1 Al dxz        
    28     -0.830007  1 Al dxz               46     -0.700517  2 O  pz         
    54     -0.512326  2 O  pz                18     -0.345119  1 Al pz         
    30      0.254818  1 Al dyz               42     -0.229507  2 O  pz         
    76     -0.228460  3 H  pz                21      0.209524  1 Al pz         

 Vector   43  Occ=0.000000D+00  E= 5.278645D-01
              MO Center= -9.8D-01, -2.9D-01, -6.5D-03, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      7.920489  2 O  s                 51     -3.895668  2 O  s          
    43     -2.576174  2 O  s                 64     -1.204483  2 O  dyy        
    66     -1.172783  2 O  dzz               61     -1.146963  2 O  dxx        
    19     -1.112018  1 Al px                16      1.025714  1 Al px         
    69      0.963175  3 H  s                 32     -0.949189  1 Al dxx        

 Vector   44  Occ=0.000000D+00  E= 6.105281D-01
              MO Center=  7.1D-01, -1.2D-01, -2.0D-04, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    30      1.845341  1 Al dyz               36     -1.123835  1 Al dyz        
    28      0.477992  1 Al dxz               34     -0.468295  1 Al dxz        
    54     -0.153628  2 O  pz                76      0.121550  3 H  pz         
    63     -0.116805  2 O  dxz               21      0.099391  1 Al pz         
    65      0.077112  2 O  dyz               50     -0.065813  2 O  pz         

 Vector   45  Occ=0.000000D+00  E= 6.164888D-01
              MO Center=  6.4D-01, -1.4D-01, -6.5D-04, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     -1.223933  2 O  s                 47      1.161970  2 O  s          
    29      0.968598  1 Al dyy               31     -0.895029  1 Al dzz        
    69      0.629223  3 H  s                 37      0.621755  1 Al dzz        
     6      0.584855  1 Al s                 35     -0.549892  1 Al dyy        
    48      0.528456  2 O  px                19     -0.512352  1 Al px         

 Vector   46  Occ=0.000000D+00  E= 6.541348D-01
              MO Center= -1.1D-02, -6.8D-02, -1.0D-03, r^2= 2.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    28      1.514139  1 Al dxz               34     -1.175386  1 Al dxz        
    50      0.936359  2 O  pz                54     -0.924980  2 O  pz         
    21      0.646459  1 Al pz                63     -0.525068  2 O  dxz        
    30     -0.433485  1 Al dyz               46     -0.406957  2 O  pz         
    36      0.337758  1 Al dyz               25     -0.249412  1 Al pz         

 Vector   47  Occ=0.000000D+00  E= 6.785958D-01
              MO Center=  9.8D-02, -1.3D-01, -1.7D-03, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.351620  1 Al s                 51     -5.016434  2 O  s          
    16     -3.229998  1 Al px                48     -2.713490  2 O  px         
     5      2.552197  1 Al s                 47     -2.021228  2 O  s          
    19     -1.671988  1 Al px                32      1.662273  1 Al dxx        
    35     -1.293567  1 Al dyy               37     -1.207930  1 Al dzz        

 Vector   48  Occ=0.000000D+00  E= 7.067213D-01
              MO Center= -2.9D-01, -1.2D-01, -2.4D-03, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    48      2.600826  2 O  px                 6      2.409591  1 Al s          
    19     -2.049696  1 Al px                47      2.033042  2 O  s          
    68      1.525783  3 H  s                 53      1.400837  2 O  py         
    69     -1.366204  3 H  s                 49     -1.358606  2 O  py         
     5     -1.249380  1 Al s                 23      1.223809  1 Al px         

 Vector   49  Occ=0.000000D+00  E= 7.380160D-01
              MO Center= -2.2D-01, -1.9D-02, -7.6D-04, r^2= 3.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.183117  2 O  s                  6     -3.699896  1 Al s          
    47     -3.483988  2 O  s                 69     -2.396308  3 H  s          
    19      2.352718  1 Al px                53      1.945268  2 O  py         
    23     -1.788398  1 Al px                27     -1.290476  1 Al dxy        
    20     -1.262197  1 Al py                33      1.209741  1 Al dxy        

 Vector   50  Occ=0.000000D+00  E= 8.468821D-01
              MO Center= -1.3D+00,  9.1D-01,  1.0D-02, r^2= 2.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      3.083207  3 H  s                 47     -2.118933  2 O  s          
    75     -2.105168  3 H  py                 6     -1.519564  1 Al s          
    68      1.412348  3 H  s                 74      1.113327  3 H  px         
    52      0.985816  2 O  px                19      0.847861  1 Al px         
    49     -0.824422  2 O  py                53     -0.823066  2 O  py         

 Vector   51  Occ=0.000000D+00  E= 1.036283D+00
              MO Center= -7.5D-01,  1.1D-01, -1.0D-04, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    63      1.341291  2 O  dxz               65      1.130298  2 O  dyz        
    28      0.635140  1 Al dxz               50      0.452926  2 O  pz         
    76     -0.329436  3 H  pz                34      0.236087  1 Al dxz        
    18     -0.214997  1 Al pz                21      0.187816  1 Al pz         
    36     -0.171257  1 Al dyz               15     -0.153487  1 Al pz         

 Vector   52  Occ=0.000000D+00  E= 1.183946D+00
              MO Center= -8.5D-01,  3.0D-01,  2.6D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      2.463487  2 O  s                 47      2.050285  2 O  s          
    16      1.514905  1 Al px                48      1.430521  2 O  px         
    62      1.336574  2 O  dxy               69     -1.193213  3 H  s          
    32     -1.156027  1 Al dxx               74     -0.901305  3 H  px         
    66     -0.811711  2 O  dzz               27      0.735721  1 Al dxy        

 Vector   53  Occ=0.000000D+00  E= 1.211756D+00
              MO Center= -9.4D-01,  1.9D-01,  7.5D-04, r^2= 1.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    65      1.589702  2 O  dyz               63     -1.196787  2 O  dxz        
    76     -0.831747  3 H  pz                28     -0.518160  1 Al dxz        
    50      0.384698  2 O  pz                15      0.155894  1 Al pz         
    34      0.145876  1 Al dxz               18     -0.116944  1 Al pz         
    54      0.112728  2 O  pz                36     -0.078308  1 Al dyz        

 Vector   54  Occ=0.000000D+00  E= 1.300201D+00
              MO Center=  7.6D-01, -1.3D-01, -2.0D-04, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      8.583542  1 Al s                  6      8.263960  1 Al s          
    32     -4.384469  1 Al dxx               35     -4.200388  1 Al dyy        
    37     -4.195526  1 Al dzz                4     -3.143186  1 Al s          
    31     -2.943166  1 Al dzz               29     -2.922987  1 Al dyy        
    26     -2.596462  1 Al dxx               22     -2.269796  1 Al s          

 Vector   55  Occ=0.000000D+00  E= 1.695356D+00
              MO Center= -9.9D-01,  1.5D-01,  3.2D-05, r^2= 1.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      6.866701  3 H  s                 47     -4.182052  2 O  s          
    49     -3.949502  2 O  py                48      2.889817  2 O  px         
    75     -2.454457  3 H  py                74      1.585400  3 H  px         
    62      1.555761  2 O  dxy               64     -1.530720  2 O  dyy        
    69     -1.290428  3 H  s                  6      0.993650  1 Al s          

 Vector   56  Occ=0.000000D+00  E= 1.786834D+00
              MO Center= -6.2D-01,  8.6D-02, -1.2D-04, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      6.925089  2 O  s                 68     -2.586799  3 H  s          
     5     -1.795037  1 Al s                 66     -1.654162  2 O  dzz        
    13      1.559430  1 Al px                49      1.496076  2 O  py         
    51     -1.477623  2 O  s                 62     -1.433910  2 O  dxy        
    43     -1.359591  2 O  s                 75      1.338717  3 H  py         

 Vector   57  Occ=0.000000D+00  E= 2.063273D+00
              MO Center= -1.2D+00,  6.9D-01,  7.3D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      2.153977  3 H  s                 69     -1.623029  3 H  s          
    67     -1.435063  3 H  s                 47      1.425179  2 O  s          
     6      1.355010  1 Al s                 61     -1.158788  2 O  dxx        
    19     -1.010916  1 Al px                70      0.945416  3 H  s          
    23      0.918904  1 Al px                66     -0.763509  2 O  dzz        

 Vector   58  Occ=0.000000D+00  E= 2.552325D+00
              MO Center= -9.6D-01,  5.0D-02, -1.4D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      8.386916  2 O  s                 51     -2.678770  2 O  s          
    64     -2.654765  2 O  dyy               66     -2.388937  2 O  dzz        
    61     -2.363214  2 O  dxx               43     -1.247843  2 O  s          
    69      1.161929  3 H  s                 19     -1.148936  1 Al px         
    16      1.080639  1 Al px                 6      0.966550  1 Al s          

 Vector   59  Occ=0.000000D+00  E= 3.206860D+00
              MO Center= -1.4D+00,  8.8D-01,  9.9D-03, r^2= 5.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    73      1.240122  3 H  pz                76     -0.748333  3 H  pz         
    54      0.270927  2 O  pz                65     -0.202733  2 O  dyz        
    46      0.181129  2 O  pz                63      0.175494  2 O  dxz        
    42     -0.168594  2 O  pz                34      0.154676  1 Al dxz        
    18     -0.089006  1 Al pz                36      0.080105  1 Al dyz        

 Vector   60  Occ=0.000000D+00  E= 3.324512D+00
              MO Center= -1.4D+00,  8.5D-01,  9.4D-03, r^2= 6.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.050699  1 Al s                 71     -1.035433  3 H  px         
    51     -0.873364  2 O  s                  5      0.744506  1 Al s          
    72     -0.709035  3 H  py                52     -0.705363  2 O  px         
    74      0.682041  3 H  px                48     -0.540093  2 O  px         
    75      0.541918  3 H  py                19     -0.486744  1 Al px         

 Vector   61  Occ=0.000000D+00  E= 3.511931D+00
              MO Center= -1.3D+00,  6.5D-01,  6.8D-03, r^2= 9.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.704201  3 H  s                 47     -1.440839  2 O  s          
    72      1.015534  3 H  py                68     -0.882849  3 H  s          
    64      0.820584  2 O  dyy               62     -0.780072  2 O  dxy        
    71     -0.702471  3 H  px                53     -0.677601  2 O  py         
     6     -0.651174  1 Al s                 49      0.636740  2 O  py         

 Vector   62  Occ=0.000000D+00  E= 4.350773D+00
              MO Center= -9.4D-01,  6.7D-02, -1.1D-03, r^2= 5.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      1.552220  2 O  pz                42     -1.263087  2 O  pz         
    50     -1.026606  2 O  pz                54      0.345127  2 O  pz         
    21     -0.211433  1 Al pz                73     -0.207023  3 H  pz         
    76      0.177559  3 H  pz                34     -0.166711  1 Al dxz        
    18      0.124600  1 Al pz                25      0.073920  1 Al pz         

 Vector   63  Occ=0.000000D+00  E= 4.459155D+00
              MO Center= -9.2D-01,  8.1D-02, -8.4D-04, r^2= 6.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      1.977287  2 O  s                 48      1.648627  2 O  px         
    44     -1.460486  2 O  px                16      1.237819  1 Al px         
    40      1.109608  2 O  px                32     -1.042233  1 Al dxx        
    51      0.775905  2 O  s                 45     -0.766412  2 O  py         
    41      0.601409  2 O  py                19     -0.590316  1 Al px         

 Vector   64  Occ=0.000000D+00  E= 5.120425D+00
              MO Center= -9.5D-01,  2.5D-01,  1.6D-03, r^2= 7.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    45      1.591463  2 O  py                68     -1.375169  3 H  s          
    41     -1.019684  2 O  py                62     -1.020628  2 O  dxy        
    44     -0.902489  2 O  px                 5      0.875000  1 Al s          
    64      0.804092  2 O  dyy               72      0.790669  3 H  py         
    47      0.645667  2 O  s                  3     -0.623945  1 Al s          

 Vector   65  Occ=0.000000D+00  E= 5.590815D+00
              MO Center=  6.4D-01, -1.0D-01, -1.0D-04, r^2= 9.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      4.710773  1 Al s                  6      3.199238  1 Al s          
     3     -2.551924  1 Al s                 26     -2.089452  1 Al dxx        
    29     -1.996118  1 Al dyy               31     -1.999247  1 Al dzz        
    35     -1.758111  1 Al dyy               37     -1.760810  1 Al dzz        
    32     -1.713327  1 Al dxx                4      1.453609  1 Al s          

 Vector   66  Occ=0.000000D+00  E= 6.103174D+00
              MO Center= -9.2D-01,  6.3D-02, -1.1D-03, r^2= 3.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    57      1.487602  2 O  dxz               59      1.276348  2 O  dyz        
    63     -0.752158  2 O  dxz               65     -0.651358  2 O  dyz        
    34     -0.170916  1 Al dxz               50     -0.138817  2 O  pz         
    18      0.121835  1 Al pz                76      0.102455  3 H  pz         
    21     -0.092689  1 Al pz                25      0.077024  1 Al pz         

 Vector   67  Occ=0.000000D+00  E= 6.158254D+00
              MO Center= -9.1D-01,  7.0D-02, -9.9D-04, r^2= 3.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    56      1.302925  2 O  dxy               51     -0.853410  2 O  s          
    60     -0.820060  2 O  dzz               62     -0.714437  2 O  dxy        
    47     -0.624295  2 O  s                 58      0.604150  2 O  dyy        
     6      0.552411  1 Al s                 66      0.507087  2 O  dzz        
     5      0.496209  1 Al s                 16     -0.405265  1 Al px         

 Vector   68  Occ=0.000000D+00  E= 6.202248D+00
              MO Center= -9.2D-01,  5.6D-02, -1.2D-03, r^2= 3.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    59      1.505994  2 O  dyz               57     -1.290398  2 O  dxz        
    65     -0.880908  2 O  dyz               63      0.751328  2 O  dxz        
    76      0.218720  3 H  pz                28      0.101148  1 Al dxz        
    34      0.078858  1 Al dxz               21      0.077408  1 Al pz         
    50     -0.076071  2 O  pz                25     -0.059962  1 Al pz         

 Vector   69  Occ=0.000000D+00  E= 6.538676D+00
              MO Center= -9.1D-01,  5.4D-02, -1.2D-03, r^2= 4.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      2.200262  2 O  s                 55     -1.092204  2 O  dxx        
     5     -0.822588  1 Al s                 56      0.787061  2 O  dxy        
    48      0.782416  2 O  px                66     -0.779547  2 O  dzz        
    64     -0.675463  2 O  dyy               13      0.652969  1 Al px         
    60      0.637879  2 O  dzz               61      0.607825  2 O  dxx        

 Vector   70  Occ=0.000000D+00  E= 6.662412D+00
              MO Center= -9.3D-01,  7.4D-02, -9.7D-04, r^2= 4.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68     -2.184156  3 H  s                 47      2.017257  2 O  s          
    49      1.456960  2 O  py                56      1.310220  2 O  dxy        
    62     -1.150341  2 O  dxy               48     -1.071358  2 O  px         
    75      0.984891  3 H  py                58     -0.930850  2 O  dyy        
    64      0.741340  2 O  dyy               74     -0.549325  3 H  px         

 Vector   71  Occ=0.000000D+00  E= 7.124194D+00
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.285601  1 Al pz                21     -1.194725  1 Al pz         
     9     -1.151691  1 Al pz                15     -0.945957  1 Al pz         
    18      0.834618  1 Al pz                25      0.836042  1 Al pz         
    63      0.154770  2 O  dxz               57     -0.131627  2 O  dxz        
    65     -0.036787  2 O  dyz               59      0.031817  2 O  dyz        

 Vector   72  Occ=0.000000D+00  E= 7.135898D+00
              MO Center=  7.1D-01, -1.2D-01, -2.4D-04, r^2= 4.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.269312  1 Al py                20     -1.165044  1 Al py         
     8     -1.134793  1 Al py                14     -0.946784  1 Al py         
    17      0.838816  1 Al py                24      0.816734  1 Al py         
    62      0.253367  2 O  dxy               16      0.218014  1 Al px         
    56     -0.210135  2 O  dxy               10      0.200117  1 Al px         

 Vector   73  Occ=0.000000D+00  E= 7.357270D+00
              MO Center=  7.2D-01, -1.2D-01, -2.2D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13     -1.354241  1 Al px                10      1.329594  1 Al px         
     7     -1.140525  1 Al px                19     -1.019359  1 Al px         
    16      0.954173  1 Al px                23      0.738623  1 Al px         
     5      0.678618  1 Al s                 47     -0.585346  2 O  s          
    48     -0.403487  2 O  px                51      0.347380  2 O  s          

 Vector   74  Occ=0.000000D+00  E= 1.691688D+01
              MO Center= -9.3D-01,  5.2D-02, -1.3D-03, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      7.884570  2 O  s                 47      5.432146  2 O  s          
    55     -3.300853  2 O  dxx               60     -3.311291  2 O  dzz        
    58     -3.291161  2 O  dyy               61     -2.592451  2 O  dxx        
    64     -2.594970  2 O  dyy               66     -2.571606  2 O  dzz        
    39     -1.982367  2 O  s                 51     -1.593200  2 O  s          

 Vector   75  Occ=0.000000D+00  E= 6.556197D+01
              MO Center= -9.3D-01,  5.2D-02, -1.3D-03, r^2= 4.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      5.399057  2 O  s                 47      5.299255  2 O  s          
    39     -4.294314  2 O  s                 38      2.702238  2 O  s          
    64     -2.315074  2 O  dyy               55     -2.301992  2 O  dxx        
    60     -2.308686  2 O  dzz               58     -2.294029  2 O  dyy        
    61     -2.299529  2 O  dxx               66     -2.272444  2 O  dzz        

 Vector   76  Occ=0.000000D+00  E= 1.213655D+02
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.6D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      1.879355  1 Al s                  1     -1.562662  1 Al s          
     3     -1.398207  1 Al s                  5      0.927760  1 Al s          
     4      0.673408  1 Al s                  6      0.615733  1 Al s          
    26     -0.445243  1 Al dxx               29     -0.428261  1 Al dyy        
    31     -0.428353  1 Al dzz               32     -0.356409  1 Al dxx        


 center of mass
 --------------
 x =   0.14205340 y =  -0.06344189 z =  -0.00061668

 moments of inertia (a.u.)
 ------------------
           4.647779784523          16.196948348716           0.003590774377
          16.196948348716         105.672303889577          -0.032336686216
           0.003590774377          -0.032336686216         110.319149938765

     Multipole analysis of the density
     ---------------------------------

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0      2.000000    -10.000000    -10.000000     22.000000

     1   1 0 0      2.541373      0.709165      0.709165      1.123042
     1   0 1 0     -0.005766      0.200287      0.200287     -0.406339
     1   0 0 1      0.005549      0.004513      0.004513     -0.003477

     2   2 0 0      1.069166    -27.420380    -27.420380     55.909927
     2   1 1 0     -3.512212      3.479172      3.479172    -10.470555
     2   1 0 1     -0.032143     -0.001165     -0.001165     -0.029813
     2   0 2 0     -5.374217     -4.647371     -4.647371      3.920525
     2   0 1 1      0.026305     -0.004027     -0.004027      0.034358
     2   0 0 2     -7.695527     -3.847983     -3.847983      0.000438

 Line search: 
     step= 1.00 grad=-2.7D-06 hess= 1.5D-06 energy=   -317.145701 mode=accept  
 new step= 1.00                   predicted energy=   -317.145701
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     

          --------
          Step   3
          --------


                         Geometry "geometry" -> "geometry"
                         ---------------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 Al                  13.0000     0.72379272    -0.12484067    -0.00022871
    2 O                    8.0000    -0.92516391     0.05960853    -0.00117553
    3 H                    1.0000    -1.41370563     0.93103487     0.01053742

      Atomic Mass 
      ----------- 

      Al                26.981540
      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)      40.2911913127

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     1.1230423089    -0.4063395000    -0.0034771822


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 Al                     6-311++G(2d,2p)             15       37   7s6p2d
 H                      6-311++G(2d,2p)              6       10   4s2p
 O                      6-311++G(2d,2p)             11       29   5s4p2d


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    20
           Alpha electrons :    10
            Beta electrons :    10
          Charge           :     2
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          This is a Direct SCF calculation.
          AO basis - number of functions:    76
                     number of shells:    32
          Convergence on energy requested:  1.00D-06
          Convergence on density requested:  1.00D-05
          Convergence on gradient requested:  5.00D-04

              XC Information
              --------------
          PerdewBurkeErnzerhof Exchange Functional  1.000          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          Al                  1.25       88          12.0       590
          O                   0.60       49          10.0       434
          H                   0.35       45          13.0       434
          Grid pruning is: on 
          Number of quadrature shells:   182
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        *** iters           *** iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho:  1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul:  1.00D-08


 Loading old vectors from job with title :

swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky

   Time after variat. SCF:     36.3
   Time prior to 1st pass:     36.3

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       62.26            62255786
          Stack Space remaining (MW):       62.26            62258668

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1   -317.1457006166 -3.57D+02  6.93D-07  1.39D-10    36.7
 d= 0,ls=0.0,diis     2   -317.1457006160  5.34D-10  5.27D-07  4.38D-09    37.1


         Total DFT energy =     -317.145700616040
      One electron energy =     -508.013908863999
           Coulomb energy =      177.419427079846
    Exchange-Corr. energy =      -26.842410144540
 Nuclear repulsion energy =       40.291191312653

 Numeric. integr. density =       19.999999223658

     Total iterative time =      0.7s



                       DFT Final Molecular Orbital Analysis
                       ------------------------------------

 Vector    1  Occ=2.000000D+00  E=-5.610454D+01
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 5.5D-03
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      0.644162  1 Al s                  1      0.419332  1 Al s          

 Vector    2  Occ=2.000000D+00  E=-1.931050D+01
              MO Center= -9.3D-01,  6.0D-02, -1.2D-03, r^2= 1.5D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    38      0.553220  2 O  s                 39      0.462208  2 O  s          
    47      0.033310  2 O  s          

 Vector    3  Occ=2.000000D+00  E=-4.647871D+00
              MO Center=  7.3D-01, -1.3D-01, -2.6D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.555612  1 Al s                  4      0.557821  1 Al s          
     2     -0.294432  1 Al s                  1     -0.114842  1 Al s          

 Vector    4  Occ=2.000000D+00  E=-3.251409D+00
              MO Center=  7.3D-01, -1.2D-01, -2.1D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      0.661675  1 Al py                 8      0.426528  1 Al py         
    10      0.127215  1 Al px                 7      0.081948  1 Al px         
    14      0.048557  1 Al py         

 Vector    5  Occ=2.000000D+00  E=-3.250108D+00
              MO Center=  7.2D-01, -1.3D-01, -2.3D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      0.673757  1 Al pz                 9      0.434428  1 Al pz         
    15      0.049250  1 Al pz         

 Vector    6  Occ=2.000000D+00  E=-3.246970D+00
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      0.660549  1 Al px                 7      0.426504  1 Al px         
    11     -0.126860  1 Al py                 8     -0.081940  1 Al py         
    13      0.049282  1 Al px         

 Vector    7  Occ=2.000000D+00  E=-1.427799D+00
              MO Center= -8.7D-01,  1.9D-01,  8.4D-04, r^2= 5.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      0.565262  2 O  s                 47      0.373937  2 O  s          
    39     -0.186283  2 O  s                 38     -0.122451  2 O  s          
    67      0.089613  3 H  s                 45      0.060251  2 O  py         
     5      0.056790  1 Al s                 68      0.056219  3 H  s          
     4     -0.052197  1 Al s                 13     -0.052359  1 Al px         

 Vector    8  Occ=2.000000D+00  E=-9.905287D-01
              MO Center= -7.9D-01,  1.4D-01,  2.4D-04, r^2= 9.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    44      0.286167  2 O  px                 5      0.267743  1 Al s          
    45     -0.230961  2 O  py                48      0.205572  2 O  px         
    40      0.192786  2 O  px                68     -0.175394  3 H  s          
    41     -0.159026  2 O  py                67     -0.155753  3 H  s          
    49     -0.152462  2 O  py                 4     -0.136696  1 Al s          

 Vector    9  Occ=2.000000D+00  E=-8.461344D-01
              MO Center= -6.2D-01,  7.0D-02, -3.5D-04, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.353206  1 Al s                 45      0.305563  2 O  py         
    49      0.270173  2 O  py                44      0.217818  2 O  px         
    41      0.210699  2 O  py                43     -0.186531  2 O  s          
    48      0.174125  2 O  px                 4     -0.150808  1 Al s          
    40      0.146279  2 O  px                47     -0.120876  2 O  s          

 Vector   10  Occ=2.000000D+00  E=-8.092016D-01
              MO Center= -7.9D-01,  6.6D-02, -7.9D-04, r^2= 8.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      0.428366  2 O  pz                50      0.378731  2 O  pz         
    42      0.291197  2 O  pz                15      0.125975  1 Al pz         
    18      0.098172  1 Al pz                34     -0.083968  1 Al dxz        
    28     -0.067605  1 Al dxz               12     -0.058172  1 Al pz         
    63      0.049068  2 O  dxz                9     -0.037894  1 Al pz         

 Vector   11  Occ=0.000000D+00  E=-7.698471D-01
              MO Center=  8.1D-01, -2.0D-01, -1.2D-03, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.719693  1 Al s                 13      0.255751  1 Al px         
     4     -0.242779  1 Al s                 44     -0.213670  2 O  px         
     6      0.195870  1 Al s                 48     -0.185595  2 O  px         
     3     -0.165871  1 Al s                 40     -0.143236  2 O  px         
    16      0.122524  1 Al px                10     -0.109346  1 Al px         

 Vector   12  Occ=0.000000D+00  E=-5.761329D-01
              MO Center=  8.0D-01, -9.5D-02,  3.8D-04, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      0.621464  1 Al py                14      0.452122  1 Al py         
    11     -0.184398  1 Al py                33      0.128405  1 Al dxy        
     8     -0.121784  1 Al py                45     -0.102365  2 O  py         
    68     -0.084709  3 H  s                 49     -0.084075  2 O  py         
    41     -0.068803  2 O  py                13      0.067537  1 Al px         

 Vector   13  Occ=0.000000D+00  E=-5.682501D-01
              MO Center=  8.1D-01, -1.3D-01, -6.5D-05, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.626116  1 Al pz                15      0.448086  1 Al pz         
    12     -0.182361  1 Al pz                34      0.162602  1 Al dxz        
    46     -0.154327  2 O  pz                50     -0.151290  2 O  pz         
     9     -0.120511  1 Al pz                42     -0.103944  2 O  pz         
    28      0.076922  1 Al dxz               21      0.057451  1 Al pz         

 Vector   14  Occ=0.000000D+00  E=-4.757471D-01
              MO Center=  6.3D-01, -7.7D-03,  1.3D-03, r^2= 3.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      0.672903  1 Al px                 6     -0.445883  1 Al s          
    51      0.397627  2 O  s                 47      0.346441  2 O  s          
    19      0.339454  1 Al px                13      0.288443  1 Al px         
    32      0.257390  1 Al dxx                5     -0.238984  1 Al s          
    43      0.229674  2 O  s                 69     -0.218823  3 H  s          

 Vector   15  Occ=0.000000D+00  E=-3.592975D-01
              MO Center= -9.3D-01,  9.7D-01,  1.2D-02, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.152002  3 H  s                 47     -0.570458  2 O  s          
    68      0.422111  3 H  s                  6     -0.335488  1 Al s          
    19      0.336436  1 Al px                52      0.314122  2 O  px         
     5     -0.304509  1 Al s                 70      0.305207  3 H  s          
    16      0.274577  1 Al px                49     -0.263708  2 O  py         

 Vector   16  Occ=0.000000D+00  E=-3.032774D-01
              MO Center=  1.2D+00, -2.3D-01, -7.7D-04, r^2= 6.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22     -1.066743  1 Al s                  5      1.001728  1 Al s          
    51     -0.771376  2 O  s                 69      0.715045  3 H  s          
    53     -0.364185  2 O  py                35      0.331808  1 Al dyy        
    37     -0.307263  1 Al dzz               19     -0.176161  1 Al px         
    33      0.174722  1 Al dxy                4     -0.169580  1 Al s          

 Vector   17  Occ=0.000000D+00  E=-2.955227D-01
              MO Center=  7.0D-01, -9.0D-02,  2.3D-04, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    36      1.547316  1 Al dyz               30      0.313520  1 Al dyz        
    34      0.081752  1 Al dxz               50     -0.056884  2 O  pz         
    54      0.047762  2 O  pz                76      0.046874  3 H  pz         
    65      0.033714  2 O  dyz               25      0.031219  1 Al pz         
    15     -0.026231  1 Al pz         

 Vector   18  Occ=0.000000D+00  E=-2.941256D-01
              MO Center=  7.0D-01, -1.8D-01, -1.1D-03, r^2= 4.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      0.772434  2 O  s                 35     -0.680559  1 Al dyy        
    37      0.646204  1 Al dzz                5      0.466657  1 Al s          
    22     -0.440265  1 Al s                  6     -0.427529  1 Al s          
    69     -0.399615  3 H  s                 53      0.380928  2 O  py         
    47     -0.207064  2 O  s                 23     -0.187067  1 Al px         

 Vector   19  Occ=0.000000D+00  E=-2.704035D-01
              MO Center=  5.5D-01,  6.6D-02,  2.2D-03, r^2= 4.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    33      1.299388  1 Al dxy               51     -1.017549  2 O  s          
    69      0.905563  3 H  s                 53     -0.855447  2 O  py         
    22      0.597431  1 Al s                 20      0.575514  1 Al py         
    70     -0.512261  3 H  s                 49      0.431512  2 O  py         
    23     -0.378548  1 Al px                19      0.362588  1 Al px         

 Vector   20  Occ=0.000000D+00  E=-2.536782D-01
              MO Center=  7.7D-02, -7.1D-02, -8.7D-04, r^2= 4.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      1.247979  1 Al dxz               54     -0.623253  2 O  pz         
    25     -0.617027  1 Al pz                21      0.519478  1 Al pz         
    50      0.447141  2 O  pz                28      0.246116  1 Al dxz        
    46      0.185197  2 O  pz                42      0.142408  2 O  pz         
    15      0.056031  1 Al pz         

 Vector   21  Occ=0.000000D+00  E=-2.443290D-01
              MO Center=  7.8D-01, -1.3D-01, -2.2D-04, r^2= 9.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      0.677574  1 Al dxz               21      0.535237  1 Al pz         
    25      0.537526  1 Al pz                18     -0.418865  1 Al pz         
    15     -0.373027  1 Al pz                50      0.138581  2 O  pz         
    36     -0.118630  1 Al dyz               28      0.114663  1 Al dxz        
    12      0.107393  1 Al pz                 9      0.069460  1 Al pz         

 Vector   22  Occ=0.000000D+00  E=-2.427322D-01
              MO Center=  5.6D-02, -3.4D-01, -4.9D-03, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    24      0.690081  1 Al py                51     -0.586389  2 O  s          
    23      0.564099  1 Al px                 6      0.492226  1 Al s          
    19     -0.429110  1 Al px                47      0.357094  2 O  s          
    14     -0.319302  1 Al py                17     -0.294950  1 Al py         
    20      0.273530  1 Al py                70     -0.265002  3 H  s          

 Vector   23  Occ=0.000000D+00  E=-2.129641D-01
              MO Center=  7.2D-01, -2.0D-01, -1.3D-03, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    23      1.663781  1 Al px                22     -1.365020  1 Al s          
     6      1.162674  1 Al s                 51     -0.800881  2 O  s          
    24     -0.733509  1 Al py                70      0.699868  3 H  s          
    69      0.615988  3 H  s                 16     -0.424182  1 Al px         
    19     -0.383509  1 Al px                68      0.269412  3 H  s          

 Vector   24  Occ=0.000000D+00  E=-1.723604D-01
              MO Center= -1.1D+00,  1.1D-01, -8.3D-04, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    70      1.529790  3 H  s                 69     -1.154591  3 H  s          
    19      1.138665  1 Al px                52     -1.044900  2 O  px         
    22     -0.963522  1 Al s                 51      0.964104  2 O  s          
     5      0.762713  1 Al s                 16     -0.631183  1 Al px         
     6     -0.588042  1 Al s                 35      0.318483  1 Al dyy        

 Vector   25  Occ=0.000000D+00  E=-1.406802D-01
              MO Center= -4.3D-01,  5.5D-02, -1.5D-04, r^2= 7.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    54      1.588106  2 O  pz                34      1.250790  1 Al dxz        
    21     -0.971805  1 Al pz                18     -0.283192  1 Al pz         
    28      0.239428  1 Al dxz               36     -0.167190  1 Al dyz        
    50     -0.140548  2 O  pz                15      0.097551  1 Al pz         
    76      0.096028  3 H  pz                46     -0.068157  2 O  pz         

 Vector   26  Occ=0.000000D+00  E=-1.312859D-01
              MO Center= -9.0D-01,  4.9D-01,  5.2D-03, r^2= 9.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.176083  2 O  s                 47     -2.240827  2 O  s          
    19      1.660196  1 Al px                70     -1.284333  3 H  s          
    20      1.191595  1 Al py                23     -0.969163  1 Al px         
    24     -0.671043  1 Al py                33     -0.596715  1 Al dxy        
    52      0.560442  2 O  px                 6     -0.533949  1 Al s          

 Vector   27  Occ=0.000000D+00  E=-1.159676D-01
              MO Center=  1.7D+00, -1.2D-01,  1.9D-03, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.198999  1 Al s                 23     -3.951458  1 Al px         
    19      3.481819  1 Al px                51     -2.557992  2 O  s          
    52     -1.800596  2 O  px                70     -1.611617  3 H  s          
    16     -1.028920  1 Al px                22     -0.924141  1 Al s          
     5     -0.853845  1 Al s                 69      0.598375  3 H  s          

 Vector   28  Occ=0.000000D+00  E=-1.111987D-01
              MO Center= -2.4D-01,  3.5D-02, -2.3D-05, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22      3.924653  1 Al s                 51     -3.011651  2 O  s          
     6     -2.774961  1 Al s                 19     -2.324342  1 Al px         
    70     -2.251754  3 H  s                 20      2.030704  1 Al py         
    52     -1.891965  2 O  px                 5      1.620490  1 Al s          
    24     -1.268291  1 Al py                23      0.925240  1 Al px         

 Vector   29  Occ=0.000000D+00  E=-1.014873D-01
              MO Center=  7.0D-01, -1.3D-01, -2.5D-04, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.990408  1 Al pz                25     -6.251112  1 Al pz         
    18     -0.768118  1 Al pz                15     -0.321662  1 Al pz         
    54     -0.196015  2 O  pz                34     -0.193716  1 Al dxz        
    20     -0.102579  1 Al py                24      0.091725  1 Al py         
    12      0.090093  1 Al pz                 9      0.060861  1 Al pz         

 Vector   30  Occ=0.000000D+00  E=-9.863762D-02
              MO Center=  7.2D-01, -1.4D-01, -4.0D-04, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      6.497151  1 Al py                24     -6.189462  1 Al py         
    70      1.588735  3 H  s                 19      1.315048  1 Al px         
    22     -1.228827  1 Al s                 51      1.043225  2 O  s          
    17     -0.842661  1 Al py                52      0.719119  2 O  px         
    69     -0.650108  3 H  s                 23     -0.571449  1 Al px         

 Vector   31  Occ=0.000000D+00  E=-7.023425D-02
              MO Center=  4.0D-01, -3.1D-01, -3.6D-03, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      9.367190  1 Al s                 19     -8.784058  1 Al px         
    23      7.739323  1 Al px                22     -4.104156  1 Al s          
    51     -3.534739  2 O  s                 52     -2.373813  2 O  px         
    24     -1.746437  1 Al py                70      1.733887  3 H  s          
    20      1.653883  1 Al py                 5     -1.621787  1 Al s          

 Vector   32  Occ=0.000000D+00  E=-5.119268D-02
              MO Center= -7.8D-01, -7.5D-02, -2.8D-03, r^2= 7.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      6.754558  2 O  s                 69     -6.217260  3 H  s          
    53      4.577116  2 O  py                20     -2.619932  1 Al py         
     6     -2.127310  1 Al s                 24      2.013756  1 Al py         
    23     -1.929149  1 Al px                22      1.753772  1 Al s          
    19      1.621972  1 Al px                70     -1.529601  3 H  s          

 Vector   33  Occ=0.000000D+00  E= 8.143575D-02
              MO Center=  6.9D-03,  1.2D-02,  2.0D-04, r^2= 5.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     11.181848  2 O  s                  6     -9.389819  1 Al s          
    16      5.057429  1 Al px                19      3.638997  1 Al px         
    52      3.103755  2 O  px                32     -2.615643  1 Al dxx        
    69     -2.293132  3 H  s                 23     -2.179648  1 Al px         
    47      1.872588  2 O  s                 48      1.502041  2 O  px         

 Vector   34  Occ=0.000000D+00  E= 1.250517D-01
              MO Center= -1.4D+00,  1.0D+00,  1.2D-02, r^2= 6.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.196994  1 Al s                 69     -5.019504  3 H  s          
    19     -3.140729  1 Al px                23      2.855775  1 Al px         
    51     -2.386467  2 O  s                 70      2.337082  3 H  s          
    52     -2.315332  2 O  px                16     -2.237349  1 Al px         
    22     -2.155201  1 Al s                 68      1.874603  3 H  s          

 Vector   35  Occ=0.000000D+00  E= 2.373478D-01
              MO Center= -4.4D-02,  1.4D-01,  1.9D-03, r^2= 7.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      5.277141  1 Al px                51      4.821789  2 O  s          
    19     -3.591664  1 Al px                20      3.299325  1 Al py         
    23      3.072884  1 Al px                52      2.880323  2 O  px         
    24     -2.672473  1 Al py                32     -2.222045  1 Al dxx        
    47      2.046676  2 O  s                 17     -1.775264  1 Al py         

 Vector   36  Occ=0.000000D+00  E= 2.614202D-01
              MO Center=  1.5D+00,  3.9D-01,  9.2D-03, r^2= 7.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6     10.116215  1 Al s                 22     -3.445014  1 Al s          
    32     -3.067716  1 Al dxx               37     -2.907132  1 Al dzz        
    35     -2.882200  1 Al dyy               19      2.387696  1 Al px         
    20      1.986401  1 Al py                24     -1.587093  1 Al py         
    16     -1.521511  1 Al px                23     -1.396569  1 Al px         

 Vector   37  Occ=0.000000D+00  E= 2.626832D-01
              MO Center=  7.5D-01, -1.3D-01, -6.0D-04, r^2= 7.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.303062  1 Al pz                25     -4.527091  1 Al pz         
    18     -3.357291  1 Al pz                15      1.866759  1 Al pz         
    12     -0.260866  1 Al pz                50      0.173052  2 O  pz         
     9     -0.148872  1 Al pz                20     -0.091234  1 Al py         
    34      0.089164  1 Al dxz               24      0.065559  1 Al py         

 Vector   38  Occ=0.000000D+00  E= 2.629151D-01
              MO Center=  3.6D-01, -9.2D-01, -1.2D-02, r^2= 6.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      4.963920  1 Al py                 6     -4.053168  1 Al s          
    24     -3.469073  1 Al py                17     -2.674466  1 Al py         
    32      2.292310  1 Al dxx               16     -2.245120  1 Al px         
    19      1.680698  1 Al px                35      1.655292  1 Al dyy        
    37      1.627364  1 Al dzz               22      1.602350  1 Al s          

 Vector   39  Occ=0.000000D+00  E= 2.726899D-01
              MO Center= -1.3D+00,  6.8D-01,  7.2D-03, r^2= 1.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    76      1.166423  3 H  pz                54     -0.707531  2 O  pz         
    34     -0.552218  1 Al dxz               50     -0.308383  2 O  pz         
    21      0.275982  1 Al pz                18      0.200544  1 Al pz         
    30     -0.189320  1 Al dyz               65      0.189757  2 O  dyz        
    46     -0.133708  2 O  pz                15      0.088250  1 Al pz         

 Vector   40  Occ=0.000000D+00  E= 3.639866D-01
              MO Center= -8.3D-01,  3.7D-01,  3.7D-03, r^2= 4.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      4.011005  1 Al s                 19     -2.603697  1 Al px         
    52     -1.886977  2 O  px                23      1.653949  1 Al px         
    49     -1.534454  2 O  py                51     -1.500784  2 O  s          
    68      1.357474  3 H  s                 47     -1.342268  2 O  s          
    74      1.189793  3 H  px                20      1.005734  1 Al py         

 Vector   41  Occ=0.000000D+00  E= 4.354081D-01
              MO Center= -3.4D-01,  3.1D-01,  3.7D-03, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      4.890398  2 O  s                  6      4.077421  1 Al s          
    49      2.837407  2 O  py                19     -2.650547  1 Al px         
    51     -2.599398  2 O  s                 68     -2.435795  3 H  s          
    23      2.163350  1 Al px                22     -1.446807  1 Al s          
    33      1.416210  1 Al dxy               75      1.352581  3 H  py         

 Vector   42  Occ=0.000000D+00  E= 5.111653D-01
              MO Center= -2.9D-01, -6.3D-02, -1.6D-03, r^2= 2.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    50      1.756953  2 O  pz                34      1.293605  1 Al dxz        
    28     -0.830003  1 Al dxz               46     -0.700518  2 O  pz         
    54     -0.512329  2 O  pz                18     -0.345118  1 Al pz         
    30      0.254817  1 Al dyz               42     -0.229508  2 O  pz         
    76     -0.228460  3 H  pz                21      0.209524  1 Al pz         

 Vector   43  Occ=0.000000D+00  E= 5.278639D-01
              MO Center= -9.8D-01, -2.9D-01, -6.5D-03, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      7.920490  2 O  s                 51     -3.895683  2 O  s          
    43     -2.576174  2 O  s                 64     -1.204482  2 O  dyy        
    66     -1.172783  2 O  dzz               61     -1.146963  2 O  dxx        
    19     -1.112024  1 Al px                16      1.025707  1 Al px         
    69      0.963173  3 H  s                 32     -0.949186  1 Al dxx        

 Vector   44  Occ=0.000000D+00  E= 6.105285D-01
              MO Center=  7.1D-01, -1.2D-01, -2.0D-04, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    30      1.845341  1 Al dyz               36     -1.123834  1 Al dyz        
    28      0.477993  1 Al dxz               34     -0.468295  1 Al dxz        
    54     -0.153628  2 O  pz                76      0.121550  3 H  pz         
    63     -0.116806  2 O  dxz               21      0.099394  1 Al pz         
    65      0.077112  2 O  dyz               50     -0.065812  2 O  pz         

 Vector   45  Occ=0.000000D+00  E= 6.164891D-01
              MO Center=  6.4D-01, -1.4D-01, -6.5D-04, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     -1.223924  2 O  s                 47      1.161968  2 O  s          
    29      0.968598  1 Al dyy               31     -0.895029  1 Al dzz        
    69      0.629217  3 H  s                 37      0.621754  1 Al dzz        
     6      0.584855  1 Al s                 35     -0.549892  1 Al dyy        
    48      0.528460  2 O  px                19     -0.512354  1 Al px         

 Vector   46  Occ=0.000000D+00  E= 6.541348D-01
              MO Center= -1.1D-02, -6.8D-02, -1.0D-03, r^2= 2.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    28      1.514140  1 Al dxz               34     -1.175389  1 Al dxz        
    50      0.936355  2 O  pz                54     -0.924979  2 O  pz         
    21      0.646460  1 Al pz                63     -0.525070  2 O  dxz        
    30     -0.433487  1 Al dyz               46     -0.406956  2 O  pz         
    36      0.337760  1 Al dyz               25     -0.249413  1 Al pz         

 Vector   47  Occ=0.000000D+00  E= 6.785958D-01
              MO Center=  9.8D-02, -1.3D-01, -1.7D-03, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.351586  1 Al s                 51     -5.016412  2 O  s          
    16     -3.230007  1 Al px                48     -2.713513  2 O  px         
     5      2.552211  1 Al s                 47     -2.021270  2 O  s          
    19     -1.671965  1 Al px                32      1.662282  1 Al dxx        
    35     -1.293563  1 Al dyy               37     -1.207923  1 Al dzz        

 Vector   48  Occ=0.000000D+00  E= 7.067211D-01
              MO Center= -2.9D-01, -1.2D-01, -2.4D-03, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    48      2.600811  2 O  px                 6      2.409660  1 Al s          
    19     -2.049728  1 Al px                47      2.033054  2 O  s          
    68      1.525773  3 H  s                 53      1.400827  2 O  py         
    69     -1.366193  3 H  s                 49     -1.358594  2 O  py         
     5     -1.249365  1 Al s                 23      1.223831  1 Al px         

 Vector   49  Occ=0.000000D+00  E= 7.380159D-01
              MO Center= -2.2D-01, -1.9D-02, -7.6D-04, r^2= 3.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.183136  2 O  s                  6     -3.699899  1 Al s          
    47     -3.483966  2 O  s                 69     -2.396319  3 H  s          
    19      2.352710  1 Al px                53      1.945276  2 O  py         
    23     -1.788393  1 Al px                27     -1.290482  1 Al dxy        
    20     -1.262203  1 Al py                33      1.209748  1 Al dxy        

 Vector   50  Occ=0.000000D+00  E= 8.468814D-01
              MO Center= -1.3D+00,  9.1D-01,  1.0D-02, r^2= 2.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      3.083205  3 H  s                 47     -2.118932  2 O  s          
    75     -2.105168  3 H  py                 6     -1.519569  1 Al s          
    68      1.412347  3 H  s                 74      1.113327  3 H  px         
    52      0.985816  2 O  px                19      0.847862  1 Al px         
    49     -0.824422  2 O  py                53     -0.823064  2 O  py         

 Vector   51  Occ=0.000000D+00  E= 1.036283D+00
              MO Center= -7.5D-01,  1.1D-01, -1.0D-04, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    63      1.341290  2 O  dxz               65      1.130299  2 O  dyz        
    28      0.635140  1 Al dxz               50      0.452927  2 O  pz         
    76     -0.329437  3 H  pz                34      0.236086  1 Al dxz        
    18     -0.214997  1 Al pz                21      0.187817  1 Al pz         
    36     -0.171257  1 Al dyz               15     -0.153487  1 Al pz         

 Vector   52  Occ=0.000000D+00  E= 1.183945D+00
              MO Center= -8.5D-01,  3.0D-01,  2.6D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      2.463486  2 O  s                 47      2.050285  2 O  s          
    16      1.514905  1 Al px                48      1.430521  2 O  px         
    62      1.336573  2 O  dxy               69     -1.193212  3 H  s          
    32     -1.156024  1 Al dxx               74     -0.901306  3 H  px         
    66     -0.811711  2 O  dzz               27      0.735722  1 Al dxy        

 Vector   53  Occ=0.000000D+00  E= 1.211755D+00
              MO Center= -9.4D-01,  1.9D-01,  7.5D-04, r^2= 1.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    65      1.589701  2 O  dyz               63     -1.196787  2 O  dxz        
    76     -0.831747  3 H  pz                28     -0.518161  1 Al dxz        
    50      0.384698  2 O  pz                15      0.155894  1 Al pz         
    34      0.145876  1 Al dxz               18     -0.116944  1 Al pz         
    54      0.112728  2 O  pz                36     -0.078308  1 Al dyz        

 Vector   54  Occ=0.000000D+00  E= 1.300201D+00
              MO Center=  7.6D-01, -1.3D-01, -2.0D-04, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      8.583541  1 Al s                  6      8.263958  1 Al s          
    32     -4.384469  1 Al dxx               35     -4.200388  1 Al dyy        
    37     -4.195526  1 Al dzz                4     -3.143186  1 Al s          
    31     -2.943166  1 Al dzz               29     -2.922987  1 Al dyy        
    26     -2.596462  1 Al dxx               22     -2.269795  1 Al s          

 Vector   55  Occ=0.000000D+00  E= 1.695355D+00
              MO Center= -9.9D-01,  1.5D-01,  3.2D-05, r^2= 1.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      6.866703  3 H  s                 47     -4.182054  2 O  s          
    49     -3.949503  2 O  py                48      2.889817  2 O  px         
    75     -2.454458  3 H  py                74      1.585400  3 H  px         
    62      1.555761  2 O  dxy               64     -1.530720  2 O  dyy        
    69     -1.290428  3 H  s                  6      0.993652  1 Al s          

 Vector   56  Occ=0.000000D+00  E= 1.786834D+00
              MO Center= -6.2D-01,  8.6D-02, -1.2D-04, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      6.925088  2 O  s                 68     -2.586795  3 H  s          
     5     -1.795037  1 Al s                 66     -1.654163  2 O  dzz        
    13      1.559430  1 Al px                49      1.496075  2 O  py         
    51     -1.477623  2 O  s                 62     -1.433909  2 O  dxy        
    43     -1.359591  2 O  s                 75      1.338716  3 H  py         

 Vector   57  Occ=0.000000D+00  E= 2.063272D+00
              MO Center= -1.2D+00,  6.9D-01,  7.3D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      2.153977  3 H  s                 69     -1.623029  3 H  s          
    67     -1.435063  3 H  s                 47      1.425174  2 O  s          
     6      1.355009  1 Al s                 61     -1.158787  2 O  dxx        
    19     -1.010915  1 Al px                70      0.945416  3 H  s          
    23      0.918904  1 Al px                66     -0.763508  2 O  dzz        

 Vector   58  Occ=0.000000D+00  E= 2.552325D+00
              MO Center= -9.6D-01,  5.0D-02, -1.4D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      8.386917  2 O  s                 51     -2.678771  2 O  s          
    64     -2.654765  2 O  dyy               66     -2.388937  2 O  dzz        
    61     -2.363215  2 O  dxx               43     -1.247843  2 O  s          
    69      1.161929  3 H  s                 19     -1.148937  1 Al px         
    16      1.080639  1 Al px                 6      0.966550  1 Al s          

 Vector   59  Occ=0.000000D+00  E= 3.206859D+00
              MO Center= -1.4D+00,  8.8D-01,  9.9D-03, r^2= 5.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    73      1.240122  3 H  pz                76     -0.748333  3 H  pz         
    54      0.270927  2 O  pz                65     -0.202733  2 O  dyz        
    46      0.181129  2 O  pz                63      0.175494  2 O  dxz        
    42     -0.168594  2 O  pz                34      0.154676  1 Al dxz        
    18     -0.089006  1 Al pz                36      0.080105  1 Al dyz        

 Vector   60  Occ=0.000000D+00  E= 3.324511D+00
              MO Center= -1.4D+00,  8.5D-01,  9.4D-03, r^2= 6.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.050699  1 Al s                 71     -1.035433  3 H  px         
    51     -0.873364  2 O  s                  5      0.744506  1 Al s          
    72     -0.709035  3 H  py                52     -0.705363  2 O  px         
    74      0.682041  3 H  px                48     -0.540093  2 O  px         
    75      0.541918  3 H  py                19     -0.486744  1 Al px         

 Vector   61  Occ=0.000000D+00  E= 3.511930D+00
              MO Center= -1.3D+00,  6.5D-01,  6.8D-03, r^2= 9.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.704201  3 H  s                 47     -1.440839  2 O  s          
    72      1.015534  3 H  py                68     -0.882849  3 H  s          
    64      0.820585  2 O  dyy               62     -0.780072  2 O  dxy        
    71     -0.702471  3 H  px                53     -0.677601  2 O  py         
     6     -0.651174  1 Al s                 49      0.636740  2 O  py         

 Vector   62  Occ=0.000000D+00  E= 4.350773D+00
              MO Center= -9.4D-01,  6.7D-02, -1.1D-03, r^2= 5.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      1.552220  2 O  pz                42     -1.263087  2 O  pz         
    50     -1.026606  2 O  pz                54      0.345127  2 O  pz         
    21     -0.211433  1 Al pz                73     -0.207023  3 H  pz         
    76      0.177559  3 H  pz                34     -0.166711  1 Al dxz        
    18      0.124600  1 Al pz                25      0.073920  1 Al pz         

 Vector   63  Occ=0.000000D+00  E= 4.459155D+00
              MO Center= -9.2D-01,  8.1D-02, -8.4D-04, r^2= 6.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      1.977288  2 O  s                 48      1.648627  2 O  px         
    44     -1.460486  2 O  px                16      1.237819  1 Al px         
    40      1.109608  2 O  px                32     -1.042233  1 Al dxx        
    51      0.775904  2 O  s                 45     -0.766413  2 O  py         
    41      0.601409  2 O  py                19     -0.590316  1 Al px         

 Vector   64  Occ=0.000000D+00  E= 5.120425D+00
              MO Center= -9.5D-01,  2.5D-01,  1.6D-03, r^2= 7.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    45      1.591463  2 O  py                68     -1.375170  3 H  s          
    41     -1.019684  2 O  py                62     -1.020628  2 O  dxy        
    44     -0.902490  2 O  px                 5      0.874996  1 Al s          
    64      0.804092  2 O  dyy               72      0.790669  3 H  py         
    47      0.645667  2 O  s                  3     -0.623943  1 Al s          

 Vector   65  Occ=0.000000D+00  E= 5.590816D+00
              MO Center=  6.4D-01, -1.0D-01, -1.0D-04, r^2= 9.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      4.710773  1 Al s                  6      3.199238  1 Al s          
     3     -2.551924  1 Al s                 26     -2.089452  1 Al dxx        
    29     -1.996118  1 Al dyy               31     -1.999247  1 Al dzz        
    35     -1.758111  1 Al dyy               37     -1.760810  1 Al dzz        
    32     -1.713327  1 Al dxx                4      1.453610  1 Al s          

 Vector   66  Occ=0.000000D+00  E= 6.103174D+00
              MO Center= -9.2D-01,  6.3D-02, -1.1D-03, r^2= 3.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    57      1.487601  2 O  dxz               59      1.276349  2 O  dyz        
    63     -0.752157  2 O  dxz               65     -0.651359  2 O  dyz        
    34     -0.170916  1 Al dxz               50     -0.138817  2 O  pz         
    18      0.121835  1 Al pz                76      0.102455  3 H  pz         
    21     -0.092689  1 Al pz                25      0.077023  1 Al pz         

 Vector   67  Occ=0.000000D+00  E= 6.158253D+00
              MO Center= -9.1D-01,  7.0D-02, -9.9D-04, r^2= 3.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    56      1.302925  2 O  dxy               51     -0.853410  2 O  s          
    60     -0.820059  2 O  dzz               62     -0.714437  2 O  dxy        
    47     -0.624294  2 O  s                 58      0.604150  2 O  dyy        
     6      0.552411  1 Al s                 66      0.507087  2 O  dzz        
     5      0.496209  1 Al s                 16     -0.405265  1 Al px         

 Vector   68  Occ=0.000000D+00  E= 6.202247D+00
              MO Center= -9.2D-01,  5.6D-02, -1.2D-03, r^2= 3.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    59      1.505993  2 O  dyz               57     -1.290399  2 O  dxz        
    65     -0.880908  2 O  dyz               63      0.751329  2 O  dxz        
    76      0.218719  3 H  pz                28      0.101148  1 Al dxz        
    34      0.078858  1 Al dxz               21      0.077408  1 Al pz         
    50     -0.076071  2 O  pz                25     -0.059962  1 Al pz         

 Vector   69  Occ=0.000000D+00  E= 6.538675D+00
              MO Center= -9.1D-01,  5.4D-02, -1.2D-03, r^2= 4.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      2.200262  2 O  s                 55     -1.092204  2 O  dxx        
     5     -0.822588  1 Al s                 56      0.787060  2 O  dxy        
    48      0.782416  2 O  px                66     -0.779547  2 O  dzz        
    64     -0.675463  2 O  dyy               13      0.652969  1 Al px         
    60      0.637879  2 O  dzz               61      0.607825  2 O  dxx        

 Vector   70  Occ=0.000000D+00  E= 6.662411D+00
              MO Center= -9.3D-01,  7.4D-02, -9.7D-04, r^2= 4.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68     -2.184156  3 H  s                 47      2.017257  2 O  s          
    49      1.456960  2 O  py                56      1.310220  2 O  dxy        
    62     -1.150341  2 O  dxy               48     -1.071358  2 O  px         
    75      0.984891  3 H  py                58     -0.930850  2 O  dyy        
    64      0.741340  2 O  dyy               74     -0.549325  3 H  px         

 Vector   71  Occ=0.000000D+00  E= 7.124196D+00
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.285601  1 Al pz                21     -1.194725  1 Al pz         
     9     -1.151691  1 Al pz                15     -0.945957  1 Al pz         
    18      0.834618  1 Al pz                25      0.836042  1 Al pz         
    63      0.154770  2 O  dxz               57     -0.131626  2 O  dxz        
    65     -0.036787  2 O  dyz               59      0.031817  2 O  dyz        

 Vector   72  Occ=0.000000D+00  E= 7.135899D+00
              MO Center=  7.1D-01, -1.2D-01, -2.4D-04, r^2= 4.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.269312  1 Al py                20     -1.165044  1 Al py         
     8     -1.134793  1 Al py                14     -0.946784  1 Al py         
    17      0.838816  1 Al py                24      0.816734  1 Al py         
    62      0.253366  2 O  dxy               16      0.218014  1 Al px         
    56     -0.210134  2 O  dxy               10      0.200118  1 Al px         

 Vector   73  Occ=0.000000D+00  E= 7.357272D+00
              MO Center=  7.2D-01, -1.2D-01, -2.2D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13     -1.354241  1 Al px                10      1.329594  1 Al px         
     7     -1.140525  1 Al px                19     -1.019359  1 Al px         
    16      0.954173  1 Al px                23      0.738622  1 Al px         
     5      0.678619  1 Al s                 47     -0.585346  2 O  s          
    48     -0.403487  2 O  px                51      0.347380  2 O  s          

 Vector   74  Occ=0.000000D+00  E= 1.691688D+01
              MO Center= -9.3D-01,  5.2D-02, -1.3D-03, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      7.884570  2 O  s                 47      5.432146  2 O  s          
    55     -3.300853  2 O  dxx               60     -3.311291  2 O  dzz        
    58     -3.291161  2 O  dyy               61     -2.592452  2 O  dxx        
    64     -2.594970  2 O  dyy               66     -2.571606  2 O  dzz        
    39     -1.982367  2 O  s                 51     -1.593200  2 O  s          

 Vector   75  Occ=0.000000D+00  E= 6.556197D+01
              MO Center= -9.3D-01,  5.2D-02, -1.3D-03, r^2= 4.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      5.399057  2 O  s                 47      5.299255  2 O  s          
    39     -4.294314  2 O  s                 38      2.702238  2 O  s          
    64     -2.315074  2 O  dyy               55     -2.301992  2 O  dxx        
    60     -2.308686  2 O  dzz               58     -2.294029  2 O  dyy        
    61     -2.299529  2 O  dxx               66     -2.272444  2 O  dzz        

 Vector   76  Occ=0.000000D+00  E= 1.213655D+02
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.6D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      1.879355  1 Al s                  1     -1.562662  1 Al s          
     3     -1.398207  1 Al s                  5      0.927760  1 Al s          
     4      0.673408  1 Al s                  6      0.615733  1 Al s          
    26     -0.445243  1 Al dxx               29     -0.428261  1 Al dyy        
    31     -0.428353  1 Al dzz               32     -0.356409  1 Al dxx        


 center of mass
 --------------
 x =   0.14205340 y =  -0.06344189 z =  -0.00061668

 moments of inertia (a.u.)
 ------------------
           4.647779784523          16.196948348716           0.003590774377
          16.196948348716         105.672303889577          -0.032336686216
           0.003590774377          -0.032336686216         110.319149938765

     Multipole analysis of the density
     ---------------------------------

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0      2.000000    -10.000000    -10.000000     22.000000

     1   1 0 0      2.541411      0.709184      0.709184      1.123042
     1   0 1 0     -0.005764      0.200288      0.200288     -0.406339
     1   0 0 1      0.005549      0.004513      0.004513     -0.003477

     2   2 0 0      1.069170    -27.420378    -27.420378     55.909927
     2   1 1 0     -3.512213      3.479171      3.479171    -10.470555
     2   1 0 1     -0.032143     -0.001165     -0.001165     -0.029813
     2   0 2 0     -5.374205     -4.647365     -4.647365      3.920525
     2   0 1 1      0.026305     -0.004027     -0.004027      0.034358
     2   0 0 2     -7.695511     -3.847975     -3.847975      0.000438


            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    20
           Alpha electrons :    10
            Beta electrons :    10
          Charge           :     2
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          This is a Direct SCF calculation.
          AO basis - number of functions:    76
                     number of shells:    32
          Convergence on energy requested:  1.00D-06
          Convergence on density requested:  1.00D-05
          Convergence on gradient requested:  5.00D-04

              XC Information
              --------------
          PerdewBurkeErnzerhof Exchange Functional  1.000          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          Al                  1.25       88          12.0       590
          O                   0.60       49          10.0       434
          H                   0.35       45          13.0       434
          Grid pruning is: on 
          Number of quadrature shells:   182
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        *** iters           *** iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho:  1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul:  1.00D-08



                            NWChem DFT Gradient Module
                            --------------------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  charge          =   2.00
  wavefunction    = closed shell



                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367770  -0.235915  -0.000432    0.000119  -0.000042  -0.000000
   2 O      -1.748306   0.112644  -0.002221   -0.000152   0.000186   0.000002
   3 H      -2.671516   1.759401   0.019913    0.000032  -0.000145  -0.000002

                 ----------------------------------------
                 |  Time  |  1-e(secs)   |  2-e(secs)   |
                 ----------------------------------------
                 |  CPU   |       0.00   |       1.52   |
                 ----------------------------------------
                 |  WALL  |       0.00   |       1.91   |
                 ----------------------------------------
  no constraints, skipping    0.0000000000000000     

  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
  ---- ---------------- -------- -------- -------- -------- -------- --------
@    3    -317.14570062 -1.2D-06  0.00014  0.00011  0.00102  0.00218     39.7
                                     ok       ok       ok           



                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value     Gradient
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       1.65924    0.00012
    2 Stretch                  2     3                       0.99910   -0.00014
    3 Bend                     1     2     3               125.65516    0.00004

  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     

                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 Al                     6-311++G(2d,2p)             15       37   7s6p2d
 H                      6-311++G(2d,2p)              6       10   4s2p
 O                      6-311++G(2d,2p)             11       29   5s4p2d


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    20
           Alpha electrons :    10
            Beta electrons :    10
          Charge           :     2
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          This is a Direct SCF calculation.
          AO basis - number of functions:    76
                     number of shells:    32
          Convergence on energy requested:  1.00D-06
          Convergence on density requested:  1.00D-05
          Convergence on gradient requested:  5.00D-04

              XC Information
              --------------
          PerdewBurkeErnzerhof Exchange Functional  1.000          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          Al                  1.25       88          12.0       590
          O                   0.60       49          10.0       434
          H                   0.35       45          13.0       434
          Grid pruning is: on 
          Number of quadrature shells:   182
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        *** iters           *** iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho:  1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul:  1.00D-08


 Loading old vectors from job with title :

swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky

   Time after variat. SCF:     39.7
   Time prior to 1st pass:     39.7

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       62.26            62255786
          Stack Space remaining (MW):       62.26            62258668

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1   -317.1457006623 -3.57D+02  7.45D-06  1.50D-07    40.0
 d= 0,ls=0.0,diis     2   -317.1457006450  1.74D-08  1.06D-05  2.88D-07    40.3
 d= 0,ls=0.0,diis     3   -317.1457006125  3.25D-08  6.28D-06  5.64D-07    40.6


         Total DFT energy =     -317.145700612491
      One electron energy =     -508.018422172040
           Coulomb energy =      177.420832150490
    Exchange-Corr. energy =      -26.842189078258
 Nuclear repulsion energy =       40.294078487318

 Numeric. integr. density =       19.999999225782

     Total iterative time =      0.9s



                       DFT Final Molecular Orbital Analysis
                       ------------------------------------

 Vector    1  Occ=2.000000D+00  E=-5.610452D+01
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 5.5D-03
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      0.644162  1 Al s                  1      0.419332  1 Al s          

 Vector    2  Occ=2.000000D+00  E=-1.931051D+01
              MO Center= -9.3D-01,  6.0D-02, -1.2D-03, r^2= 1.5D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    38      0.553220  2 O  s                 39      0.462208  2 O  s          
    47      0.033314  2 O  s          

 Vector    3  Occ=2.000000D+00  E=-4.647853D+00
              MO Center=  7.3D-01, -1.3D-01, -2.6D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.555611  1 Al s                  4      0.557822  1 Al s          
     2     -0.294432  1 Al s                  1     -0.114842  1 Al s          

 Vector    4  Occ=2.000000D+00  E=-3.251390D+00
              MO Center=  7.2D-01, -1.2D-01, -2.1D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      0.661695  1 Al py                 8      0.426540  1 Al py         
    10      0.127110  1 Al px                 7      0.081881  1 Al px         
    14      0.048559  1 Al py         

 Vector    5  Occ=2.000000D+00  E=-3.250089D+00
              MO Center=  7.2D-01, -1.3D-01, -2.3D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      0.673757  1 Al pz                 9      0.434428  1 Al pz         
    15      0.049251  1 Al pz         

 Vector    6  Occ=2.000000D+00  E=-3.246952D+00
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      0.660569  1 Al px                 7      0.426516  1 Al px         
    11     -0.126756  1 Al py                 8     -0.081872  1 Al py         
    13      0.049284  1 Al px         

 Vector    7  Occ=2.000000D+00  E=-1.427801D+00
              MO Center= -8.7D-01,  1.9D-01,  8.3D-04, r^2= 5.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      0.565263  2 O  s                 47      0.373933  2 O  s          
    39     -0.186282  2 O  s                 38     -0.122451  2 O  s          
    67      0.089581  3 H  s                 45      0.060243  2 O  py         
     5      0.056803  1 Al s                 68      0.056216  3 H  s          
     4     -0.052218  1 Al s                 13     -0.052378  1 Al px         

 Vector    8  Occ=2.000000D+00  E=-9.905004D-01
              MO Center= -7.9D-01,  1.4D-01,  2.4D-04, r^2= 9.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    44      0.286152  2 O  px                 5      0.267718  1 Al s          
    45     -0.230995  2 O  py                48      0.205566  2 O  px         
    40      0.192774  2 O  px                68     -0.175391  3 H  s          
    41     -0.159042  2 O  py                67     -0.155741  3 H  s          
    49     -0.152510  2 O  py                 4     -0.136693  1 Al s          

 Vector    9  Occ=2.000000D+00  E=-8.461617D-01
              MO Center= -6.2D-01,  7.0D-02, -3.5D-04, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.353175  1 Al s                 45      0.305527  2 O  py         
    49      0.270129  2 O  py                44      0.217863  2 O  px         
    41      0.210672  2 O  py                43     -0.186564  2 O  s          
    48      0.174148  2 O  px                 4     -0.150808  1 Al s          
    40      0.146312  2 O  px                47     -0.120919  2 O  s          

 Vector   10  Occ=2.000000D+00  E=-8.092204D-01
              MO Center= -7.9D-01,  6.6D-02, -7.9D-04, r^2= 8.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      0.428361  2 O  pz                50      0.378723  2 O  pz         
    42      0.291192  2 O  pz                15      0.125992  1 Al pz         
    18      0.098171  1 Al pz                34     -0.083970  1 Al dxz        
    28     -0.067625  1 Al dxz               12     -0.058183  1 Al pz         
    63      0.049082  2 O  dxz                9     -0.037901  1 Al pz         

 Vector   11  Occ=0.000000D+00  E=-7.698343D-01
              MO Center=  8.1D-01, -2.0D-01, -1.2D-03, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.719692  1 Al s                 13      0.255802  1 Al px         
     4     -0.242772  1 Al s                 44     -0.213663  2 O  px         
     6      0.195899  1 Al s                 48     -0.185590  2 O  px         
     3     -0.165860  1 Al s                 40     -0.143232  2 O  px         
    16      0.122535  1 Al px                10     -0.109370  1 Al px         

 Vector   12  Occ=0.000000D+00  E=-5.761240D-01
              MO Center=  8.0D-01, -9.5D-02,  3.8D-04, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      0.621492  1 Al py                14      0.452123  1 Al py         
    11     -0.184400  1 Al py                33      0.128428  1 Al dxy        
     8     -0.121785  1 Al py                45     -0.102367  2 O  py         
    68     -0.084724  3 H  s                 49     -0.084097  2 O  py         
    41     -0.068802  2 O  py                13      0.067458  1 Al px         

 Vector   13  Occ=0.000000D+00  E=-5.682360D-01
              MO Center=  8.1D-01, -1.3D-01, -6.3D-05, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.626132  1 Al pz                15      0.448069  1 Al pz         
    12     -0.182356  1 Al pz                34      0.162638  1 Al dxz        
    46     -0.154341  2 O  pz                50     -0.151313  2 O  pz         
     9     -0.120508  1 Al pz                42     -0.103952  2 O  pz         
    28      0.076946  1 Al dxz               21      0.057469  1 Al pz         

 Vector   14  Occ=0.000000D+00  E=-4.757409D-01
              MO Center=  6.2D-01, -7.4D-03,  1.3D-03, r^2= 3.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      0.672866  1 Al px                 6     -0.445965  1 Al s          
    51      0.397741  2 O  s                 47      0.346540  2 O  s          
    19      0.339485  1 Al px                13      0.288376  1 Al px         
    32      0.257386  1 Al dxx                5     -0.238898  1 Al s          
    43      0.229703  2 O  s                 69     -0.219035  3 H  s          

 Vector   15  Occ=0.000000D+00  E=-3.593662D-01
              MO Center= -9.3D-01,  9.7D-01,  1.2D-02, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.151891  3 H  s                 47     -0.570232  2 O  s          
    68      0.422233  3 H  s                  6     -0.335457  1 Al s          
    19      0.336438  1 Al px                52      0.313915  2 O  px         
     5     -0.304334  1 Al s                 70      0.304977  3 H  s          
    16      0.274633  1 Al px                49     -0.263780  2 O  py         

 Vector   16  Occ=0.000000D+00  E=-3.032749D-01
              MO Center=  1.2D+00, -2.3D-01, -7.6D-04, r^2= 6.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22     -1.066743  1 Al s                  5      1.001677  1 Al s          
    51     -0.771771  2 O  s                 69      0.714818  3 H  s          
    53     -0.364226  2 O  py                35      0.332088  1 Al dyy        
    37     -0.307377  1 Al dzz               19     -0.176448  1 Al px         
    33      0.174427  1 Al dxy                4     -0.169561  1 Al s          

 Vector   17  Occ=0.000000D+00  E=-2.955236D-01
              MO Center=  7.0D-01, -9.0D-02,  2.3D-04, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    36      1.547319  1 Al dyz               30      0.313512  1 Al dyz        
    34      0.081504  1 Al dxz               50     -0.056910  2 O  pz         
    54      0.047798  2 O  pz                76      0.046904  3 H  pz         
    65      0.033721  2 O  dyz               25      0.031239  1 Al pz         
    15     -0.026250  1 Al pz         

 Vector   18  Occ=0.000000D+00  E=-2.941250D-01
              MO Center=  7.0D-01, -1.8D-01, -1.1D-03, r^2= 4.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      0.772908  2 O  s                 35     -0.680416  1 Al dyy        
    37      0.646075  1 Al dzz                5      0.466902  1 Al s          
    22     -0.440489  1 Al s                  6     -0.427912  1 Al s          
    69     -0.399743  3 H  s                 53      0.381124  2 O  py         
    47     -0.207096  2 O  s                 23     -0.187214  1 Al px         

 Vector   19  Occ=0.000000D+00  E=-2.703836D-01
              MO Center=  5.5D-01,  6.6D-02,  2.2D-03, r^2= 4.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    33      1.299623  1 Al dxy               51     -1.017330  2 O  s          
    69      0.905138  3 H  s                 53     -0.855262  2 O  py         
    22      0.597603  1 Al s                 20      0.575424  1 Al py         
    70     -0.512674  3 H  s                 49      0.431557  2 O  py         
    23     -0.378820  1 Al px                19      0.362600  1 Al px         

 Vector   20  Occ=0.000000D+00  E=-2.536634D-01
              MO Center=  7.6D-02, -7.0D-02, -8.7D-04, r^2= 4.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      1.247147  1 Al dxz               54     -0.623423  2 O  pz         
    25     -0.617723  1 Al pz                21      0.519010  1 Al pz         
    50      0.447063  2 O  pz                28      0.245945  1 Al dxz        
    46      0.185163  2 O  pz                42      0.142378  2 O  pz         
    15      0.056446  1 Al pz         

 Vector   21  Occ=0.000000D+00  E=-2.443224D-01
              MO Center=  7.8D-01, -1.3D-01, -2.2D-04, r^2= 9.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      0.679071  1 Al dxz               21      0.535932  1 Al pz         
    25      0.536759  1 Al pz                18     -0.418886  1 Al pz         
    15     -0.372973  1 Al pz                50      0.139192  2 O  pz         
    36     -0.118594  1 Al dyz               28      0.114944  1 Al dxz        
    12      0.107385  1 Al pz                 9      0.069454  1 Al pz         

 Vector   22  Occ=0.000000D+00  E=-2.427304D-01
              MO Center=  5.6D-02, -3.4D-01, -4.9D-03, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    24      0.690133  1 Al py                51     -0.586694  2 O  s          
    23      0.564171  1 Al px                 6      0.492492  1 Al s          
    19     -0.429390  1 Al px                47      0.357252  2 O  s          
    14     -0.319305  1 Al py                17     -0.294943  1 Al py         
    20      0.273528  1 Al py                70     -0.265084  3 H  s          

 Vector   23  Occ=0.000000D+00  E=-2.129589D-01
              MO Center=  7.2D-01, -2.0D-01, -1.3D-03, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    23      1.663950  1 Al px                22     -1.365064  1 Al s          
     6      1.163202  1 Al s                 51     -0.801306  2 O  s          
    24     -0.733609  1 Al py                70      0.699411  3 H  s          
    69      0.616266  3 H  s                 16     -0.424071  1 Al px         
    19     -0.384027  1 Al px                68      0.269478  3 H  s          

 Vector   24  Occ=0.000000D+00  E=-1.723720D-01
              MO Center= -1.1D+00,  1.1D-01, -8.3D-04, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    70      1.531019  3 H  s                 69     -1.153705  3 H  s          
    19      1.137772  1 Al px                52     -1.044886  2 O  px         
    22     -0.964684  1 Al s                 51      0.962518  2 O  s          
     5      0.762823  1 Al s                 16     -0.631177  1 Al px         
     6     -0.587184  1 Al s                 35      0.318524  1 Al dyy        

 Vector   25  Occ=0.000000D+00  E=-1.406748D-01
              MO Center= -4.3D-01,  5.5D-02, -1.5D-04, r^2= 7.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    54      1.588121  2 O  pz                34      1.251029  1 Al dxz        
    21     -0.971243  1 Al pz                18     -0.283384  1 Al pz         
    28      0.239464  1 Al dxz               36     -0.167065  1 Al dyz        
    50     -0.140405  2 O  pz                15      0.097503  1 Al pz         
    76      0.096032  3 H  pz                46     -0.068128  2 O  pz         

 Vector   26  Occ=0.000000D+00  E=-1.312902D-01
              MO Center= -9.0D-01,  4.9D-01,  5.2D-03, r^2= 9.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.173402  2 O  s                 47     -2.240228  2 O  s          
    19      1.661780  1 Al px                70     -1.286116  3 H  s          
    20      1.191950  1 Al py                23     -0.971287  1 Al px         
    24     -0.670465  1 Al py                33     -0.597320  1 Al dxy        
    52      0.558161  2 O  px                 6     -0.533254  1 Al s          

 Vector   27  Occ=0.000000D+00  E=-1.159631D-01
              MO Center=  1.7D+00, -1.2D-01,  1.9D-03, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.200947  1 Al s                 23     -3.952108  1 Al px         
    19      3.483101  1 Al px                51     -2.558983  2 O  s          
    52     -1.799875  2 O  px                70     -1.609296  3 H  s          
    16     -1.028785  1 Al px                22     -0.926318  1 Al s          
     5     -0.854345  1 Al s                 69      0.598077  3 H  s          

 Vector   28  Occ=0.000000D+00  E=-1.111963D-01
              MO Center= -2.4D-01,  3.5D-02, -2.5D-05, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22      3.924530  1 Al s                 51     -3.015819  2 O  s          
     6     -2.771188  1 Al s                 19     -2.322867  1 Al px         
    70     -2.252398  3 H  s                 20      2.029278  1 Al py         
    52     -1.893898  2 O  px                 5      1.620457  1 Al s          
    24     -1.266986  1 Al py                23      0.923066  1 Al px         

 Vector   29  Occ=0.000000D+00  E=-1.014870D-01
              MO Center=  7.0D-01, -1.3D-01, -2.5D-04, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.990555  1 Al pz                25     -6.251147  1 Al pz         
    18     -0.768074  1 Al pz                15     -0.321668  1 Al pz         
    54     -0.196228  2 O  pz                34     -0.193872  1 Al dxz        
    20     -0.102581  1 Al py                24      0.091725  1 Al py         
    12      0.090095  1 Al pz                 9      0.060862  1 Al pz         

 Vector   30  Occ=0.000000D+00  E=-9.863730D-02
              MO Center=  7.2D-01, -1.4D-01, -4.0D-04, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      6.497855  1 Al py                24     -6.190125  1 Al py         
    70      1.588996  3 H  s                 19      1.313461  1 Al px         
    22     -1.229236  1 Al s                 51      1.044686  2 O  s          
    17     -0.842756  1 Al py                52      0.719404  2 O  px         
    69     -0.650623  3 H  s                 23     -0.569793  1 Al px         

 Vector   31  Occ=0.000000D+00  E=-7.022255D-02
              MO Center=  4.0D-01, -3.1D-01, -3.6D-03, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      9.367882  1 Al s                 19     -8.783696  1 Al px         
    23      7.738060  1 Al px                22     -4.102943  1 Al s          
    51     -3.532035  2 O  s                 52     -2.375174  2 O  px         
    24     -1.743868  1 Al py                70      1.732306  3 H  s          
    20      1.650703  1 Al py                 5     -1.621587  1 Al s          

 Vector   32  Occ=0.000000D+00  E=-5.123113D-02
              MO Center= -7.8D-01, -7.5D-02, -2.8D-03, r^2= 7.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      6.759029  2 O  s                 69     -6.213324  3 H  s          
    53      4.575636  2 O  py                20     -2.621012  1 Al py         
     6     -2.137802  1 Al s                 24      2.015034  1 Al py         
    23     -1.936061  1 Al px                22      1.757528  1 Al s          
    19      1.630107  1 Al px                70     -1.530852  3 H  s          

 Vector   33  Occ=0.000000D+00  E= 8.147256D-02
              MO Center=  5.4D-03,  1.3D-02,  2.0D-04, r^2= 5.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     11.181617  2 O  s                  6     -9.384049  1 Al s          
    16      5.057682  1 Al px                19      3.632751  1 Al px         
    52      3.102527  2 O  px                32     -2.615725  1 Al dxx        
    69     -2.299288  3 H  s                 23     -2.173891  1 Al px         
    47      1.874150  2 O  s                 48      1.502138  2 O  px         

 Vector   34  Occ=0.000000D+00  E= 1.250044D-01
              MO Center= -1.4D+00,  1.0D+00,  1.2D-02, r^2= 6.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.210902  1 Al s                 69     -5.015111  3 H  s          
    19     -3.144736  1 Al px                23      2.858039  1 Al px         
    51     -2.406257  2 O  s                 70      2.337025  3 H  s          
    52     -2.320579  2 O  px                16     -2.246930  1 Al px         
    22     -2.156602  1 Al s                 68      1.873528  3 H  s          

 Vector   35  Occ=0.000000D+00  E= 2.373544D-01
              MO Center= -4.4D-02,  1.4D-01,  1.9D-03, r^2= 7.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      5.274561  1 Al px                51      4.820427  2 O  s          
    19     -3.591125  1 Al px                20      3.300241  1 Al py         
    23      3.072686  1 Al px                52      2.879560  2 O  px         
    24     -2.673279  1 Al py                32     -2.221537  1 Al dxx        
    47      2.046495  2 O  s                 17     -1.774618  1 Al py         

 Vector   36  Occ=0.000000D+00  E= 2.614182D-01
              MO Center=  1.5D+00,  3.9D-01,  9.1D-03, r^2= 7.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6     10.121292  1 Al s                 22     -3.446727  1 Al s          
    32     -3.069978  1 Al dxx               37     -2.908855  1 Al dzz        
    35     -2.883949  1 Al dyy               19      2.386820  1 Al px         
    20      1.978923  1 Al py                24     -1.581786  1 Al py         
    16     -1.520215  1 Al px                23     -1.395884  1 Al px         

 Vector   37  Occ=0.000000D+00  E= 2.626832D-01
              MO Center=  7.5D-01, -1.3D-01, -6.0D-04, r^2= 7.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.302640  1 Al pz                25     -4.526991  1 Al pz         
    18     -3.357583  1 Al pz                15      1.866622  1 Al pz         
    12     -0.260839  1 Al pz                50      0.173500  2 O  pz         
     9     -0.148853  1 Al pz                20     -0.091226  1 Al py         
    34      0.090008  1 Al dxz               24      0.065556  1 Al py         

 Vector   38  Occ=0.000000D+00  E= 2.629179D-01
              MO Center=  3.6D-01, -9.1D-01, -1.2D-02, r^2= 6.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      4.966423  1 Al py                 6     -4.038955  1 Al s          
    24     -3.471022  1 Al py                17     -2.675735  1 Al py         
    32      2.288386  1 Al dxx               16     -2.247513  1 Al px         
    19      1.683348  1 Al px                35      1.651636  1 Al dyy        
    37      1.623688  1 Al dzz               22      1.597873  1 Al s          

 Vector   39  Occ=0.000000D+00  E= 2.726097D-01
              MO Center= -1.3D+00,  6.8D-01,  7.2D-03, r^2= 1.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    76      1.166244  3 H  pz                54     -0.707632  2 O  pz         
    34     -0.551970  1 Al dxz               50     -0.307973  2 O  pz         
    21      0.284826  1 Al pz                18      0.195762  1 Al pz         
    30     -0.189352  1 Al dyz               65      0.189737  2 O  dyz        
    46     -0.133677  2 O  pz                15      0.090912  1 Al pz         

 Vector   40  Occ=0.000000D+00  E= 3.639845D-01
              MO Center= -8.3D-01,  3.8D-01,  3.7D-03, r^2= 4.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      4.011778  1 Al s                 19     -2.604978  1 Al px         
    52     -1.885399  2 O  px                23      1.655094  1 Al px         
    49     -1.533049  2 O  py                51     -1.498339  2 O  s          
    68      1.355901  3 H  s                 47     -1.340033  2 O  s          
    74      1.189431  3 H  px                20      1.006271  1 Al py         

 Vector   41  Occ=0.000000D+00  E= 4.354113D-01
              MO Center= -3.4D-01,  3.0D-01,  3.7D-03, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      4.890173  2 O  s                  6      4.075649  1 Al s          
    49      2.837664  2 O  py                19     -2.649525  1 Al px         
    51     -2.597780  2 O  s                 68     -2.435145  3 H  s          
    23      2.162699  1 Al px                22     -1.446759  1 Al s          
    33      1.416892  1 Al dxy               75      1.352575  3 H  py         

 Vector   42  Occ=0.000000D+00  E= 5.111670D-01
              MO Center= -2.9D-01, -6.3D-02, -1.6D-03, r^2= 2.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    50      1.756908  2 O  pz                34      1.293752  1 Al dxz        
    28     -0.830097  1 Al dxz               46     -0.700511  2 O  pz         
    54     -0.512261  2 O  pz                18     -0.345104  1 Al pz         
    30      0.254707  1 Al dyz               42     -0.229512  2 O  pz         
    76     -0.228378  3 H  pz                21      0.209465  1 Al pz         

 Vector   43  Occ=0.000000D+00  E= 5.278767D-01
              MO Center= -9.8D-01, -2.9D-01, -6.5D-03, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      7.920701  2 O  s                 51     -3.896139  2 O  s          
    43     -2.576158  2 O  s                 64     -1.204461  2 O  dyy        
    66     -1.172774  2 O  dzz               61     -1.146993  2 O  dxx        
    19     -1.112022  1 Al px                16      1.025406  1 Al px         
    69      0.963057  3 H  s                 32     -0.948945  1 Al dxx        

 Vector   44  Occ=0.000000D+00  E= 6.105369D-01
              MO Center=  7.1D-01, -1.2D-01, -2.0D-04, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    30      1.845348  1 Al dyz               36     -1.123878  1 Al dyz        
    28      0.477940  1 Al dxz               34     -0.468279  1 Al dxz        
    54     -0.153772  2 O  pz                76      0.121486  3 H  pz         
    63     -0.116869  2 O  dxz               21      0.099530  1 Al pz         
    65      0.077200  2 O  dyz               50     -0.065637  2 O  pz         

 Vector   45  Occ=0.000000D+00  E= 6.165030D-01
              MO Center=  6.4D-01, -1.4D-01, -6.5D-04, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     -1.225153  2 O  s                 47      1.163163  2 O  s          
    29      0.968609  1 Al dyy               31     -0.894996  1 Al dzz        
    69      0.629209  3 H  s                 37      0.621647  1 Al dzz        
     6      0.585995  1 Al s                 35     -0.550062  1 Al dyy        
    48      0.528532  2 O  px                19     -0.512935  1 Al px         

 Vector   46  Occ=0.000000D+00  E= 6.541192D-01
              MO Center= -1.1D-02, -6.8D-02, -1.0D-03, r^2= 2.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    28      1.513961  1 Al dxz               34     -1.175345  1 Al dxz        
    50      0.936422  2 O  pz                54     -0.925083  2 O  pz         
    21      0.646724  1 Al pz                63     -0.525195  2 O  dxz        
    30     -0.433502  1 Al dyz               46     -0.406979  2 O  pz         
    36      0.337779  1 Al dyz               25     -0.249586  1 Al pz         

 Vector   47  Occ=0.000000D+00  E= 6.786794D-01
              MO Center=  9.8D-02, -1.3D-01, -1.7D-03, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.347145  1 Al s                 51     -5.012741  2 O  s          
    16     -3.231420  1 Al px                48     -2.714748  2 O  px         
     5      2.554288  1 Al s                 47     -2.028122  2 O  s          
    19     -1.668261  1 Al px                32      1.663356  1 Al dxx        
    35     -1.292926  1 Al dyy               37     -1.207147  1 Al dzz        

 Vector   48  Occ=0.000000D+00  E= 7.066620D-01
              MO Center= -2.9D-01, -1.2D-01, -2.4D-03, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    48      2.601261  2 O  px                 6      2.415192  1 Al s          
    19     -2.052786  1 Al px                47      2.037514  2 O  s          
    68      1.524158  3 H  s                 53      1.398442  2 O  py         
    49     -1.357447  2 O  py                69     -1.362579  3 H  s          
     5     -1.249981  1 Al s                 23      1.226035  1 Al px         

 Vector   49  Occ=0.000000D+00  E= 7.379864D-01
              MO Center= -2.2D-01, -1.9D-02, -7.6D-04, r^2= 3.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.187979  2 O  s                  6     -3.702721  1 Al s          
    47     -3.481563  2 O  s                 69     -2.397084  3 H  s          
    19      2.352067  1 Al px                53      1.946536  2 O  py         
    23     -1.788110  1 Al px                27     -1.291366  1 Al dxy        
    20     -1.262760  1 Al py                33      1.210764  1 Al dxy        

 Vector   50  Occ=0.000000D+00  E= 8.467275D-01
              MO Center= -1.3D+00,  9.1D-01,  1.0D-02, r^2= 2.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      3.082184  3 H  s                 47     -2.119115  2 O  s          
    75     -2.104834  3 H  py                 6     -1.521355  1 Al s          
    68      1.411207  3 H  s                 74      1.112936  3 H  px         
    52      0.986028  2 O  px                19      0.848705  1 Al px         
    49     -0.824201  2 O  py                53     -0.822511  2 O  py         

 Vector   51  Occ=0.000000D+00  E= 1.036393D+00
              MO Center= -7.5D-01,  1.1D-01, -1.0D-04, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    63      1.341129  2 O  dxz               65      1.130552  2 O  dyz        
    28      0.635410  1 Al dxz               50      0.453178  2 O  pz         
    76     -0.329676  3 H  pz                34      0.236056  1 Al dxz        
    18     -0.214942  1 Al pz                21      0.187755  1 Al pz         
    36     -0.171119  1 Al dyz               15     -0.153633  1 Al pz         

 Vector   52  Occ=0.000000D+00  E= 1.184070D+00
              MO Center= -8.5D-01,  3.0D-01,  2.5D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      2.462015  2 O  s                 47      2.050124  2 O  s          
    16      1.513990  1 Al px                48      1.429316  2 O  px         
    62      1.336765  2 O  dxy               69     -1.192174  3 H  s          
    32     -1.156158  1 Al dxx               74     -0.901232  3 H  px         
    66     -0.811521  2 O  dzz               27      0.736215  1 Al dxy        

 Vector   53  Occ=0.000000D+00  E= 1.211674D+00
              MO Center= -9.4D-01,  1.9D-01,  7.5D-04, r^2= 1.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    65      1.589444  2 O  dyz               63     -1.196900  2 O  dxz        
    76     -0.831423  3 H  pz                28     -0.518380  1 Al dxz        
    50      0.384299  2 O  pz                15      0.155958  1 Al pz         
    34      0.145761  1 Al dxz               18     -0.116880  1 Al pz         
    54      0.112734  2 O  pz                36     -0.078217  1 Al dyz        

 Vector   54  Occ=0.000000D+00  E= 1.300202D+00
              MO Center=  7.6D-01, -1.3D-01, -2.0D-04, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      8.583604  1 Al s                  6      8.263015  1 Al s          
    32     -4.384447  1 Al dxx               35     -4.200259  1 Al dyy        
    37     -4.195401  1 Al dzz                4     -3.143138  1 Al s          
    31     -2.943174  1 Al dzz               29     -2.922979  1 Al dyy        
    26     -2.596244  1 Al dxx               22     -2.269619  1 Al s          

 Vector   55  Occ=0.000000D+00  E= 1.695426D+00
              MO Center= -9.9D-01,  1.5D-01,  3.2D-05, r^2= 1.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      6.865932  3 H  s                 47     -4.184778  2 O  s          
    49     -3.949757  2 O  py                48      2.888017  2 O  px         
    75     -2.455354  3 H  py                74      1.584828  3 H  px         
    62      1.556346  2 O  dxy               64     -1.530177  2 O  dyy        
    69     -1.289808  3 H  s                  6      0.993662  1 Al s          

 Vector   56  Occ=0.000000D+00  E= 1.786853D+00
              MO Center= -6.2D-01,  8.6D-02, -1.2D-04, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      6.924182  2 O  s                 68     -2.578716  3 H  s          
     5     -1.796022  1 Al s                 66     -1.654881  2 O  dzz        
    13      1.560413  1 Al px                49      1.493163  2 O  py         
    51     -1.475963  2 O  s                 62     -1.432641  2 O  dxy        
    43     -1.360552  2 O  s                 75      1.336366  3 H  py         

 Vector   57  Occ=0.000000D+00  E= 2.063312D+00
              MO Center= -1.2D+00,  6.9D-01,  7.3D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      2.155658  3 H  s                 69     -1.622942  3 H  s          
    67     -1.434990  3 H  s                 47      1.418441  2 O  s          
     6      1.354146  1 Al s                 61     -1.159044  2 O  dxx        
    19     -1.010566  1 Al px                70      0.945380  3 H  s          
    23      0.918672  1 Al px                66     -0.761669  2 O  dzz        

 Vector   58  Occ=0.000000D+00  E= 2.552272D+00
              MO Center= -9.6D-01,  5.0D-02, -1.4D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      8.388622  2 O  s                 51     -2.678876  2 O  s          
    64     -2.654671  2 O  dyy               66     -2.389284  2 O  dzz        
    61     -2.363230  2 O  dxx               43     -1.247992  2 O  s          
    69      1.162086  3 H  s                 19     -1.148865  1 Al px         
    16      1.080793  1 Al px                 6      0.966203  1 Al s          

 Vector   59  Occ=0.000000D+00  E= 3.206824D+00
              MO Center= -1.4D+00,  8.8D-01,  9.9D-03, r^2= 5.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    73      1.240120  3 H  pz                76     -0.748367  3 H  pz         
    54      0.270887  2 O  pz                65     -0.202549  2 O  dyz        
    46      0.181080  2 O  pz                63      0.175320  2 O  dxz        
    42     -0.168502  2 O  pz                34      0.154564  1 Al dxz        
    18     -0.088961  1 Al pz                36      0.080177  1 Al dyz        

 Vector   60  Occ=0.000000D+00  E= 3.324425D+00
              MO Center= -1.4D+00,  8.5D-01,  9.4D-03, r^2= 6.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.050016  1 Al s                 71     -1.035461  3 H  px         
    51     -0.873044  2 O  s                  5      0.743926  1 Al s          
    72     -0.709019  3 H  py                52     -0.705129  2 O  px         
    74      0.682199  3 H  px                48     -0.539623  2 O  px         
    75      0.541751  3 H  py                19     -0.486772  1 Al px         

 Vector   61  Occ=0.000000D+00  E= 3.511691D+00
              MO Center= -1.3D+00,  6.5D-01,  6.8D-03, r^2= 9.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.703484  3 H  s                 47     -1.442531  2 O  s          
    72      1.015453  3 H  py                68     -0.882439  3 H  s          
    64      0.821092  2 O  dyy               62     -0.779669  2 O  dxy        
    71     -0.702420  3 H  px                53     -0.677404  2 O  py         
     6     -0.651349  1 Al s                 49      0.636790  2 O  py         

 Vector   62  Occ=0.000000D+00  E= 4.350738D+00
              MO Center= -9.4D-01,  6.6D-02, -1.1D-03, r^2= 5.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      1.552231  2 O  pz                42     -1.263098  2 O  pz         
    50     -1.026628  2 O  pz                54      0.345155  2 O  pz         
    21     -0.211511  1 Al pz                73     -0.206892  3 H  pz         
    76      0.177499  3 H  pz                34     -0.166728  1 Al dxz        
    18      0.124620  1 Al pz                25      0.073971  1 Al pz         

 Vector   63  Occ=0.000000D+00  E= 4.459152D+00
              MO Center= -9.2D-01,  8.1D-02, -8.5D-04, r^2= 6.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      1.978092  2 O  s                 48      1.648390  2 O  px         
    44     -1.460649  2 O  px                16      1.238097  1 Al px         
    40      1.109732  2 O  px                32     -1.042471  1 Al dxx        
    51      0.776088  2 O  s                 45     -0.766175  2 O  py         
    41      0.601231  2 O  py                19     -0.590474  1 Al px         

 Vector   64  Occ=0.000000D+00  E= 5.120150D+00
              MO Center= -9.5D-01,  2.5D-01,  1.6D-03, r^2= 7.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    45      1.591181  2 O  py                68     -1.373271  3 H  s          
    41     -1.019749  2 O  py                62     -1.019723  2 O  dxy        
    44     -0.901934  2 O  px                 5      0.874390  1 Al s          
    64      0.803870  2 O  dyy               72      0.790686  3 H  py         
    47      0.643778  2 O  s                  3     -0.623678  1 Al s          

 Vector   65  Occ=0.000000D+00  E= 5.590850D+00
              MO Center=  6.4D-01, -1.0D-01, -1.0D-04, r^2= 9.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      4.710702  1 Al s                  6      3.199183  1 Al s          
     3     -2.551996  1 Al s                 26     -2.089653  1 Al dxx        
    29     -1.996126  1 Al dyy               31     -1.999260  1 Al dzz        
    35     -1.758121  1 Al dyy               37     -1.760826  1 Al dzz        
    32     -1.713401  1 Al dxx                4      1.453692  1 Al s          

 Vector   66  Occ=0.000000D+00  E= 6.103215D+00
              MO Center= -9.2D-01,  6.3D-02, -1.1D-03, r^2= 3.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    57      1.487470  2 O  dxz               59      1.276517  2 O  dyz        
    63     -0.752128  2 O  dxz               65     -0.651493  2 O  dyz        
    34     -0.170947  1 Al dxz               50     -0.138879  2 O  pz         
    18      0.121837  1 Al pz                76      0.102494  3 H  pz         
    21     -0.092677  1 Al pz                25      0.077016  1 Al pz         

 Vector   67  Occ=0.000000D+00  E= 6.158324D+00
              MO Center= -9.1D-01,  7.0D-02, -9.9D-04, r^2= 3.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    56      1.303276  2 O  dxy               51     -0.853263  2 O  s          
    60     -0.819840  2 O  dzz               62     -0.714725  2 O  dxy        
    47     -0.624409  2 O  s                 58      0.604184  2 O  dyy        
     6      0.552480  1 Al s                 66      0.507011  2 O  dzz        
     5      0.496325  1 Al s                 16     -0.405179  1 Al px         

 Vector   68  Occ=0.000000D+00  E= 6.202204D+00
              MO Center= -9.2D-01,  5.6D-02, -1.2D-03, r^2= 3.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    59      1.505850  2 O  dyz               57     -1.290559  2 O  dxz        
    65     -0.880778  2 O  dyz               63      0.751375  2 O  dxz        
    76      0.218585  3 H  pz                28      0.101176  1 Al dxz        
    34      0.078912  1 Al dxz               21      0.077359  1 Al pz         
    50     -0.075945  2 O  pz                25     -0.059927  1 Al pz         

 Vector   69  Occ=0.000000D+00  E= 6.538662D+00
              MO Center= -9.1D-01,  5.4D-02, -1.2D-03, r^2= 4.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      2.204020  2 O  s                 55     -1.091691  2 O  dxx        
     5     -0.823931  1 Al s                 56      0.788592  2 O  dxy        
    48      0.781712  2 O  px                66     -0.780511  2 O  dzz        
    64     -0.674429  2 O  dyy               13      0.653311  1 Al px         
    60      0.638820  2 O  dzz               61      0.607304  2 O  dxx        

 Vector   70  Occ=0.000000D+00  E= 6.662267D+00
              MO Center= -9.3D-01,  7.4D-02, -9.7D-04, r^2= 4.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68     -2.182921  3 H  s                 47      2.013212  2 O  s          
    49      1.456623  2 O  py                56      1.308977  2 O  dxy        
    62     -1.149609  2 O  dxy               48     -1.072150  2 O  px         
    75      0.984486  3 H  py                58     -0.931532  2 O  dyy        
    64      0.742596  2 O  dyy               74     -0.548797  3 H  px         

 Vector   71  Occ=0.000000D+00  E= 7.124219D+00
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.285604  1 Al pz                21     -1.194721  1 Al pz         
     9     -1.151693  1 Al pz                15     -0.945966  1 Al pz         
    18      0.834613  1 Al pz                25      0.836039  1 Al pz         
    63      0.154769  2 O  dxz               57     -0.131593  2 O  dxz        
    65     -0.036724  2 O  dyz               59      0.031759  2 O  dyz        

 Vector   72  Occ=0.000000D+00  E= 7.135924D+00
              MO Center=  7.1D-01, -1.2D-01, -2.4D-04, r^2= 4.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.269336  1 Al py                20     -1.165024  1 Al py         
     8     -1.134813  1 Al py                14     -0.946821  1 Al py         
    17      0.838836  1 Al py                24      0.816718  1 Al py         
    62      0.253196  2 O  dxy               16      0.217912  1 Al px         
    56     -0.209993  2 O  dxy               10      0.200041  1 Al px         

 Vector   73  Occ=0.000000D+00  E= 7.357276D+00
              MO Center=  7.2D-01, -1.2D-01, -2.2D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13     -1.354279  1 Al px                10      1.329618  1 Al px         
     7     -1.140552  1 Al px                19     -1.019231  1 Al px         
    16      0.954354  1 Al px                23      0.738517  1 Al px         
     5      0.678617  1 Al s                 47     -0.585773  2 O  s          
    48     -0.403276  2 O  px                51      0.348080  2 O  s          

 Vector   74  Occ=0.000000D+00  E= 1.691684D+01
              MO Center= -9.3D-01,  5.2D-02, -1.3D-03, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      7.884492  2 O  s                 47      5.432720  2 O  s          
    55     -3.300851  2 O  dxx               60     -3.311274  2 O  dzz        
    58     -3.291169  2 O  dyy               61     -2.592488  2 O  dxx        
    64     -2.595018  2 O  dyy               66     -2.571657  2 O  dzz        
    39     -1.982366  2 O  s                 51     -1.593341  2 O  s          

 Vector   75  Occ=0.000000D+00  E= 6.556181D+01
              MO Center= -9.3D-01,  5.2D-02, -1.3D-03, r^2= 4.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      5.398958  2 O  s                 47      5.299842  2 O  s          
    39     -4.294301  2 O  s                 38      2.702235  2 O  s          
    64     -2.315120  2 O  dyy               55     -2.301978  2 O  dxx        
    60     -2.308663  2 O  dzz               58     -2.294021  2 O  dyy        
    61     -2.299560  2 O  dxx               66     -2.272481  2 O  dzz        

 Vector   76  Occ=0.000000D+00  E= 1.213656D+02
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.6D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      1.879356  1 Al s                  1     -1.562662  1 Al s          
     3     -1.398210  1 Al s                  5      0.927740  1 Al s          
     4      0.673412  1 Al s                  6      0.615703  1 Al s          
    26     -0.445256  1 Al dxx               29     -0.428260  1 Al dyy        
    31     -0.428353  1 Al dzz               32     -0.356418  1 Al dxx        


 center of mass
 --------------
 x =   0.14192475 y =  -0.06344208 z =  -0.00061697

 moments of inertia (a.u.)
 ------------------
           4.644942160016          16.180944297741           0.003395763637
          16.180944297741         105.654263693521          -0.032330490132
           0.003395763637          -0.032330490132         110.298271435605

     Multipole analysis of the density
     ---------------------------------

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0      2.000000    -10.000000    -10.000000     22.000000

     1   1 0 0      2.541203      0.710387      0.710387      1.120430
     1   0 1 0     -0.005165      0.200601      0.200601     -0.406366
     1   0 0 1      0.005557      0.004520      0.004520     -0.003483

     2   2 0 0      1.067490    -27.416187    -27.416187     55.899865
     2   1 1 0     -3.511441      3.475532      3.475532    -10.462505
     2   1 0 1     -0.032136     -0.001210     -0.001210     -0.029717
     2   0 2 0     -5.374137     -4.646753     -4.646753      3.919369
     2   0 1 1      0.026307     -0.004026     -0.004026      0.034359
     2   0 0 2     -7.695459     -3.847949     -3.847949      0.000439

 Line search: 
     step= 1.00 grad=-1.1D-07 hess= 1.1D-07 energy=   -317.145701 mode=accept  
 new step= 1.00                   predicted energy=   -317.145701
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     
  no constraints, skipping    0.0000000000000000     

          --------
          Step   4
          --------


                         Geometry "geometry" -> "geometry"
                         ---------------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 Al                  13.0000     0.72366983    -0.12474893    -0.00022764
    2 O                    8.0000    -0.92515074     0.05944924    -0.00117784
    3 H                    1.0000    -1.41359590     0.93110242     0.01053866

      Atomic Mass 
      ----------- 

      Al                26.981540
      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)      40.2940784873

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     1.1204297186    -0.4063661753    -0.0034833653


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 Al                     6-311++G(2d,2p)             15       37   7s6p2d
 H                      6-311++G(2d,2p)              6       10   4s2p
 O                      6-311++G(2d,2p)             11       29   5s4p2d


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    20
           Alpha electrons :    10
            Beta electrons :    10
          Charge           :     2
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          This is a Direct SCF calculation.
          AO basis - number of functions:    76
                     number of shells:    32
          Convergence on energy requested:  1.00D-06
          Convergence on density requested:  1.00D-05
          Convergence on gradient requested:  5.00D-04

              XC Information
              --------------
          PerdewBurkeErnzerhof Exchange Functional  1.000          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          Al                  1.25       88          12.0       590
          O                   0.60       49          10.0       434
          H                   0.35       45          13.0       434
          Grid pruning is: on 
          Number of quadrature shells:   182
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        *** iters           *** iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho:  1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul:  1.00D-08


 Loading old vectors from job with title :

swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky

   Time after variat. SCF:     40.8
   Time prior to 1st pass:     40.8

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       62.26            62255786
          Stack Space remaining (MW):       62.26            62258668

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1   -317.1457006806 -3.57D+02  7.26D-07  1.33D-09    41.1
 d= 0,ls=0.0,diis     2   -317.1457006804  2.63D-10  1.10D-06  2.79D-09    41.4


         Total DFT energy =     -317.145700680386
      One electron energy =     -508.019626453522
           Coulomb energy =      177.422239888125
    Exchange-Corr. energy =      -26.842392602307
 Nuclear repulsion energy =       40.294078487318

 Numeric. integr. density =       19.999999224999

     Total iterative time =      0.6s



                       DFT Final Molecular Orbital Analysis
                       ------------------------------------

 Vector    1  Occ=2.000000D+00  E=-5.610452D+01
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 5.5D-03
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      0.644162  1 Al s                  1      0.419332  1 Al s          

 Vector    2  Occ=2.000000D+00  E=-1.931052D+01
              MO Center= -9.3D-01,  6.0D-02, -1.2D-03, r^2= 1.5D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    38      0.553220  2 O  s                 39      0.462208  2 O  s          
    47      0.033314  2 O  s          

 Vector    3  Occ=2.000000D+00  E=-4.647855D+00
              MO Center=  7.3D-01, -1.3D-01, -2.6D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.555611  1 Al s                  4      0.557822  1 Al s          
     2     -0.294432  1 Al s                  1     -0.114842  1 Al s          

 Vector    4  Occ=2.000000D+00  E=-3.251392D+00
              MO Center=  7.2D-01, -1.2D-01, -2.1D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      0.661696  1 Al py                 8      0.426541  1 Al py         
    10      0.127102  1 Al px                 7      0.081875  1 Al px         
    14      0.048559  1 Al py         

 Vector    5  Occ=2.000000D+00  E=-3.250091D+00
              MO Center=  7.2D-01, -1.3D-01, -2.3D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      0.673757  1 Al pz                 9      0.434428  1 Al pz         
    15      0.049251  1 Al pz         

 Vector    6  Occ=2.000000D+00  E=-3.246954D+00
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      0.660570  1 Al px                 7      0.426517  1 Al px         
    11     -0.126748  1 Al py                 8     -0.081867  1 Al py         
    13      0.049285  1 Al px         

 Vector    7  Occ=2.000000D+00  E=-1.427808D+00
              MO Center= -8.7D-01,  1.9D-01,  8.3D-04, r^2= 5.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      0.565264  2 O  s                 47      0.373934  2 O  s          
    39     -0.186282  2 O  s                 38     -0.122451  2 O  s          
    67      0.089579  3 H  s                 45      0.060241  2 O  py         
     5      0.056804  1 Al s                 68      0.056214  3 H  s          
     4     -0.052219  1 Al s                 13     -0.052379  1 Al px         

 Vector    8  Occ=2.000000D+00  E=-9.905055D-01
              MO Center= -7.9D-01,  1.4D-01,  2.4D-04, r^2= 9.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    44      0.286154  2 O  px                 5      0.267713  1 Al s          
    45     -0.230998  2 O  py                48      0.205566  2 O  px         
    40      0.192775  2 O  px                68     -0.175389  3 H  s          
    41     -0.159044  2 O  py                67     -0.155741  3 H  s          
    49     -0.152512  2 O  py                 4     -0.136690  1 Al s          

 Vector    9  Occ=2.000000D+00  E=-8.461662D-01
              MO Center= -6.2D-01,  7.0D-02, -3.5D-04, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.353165  1 Al s                 45      0.305529  2 O  py         
    49      0.270131  2 O  py                44      0.217867  2 O  px         
    41      0.210673  2 O  py                43     -0.186564  2 O  s          
    48      0.174151  2 O  px                 4     -0.150804  1 Al s          
    40      0.146315  2 O  px                47     -0.120916  2 O  s          

 Vector   10  Occ=2.000000D+00  E=-8.092261D-01
              MO Center= -7.9D-01,  6.6D-02, -7.9D-04, r^2= 8.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      0.428362  2 O  pz                50      0.378722  2 O  pz         
    42      0.291193  2 O  pz                15      0.125992  1 Al pz         
    18      0.098170  1 Al pz                34     -0.083971  1 Al dxz        
    28     -0.067625  1 Al dxz               12     -0.058182  1 Al pz         
    63      0.049085  2 O  dxz                9     -0.037901  1 Al pz         

 Vector   11  Occ=0.000000D+00  E=-7.698363D-01
              MO Center=  8.1D-01, -2.0D-01, -1.2D-03, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.719704  1 Al s                 13      0.255799  1 Al px         
     4     -0.242776  1 Al s                 44     -0.213660  2 O  px         
     6      0.195901  1 Al s                 48     -0.185586  2 O  px         
     3     -0.165863  1 Al s                 40     -0.143230  2 O  px         
    16      0.122532  1 Al px                10     -0.109369  1 Al px         

 Vector   12  Occ=0.000000D+00  E=-5.761256D-01
              MO Center=  8.0D-01, -9.5D-02,  3.8D-04, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      0.621493  1 Al py                14      0.452124  1 Al py         
    11     -0.184400  1 Al py                33      0.128423  1 Al dxy        
     8     -0.121785  1 Al py                45     -0.102368  2 O  py         
    68     -0.084723  3 H  s                 49     -0.084098  2 O  py         
    41     -0.068802  2 O  py                13      0.067458  1 Al px         

 Vector   13  Occ=0.000000D+00  E=-5.682378D-01
              MO Center=  8.1D-01, -1.3D-01, -6.3D-05, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.626132  1 Al pz                15      0.448071  1 Al pz         
    12     -0.182356  1 Al pz                34      0.162632  1 Al dxz        
    46     -0.154341  2 O  pz                50     -0.151313  2 O  pz         
     9     -0.120508  1 Al pz                42     -0.103953  2 O  pz         
    28      0.076944  1 Al dxz               21      0.057467  1 Al pz         

 Vector   14  Occ=0.000000D+00  E=-4.757430D-01
              MO Center=  6.2D-01, -7.4D-03,  1.3D-03, r^2= 3.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      0.672873  1 Al px                 6     -0.445961  1 Al s          
    51      0.397737  2 O  s                 47      0.346543  2 O  s          
    19      0.339477  1 Al px                13      0.288380  1 Al px         
    32      0.257381  1 Al dxx                5     -0.238901  1 Al s          
    43      0.229703  2 O  s                 69     -0.219031  3 H  s          

 Vector   15  Occ=0.000000D+00  E=-3.593669D-01
              MO Center= -9.3D-01,  9.7D-01,  1.2D-02, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.151891  3 H  s                 47     -0.570232  2 O  s          
    68      0.422236  3 H  s                  6     -0.335451  1 Al s          
    19      0.336431  1 Al px                52      0.313917  2 O  px         
     5     -0.304336  1 Al s                 70      0.304973  3 H  s          
    16      0.274632  1 Al px                49     -0.263780  2 O  py         

 Vector   16  Occ=0.000000D+00  E=-3.032758D-01
              MO Center=  1.2D+00, -2.3D-01, -7.6D-04, r^2= 6.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22     -1.066716  1 Al s                  5      1.001659  1 Al s          
    51     -0.771806  2 O  s                 69      0.714836  3 H  s          
    53     -0.364246  2 O  py                35      0.332121  1 Al dyy        
    37     -0.307409  1 Al dzz               19     -0.176445  1 Al px         
    33      0.174430  1 Al dxy                4     -0.169557  1 Al s          

 Vector   17  Occ=0.000000D+00  E=-2.955253D-01
              MO Center=  7.0D-01, -9.0D-02,  2.3D-04, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    36      1.547318  1 Al dyz               30      0.313513  1 Al dyz        
    34      0.081507  1 Al dxz               50     -0.056908  2 O  pz         
    54      0.047797  2 O  pz                76      0.046904  3 H  pz         
    65      0.033721  2 O  dyz               25      0.031237  1 Al pz         
    15     -0.026249  1 Al pz         

 Vector   18  Occ=0.000000D+00  E=-2.941264D-01
              MO Center=  7.0D-01, -1.8D-01, -1.1D-03, r^2= 4.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      0.772866  2 O  s                 35     -0.680399  1 Al dyy        
    37      0.646058  1 Al dzz                5      0.466953  1 Al s          
    22     -0.440542  1 Al s                  6     -0.427921  1 Al s          
    69     -0.399698  3 H  s                 53      0.381102  2 O  py         
    47     -0.207100  2 O  s                 23     -0.187210  1 Al px         

 Vector   19  Occ=0.000000D+00  E=-2.703854D-01
              MO Center=  5.5D-01,  6.6D-02,  2.2D-03, r^2= 4.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    33      1.299625  1 Al dxy               51     -1.017313  2 O  s          
    69      0.905119  3 H  s                 53     -0.855252  2 O  py         
    22      0.597604  1 Al s                 20      0.575424  1 Al py         
    70     -0.512665  3 H  s                 49      0.431554  2 O  py         
    23     -0.378816  1 Al px                19      0.362596  1 Al px         

 Vector   20  Occ=0.000000D+00  E=-2.536652D-01
              MO Center=  7.6D-02, -7.0D-02, -8.7D-04, r^2= 4.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      1.247202  1 Al dxz               54     -0.623417  2 O  pz         
    25     -0.617677  1 Al pz                21      0.519044  1 Al pz         
    50      0.447070  2 O  pz                28      0.245955  1 Al dxz        
    46      0.185166  2 O  pz                42      0.142380  2 O  pz         
    15      0.056419  1 Al pz         

 Vector   21  Occ=0.000000D+00  E=-2.443235D-01
              MO Center=  7.8D-01, -1.3D-01, -2.2D-04, r^2= 9.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      0.678978  1 Al dxz               21      0.535900  1 Al pz         
    25      0.536794  1 Al pz                18     -0.418886  1 Al pz         
    15     -0.372979  1 Al pz                50      0.139155  2 O  pz         
    36     -0.118592  1 Al dyz               28      0.114928  1 Al dxz        
    12      0.107386  1 Al pz                 9      0.069454  1 Al pz         

 Vector   22  Occ=0.000000D+00  E=-2.427310D-01
              MO Center=  5.6D-02, -3.4D-01, -4.9D-03, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    24      0.690121  1 Al py                51     -0.586697  2 O  s          
    23      0.564176  1 Al px                 6      0.492506  1 Al s          
    19     -0.429389  1 Al px                47      0.357254  2 O  s          
    14     -0.319305  1 Al py                17     -0.294942  1 Al py         
    20      0.273534  1 Al py                70     -0.265080  3 H  s          

 Vector   23  Occ=0.000000D+00  E=-2.129594D-01
              MO Center=  7.2D-01, -2.0D-01, -1.3D-03, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    23      1.663924  1 Al px                22     -1.365045  1 Al s          
     6      1.163182  1 Al s                 51     -0.801307  2 O  s          
    24     -0.733607  1 Al py                70      0.699405  3 H  s          
    69      0.616268  3 H  s                 16     -0.424076  1 Al px         
    19     -0.384000  1 Al px                68      0.269476  3 H  s          

 Vector   24  Occ=0.000000D+00  E=-1.723724D-01
              MO Center= -1.1D+00,  1.1D-01, -8.3D-04, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    70      1.531011  3 H  s                 69     -1.153705  3 H  s          
    19      1.137805  1 Al px                52     -1.044862  2 O  px         
    22     -0.964671  1 Al s                 51      0.962577  2 O  s          
     5      0.762823  1 Al s                 16     -0.631166  1 Al px         
     6     -0.587232  1 Al s                 35      0.318519  1 Al dyy        

 Vector   25  Occ=0.000000D+00  E=-1.406755D-01
              MO Center= -4.3D-01,  5.5D-02, -1.5D-04, r^2= 7.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    54      1.588121  2 O  pz                34      1.251021  1 Al dxz        
    21     -0.971226  1 Al pz                18     -0.283382  1 Al pz         
    28      0.239465  1 Al dxz               36     -0.167064  1 Al dyz        
    50     -0.140405  2 O  pz                15      0.097502  1 Al pz         
    76      0.096031  3 H  pz                46     -0.068128  2 O  pz         

 Vector   26  Occ=0.000000D+00  E=-1.312911D-01
              MO Center= -9.0D-01,  4.9D-01,  5.2D-03, r^2= 9.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.173512  2 O  s                 47     -2.240257  2 O  s          
    19      1.661777  1 Al px                70     -1.286041  3 H  s          
    20      1.191905  1 Al py                23     -0.971246  1 Al px         
    24     -0.670445  1 Al py                33     -0.597305  1 Al dxy        
    52      0.558272  2 O  px                 6     -0.533378  1 Al s          

 Vector   27  Occ=0.000000D+00  E=-1.159634D-01
              MO Center=  1.7D+00, -1.2D-01,  1.9D-03, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.200841  1 Al s                 23     -3.952061  1 Al px         
    19      3.483017  1 Al px                51     -2.559001  2 O  s          
    52     -1.799943  2 O  px                70     -1.609412  3 H  s          
    16     -1.028804  1 Al px                22     -0.926184  1 Al s          
     5     -0.854292  1 Al s                 69      0.598092  3 H  s          

 Vector   28  Occ=0.000000D+00  E=-1.111967D-01
              MO Center= -2.4D-01,  3.5D-02, -2.5D-05, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22      3.924566  1 Al s                 51     -3.015604  2 O  s          
     6     -2.771445  1 Al s                 19     -2.322953  1 Al px         
    70     -2.252354  3 H  s                 20      2.029308  1 Al py         
    52     -1.893793  2 O  px                 5      1.620487  1 Al s          
    24     -1.267019  1 Al py                23      0.923194  1 Al px         

 Vector   29  Occ=0.000000D+00  E=-1.014873D-01
              MO Center=  7.0D-01, -1.3D-01, -2.5D-04, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.990550  1 Al pz                25     -6.251144  1 Al pz         
    18     -0.768068  1 Al pz                15     -0.321669  1 Al pz         
    54     -0.196234  2 O  pz                34     -0.193878  1 Al dxz        
    20     -0.102581  1 Al py                24      0.091725  1 Al py         
    12      0.090095  1 Al pz                 9      0.060862  1 Al pz         

 Vector   30  Occ=0.000000D+00  E=-9.863769D-02
              MO Center=  7.2D-01, -1.4D-01, -4.0D-04, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      6.497824  1 Al py                24     -6.190104  1 Al py         
    70      1.588987  3 H  s                 19      1.313479  1 Al px         
    22     -1.229229  1 Al s                 51      1.044723  2 O  s          
    17     -0.842755  1 Al py                52      0.719393  2 O  px         
    69     -0.650663  3 H  s                 23     -0.569815  1 Al px         

 Vector   31  Occ=0.000000D+00  E=-7.022345D-02
              MO Center=  4.0D-01, -3.1D-01, -3.6D-03, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      9.367798  1 Al s                 19     -8.783676  1 Al px         
    23      7.738069  1 Al px                22     -4.102945  1 Al s          
    51     -3.531986  2 O  s                 52     -2.375142  2 O  px         
    24     -1.743891  1 Al py                70      1.732318  3 H  s          
    20      1.650730  1 Al py                 5     -1.621581  1 Al s          

 Vector   32  Occ=0.000000D+00  E=-5.123194D-02
              MO Center= -7.8D-01, -7.5D-02, -2.8D-03, r^2= 7.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      6.758961  2 O  s                 69     -6.213331  3 H  s          
    53      4.575643  2 O  py                20     -2.621038  1 Al py         
     6     -2.137687  1 Al s                 24      2.015059  1 Al py         
    23     -1.935992  1 Al px                22      1.757503  1 Al s          
    19      1.630015  1 Al px                70     -1.530857  3 H  s          

 Vector   33  Occ=0.000000D+00  E= 8.147071D-02
              MO Center=  5.4D-03,  1.3D-02,  2.0D-04, r^2= 5.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     11.181669  2 O  s                  6     -9.384173  1 Al s          
    16      5.057657  1 Al px                19      3.632879  1 Al px         
    52      3.102552  2 O  px                32     -2.615707  1 Al dxx        
    69     -2.299239  3 H  s                 23     -2.173995  1 Al px         
    47      1.874105  2 O  s                 48      1.502126  2 O  px         

 Vector   34  Occ=0.000000D+00  E= 1.250043D-01
              MO Center= -1.4D+00,  1.0D+00,  1.2D-02, r^2= 6.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.210809  1 Al s                 69     -5.015126  3 H  s          
    19     -3.144710  1 Al px                23      2.858025  1 Al px         
    51     -2.406156  2 O  s                 70      2.337028  3 H  s          
    52     -2.320550  2 O  px                16     -2.246877  1 Al px         
    22     -2.156592  1 Al s                 68      1.873534  3 H  s          

 Vector   35  Occ=0.000000D+00  E= 2.373527D-01
              MO Center= -4.4D-02,  1.4D-01,  1.9D-03, r^2= 7.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      5.274616  1 Al px                51      4.820515  2 O  s          
    19     -3.591123  1 Al px                20      3.300179  1 Al py         
    23      3.072696  1 Al px                52      2.879592  2 O  px         
    24     -2.673241  1 Al py                32     -2.221650  1 Al dxx        
    47      2.046517  2 O  s                 17     -1.774589  1 Al py         

 Vector   36  Occ=0.000000D+00  E= 2.614178D-01
              MO Center=  1.5D+00,  3.9D-01,  9.1D-03, r^2= 7.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6     10.120979  1 Al s                 22     -3.446574  1 Al s          
    32     -3.069741  1 Al dxx               37     -2.908705  1 Al dzz        
    35     -2.883798  1 Al dyy               19      2.387018  1 Al px         
    20      1.979290  1 Al py                24     -1.582037  1 Al py         
    16     -1.520502  1 Al px                23     -1.396044  1 Al px         

 Vector   37  Occ=0.000000D+00  E= 2.626819D-01
              MO Center=  7.5D-01, -1.3D-01, -6.0D-04, r^2= 7.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.302648  1 Al pz                25     -4.526997  1 Al pz         
    18     -3.357584  1 Al pz                15      1.866622  1 Al pz         
    12     -0.260839  1 Al pz                50      0.173500  2 O  pz         
     9     -0.148853  1 Al pz                20     -0.091224  1 Al py         
    34      0.090013  1 Al dxz               24      0.065555  1 Al py         

 Vector   38  Occ=0.000000D+00  E= 2.629163D-01
              MO Center=  3.6D-01, -9.1D-01, -1.2D-02, r^2= 6.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      4.966322  1 Al py                 6     -4.039808  1 Al s          
    24     -3.470943  1 Al py                17     -2.675688  1 Al py         
    32      2.288612  1 Al dxx               16     -2.247301  1 Al px         
    19      1.683077  1 Al px                35      1.651859  1 Al dyy        
    37      1.623913  1 Al dzz               22      1.598136  1 Al s          

 Vector   39  Occ=0.000000D+00  E= 2.726095D-01
              MO Center= -1.3D+00,  6.8D-01,  7.2D-03, r^2= 1.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    76      1.166243  3 H  pz                54     -0.707632  2 O  pz         
    34     -0.551967  1 Al dxz               50     -0.307970  2 O  pz         
    21      0.284794  1 Al pz                18      0.195778  1 Al pz         
    30     -0.189353  1 Al dyz               65      0.189740  2 O  dyz        
    46     -0.133677  2 O  pz                15      0.090902  1 Al pz         

 Vector   40  Occ=0.000000D+00  E= 3.639837D-01
              MO Center= -8.3D-01,  3.8D-01,  3.7D-03, r^2= 4.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      4.011698  1 Al s                 19     -2.604932  1 Al px         
    52     -1.885398  2 O  px                23      1.655055  1 Al px         
    49     -1.533076  2 O  py                51     -1.498327  2 O  s          
    68      1.355920  3 H  s                 47     -1.340043  2 O  s          
    74      1.189433  3 H  px                20      1.006277  1 Al py         

 Vector   41  Occ=0.000000D+00  E= 4.354087D-01
              MO Center= -3.4D-01,  3.0D-01,  3.7D-03, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      4.890138  2 O  s                  6      4.075667  1 Al s          
    49      2.837645  2 O  py                19     -2.649537  1 Al px         
    51     -2.597758  2 O  s                 68     -2.435121  3 H  s          
    23      2.162707  1 Al px                22     -1.446762  1 Al s          
    33      1.416893  1 Al dxy               75      1.352565  3 H  py         

 Vector   42  Occ=0.000000D+00  E= 5.111637D-01
              MO Center= -2.9D-01, -6.3D-02, -1.6D-03, r^2= 2.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    50      1.756910  2 O  pz                34      1.293755  1 Al dxz        
    28     -0.830095  1 Al dxz               46     -0.700510  2 O  pz         
    54     -0.512261  2 O  pz                18     -0.345098  1 Al pz         
    30      0.254705  1 Al dyz               42     -0.229512  2 O  pz         
    76     -0.228379  3 H  pz                21      0.209453  1 Al pz         

 Vector   43  Occ=0.000000D+00  E= 5.278749D-01
              MO Center= -9.8D-01, -2.9D-01, -6.5D-03, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      7.920765  2 O  s                 51     -3.896097  2 O  s          
    43     -2.576171  2 O  s                 64     -1.204466  2 O  dyy        
    66     -1.172778  2 O  dzz               61     -1.146998  2 O  dxx        
    19     -1.112018  1 Al px                16      1.025440  1 Al px         
    69      0.963043  3 H  s                 32     -0.948968  1 Al dxx        

 Vector   44  Occ=0.000000D+00  E= 6.105349D-01
              MO Center=  7.1D-01, -1.2D-01, -2.0D-04, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    30      1.845346  1 Al dyz               36     -1.123878  1 Al dyz        
    28      0.477944  1 Al dxz               34     -0.468282  1 Al dxz        
    54     -0.153776  2 O  pz                76      0.121485  3 H  pz         
    63     -0.116871  2 O  dxz               21      0.099534  1 Al pz         
    65      0.077200  2 O  dyz               50     -0.065633  2 O  pz         

 Vector   45  Occ=0.000000D+00  E= 6.165009D-01
              MO Center=  6.4D-01, -1.4D-01, -6.5D-04, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     -1.225125  2 O  s                 47      1.163148  2 O  s          
    29      0.968609  1 Al dyy               31     -0.894996  1 Al dzz        
    69      0.629205  3 H  s                 37      0.621648  1 Al dzz        
     6      0.585986  1 Al s                 35     -0.550061  1 Al dyy        
    48      0.528548  2 O  px                19     -0.512933  1 Al px         

 Vector   46  Occ=0.000000D+00  E= 6.541164D-01
              MO Center= -1.1D-02, -6.8D-02, -1.0D-03, r^2= 2.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    28      1.513960  1 Al dxz               34     -1.175346  1 Al dxz        
    50      0.936421  2 O  pz                54     -0.925084  2 O  pz         
    21      0.646738  1 Al pz                63     -0.525195  2 O  dxz        
    30     -0.433508  1 Al dyz               46     -0.406977  2 O  pz         
    36      0.337783  1 Al dyz               25     -0.249595  1 Al pz         

 Vector   47  Occ=0.000000D+00  E= 6.786757D-01
              MO Center=  9.8D-02, -1.3D-01, -1.7D-03, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.347213  1 Al s                 51     -5.012809  2 O  s          
    16     -3.231395  1 Al px                48     -2.714725  2 O  px         
     5      2.554269  1 Al s                 47     -2.028011  2 O  s          
    19     -1.668326  1 Al px                32      1.663341  1 Al dxx        
    35     -1.292937  1 Al dyy               37     -1.207155  1 Al dzz        

 Vector   48  Occ=0.000000D+00  E= 7.066593D-01
              MO Center= -2.9D-01, -1.2D-01, -2.4D-03, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    48      2.601283  2 O  px                 6      2.415164  1 Al s          
    19     -2.052779  1 Al px                47      2.037496  2 O  s          
    68      1.524161  3 H  s                 53      1.398439  2 O  py         
    49     -1.357444  2 O  py                69     -1.362586  3 H  s          
     5     -1.249995  1 Al s                 23      1.226033  1 Al px         

 Vector   49  Occ=0.000000D+00  E= 7.379835D-01
              MO Center= -2.2D-01, -1.9D-02, -7.6D-04, r^2= 3.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.187967  2 O  s                  6     -3.702719  1 Al s          
    47     -3.481573  2 O  s                 69     -2.397077  3 H  s          
    19      2.352068  1 Al px                53      1.946540  2 O  py         
    23     -1.788113  1 Al px                27     -1.291369  1 Al dxy        
    20     -1.262769  1 Al py                33      1.210770  1 Al dxy        

 Vector   50  Occ=0.000000D+00  E= 8.467268D-01
              MO Center= -1.3D+00,  9.1D-01,  1.0D-02, r^2= 2.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      3.082195  3 H  s                 47     -2.119065  2 O  s          
    75     -2.104839  3 H  py                 6     -1.521340  1 Al s          
    68      1.411204  3 H  s                 74      1.112930  3 H  px         
    52      0.986031  2 O  px                19      0.848690  1 Al px         
    49     -0.824200  2 O  py                53     -0.822518  2 O  py         

 Vector   51  Occ=0.000000D+00  E= 1.036389D+00
              MO Center= -7.5D-01,  1.1D-01, -1.0D-04, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    63      1.341128  2 O  dxz               65      1.130553  2 O  dyz        
    28      0.635412  1 Al dxz               50      0.453177  2 O  pz         
    76     -0.329678  3 H  pz                34      0.236055  1 Al dxz        
    18     -0.214943  1 Al pz                21      0.187757  1 Al pz         
    36     -0.171119  1 Al dyz               15     -0.153633  1 Al pz         

 Vector   52  Occ=0.000000D+00  E= 1.184066D+00
              MO Center= -8.5D-01,  3.0D-01,  2.5D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      2.462024  2 O  s                 47      2.050123  2 O  s          
    16      1.513991  1 Al px                48      1.429316  2 O  px         
    62      1.336764  2 O  dxy               69     -1.192178  3 H  s          
    32     -1.156161  1 Al dxx               74     -0.901237  3 H  px         
    66     -0.811517  2 O  dzz               27      0.736218  1 Al dxy        

 Vector   53  Occ=0.000000D+00  E= 1.211670D+00
              MO Center= -9.4D-01,  1.9D-01,  7.5D-04, r^2= 1.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    65      1.589443  2 O  dyz               63     -1.196901  2 O  dxz        
    76     -0.831425  3 H  pz                28     -0.518381  1 Al dxz        
    50      0.384301  2 O  pz                15      0.155958  1 Al pz         
    34      0.145762  1 Al dxz               18     -0.116880  1 Al pz         
    54      0.112734  2 O  pz                36     -0.078217  1 Al dyz        

 Vector   54  Occ=0.000000D+00  E= 1.300200D+00
              MO Center=  7.6D-01, -1.3D-01, -2.0D-04, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      8.583605  1 Al s                  6      8.263017  1 Al s          
    32     -4.384447  1 Al dxx               35     -4.200260  1 Al dyy        
    37     -4.195402  1 Al dzz                4     -3.143139  1 Al s          
    31     -2.943174  1 Al dzz               29     -2.922978  1 Al dyy        
    26     -2.596245  1 Al dxx               22     -2.269620  1 Al s          

 Vector   55  Occ=0.000000D+00  E= 1.695423D+00
              MO Center= -9.9D-01,  1.5D-01,  3.2D-05, r^2= 1.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      6.865934  3 H  s                 47     -4.184809  2 O  s          
    49     -3.949767  2 O  py                48      2.888019  2 O  px         
    75     -2.455361  3 H  py                74      1.584830  3 H  px         
    62      1.556358  2 O  dxy               64     -1.530175  2 O  dyy        
    69     -1.289795  3 H  s                  6      0.993649  1 Al s          

 Vector   56  Occ=0.000000D+00  E= 1.786850D+00
              MO Center= -6.2D-01,  8.6D-02, -1.2D-04, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      6.924159  2 O  s                 68     -2.578687  3 H  s          
     5     -1.796029  1 Al s                 66     -1.654878  2 O  dzz        
    13      1.560417  1 Al px                49      1.493146  2 O  py         
    51     -1.475960  2 O  s                 62     -1.432633  2 O  dxy        
    43     -1.360551  2 O  s                 75      1.336356  3 H  py         

 Vector   57  Occ=0.000000D+00  E= 2.063311D+00
              MO Center= -1.2D+00,  6.9D-01,  7.3D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      2.155692  3 H  s                 69     -1.622947  3 H  s          
    67     -1.434992  3 H  s                 47      1.418455  2 O  s          
     6      1.354156  1 Al s                 61     -1.159048  2 O  dxx        
    19     -1.010574  1 Al px                70      0.945381  3 H  s          
    23      0.918677  1 Al px                66     -0.761675  2 O  dzz        

 Vector   58  Occ=0.000000D+00  E= 2.552268D+00
              MO Center= -9.6D-01,  5.0D-02, -1.4D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      8.388637  2 O  s                 51     -2.678875  2 O  s          
    64     -2.654671  2 O  dyy               66     -2.389285  2 O  dzz        
    61     -2.363229  2 O  dxx               43     -1.247995  2 O  s          
    69      1.162088  3 H  s                 19     -1.148866  1 Al px         
    16      1.080796  1 Al px                 6      0.966202  1 Al s          

 Vector   59  Occ=0.000000D+00  E= 3.206826D+00
              MO Center= -1.4D+00,  8.8D-01,  9.9D-03, r^2= 5.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    73      1.240119  3 H  pz                76     -0.748367  3 H  pz         
    54      0.270887  2 O  pz                65     -0.202548  2 O  dyz        
    46      0.181082  2 O  pz                63      0.175319  2 O  dxz        
    42     -0.168503  2 O  pz                34      0.154564  1 Al dxz        
    18     -0.088960  1 Al pz                36      0.080177  1 Al dyz        

 Vector   60  Occ=0.000000D+00  E= 3.324427D+00
              MO Center= -1.4D+00,  8.5D-01,  9.4D-03, r^2= 6.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.050015  1 Al s                 71     -1.035461  3 H  px         
    51     -0.873041  2 O  s                  5      0.743924  1 Al s          
    72     -0.709018  3 H  py                52     -0.705128  2 O  px         
    74      0.682199  3 H  px                48     -0.539619  2 O  px         
    75      0.541751  3 H  py                19     -0.486771  1 Al px         

 Vector   61  Occ=0.000000D+00  E= 3.511690D+00
              MO Center= -1.3D+00,  6.5D-01,  6.8D-03, r^2= 9.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.703485  3 H  s                 47     -1.442521  2 O  s          
    72      1.015452  3 H  py                68     -0.882435  3 H  s          
    64      0.821085  2 O  dyy               62     -0.779665  2 O  dxy        
    71     -0.702418  3 H  px                53     -0.677405  2 O  py         
     6     -0.651348  1 Al s                 49      0.636788  2 O  py         

 Vector   62  Occ=0.000000D+00  E= 4.350731D+00
              MO Center= -9.4D-01,  6.6D-02, -1.1D-03, r^2= 5.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      1.552231  2 O  pz                42     -1.263098  2 O  pz         
    50     -1.026628  2 O  pz                54      0.345155  2 O  pz         
    21     -0.211511  1 Al pz                73     -0.206894  3 H  pz         
    76      0.177500  3 H  pz                34     -0.166729  1 Al dxz        
    18      0.124620  1 Al pz                25      0.073971  1 Al pz         

 Vector   63  Occ=0.000000D+00  E= 4.459145D+00
              MO Center= -9.2D-01,  8.1D-02, -8.5D-04, r^2= 6.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      1.978085  2 O  s                 48      1.648392  2 O  px         
    44     -1.460650  2 O  px                16      1.238098  1 Al px         
    40      1.109732  2 O  px                32     -1.042471  1 Al dxx        
    51      0.776093  2 O  s                 45     -0.766175  2 O  py         
    41      0.601231  2 O  py                19     -0.590473  1 Al px         

 Vector   64  Occ=0.000000D+00  E= 5.120146D+00
              MO Center= -9.5D-01,  2.5D-01,  1.6D-03, r^2= 7.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    45      1.591181  2 O  py                68     -1.373274  3 H  s          
    41     -1.019748  2 O  py                62     -1.019725  2 O  dxy        
    44     -0.901934  2 O  px                 5      0.874384  1 Al s          
    64      0.803873  2 O  dyy               72      0.790688  3 H  py         
    47      0.643774  2 O  s                  3     -0.623675  1 Al s          

 Vector   65  Occ=0.000000D+00  E= 5.590848D+00
              MO Center=  6.4D-01, -1.0D-01, -1.0D-04, r^2= 9.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      4.710703  1 Al s                  6      3.199184  1 Al s          
     3     -2.551997  1 Al s                 26     -2.089654  1 Al dxx        
    29     -1.996127  1 Al dyy               31     -1.999260  1 Al dzz        
    35     -1.758122  1 Al dyy               37     -1.760827  1 Al dzz        
    32     -1.713402  1 Al dxx                4      1.453692  1 Al s          

 Vector   66  Occ=0.000000D+00  E= 6.103208D+00
              MO Center= -9.2D-01,  6.3D-02, -1.1D-03, r^2= 3.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    57      1.487470  2 O  dxz               59      1.276517  2 O  dyz        
    63     -0.752129  2 O  dxz               65     -0.651493  2 O  dyz        
    34     -0.170947  1 Al dxz               50     -0.138879  2 O  pz         
    18      0.121837  1 Al pz                76      0.102494  3 H  pz         
    21     -0.092676  1 Al pz                25      0.077016  1 Al pz         

 Vector   67  Occ=0.000000D+00  E= 6.158317D+00
              MO Center= -9.1D-01,  7.0D-02, -9.9D-04, r^2= 3.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    56      1.303277  2 O  dxy               51     -0.853264  2 O  s          
    60     -0.819839  2 O  dzz               62     -0.714726  2 O  dxy        
    47     -0.624409  2 O  s                 58      0.604184  2 O  dyy        
     6      0.552480  1 Al s                 66      0.507011  2 O  dzz        
     5      0.496325  1 Al s                 16     -0.405179  1 Al px         

 Vector   68  Occ=0.000000D+00  E= 6.202197D+00
              MO Center= -9.2D-01,  5.6D-02, -1.2D-03, r^2= 3.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    59      1.505850  2 O  dyz               57     -1.290559  2 O  dxz        
    65     -0.880778  2 O  dyz               63      0.751376  2 O  dxz        
    76      0.218585  3 H  pz                28      0.101176  1 Al dxz        
    34      0.078912  1 Al dxz               21      0.077359  1 Al pz         
    50     -0.075946  2 O  pz                25     -0.059927  1 Al pz         

 Vector   69  Occ=0.000000D+00  E= 6.538655D+00
              MO Center= -9.1D-01,  5.4D-02, -1.2D-03, r^2= 4.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      2.204019  2 O  s                 55     -1.091691  2 O  dxx        
     5     -0.823930  1 Al s                 56      0.788590  2 O  dxy        
    48      0.781714  2 O  px                66     -0.780511  2 O  dzz        
    64     -0.674431  2 O  dyy               13      0.653312  1 Al px         
    60      0.638820  2 O  dzz               61      0.607304  2 O  dxx        

 Vector   70  Occ=0.000000D+00  E= 6.662260D+00
              MO Center= -9.3D-01,  7.4D-02, -9.7D-04, r^2= 4.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68     -2.182922  3 H  s                 47      2.013216  2 O  s          
    49      1.456623  2 O  py                56      1.308978  2 O  dxy        
    62     -1.149609  2 O  dxy               48     -1.072149  2 O  px         
    75      0.984487  3 H  py                58     -0.931531  2 O  dyy        
    64      0.742595  2 O  dyy               74     -0.548797  3 H  px         

 Vector   71  Occ=0.000000D+00  E= 7.124216D+00
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.285604  1 Al pz                21     -1.194722  1 Al pz         
     9     -1.151693  1 Al pz                15     -0.945966  1 Al pz         
    18      0.834613  1 Al pz                25      0.836040  1 Al pz         
    63      0.154769  2 O  dxz               57     -0.131593  2 O  dxz        
    65     -0.036724  2 O  dyz               59      0.031759  2 O  dyz        

 Vector   72  Occ=0.000000D+00  E= 7.135922D+00
              MO Center=  7.1D-01, -1.2D-01, -2.4D-04, r^2= 4.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.269336  1 Al py                20     -1.165024  1 Al py         
     8     -1.134813  1 Al py                14     -0.946821  1 Al py         
    17      0.838836  1 Al py                24      0.816718  1 Al py         
    62      0.253195  2 O  dxy               16      0.217912  1 Al px         
    56     -0.209992  2 O  dxy               10      0.200041  1 Al px         

 Vector   73  Occ=0.000000D+00  E= 7.357274D+00
              MO Center=  7.2D-01, -1.2D-01, -2.2D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13     -1.354280  1 Al px                10      1.329618  1 Al px         
     7     -1.140552  1 Al px                19     -1.019231  1 Al px         
    16      0.954354  1 Al px                23      0.738517  1 Al px         
     5      0.678620  1 Al s                 47     -0.585773  2 O  s          
    48     -0.403276  2 O  px                51      0.348081  2 O  s          

 Vector   74  Occ=0.000000D+00  E= 1.691683D+01
              MO Center= -9.3D-01,  5.2D-02, -1.3D-03, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      7.884492  2 O  s                 47      5.432720  2 O  s          
    55     -3.300851  2 O  dxx               60     -3.311274  2 O  dzz        
    58     -3.291169  2 O  dyy               61     -2.592488  2 O  dxx        
    64     -2.595018  2 O  dyy               66     -2.571657  2 O  dzz        
    39     -1.982365  2 O  s                 51     -1.593341  2 O  s          

 Vector   75  Occ=0.000000D+00  E= 6.556180D+01
              MO Center= -9.3D-01,  5.2D-02, -1.3D-03, r^2= 4.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      5.398958  2 O  s                 47      5.299843  2 O  s          
    39     -4.294301  2 O  s                 38      2.702235  2 O  s          
    64     -2.315120  2 O  dyy               55     -2.301978  2 O  dxx        
    60     -2.308663  2 O  dzz               58     -2.294021  2 O  dyy        
    61     -2.299560  2 O  dxx               66     -2.272481  2 O  dzz        

 Vector   76  Occ=0.000000D+00  E= 1.213656D+02
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.6D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      1.879356  1 Al s                  1     -1.562662  1 Al s          
     3     -1.398210  1 Al s                  5      0.927740  1 Al s          
     4      0.673412  1 Al s                  6      0.615703  1 Al s          
    26     -0.445256  1 Al dxx               29     -0.428260  1 Al dyy        
    31     -0.428353  1 Al dzz               32     -0.356418  1 Al dxx        


 center of mass
 --------------
 x =   0.14192475 y =  -0.06344208 z =  -0.00061697

 moments of inertia (a.u.)
 ------------------
           4.644942160016          16.180944297741           0.003395763637
          16.180944297741         105.654263693521          -0.032330490132
           0.003395763637          -0.032330490132         110.298271435605

     Multipole analysis of the density
     ---------------------------------

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0      2.000000    -10.000000    -10.000000     22.000000

     1   1 0 0      2.541296      0.710433      0.710433      1.120430
     1   0 1 0     -0.005153      0.200607      0.200607     -0.406366
     1   0 0 1      0.005558      0.004521      0.004521     -0.003483

     2   2 0 0      1.067638    -27.416113    -27.416113     55.899865
     2   1 1 0     -3.511487      3.475509      3.475509    -10.462505
     2   1 0 1     -0.032136     -0.001210     -0.001210     -0.029717
     2   0 2 0     -5.374054     -4.646712     -4.646712      3.919369
     2   0 1 1      0.026307     -0.004026     -0.004026      0.034359
     2   0 0 2     -7.695382     -3.847910     -3.847910      0.000439


            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    20
           Alpha electrons :    10
            Beta electrons :    10
          Charge           :     2
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          This is a Direct SCF calculation.
          AO basis - number of functions:    76
                     number of shells:    32
          Convergence on energy requested:  1.00D-06
          Convergence on density requested:  1.00D-05
          Convergence on gradient requested:  5.00D-04

              XC Information
              --------------
          PerdewBurkeErnzerhof Exchange Functional  1.000          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          Al                  1.25       88          12.0       590
          O                   0.60       49          10.0       434
          H                   0.35       45          13.0       434
          Grid pruning is: on 
          Number of quadrature shells:   182
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        *** iters           *** iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho:  1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul:  1.00D-08



                            NWChem DFT Gradient Module
                            --------------------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  charge          =   2.00
  wavefunction    = closed shell



                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367538  -0.235741  -0.000430    0.000015  -0.000016  -0.000000
   2 O      -1.748281   0.112343  -0.002226   -0.000012   0.000051   0.000001
   3 H      -2.671309   1.759528   0.019915   -0.000004  -0.000035  -0.000001

                 ----------------------------------------
                 |  Time  |  1-e(secs)   |  2-e(secs)   |
                 ----------------------------------------
                 |  CPU   |       0.00   |       1.64   |
                 ----------------------------------------
                 |  WALL  |       0.00   |       1.98   |
                 ----------------------------------------
  no constraints, skipping    0.0000000000000000     

  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
  ---- ---------------- -------- -------- -------- -------- -------- --------
@    4    -317.14570068 -6.4D-08  0.00003  0.00002  0.00016  0.00030     44.1
                                     ok       ok       ok       ok  



                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value     Gradient
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       1.65908    0.00002
    2 Stretch                  2     3                       0.99925   -0.00003
    3 Bend                     1     2     3               125.63588    0.00002


      ----------------------
      Optimization converged
      ----------------------


  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
  ---- ---------------- -------- -------- -------- -------- -------- --------
@    4    -317.14570068 -6.4D-08  0.00003  0.00002  0.00016  0.00030     44.1
                                     ok       ok       ok       ok  



                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value     Gradient
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       1.65908    0.00002
    2 Stretch                  2     3                       0.99925   -0.00003
    3 Bend                     1     2     3               125.63588    0.00002



                         Geometry "geometry" -> "geometry"
                         ---------------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 Al                  13.0000     0.72366983    -0.12474893    -0.00022764
    2 O                    8.0000    -0.92515074     0.05944924    -0.00117784
    3 H                    1.0000    -1.41359590     0.93110242     0.01053866

      Atomic Mass 
      ----------- 

      Al                26.981540
      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)      40.2940784873

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     1.1204297186    -0.4063661753    -0.0034833653


                Final and change from initial internal coordinates
                --------------------------------------------------



                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value       Change
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       1.65908   -0.17431
    2 Stretch                  2     3                       0.99925    0.00577
    3 Bend                     1     2     3               125.63588   20.98392

 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |  angstroms
 ------------------------------------------------------------------------------
    2 O                |   1 Al               |     3.13520  |     1.65908
    3 H                |   2 O                |     1.88830  |     0.99925
 ------------------------------------------------------------------------------
                         number of included internuclear distances:          2
 ==============================================================================



 ==============================================================================
                                 internuclear angles
 ------------------------------------------------------------------------------
        center 1       |       center 2       |       center 3       |  degrees
 ------------------------------------------------------------------------------
    1 Al               |   2 O                |   3 H                |   125.64
 ------------------------------------------------------------------------------
                            number of included internuclear angles:          1
 ==============================================================================




 Task  times  cpu:       41.3s     wall:       44.0s


                                NWChem Input Module
                                -------------------




                   NWChem Nuclear Hessian and Frequency Analysis
                   ---------------------------------------------



                         NWChem Finite-difference Hessian
                         --------------------------------



                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 Al                     6-311++G(2d,2p)             15       37   7s6p2d
 H                      6-311++G(2d,2p)              6       10   4s2p
 O                      6-311++G(2d,2p)             11       29   5s4p2d


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    20
           Alpha electrons :    10
            Beta electrons :    10
          Charge           :     2
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          This is a Direct SCF calculation.
          AO basis - number of functions:    76
                     number of shells:    32
          Convergence on energy requested:  1.00D-06
          Convergence on density requested:  1.00D-05
          Convergence on gradient requested:  5.00D-04

              XC Information
              --------------
          PerdewBurkeErnzerhof Exchange Functional  1.000          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          Al                  1.25       88          12.0       590
          O                   0.60       49          10.0       434
          H                   0.35       45          13.0       434
          Grid pruning is: on 
          Number of quadrature shells:   182
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        *** iters           *** iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho:  1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul:  1.00D-08


 Loading old vectors from job with title :

swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky

   Time after variat. SCF:     44.1
   Time prior to 1st pass:     44.1

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       62.26            62255786
          Stack Space remaining (MW):       62.26            62258668

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1   -317.1457006801 -3.57D+02  4.00D-06  5.81D-09    44.4
 d= 0,ls=0.0,diis     2   -317.1457006602  1.99D-08  3.43D-06  1.68D-07    44.7


         Total DFT energy =     -317.145700660208
      One electron energy =     -508.018960486058
           Coulomb energy =      177.421466982249
    Exchange-Corr. energy =      -26.842285643717
 Nuclear repulsion energy =       40.294078487318

 Numeric. integr. density =       19.999999225818

     Total iterative time =      0.6s



                       DFT Final Molecular Orbital Analysis
                       ------------------------------------

 Vector    1  Occ=2.000000D+00  E=-5.610452D+01
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 5.5D-03
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      0.644162  1 Al s                  1      0.419332  1 Al s          

 Vector    2  Occ=2.000000D+00  E=-1.931051D+01
              MO Center= -9.3D-01,  6.0D-02, -1.2D-03, r^2= 1.5D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    38      0.553220  2 O  s                 39      0.462208  2 O  s          
    47      0.033314  2 O  s          

 Vector    3  Occ=2.000000D+00  E=-4.647856D+00
              MO Center=  7.3D-01, -1.3D-01, -2.6D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.555611  1 Al s                  4      0.557822  1 Al s          
     2     -0.294432  1 Al s                  1     -0.114842  1 Al s          

 Vector    4  Occ=2.000000D+00  E=-3.251393D+00
              MO Center=  7.2D-01, -1.2D-01, -2.1D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      0.661696  1 Al py                 8      0.426541  1 Al py         
    10      0.127103  1 Al px                 7      0.081876  1 Al px         
    14      0.048559  1 Al py         

 Vector    5  Occ=2.000000D+00  E=-3.250091D+00
              MO Center=  7.2D-01, -1.3D-01, -2.3D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      0.673757  1 Al pz                 9      0.434428  1 Al pz         
    15      0.049251  1 Al pz         

 Vector    6  Occ=2.000000D+00  E=-3.246954D+00
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      0.660570  1 Al px                 7      0.426517  1 Al px         
    11     -0.126748  1 Al py                 8     -0.081867  1 Al py         
    13      0.049285  1 Al px         

 Vector    7  Occ=2.000000D+00  E=-1.427803D+00
              MO Center= -8.7D-01,  1.9D-01,  8.3D-04, r^2= 5.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      0.565263  2 O  s                 47      0.373934  2 O  s          
    39     -0.186282  2 O  s                 38     -0.122451  2 O  s          
    67      0.089580  3 H  s                 45      0.060242  2 O  py         
     5      0.056804  1 Al s                 68      0.056215  3 H  s          
     4     -0.052219  1 Al s                 13     -0.052379  1 Al px         

 Vector    8  Occ=2.000000D+00  E=-9.905019D-01
              MO Center= -7.9D-01,  1.4D-01,  2.4D-04, r^2= 9.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    44      0.286152  2 O  px                 5      0.267718  1 Al s          
    45     -0.230996  2 O  py                48      0.205565  2 O  px         
    40      0.192774  2 O  px                68     -0.175390  3 H  s          
    41     -0.159043  2 O  py                67     -0.155741  3 H  s          
    49     -0.152511  2 O  py                 4     -0.136692  1 Al s          

 Vector    9  Occ=2.000000D+00  E=-8.461627D-01
              MO Center= -6.2D-01,  7.0D-02, -3.5D-04, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.353178  1 Al s                 45      0.305527  2 O  py         
    49      0.270130  2 O  py                44      0.217862  2 O  px         
    41      0.210671  2 O  py                43     -0.186565  2 O  s          
    48      0.174147  2 O  px                 4     -0.150808  1 Al s          
    40      0.146311  2 O  px                47     -0.120919  2 O  s          

 Vector   10  Occ=2.000000D+00  E=-8.092220D-01
              MO Center= -7.9D-01,  6.6D-02, -7.9D-04, r^2= 8.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      0.428361  2 O  pz                50      0.378722  2 O  pz         
    42      0.291192  2 O  pz                15      0.125993  1 Al pz         
    18      0.098172  1 Al pz                34     -0.083972  1 Al dxz        
    28     -0.067625  1 Al dxz               12     -0.058183  1 Al pz         
    63      0.049084  2 O  dxz                9     -0.037901  1 Al pz         

 Vector   11  Occ=0.000000D+00  E=-7.698355D-01
              MO Center=  8.1D-01, -2.0D-01, -1.2D-03, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.719694  1 Al s                 13      0.255801  1 Al px         
     4     -0.242772  1 Al s                 44     -0.213664  2 O  px         
     6      0.195898  1 Al s                 48     -0.185590  2 O  px         
     3     -0.165861  1 Al s                 40     -0.143233  2 O  px         
    16      0.122533  1 Al px                10     -0.109370  1 Al px         

 Vector   12  Occ=0.000000D+00  E=-5.761253D-01
              MO Center=  8.0D-01, -9.5D-02,  3.8D-04, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      0.621492  1 Al py                14      0.452124  1 Al py         
    11     -0.184400  1 Al py                33      0.128426  1 Al dxy        
     8     -0.121785  1 Al py                45     -0.102368  2 O  py         
    68     -0.084723  3 H  s                 49     -0.084098  2 O  py         
    41     -0.068803  2 O  py                13      0.067459  1 Al px         

 Vector   13  Occ=0.000000D+00  E=-5.682373D-01
              MO Center=  8.1D-01, -1.3D-01, -6.3D-05, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.626131  1 Al pz                15      0.448070  1 Al pz         
    12     -0.182356  1 Al pz                34      0.162636  1 Al dxz        
    46     -0.154342  2 O  pz                50     -0.151314  2 O  pz         
     9     -0.120508  1 Al pz                42     -0.103953  2 O  pz         
    28      0.076946  1 Al dxz               21      0.057467  1 Al pz         

 Vector   14  Occ=0.000000D+00  E=-4.757422D-01
              MO Center=  6.2D-01, -7.4D-03,  1.3D-03, r^2= 3.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      0.672871  1 Al px                 6     -0.445964  1 Al s          
    51      0.397740  2 O  s                 47      0.346540  2 O  s          
    19      0.339481  1 Al px                13      0.288379  1 Al px         
    32      0.257384  1 Al dxx                5     -0.238901  1 Al s          
    43      0.229702  2 O  s                 69     -0.219030  3 H  s          

 Vector   15  Occ=0.000000D+00  E=-3.593658D-01
              MO Center= -9.3D-01,  9.7D-01,  1.2D-02, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.151894  3 H  s                 47     -0.570234  2 O  s          
    68      0.422233  3 H  s                  6     -0.335451  1 Al s          
    19      0.336434  1 Al px                52      0.313918  2 O  px         
     5     -0.304338  1 Al s                 70      0.304976  3 H  s          
    16      0.274629  1 Al px                49     -0.263779  2 O  py         

 Vector   16  Occ=0.000000D+00  E=-3.032756D-01
              MO Center=  1.2D+00, -2.3D-01, -7.6D-04, r^2= 6.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22     -1.066722  1 Al s                  5      1.001662  1 Al s          
    51     -0.771790  2 O  s                 69      0.714829  3 H  s          
    53     -0.364240  2 O  py                35      0.332113  1 Al dyy        
    37     -0.307402  1 Al dzz               19     -0.176446  1 Al px         
    33      0.174429  1 Al dxy                4     -0.169558  1 Al s          

 Vector   17  Occ=0.000000D+00  E=-2.955250D-01
              MO Center=  7.0D-01, -9.0D-02,  2.3D-04, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    36      1.547318  1 Al dyz               30      0.313513  1 Al dyz        
    34      0.081508  1 Al dxz               50     -0.056908  2 O  pz         
    54      0.047796  2 O  pz                76      0.046903  3 H  pz         
    65      0.033721  2 O  dyz               25      0.031237  1 Al pz         
    15     -0.026249  1 Al pz         

 Vector   18  Occ=0.000000D+00  E=-2.941261D-01
              MO Center=  7.0D-01, -1.8D-01, -1.1D-03, r^2= 4.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      0.772873  2 O  s                 35     -0.680404  1 Al dyy        
    37      0.646061  1 Al dzz                5      0.466939  1 Al s          
    22     -0.440528  1 Al s                  6     -0.427921  1 Al s          
    69     -0.399701  3 H  s                 53      0.381104  2 O  py         
    47     -0.207103  2 O  s                 23     -0.187212  1 Al px         

 Vector   19  Occ=0.000000D+00  E=-2.703847D-01
              MO Center=  5.5D-01,  6.6D-02,  2.2D-03, r^2= 4.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    33      1.299626  1 Al dxy               51     -1.017321  2 O  s          
    69      0.905125  3 H  s                 53     -0.855253  2 O  py         
    22      0.597602  1 Al s                 20      0.575424  1 Al py         
    70     -0.512670  3 H  s                 49      0.431556  2 O  py         
    23     -0.378815  1 Al px                19      0.362597  1 Al px         

 Vector   20  Occ=0.000000D+00  E=-2.536643D-01
              MO Center=  7.6D-02, -7.0D-02, -8.7D-04, r^2= 4.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      1.247188  1 Al dxz               54     -0.623415  2 O  pz         
    25     -0.617692  1 Al pz                21      0.519032  1 Al pz         
    50      0.447069  2 O  pz                28      0.245953  1 Al dxz        
    46      0.185165  2 O  pz                42      0.142379  2 O  pz         
    15      0.056428  1 Al pz         

 Vector   21  Occ=0.000000D+00  E=-2.443231D-01
              MO Center=  7.8D-01, -1.3D-01, -2.2D-04, r^2= 9.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      0.679006  1 Al dxz               21      0.535913  1 Al pz         
    25      0.536782  1 Al pz                18     -0.418885  1 Al pz         
    15     -0.372978  1 Al pz                50      0.139167  2 O  pz         
    36     -0.118592  1 Al dyz               28      0.114932  1 Al dxz        
    12      0.107386  1 Al pz                 9      0.069454  1 Al pz         

 Vector   22  Occ=0.000000D+00  E=-2.427306D-01
              MO Center=  5.6D-02, -3.4D-01, -4.9D-03, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    24      0.690127  1 Al py                51     -0.586686  2 O  s          
    23      0.564170  1 Al px                 6      0.492498  1 Al s          
    19     -0.429386  1 Al px                47      0.357252  2 O  s          
    14     -0.319306  1 Al py                17     -0.294942  1 Al py         
    20      0.273533  1 Al py                70     -0.265081  3 H  s          

 Vector   23  Occ=0.000000D+00  E=-2.129591D-01
              MO Center=  7.2D-01, -2.0D-01, -1.3D-03, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    23      1.663940  1 Al px                22     -1.365061  1 Al s          
     6      1.163184  1 Al s                 51     -0.801296  2 O  s          
    24     -0.733606  1 Al py                70      0.699417  3 H  s          
    69      0.616264  3 H  s                 16     -0.424072  1 Al px         
    19     -0.384007  1 Al px                68      0.269476  3 H  s          

 Vector   24  Occ=0.000000D+00  E=-1.723719D-01
              MO Center= -1.1D+00,  1.1D-01, -8.3D-04, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    70      1.531013  3 H  s                 69     -1.153708  3 H  s          
    19      1.137810  1 Al px                52     -1.044861  2 O  px         
    22     -0.964664  1 Al s                 51      0.962577  2 O  s          
     5      0.762824  1 Al s                 16     -0.631164  1 Al px         
     6     -0.587245  1 Al s                 35      0.318521  1 Al dyy        

 Vector   25  Occ=0.000000D+00  E=-1.406749D-01
              MO Center= -4.3D-01,  5.5D-02, -1.5D-04, r^2= 7.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    54      1.588123  2 O  pz                34      1.251021  1 Al dxz        
    21     -0.971241  1 Al pz                18     -0.283382  1 Al pz         
    28      0.239465  1 Al dxz               36     -0.167064  1 Al dyz        
    50     -0.140407  2 O  pz                15      0.097502  1 Al pz         
    76      0.096031  3 H  pz                46     -0.068128  2 O  pz         

 Vector   26  Occ=0.000000D+00  E=-1.312905D-01
              MO Center= -9.0D-01,  4.9D-01,  5.2D-03, r^2= 9.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.173472  2 O  s                 47     -2.240254  2 O  s          
    19      1.661799  1 Al px                70     -1.286062  3 H  s          
    20      1.191937  1 Al py                23     -0.971278  1 Al px         
    24     -0.670469  1 Al py                33     -0.597310  1 Al dxy        
    52      0.558237  2 O  px                 6     -0.533320  1 Al s          

 Vector   27  Occ=0.000000D+00  E=-1.159632D-01
              MO Center=  1.7D+00, -1.2D-01,  1.9D-03, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.200994  1 Al s                 23     -3.952131  1 Al px         
    19      3.483173  1 Al px                51     -2.558851  2 O  s          
    52     -1.799821  2 O  px                70     -1.609253  3 H  s          
    16     -1.028766  1 Al px                22     -0.926421  1 Al s          
     5     -0.854385  1 Al s                 69      0.598070  3 H  s          

 Vector   28  Occ=0.000000D+00  E=-1.111964D-01
              MO Center= -2.4D-01,  3.5D-02, -2.5D-05, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22      3.924502  1 Al s                 51     -3.015789  2 O  s          
     6     -2.771116  1 Al s                 19     -2.322731  1 Al px         
    70     -2.252439  3 H  s                 20      2.029355  1 Al py         
    52     -1.893906  2 O  px                 5      1.620435  1 Al s          
    24     -1.267042  1 Al py                23      0.922945  1 Al px         

 Vector   29  Occ=0.000000D+00  E=-1.014873D-01
              MO Center=  7.0D-01, -1.3D-01, -2.5D-04, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.990548  1 Al pz                25     -6.251144  1 Al pz         
    18     -0.768069  1 Al pz                15     -0.321669  1 Al pz         
    54     -0.196230  2 O  pz                34     -0.193875  1 Al dxz        
    20     -0.102581  1 Al py                24      0.091725  1 Al py         
    12      0.090095  1 Al pz                 9      0.060862  1 Al pz         

 Vector   30  Occ=0.000000D+00  E=-9.863756D-02
              MO Center=  7.2D-01, -1.4D-01, -4.0D-04, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      6.497818  1 Al py                24     -6.190104  1 Al py         
    70      1.589021  3 H  s                 19      1.313453  1 Al px         
    22     -1.229261  1 Al s                 51      1.044724  2 O  s          
    17     -0.842755  1 Al py                52      0.719415  2 O  px         
    69     -0.650656  3 H  s                 23     -0.569780  1 Al px         

 Vector   31  Occ=0.000000D+00  E=-7.022301D-02
              MO Center=  4.0D-01, -3.1D-01, -3.6D-03, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      9.367842  1 Al s                 19     -8.783690  1 Al px         
    23      7.738072  1 Al px                22     -4.102948  1 Al s          
    51     -3.532037  2 O  s                 52     -2.375159  2 O  px         
    24     -1.743883  1 Al py                70      1.732315  3 H  s          
    20      1.650724  1 Al py                 5     -1.621583  1 Al s          

 Vector   32  Occ=0.000000D+00  E=-5.123140D-02
              MO Center= -7.8D-01, -7.5D-02, -2.8D-03, r^2= 7.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      6.758970  2 O  s                 69     -6.213337  3 H  s          
    53      4.575645  2 O  py                20     -2.621017  1 Al py         
     6     -2.137689  1 Al s                 24      2.015040  1 Al py         
    23     -1.935988  1 Al px                22      1.757498  1 Al s          
    19      1.630014  1 Al px                70     -1.530852  3 H  s          

 Vector   33  Occ=0.000000D+00  E= 8.147164D-02
              MO Center=  5.4D-03,  1.3D-02,  2.0D-04, r^2= 5.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     11.181668  2 O  s                  6     -9.384161  1 Al s          
    16      5.057681  1 Al px                19      3.632847  1 Al px         
    52      3.102557  2 O  px                32     -2.615719  1 Al dxx        
    69     -2.299229  3 H  s                 23     -2.173972  1 Al px         
    47      1.874125  2 O  s                 48      1.502135  2 O  px         

 Vector   34  Occ=0.000000D+00  E= 1.250049D-01
              MO Center= -1.4D+00,  1.0D+00,  1.2D-02, r^2= 6.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.210785  1 Al s                 69     -5.015128  3 H  s          
    19     -3.144693  1 Al px                23      2.858011  1 Al px         
    51     -2.406136  2 O  s                 70      2.337023  3 H  s          
    52     -2.320544  2 O  px                16     -2.246871  1 Al px         
    22     -2.156584  1 Al s                 68      1.873536  3 H  s          

 Vector   35  Occ=0.000000D+00  E= 2.373534D-01
              MO Center= -4.4D-02,  1.4D-01,  1.9D-03, r^2= 7.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      5.274591  1 Al px                51      4.820467  2 O  s          
    19     -3.591141  1 Al px                20      3.300220  1 Al py         
    23      3.072702  1 Al px                52      2.879567  2 O  px         
    24     -2.673266  1 Al py                32     -2.221579  1 Al dxx        
    47      2.046506  2 O  s                 17     -1.774610  1 Al py         

 Vector   36  Occ=0.000000D+00  E= 2.614177D-01
              MO Center=  1.5D+00,  3.9D-01,  9.1D-03, r^2= 7.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6     10.120883  1 Al s                 22     -3.446556  1 Al s          
    32     -3.069722  1 Al dxx               37     -2.908680  1 Al dzz        
    35     -2.883772  1 Al dyy               19      2.387011  1 Al px         
    20      1.979435  1 Al py                24     -1.582143  1 Al py         
    16     -1.520483  1 Al px                23     -1.396036  1 Al px         

 Vector   37  Occ=0.000000D+00  E= 2.626821D-01
              MO Center=  7.5D-01, -1.3D-01, -6.0D-04, r^2= 7.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.302649  1 Al pz                25     -4.526997  1 Al pz         
    18     -3.357583  1 Al pz                15      1.866622  1 Al pz         
    12     -0.260839  1 Al pz                50      0.173498  2 O  pz         
     9     -0.148853  1 Al pz                20     -0.091226  1 Al py         
    34      0.090007  1 Al dxz               24      0.065556  1 Al py         

 Vector   38  Occ=0.000000D+00  E= 2.629167D-01
              MO Center=  3.6D-01, -9.1D-01, -1.2D-02, r^2= 6.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      4.966240  1 Al py                 6     -4.040017  1 Al s          
    24     -3.470877  1 Al py                17     -2.675648  1 Al py         
    32      2.288701  1 Al dxx               16     -2.247327  1 Al px         
    19      1.683070  1 Al px                35      1.651932  1 Al dyy        
    37      1.623987  1 Al dzz               22      1.598226  1 Al s          

 Vector   39  Occ=0.000000D+00  E= 2.726105D-01
              MO Center= -1.3D+00,  6.8D-01,  7.2D-03, r^2= 1.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    76      1.166244  3 H  pz                54     -0.707631  2 O  pz         
    34     -0.551968  1 Al dxz               50     -0.307973  2 O  pz         
    21      0.284770  1 Al pz                18      0.195792  1 Al pz         
    30     -0.189353  1 Al dyz               65      0.189739  2 O  dyz        
    46     -0.133677  2 O  pz                15      0.090895  1 Al pz         

 Vector   40  Occ=0.000000D+00  E= 3.639845D-01
              MO Center= -8.3D-01,  3.8D-01,  3.7D-03, r^2= 4.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      4.011726  1 Al s                 19     -2.604944  1 Al px         
    52     -1.885402  2 O  px                23      1.655065  1 Al px         
    49     -1.533069  2 O  py                51     -1.498351  2 O  s          
    68      1.355915  3 H  s                 47     -1.340044  2 O  s          
    74      1.189435  3 H  px                20      1.006265  1 Al py         

 Vector   41  Occ=0.000000D+00  E= 4.354104D-01
              MO Center= -3.4D-01,  3.0D-01,  3.7D-03, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      4.890156  2 O  s                  6      4.075662  1 Al s          
    49      2.837648  2 O  py                19     -2.649533  1 Al px         
    51     -2.597773  2 O  s                 68     -2.435128  3 H  s          
    23      2.162703  1 Al px                22     -1.446758  1 Al s          
    33      1.416893  1 Al dxy               75      1.352569  3 H  py         

 Vector   42  Occ=0.000000D+00  E= 5.111658D-01
              MO Center= -2.9D-01, -6.3D-02, -1.6D-03, r^2= 2.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    50      1.756904  2 O  pz                34      1.293760  1 Al dxz        
    28     -0.830104  1 Al dxz               46     -0.700509  2 O  pz         
    54     -0.512255  2 O  pz                18     -0.345100  1 Al pz         
    30      0.254708  1 Al dyz               42     -0.229512  2 O  pz         
    76     -0.228377  3 H  pz                21      0.209454  1 Al pz         

 Vector   43  Occ=0.000000D+00  E= 5.278766D-01
              MO Center= -9.8D-01, -2.9D-01, -6.5D-03, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      7.920748  2 O  s                 51     -3.896087  2 O  s          
    43     -2.576169  2 O  s                 64     -1.204466  2 O  dyy        
    66     -1.172777  2 O  dzz               61     -1.146997  2 O  dxx        
    19     -1.112011  1 Al px                16      1.025441  1 Al px         
    69      0.963050  3 H  s                 32     -0.948966  1 Al dxx        

 Vector   44  Occ=0.000000D+00  E= 6.105350D-01
              MO Center=  7.1D-01, -1.2D-01, -2.0D-04, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    30      1.845347  1 Al dyz               36     -1.123878  1 Al dyz        
    28      0.477941  1 Al dxz               34     -0.468280  1 Al dxz        
    54     -0.153775  2 O  pz                76      0.121486  3 H  pz         
    63     -0.116869  2 O  dxz               21      0.099531  1 Al pz         
    65      0.077200  2 O  dyz               50     -0.065635  2 O  pz         

 Vector   45  Occ=0.000000D+00  E= 6.165012D-01
              MO Center=  6.4D-01, -1.4D-01, -6.5D-04, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51     -1.225152  2 O  s                 47      1.163153  2 O  s          
    29      0.968608  1 Al dyy               31     -0.894997  1 Al dzz        
    69      0.629216  3 H  s                 37      0.621648  1 Al dzz        
     6      0.585992  1 Al s                 35     -0.550063  1 Al dyy        
    48      0.528534  2 O  px                19     -0.512933  1 Al px         

 Vector   46  Occ=0.000000D+00  E= 6.541176D-01
              MO Center= -1.1D-02, -6.8D-02, -1.0D-03, r^2= 2.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    28      1.513957  1 Al dxz               34     -1.175340  1 Al dxz        
    50      0.936431  2 O  pz                54     -0.925086  2 O  pz         
    21      0.646734  1 Al pz                63     -0.525192  2 O  dxz        
    30     -0.433503  1 Al dyz               46     -0.406982  2 O  pz         
    36      0.337779  1 Al dyz               25     -0.249591  1 Al pz         

 Vector   47  Occ=0.000000D+00  E= 6.786775D-01
              MO Center=  9.8D-02, -1.3D-01, -1.7D-03, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.347248  1 Al s                 51     -5.012816  2 O  s          
    16     -3.231382  1 Al px                48     -2.714686  2 O  px         
     5      2.554249  1 Al s                 47     -2.027974  2 O  s          
    19     -1.668347  1 Al px                32      1.663326  1 Al dxx        
    35     -1.292939  1 Al dyy               37     -1.207164  1 Al dzz        

 Vector   48  Occ=0.000000D+00  E= 7.066606D-01
              MO Center= -2.9D-01, -1.2D-01, -2.4D-03, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    48      2.601309  2 O  px                 6      2.415046  1 Al s          
    19     -2.052727  1 Al px                47      2.037486  2 O  s          
    68      1.524178  3 H  s                 53      1.398455  2 O  py         
    49     -1.357464  2 O  py                69     -1.362599  3 H  s          
     5     -1.250022  1 Al s                 23      1.225995  1 Al px         

 Vector   49  Occ=0.000000D+00  E= 7.379850D-01
              MO Center= -2.2D-01, -1.9D-02, -7.6D-04, r^2= 3.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.187940  2 O  s                  6     -3.702716  1 Al s          
    47     -3.481610  2 O  s                 69     -2.397059  3 H  s          
    19      2.352081  1 Al px                53      1.946524  2 O  py         
    23     -1.788120  1 Al px                27     -1.291357  1 Al dxy        
    20     -1.262758  1 Al py                33      1.210755  1 Al dxy        

 Vector   50  Occ=0.000000D+00  E= 8.467281D-01
              MO Center= -1.3D+00,  9.1D-01,  1.0D-02, r^2= 2.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      3.082194  3 H  s                 47     -2.119083  2 O  s          
    75     -2.104837  3 H  py                 6     -1.521337  1 Al s          
    68      1.411204  3 H  s                 74      1.112933  3 H  px         
    52      0.986030  2 O  px                19      0.848693  1 Al px         
    49     -0.824198  2 O  py                53     -0.822519  2 O  py         

 Vector   51  Occ=0.000000D+00  E= 1.036392D+00
              MO Center= -7.5D-01,  1.1D-01, -1.0D-04, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    63      1.341129  2 O  dxz               65      1.130552  2 O  dyz        
    28      0.635409  1 Al dxz               50      0.453176  2 O  pz         
    76     -0.329677  3 H  pz                34      0.236057  1 Al dxz        
    18     -0.214943  1 Al pz                21      0.187755  1 Al pz         
    36     -0.171119  1 Al dyz               15     -0.153633  1 Al pz         

 Vector   52  Occ=0.000000D+00  E= 1.184069D+00
              MO Center= -8.5D-01,  3.0D-01,  2.5D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      2.462023  2 O  s                 47      2.050120  2 O  s          
    16      1.513990  1 Al px                48      1.429316  2 O  px         
    62      1.336765  2 O  dxy               69     -1.192178  3 H  s          
    32     -1.156164  1 Al dxx               74     -0.901234  3 H  px         
    66     -0.811519  2 O  dzz               27      0.736215  1 Al dxy        

 Vector   53  Occ=0.000000D+00  E= 1.211673D+00
              MO Center= -9.4D-01,  1.9D-01,  7.5D-04, r^2= 1.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    65      1.589444  2 O  dyz               63     -1.196901  2 O  dxz        
    76     -0.831424  3 H  pz                28     -0.518379  1 Al dxz        
    50      0.384301  2 O  pz                15      0.155957  1 Al pz         
    34      0.145761  1 Al dxz               18     -0.116880  1 Al pz         
    54      0.112734  2 O  pz                36     -0.078217  1 Al dyz        

 Vector   54  Occ=0.000000D+00  E= 1.300201D+00
              MO Center=  7.6D-01, -1.3D-01, -2.0D-04, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      8.583605  1 Al s                  6      8.263018  1 Al s          
    32     -4.384447  1 Al dxx               35     -4.200260  1 Al dyy        
    37     -4.195402  1 Al dzz                4     -3.143139  1 Al s          
    31     -2.943174  1 Al dzz               29     -2.922978  1 Al dyy        
    26     -2.596245  1 Al dxx               22     -2.269620  1 Al s          

 Vector   55  Occ=0.000000D+00  E= 1.695425D+00
              MO Center= -9.9D-01,  1.5D-01,  3.2D-05, r^2= 1.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      6.865933  3 H  s                 47     -4.184797  2 O  s          
    49     -3.949763  2 O  py                48      2.888017  2 O  px         
    75     -2.455358  3 H  py                74      1.584829  3 H  px         
    62      1.556353  2 O  dxy               64     -1.530176  2 O  dyy        
    69     -1.289800  3 H  s                  6      0.993652  1 Al s          

 Vector   56  Occ=0.000000D+00  E= 1.786852D+00
              MO Center= -6.2D-01,  8.6D-02, -1.2D-04, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      6.924163  2 O  s                 68     -2.578699  3 H  s          
     5     -1.796026  1 Al s                 66     -1.654878  2 O  dzz        
    13      1.560415  1 Al px                49      1.493152  2 O  py         
    51     -1.475959  2 O  s                 62     -1.432636  2 O  dxy        
    43     -1.360550  2 O  s                 75      1.336359  3 H  py         

 Vector   57  Occ=0.000000D+00  E= 2.063313D+00
              MO Center= -1.2D+00,  6.9D-01,  7.3D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      2.155677  3 H  s                 69     -1.622945  3 H  s          
    67     -1.434992  3 H  s                 47      1.418453  2 O  s          
     6      1.354152  1 Al s                 61     -1.159046  2 O  dxx        
    19     -1.010571  1 Al px                70      0.945380  3 H  s          
    23      0.918675  1 Al px                66     -0.761673  2 O  dzz        

 Vector   58  Occ=0.000000D+00  E= 2.552271D+00
              MO Center= -9.6D-01,  5.0D-02, -1.4D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      8.388631  2 O  s                 51     -2.678874  2 O  s          
    64     -2.654671  2 O  dyy               66     -2.389284  2 O  dzz        
    61     -2.363229  2 O  dxx               43     -1.247993  2 O  s          
    69      1.162086  3 H  s                 19     -1.148866  1 Al px         
    16      1.080795  1 Al px                 6      0.966203  1 Al s          

 Vector   59  Occ=0.000000D+00  E= 3.206826D+00
              MO Center= -1.4D+00,  8.8D-01,  9.9D-03, r^2= 5.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    73      1.240120  3 H  pz                76     -0.748367  3 H  pz         
    54      0.270887  2 O  pz                65     -0.202549  2 O  dyz        
    46      0.181081  2 O  pz                63      0.175319  2 O  dxz        
    42     -0.168502  2 O  pz                34      0.154564  1 Al dxz        
    18     -0.088960  1 Al pz                36      0.080177  1 Al dyz        

 Vector   60  Occ=0.000000D+00  E= 3.324428D+00
              MO Center= -1.4D+00,  8.5D-01,  9.4D-03, r^2= 6.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.050015  1 Al s                 71     -1.035461  3 H  px         
    51     -0.873042  2 O  s                  5      0.743925  1 Al s          
    72     -0.709018  3 H  py                52     -0.705128  2 O  px         
    74      0.682199  3 H  px                48     -0.539621  2 O  px         
    75      0.541751  3 H  py                19     -0.486771  1 Al px         

 Vector   61  Occ=0.000000D+00  E= 3.511692D+00
              MO Center= -1.3D+00,  6.5D-01,  6.8D-03, r^2= 9.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.703485  3 H  s                 47     -1.442524  2 O  s          
    72      1.015453  3 H  py                68     -0.882436  3 H  s          
    64      0.821087  2 O  dyy               62     -0.779667  2 O  dxy        
    71     -0.702418  3 H  px                53     -0.677404  2 O  py         
     6     -0.651348  1 Al s                 49      0.636788  2 O  py         

 Vector   62  Occ=0.000000D+00  E= 4.350737D+00
              MO Center= -9.4D-01,  6.6D-02, -1.1D-03, r^2= 5.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      1.552231  2 O  pz                42     -1.263098  2 O  pz         
    50     -1.026628  2 O  pz                54      0.345155  2 O  pz         
    21     -0.211511  1 Al pz                73     -0.206893  3 H  pz         
    76      0.177499  3 H  pz                34     -0.166728  1 Al dxz        
    18      0.124620  1 Al pz                25      0.073971  1 Al pz         

 Vector   63  Occ=0.000000D+00  E= 4.459151D+00
              MO Center= -9.2D-01,  8.1D-02, -8.5D-04, r^2= 6.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      1.978086  2 O  s                 48      1.648391  2 O  px         
    44     -1.460650  2 O  px                16      1.238097  1 Al px         
    40      1.109732  2 O  px                32     -1.042471  1 Al dxx        
    51      0.776091  2 O  s                 45     -0.766175  2 O  py         
    41      0.601231  2 O  py                19     -0.590473  1 Al px         

 Vector   64  Occ=0.000000D+00  E= 5.120150D+00
              MO Center= -9.5D-01,  2.5D-01,  1.6D-03, r^2= 7.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    45      1.591181  2 O  py                68     -1.373272  3 H  s          
    41     -1.019748  2 O  py                62     -1.019724  2 O  dxy        
    44     -0.901934  2 O  px                 5      0.874394  1 Al s          
    64      0.803872  2 O  dyy               72      0.790687  3 H  py         
    47      0.643775  2 O  s                  3     -0.623680  1 Al s          

 Vector   65  Occ=0.000000D+00  E= 5.590848D+00
              MO Center=  6.4D-01, -1.0D-01, -1.0D-04, r^2= 9.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      4.710702  1 Al s                  6      3.199184  1 Al s          
     3     -2.551995  1 Al s                 26     -2.089653  1 Al dxx        
    29     -1.996126  1 Al dyy               31     -1.999260  1 Al dzz        
    35     -1.758121  1 Al dyy               37     -1.760826  1 Al dzz        
    32     -1.713401  1 Al dxx                4      1.453691  1 Al s          

 Vector   66  Occ=0.000000D+00  E= 6.103213D+00
              MO Center= -9.2D-01,  6.3D-02, -1.1D-03, r^2= 3.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    57      1.487470  2 O  dxz               59      1.276517  2 O  dyz        
    63     -0.752128  2 O  dxz               65     -0.651493  2 O  dyz        
    34     -0.170947  1 Al dxz               50     -0.138879  2 O  pz         
    18      0.121837  1 Al pz                76      0.102494  3 H  pz         
    21     -0.092677  1 Al pz                25      0.077017  1 Al pz         

 Vector   67  Occ=0.000000D+00  E= 6.158323D+00
              MO Center= -9.1D-01,  7.0D-02, -9.9D-04, r^2= 3.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    56      1.303277  2 O  dxy               51     -0.853263  2 O  s          
    60     -0.819839  2 O  dzz               62     -0.714725  2 O  dxy        
    47     -0.624408  2 O  s                 58      0.604184  2 O  dyy        
     6      0.552479  1 Al s                 66      0.507010  2 O  dzz        
     5      0.496324  1 Al s                 16     -0.405179  1 Al px         

 Vector   68  Occ=0.000000D+00  E= 6.202202D+00
              MO Center= -9.2D-01,  5.6D-02, -1.2D-03, r^2= 3.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    59      1.505850  2 O  dyz               57     -1.290559  2 O  dxz        
    65     -0.880778  2 O  dyz               63      0.751375  2 O  dxz        
    76      0.218585  3 H  pz                28      0.101176  1 Al dxz        
    34      0.078912  1 Al dxz               21      0.077359  1 Al pz         
    50     -0.075946  2 O  pz                25     -0.059927  1 Al pz         

 Vector   69  Occ=0.000000D+00  E= 6.538661D+00
              MO Center= -9.1D-01,  5.4D-02, -1.2D-03, r^2= 4.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      2.204019  2 O  s                 55     -1.091691  2 O  dxx        
     5     -0.823930  1 Al s                 56      0.788591  2 O  dxy        
    48      0.781713  2 O  px                66     -0.780511  2 O  dzz        
    64     -0.674430  2 O  dyy               13      0.653311  1 Al px         
    60      0.638820  2 O  dzz               61      0.607304  2 O  dxx        

 Vector   70  Occ=0.000000D+00  E= 6.662265D+00
              MO Center= -9.3D-01,  7.4D-02, -9.7D-04, r^2= 4.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68     -2.182921  3 H  s                 47      2.013213  2 O  s          
    49      1.456623  2 O  py                56      1.308977  2 O  dxy        
    62     -1.149609  2 O  dxy               48     -1.072149  2 O  px         
    75      0.984486  3 H  py                58     -0.931532  2 O  dyy        
    64      0.742595  2 O  dyy               74     -0.548797  3 H  px         

 Vector   71  Occ=0.000000D+00  E= 7.124216D+00
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.285604  1 Al pz                21     -1.194722  1 Al pz         
     9     -1.151693  1 Al pz                15     -0.945966  1 Al pz         
    18      0.834613  1 Al pz                25      0.836040  1 Al pz         
    63      0.154769  2 O  dxz               57     -0.131593  2 O  dxz        
    65     -0.036724  2 O  dyz               59      0.031759  2 O  dyz        

 Vector   72  Occ=0.000000D+00  E= 7.135921D+00
              MO Center=  7.1D-01, -1.2D-01, -2.4D-04, r^2= 4.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.269336  1 Al py                20     -1.165024  1 Al py         
     8     -1.134813  1 Al py                14     -0.946821  1 Al py         
    17      0.838836  1 Al py                24      0.816718  1 Al py         
    62      0.253196  2 O  dxy               16      0.217912  1 Al px         
    56     -0.209993  2 O  dxy               10      0.200041  1 Al px         

 Vector   73  Occ=0.000000D+00  E= 7.357273D+00
              MO Center=  7.2D-01, -1.2D-01, -2.2D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13     -1.354280  1 Al px                10      1.329618  1 Al px         
     7     -1.140552  1 Al px                19     -1.019232  1 Al px         
    16      0.954354  1 Al px                23      0.738517  1 Al px         
     5      0.678619  1 Al s                 47     -0.585774  2 O  s          
    48     -0.403276  2 O  px                51      0.348081  2 O  s          

 Vector   74  Occ=0.000000D+00  E= 1.691684D+01
              MO Center= -9.3D-01,  5.2D-02, -1.3D-03, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      7.884492  2 O  s                 47      5.432720  2 O  s          
    55     -3.300851  2 O  dxx               60     -3.311274  2 O  dzz        
    58     -3.291169  2 O  dyy               61     -2.592488  2 O  dxx        
    64     -2.595018  2 O  dyy               66     -2.571657  2 O  dzz        
    39     -1.982366  2 O  s                 51     -1.593341  2 O  s          

 Vector   75  Occ=0.000000D+00  E= 6.556181D+01
              MO Center= -9.3D-01,  5.2D-02, -1.3D-03, r^2= 4.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      5.398958  2 O  s                 47      5.299842  2 O  s          
    39     -4.294301  2 O  s                 38      2.702235  2 O  s          
    64     -2.315120  2 O  dyy               55     -2.301978  2 O  dxx        
    60     -2.308663  2 O  dzz               58     -2.294021  2 O  dyy        
    61     -2.299560  2 O  dxx               66     -2.272481  2 O  dzz        

 Vector   76  Occ=0.000000D+00  E= 1.213656D+02
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.6D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      1.879356  1 Al s                  1     -1.562662  1 Al s          
     3     -1.398210  1 Al s                  5      0.927740  1 Al s          
     4      0.673412  1 Al s                  6      0.615703  1 Al s          
    26     -0.445256  1 Al dxx               29     -0.428260  1 Al dyy        
    31     -0.428353  1 Al dzz               32     -0.356418  1 Al dxx        


 center of mass
 --------------
 x =   0.14192475 y =  -0.06344208 z =  -0.00061697

 moments of inertia (a.u.)
 ------------------
           4.644942160016          16.180944297741           0.003395763637
          16.180944297741         105.654263693521          -0.032330490132
           0.003395763637          -0.032330490132         110.298271435605

     Multipole analysis of the density
     ---------------------------------

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0      2.000000    -10.000000    -10.000000     22.000000

     1   1 0 0      2.541174      0.710372      0.710372      1.120430
     1   0 1 0     -0.005160      0.200603      0.200603     -0.406366
     1   0 0 1      0.005557      0.004520      0.004520     -0.003483

     2   2 0 0      1.067573    -27.416146    -27.416146     55.899865
     2   1 1 0     -3.511465      3.475520      3.475520    -10.462505
     2   1 0 1     -0.032136     -0.001210     -0.001210     -0.029717
     2   0 2 0     -5.374128     -4.646748     -4.646748      3.919369
     2   0 1 1      0.026307     -0.004026     -0.004026      0.034359
     2   0 0 2     -7.695460     -3.847950     -3.847950      0.000439


 Saving state for dft with suffix hess
        /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-Al1H1O1-85021.movecs

  
 initial hessian

 zero matrix

  
 atom:   1 xyz: 1(+) wall time:      44.9      date:  Sat Apr 14 23:19:48 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:     44.9
   Time prior to 1st pass:     44.9


         Total DFT energy =     -317.145686521148
      One electron energy =     -507.802489122926
           Coulomb energy =      177.313358176033
    Exchange-Corr. energy =      -26.840081168858
 Nuclear repulsion energy =       40.183525594603

 Numeric. integr. density =       19.999999366073

     Total iterative time =      2.1s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.377538  -0.235741  -0.000430    0.002799  -0.000476  -0.000001
   2 O      -1.748281   0.112343  -0.002226    0.000000   0.000000   0.000000
   3 H      -2.671309   1.759528   0.019915    0.000000   0.000000   0.000000

 atom:   1 xyz: 1(-) wall time:      49.7      date:  Sat Apr 14 23:19:53 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:     49.8
   Time prior to 1st pass:     49.8


         Total DFT energy =     -317.145686439205
      One electron energy =     -508.238694762351
           Coulomb energy =      177.532625540241
    Exchange-Corr. energy =      -26.844931136343
 Nuclear repulsion energy =       40.405313919248

 Numeric. integr. density =       19.999999151512

     Total iterative time =      1.6s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.357538  -0.235741  -0.000430   -0.002881   0.000457   0.000000
   2 O      -1.748281   0.112343  -0.002226    0.000000   0.000000   0.000000
   3 H      -2.671309   1.759528   0.019915    0.000000   0.000000   0.000000

 atom:   1 xyz: 2(+) wall time:      53.9      date:  Sat Apr 14 23:19:57 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:     54.0
   Time prior to 1st pass:     54.0


         Total DFT energy =     -317.145700047494
      One electron energy =     -508.047165233074
           Coulomb energy =      177.435648135930
    Exchange-Corr. energy =      -26.842679924452
 Nuclear repulsion energy =       40.308496974102

 Numeric. integr. density =       19.999999174151

     Total iterative time =      1.5s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367538  -0.225741  -0.000430   -0.000450   0.000137   0.000001
   2 O      -1.748281   0.112343  -0.002226    0.000000   0.000000   0.000000
   3 H      -2.671309   1.759528   0.019915    0.000000   0.000000   0.000000

 atom:   1 xyz: 2(-) wall time:      58.1      date:  Sat Apr 14 23:20:01 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:     58.1
   Time prior to 1st pass:     58.1


         Total DFT energy =     -317.145699757493
      One electron energy =     -507.991503680267
           Coulomb energy =      177.408593747233
    Exchange-Corr. energy =      -26.842118984338
 Nuclear repulsion energy =       40.279329159880

 Numeric. integr. density =       19.999999279000

     Total iterative time =      1.7s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367538  -0.245741  -0.000430    0.000483  -0.000175  -0.000001
   2 O      -1.748281   0.112343  -0.002226    0.000000   0.000000   0.000000
   3 H      -2.671309   1.759528   0.019915    0.000000   0.000000   0.000000

 atom:   1 xyz: 3(+) wall time:      62.5      date:  Sat Apr 14 23:20:06 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:     62.5
   Time prior to 1st pass:     62.5


         Total DFT energy =     -317.145700609993
      One electron energy =     -508.017954016998
           Coulomb energy =      177.420563615392
    Exchange-Corr. energy =      -26.842181186686
 Nuclear repulsion energy =       40.293870978299

 Numeric. integr. density =       19.999999225819

     Total iterative time =      1.4s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367538  -0.235741   0.009570    0.000017  -0.000016  -0.000000
   2 O      -1.748281   0.112343  -0.002226    0.000000   0.000000   0.000000
   3 H      -2.671309   1.759528   0.019915    0.000000   0.000000   0.000000

 atom:   1 xyz: 3(-) wall time:      66.5      date:  Sat Apr 14 23:20:10 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:     66.5
   Time prior to 1st pass:     66.5


         Total DFT energy =     -317.145700601972
      One electron energy =     -508.018055807878
           Coulomb energy =      177.420596389388
    Exchange-Corr. energy =      -26.842175492594
 Nuclear repulsion energy =       40.293934309111

 Numeric. integr. density =       19.999999226427

     Total iterative time =      1.2s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367538  -0.235741  -0.010430    0.000019  -0.000019  -0.000000
   2 O      -1.748281   0.112343  -0.002226    0.000000   0.000000   0.000000
   3 H      -2.671309   1.759528   0.019915    0.000000   0.000000   0.000000

 atom:   2 xyz: 1(+) wall time:      70.3      date:  Sat Apr 14 23:20:13 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:     70.3
   Time prior to 1st pass:     70.3


         Total DFT energy =     -317.145682194664
      One electron energy =     -508.211104668932
           Coulomb energy =      177.520442905822
    Exchange-Corr. energy =      -26.843597497655
 Nuclear repulsion energy =       40.388577066101

 Numeric. integr. density =       19.999999412932

     Total iterative time =      1.6s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367538  -0.235741  -0.000430   -0.002676   0.000295  -0.000002
   2 O      -1.738281   0.112343  -0.002226    0.003713  -0.002120  -0.000023
   3 H      -2.671309   1.759528   0.019915    0.000000   0.000000   0.000000

 atom:   2 xyz: 1(-) wall time:      75.2      date:  Sat Apr 14 23:20:18 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:     75.2
   Time prior to 1st pass:     75.2


         Total DFT energy =     -317.145682309911
      One electron energy =     -507.829432856295
           Coulomb energy =      177.324766490819
    Exchange-Corr. energy =      -26.841224673117
 Nuclear repulsion energy =       40.200208728682

 Numeric. integr. density =       19.999999092274

     Total iterative time =      1.9s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367538  -0.235741  -0.000430    0.002617  -0.000313   0.000001
   2 O      -1.758281   0.112343  -0.002226   -0.003641   0.002227   0.000025
   3 H      -2.671309   1.759528   0.019915    0.000000   0.000000   0.000000

 atom:   2 xyz: 2(+) wall time:      80.0      date:  Sat Apr 14 23:20:23 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:     80.0
   Time prior to 1st pass:     80.0


         Total DFT energy =     -317.145682913348
      One electron energy =     -508.028034256115
           Coulomb energy =      177.424650389893
    Exchange-Corr. energy =      -26.844115993881
 Nuclear repulsion energy =       40.301816946755

 Numeric. integr. density =       19.999998900650

     Total iterative time =      2.0s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367538  -0.235741  -0.000430    0.000661  -0.000234  -0.000002
   2 O      -1.748281   0.122343  -0.002226   -0.002217   0.003521   0.000047
   3 H      -2.671309   1.759528   0.019915    0.000000   0.000000   0.000000

 atom:   2 xyz: 2(-) wall time:      85.1      date:  Sat Apr 14 23:20:28 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:     85.1
   Time prior to 1st pass:     85.1


         Total DFT energy =     -317.145684193828
      One electron energy =     -508.010807618877
           Coulomb energy =      177.419646698453
    Exchange-Corr. energy =      -26.840690726042
 Nuclear repulsion energy =       40.286167452638

 Numeric. integr. density =       19.999999503995

     Total iterative time =      2.1s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367538  -0.235741  -0.000430   -0.000626   0.000195   0.000001
   2 O      -1.748281   0.102343  -0.002226    0.002125  -0.003325  -0.000044
   3 H      -2.671309   1.759528   0.019915    0.000000   0.000000   0.000000

 atom:   2 xyz: 3(+) wall time:      90.2      date:  Sat Apr 14 23:20:33 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:     90.3
   Time prior to 1st pass:     90.3


         Total DFT energy =     -317.145700671004
      One electron energy =     -508.020058057771
           Coulomb energy =      177.422651418216
    Exchange-Corr. energy =      -26.842468057442
 Nuclear repulsion energy =       40.294174025993

 Numeric. integr. density =       19.999999223283

     Total iterative time =      1.6s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367538  -0.235741  -0.000430    0.000016  -0.000020   0.000000
   2 O      -1.748281   0.112343   0.007774   -0.000023   0.000083   0.000001
   3 H      -2.671309   1.759528   0.019915    0.000000   0.000000   0.000000

 atom:   2 xyz: 3(-) wall time:      94.9      date:  Sat Apr 14 23:20:38 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:     94.9
   Time prior to 1st pass:     94.9


         Total DFT energy =     -317.145700684696
      One electron energy =     -508.018695798091
           Coulomb energy =      177.421836443321
    Exchange-Corr. energy =      -26.842368045999
 Nuclear repulsion energy =       40.293526716073

 Numeric. integr. density =       19.999999231078

     Total iterative time =      2.0s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367538  -0.235741  -0.000430    0.000012  -0.000014  -0.000000
   2 O      -1.748281   0.112343  -0.012226    0.000017  -0.000006  -0.000000
   3 H      -2.671309   1.759528   0.019915    0.000000   0.000000   0.000000

 atom:   3 xyz: 1(+) wall time:     100.1      date:  Sat Apr 14 23:20:43 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:    100.2
   Time prior to 1st pass:    100.2


         Total DFT energy =     -317.145694641370
      One electron energy =     -508.046650152804
           Coulomb energy =      177.433724190059
    Exchange-Corr. energy =      -26.843550370369
 Nuclear repulsion energy =       40.310781691744

 Numeric. integr. density =       19.999998950581

     Total iterative time =      1.7s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367538  -0.235741  -0.000430   -0.000174   0.000147   0.000002
   2 O      -1.748281   0.112343  -0.002226   -0.001036   0.001591   0.000021
   3 H      -2.661309   1.759528   0.019915    0.001210  -0.001738  -0.000023

 atom:   3 xyz: 1(-) wall time:     104.9      date:  Sat Apr 14 23:20:48 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:    105.0
   Time prior to 1st pass:    105.0


         Total DFT energy =     -317.145694544246
      One electron energy =     -507.992637384306
           Coulomb energy =      177.410830855533
    Exchange-Corr. energy =      -26.841249719990
 Nuclear repulsion energy =       40.277361704518

 Numeric. integr. density =       19.999999493923

     Total iterative time =      1.7s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367538  -0.235741  -0.000430    0.000198  -0.000179  -0.000002
   2 O      -1.748281   0.112343  -0.002226    0.001025  -0.001466  -0.000019
   3 H      -2.681309   1.759528   0.019915   -0.001223   0.001645   0.000021

 atom:   3 xyz: 2(+) wall time:     109.7      date:  Sat Apr 14 23:20:53 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:    109.8
   Time prior to 1st pass:    109.8


         Total DFT energy =     -317.145685406577
      One electron energy =     -507.983280324259
           Coulomb energy =      177.406262630221
    Exchange-Corr. energy =      -26.840410827136
 Nuclear repulsion energy =       40.271743114597

 Numeric. integr. density =       19.999999559124

     Total iterative time =      2.1s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367538  -0.235741  -0.000430   -0.000163   0.000042   0.000000
   2 O      -1.748281   0.112343  -0.002226    0.001825  -0.003114  -0.000041
   3 H      -2.671309   1.769528   0.019915   -0.001663   0.003073   0.000041

 atom:   3 xyz: 2(-) wall time:     114.7      date:  Sat Apr 14 23:20:58 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:    114.7
   Time prior to 1st pass:    114.7


         Total DFT energy =     -317.145684433868
      One electron energy =     -508.056207725908
           Coulomb energy =      177.438364288913
    Exchange-Corr. energy =      -26.844401419808
 Nuclear repulsion energy =       40.316560422935

 Numeric. integr. density =       19.999998855708

     Total iterative time =      1.6s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367538  -0.235741  -0.000430    0.000191  -0.000076  -0.000001
   2 O      -1.748281   0.112343  -0.002226   -0.001911   0.003303   0.000045
   3 H      -2.671309   1.749528   0.019915    0.001720  -0.003227  -0.000044

 atom:   3 xyz: 3(+) wall time:     119.3      date:  Sat Apr 14 23:21:02 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:    119.4
   Time prior to 1st pass:    119.4


         Total DFT energy =     -317.145700600424
      One electron energy =     -508.017734462221
           Coulomb energy =      177.420458379093
    Exchange-Corr. energy =      -26.842144523350
 Nuclear repulsion energy =       40.293720006054

 Numeric. integr. density =       19.999999231374

     Total iterative time =      1.2s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367538  -0.235741  -0.000430    0.000009  -0.000015  -0.000001
   2 O      -1.748281   0.112343  -0.002226    0.000023  -0.000004   0.000000
   3 H      -2.671309   1.759528   0.029915   -0.000033   0.000019   0.000000

 atom:   3 xyz: 3(-) wall time:     123.6      date:  Sat Apr 14 23:21:07 2018


                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky



  Caching 1-el integrals 
   Time after variat. SCF:    123.7
   Time prior to 1st pass:    123.7


         Total DFT energy =     -317.145700552865
      One electron energy =     -508.021715447254
           Coulomb energy =      177.424418207878
    Exchange-Corr. energy =      -26.842707298650
 Nuclear repulsion energy =       40.294303985161

 Numeric. integr. density =       19.999999212900

     Total iterative time =      1.5s




                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 Al      1.367538  -0.235741  -0.000430    0.000016  -0.000018   0.000000
   2 O      -1.748281   0.112343  -0.002226   -0.000027   0.000084   0.000000
   3 H      -2.671309   1.759528   0.009915    0.000012  -0.000066  -0.000001

  
  finite difference hessian delta =    1.0000000000000000E-002

              1        2        3        4        5        6        7        8
    1    0.2840  -0.0466  -0.0001  -0.2647   0.0643   0.0002  -0.0186  -0.0177
    2   -0.0466   0.0156   0.0001   0.0304  -0.0215  -0.0003   0.0163   0.0059
    3   -0.0001   0.0001  -0.0000  -0.0001  -0.0002   0.0000   0.0002   0.0000
    4   -0.2647   0.0304  -0.0001   0.3677  -0.2172  -0.0022  -0.1030   0.1868
    5    0.0643  -0.0215  -0.0002  -0.2172   0.3423   0.0045   0.1528  -0.3209
    6    0.0002  -0.0003   0.0000  -0.0022   0.0045   0.0000   0.0020  -0.0043
    7   -0.0186   0.0163   0.0002  -0.1030   0.1528   0.0020   0.1216  -0.1691
    8   -0.0177   0.0059   0.0000   0.1868  -0.3209  -0.0043  -0.1691   0.3150
    9   -0.0003   0.0001  -0.0000   0.0025  -0.0044  -0.0000  -0.0022   0.0043

              9      
    1   -0.0003
    2    0.0001
    3   -0.0000
    4    0.0025
    5   -0.0044
    6   -0.0000
    7   -0.0022
    8    0.0043
    9    0.0000
  

  finite difference derivative dipole; delta =    1.0000000000000000E-002

  
  
 X vector of derivative dipole (au) [debye/angstrom]
 d_dipole_x/ =     1.2751     [    6.1247]
 d_dipole_x/ =     0.1644     [    0.7895]
 d_dipole_x/ =     0.0006     [    0.0027]
 d_dipole_x/ =     0.1364     [    0.6550]
 d_dipole_x/ =     0.1986     [    0.9539]
 d_dipole_x/ =    -0.0061     [   -0.0293]
 d_dipole_x/ =     0.6268     [    3.0106]
 d_dipole_x/ =    -0.3617     [   -1.7374]
 d_dipole_x/ =    -0.0052     [   -0.0249]
  
 Y vector of derivative dipole (au) [debye/angstrom]
 d_dipole_y/ =     0.0239     [    0.1147]
 d_dipole_y/ =     2.0718     [    9.9514]
 d_dipole_y/ =     0.0008     [    0.0037]
 d_dipole_y/ =     0.0327     [    0.1573]
 d_dipole_y/ =    -0.6356     [   -3.0527]
 d_dipole_y/ =    -0.0050     [   -0.0242]
 d_dipole_y/ =    -0.0569     [   -0.2734]
 d_dipole_y/ =     0.5636     [    2.7073]
 d_dipole_y/ =     0.0040     [    0.0194]
  
 Z vector of derivative dipole (au) [debye/angstrom]
 d_dipole_z/ =    -0.0013     [   -0.0063]
 d_dipole_z/ =     0.0011     [    0.0052]
 d_dipole_z/ =     2.0215     [    9.7096]
 d_dipole_z/ =     0.0015     [    0.0071]
 d_dipole_z/ =    -0.0043     [   -0.0209]
 d_dipole_z/ =    -0.3108     [   -1.4930]
 d_dipole_z/ =    -0.0001     [   -0.0004]
 d_dipole_z/ =     0.0033     [    0.0156]
 d_dipole_z/ =     0.2870     [    1.3786]
  
  
  triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-Al1H1O1-85021.hess
  derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-Al1H1O1-85021.fd_ddipole

 Deleting state for dft with suffix hess
        /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-Al1H1O1-85021.movecs



  Vibrational analysis via the FX method 

  See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross

  Vib: Default input used 

  Nuclear Hessian passed symmetry test 



 ---------------------------- Atom information ----------------------------
     atom    #        X              Y              Z            mass
 --------------------------------------------------------------------------
    Al       1  1.3675377D+00 -2.3574129D-01 -4.3016894D-04  2.6981540D+01
    O        2 -1.7482814D+00  1.1234278D-01 -2.2257927D-03  1.5994910D+01
    H        3 -2.6713089D+00  1.7595284D+00  1.9915173D-02  1.0078250D+00
 --------------------------------------------------------------------------




          ----------------------------------------------------
          MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
          ----------------------------------------------------


               1            2            3            4            5            6            7            8            9
   ----- ----- ----- ----- -----
    1    1.05262D+01
    2   -1.72852D+00  5.77290D-01
    3   -2.14130D-03  4.63454D-03 -5.69848D-04
    4   -1.27400D+01  1.46450D+00 -6.73592D-03  2.29903D+01
    5    3.09677D+00 -1.03265D+00 -8.31890D-03 -1.35815D+01  2.13998D+01
    6    8.56564D-03 -1.34090D-02  2.22906D-04 -1.38215D-01  2.80818D-01  2.14690D-03
    7   -3.57074D+00  3.12259D+00  3.79449D-02 -2.56571D+01  3.80696D+01  5.02098D-01  1.20689D+02
    8   -3.38766D+00  1.12606D+00  9.07989D-03  4.65262D+01 -7.99182D+01 -1.07071D+00 -1.67821D+02  3.12552D+02
    9   -6.03242D-02  2.38533D-02 -7.19653D-03  6.31988D-01 -1.09266D+00 -2.08277D-03 -2.20109D+00  4.22403D+00  4.55335D-02



          -------------------------------------------------
          NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
          -------------------------------------------------
                 (Frequencies expressed in cm-1)

                    1           2           3           4           5           6
 
 Frequency        -24.22       -9.12       -2.78        4.86       15.78       22.31
 
           1    -0.00322     0.00366    -0.01402    -0.01354     0.00028    -0.15028
           2    -0.01056     0.07535     0.09156     0.14183     0.03238    -0.03192
           3     0.05523     0.07209     0.10012    -0.11537     0.07401     0.00177
           4    -0.00185     0.01445    -0.04061    -0.02799     0.00231    -0.14279
           5     0.00063     0.17283    -0.14654     0.01230     0.04798     0.03648
           6    -0.12695     0.09966     0.05749    -0.05901    -0.17222     0.00464
           7     0.00059     0.06619    -0.16669    -0.09646     0.00936    -0.10644
           8    -0.01058     0.20122    -0.21625    -0.02835     0.05707     0.05724
           9     0.80707     0.14447    -0.01172     0.11082    -0.55392    -0.02374

                    7           8           9
 
 Frequency        752.90      904.29     3395.76
 
           1     0.07021     0.09561    -0.00156
           2     0.00752    -0.02552    -0.00006
           3     0.00027    -0.00016    -0.00000
           4    -0.15364    -0.12162     0.03292
           5    -0.03691     0.05710    -0.05261
           6    -0.00099     0.00049    -0.00070
           7     0.56074    -0.62761    -0.48066
           8     0.38469    -0.22285     0.83659
           9     0.00671    -0.00478     0.01124



 ----------------------------------------------------------------------------
 Normal Eigenvalue ||         Derivative Dipole Moments (debye/angs)
  Mode   [cm**-1]  ||      [d/dqX]             [d/dqY]           [d/dqZ]
 ------ ---------- || ------------------ ------------------ -----------------
    1      -24.224 ||      -0.025              -0.118             1.838
    2       -9.122 ||       0.100               0.752             0.750
    3       -2.775 ||       0.307              -0.809            -0.870
    4        4.858 ||      -0.220               1.321            -0.879
    5       15.782 ||      -0.023              -0.322            -0.212
    6       22.309 ||      -1.424              -0.285            -0.022
    7      752.898 ||       1.320               1.060             0.018
    8      904.286 ||       0.962               0.868             0.015
    9     3395.759 ||      -2.939               2.562             0.031
 ----------------------------------------------------------------------------



  
  
 ----------------------------------------------------------------------------
 Normal Eigenvalue ||                 Infra Red Intensities
  Mode   [cm**-1]  || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
 ------ ---------- || -------------- ----------------- ---------- -----------
    1      -24.224 ||    0.147093           3.394       143.393       9.978
    2       -9.122 ||    0.049357           1.139        48.116       3.348
    3       -2.775 ||    0.065309           1.507        63.666       4.430
    4        4.858 ||    0.111206           2.566       108.410       7.544
    5       15.782 ||    0.006461           0.149         6.298       0.438
    6       22.309 ||    0.091420           2.109        89.121       6.202
    7      752.898 ||    0.124185           2.865       121.062       8.424
    8      904.286 ||    0.072797           1.679        70.966       4.938
    9     3395.759 ||    0.658864          15.201       642.293      44.696
 ----------------------------------------------------------------------------





        Vibrational analysis via the FX method 
  --- with translations and rotations projected out ---
  --- via the Eckart algorithm                      ---
 Projected Nuclear Hessian trans-rot subspace norm:2.1185D-33
                         (should be close to zero!) 

          --------------------------------------------------------
          MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
          --------------------------------------------------------


               1            2            3            4            5            6            7            8            9
   ----- ----- ----- ----- -----
    1    1.05087D+01
    2   -1.73371D+00  5.77439D-01
    3   -2.16302D-03  4.63591D-03  6.32783D-05
    4   -1.27482D+01  1.46694D+00 -6.71861D-03  2.29951D+01
    5    3.09892D+00 -1.03196D+00 -8.28383D-03 -1.35813D+01  2.14007D+01
    6    1.72451D-02 -1.19014D-02 -1.36532D-04 -1.48452D-01  2.84140D-01  3.84319D-03
    7   -3.58719D+00  3.12651D+00  3.79575D-02 -2.56467D+01  3.80708D+01  5.02174D-01  1.20732D+02
    8   -3.37496D+00  1.12338D+00  9.01421D-03  4.65149D+01 -7.99168D+01 -1.07038D+00 -1.67844D+02  3.12561D+02
    9   -5.75092D-02  2.34260D-02  2.16504D-04  6.26167D-01 -1.08910D+00 -1.46041D-02 -2.19696D+00  4.21754D+00  5.70597D-02

 center of mass
 --------------
 x =   0.14192475 y =  -0.06344208 z =  -0.00061697

 moments of inertia (a.u.)
 ------------------
           4.644942160016          16.180944297741           0.003395763637
          16.180944297741         105.654263693521          -0.032330490132
           0.003395763637          -0.032330490132         110.298271435605

 Rotational Constants
 --------------------
 A=  28.447548 cm-1  ( 40.928761 K)
 B=   0.556468 cm-1  (  0.800616 K)
 C=   0.545792 cm-1  (  0.785255 K)


 Temperature                      =   298.15K
 frequency scaling parameter      =   1.0000

 Zero-Point correction to Energy  =    7.221 kcal/mol  (  0.011507 au)
 Thermal correction to Energy     =    9.089 kcal/mol  (  0.014485 au)
 Thermal correction to Enthalpy   =    9.681 kcal/mol  (  0.015428 au)

 Total Entropy                    =   55.506 cal/mol-K
   - Translational                =   37.253 cal/mol-K (mol. weight =  43.9843)
   - Rotational                   =   17.867 cal/mol-K (symmetry #  =        1)
   - Vibrational                  =    0.386 cal/mol-K

 Cv (constant volume heat capacity) =    7.184 cal/mol-K
   - Translational                  =    2.979 cal/mol-K
   - Rotational                     =    2.979 cal/mol-K
   - Vibrational                    =    1.225 cal/mol-K



          -------------------------------------------------
          NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
          -------------------------------------------------
             (Projected Frequencies expressed in cm-1)

                    1           2           3           4           5           6
 
 P.Frequency       -0.00       -0.00       -0.00       -0.00       -0.00        0.00
 
           1    -0.00462     0.01033    -0.15125    -0.00002    -0.00002     0.00003
           2    -0.00003     0.19067     0.00037    -0.00018    -0.00003     0.00008
           3     0.00000     0.00000     0.00000    -0.00000     0.19252     0.00000
           4     0.02156    -0.00995    -0.14984     0.00011     0.00011    -0.00017
           5     0.23426     0.00910     0.01299     0.00102     0.00010    -0.00041
           6     0.00000    -0.00000     0.00000     0.00000    -0.00000     0.25004
           7     0.14541    -0.10594    -0.14317    -0.00146    -0.00132     0.00206
           8     0.30366    -0.04469     0.01673    -0.01325    -0.00070     0.00421
           9     0.00041     0.00004    -0.00002     0.99601    -0.00001     0.00007

                    7           8           9
 
 P.Frequency      752.95      904.65     3395.87
 
           1     0.07019     0.09554    -0.00155
           2     0.00748    -0.02554    -0.00006
           3     0.00027    -0.00016    -0.00000
           4    -0.15372    -0.12162     0.03291
           5    -0.03686     0.05713    -0.05261
           6    -0.00088     0.00057    -0.00070
           7     0.56054    -0.62775    -0.48072
           8     0.38468    -0.22302     0.83657
           9     0.00689    -0.00467     0.01122



 ----------------------------------------------------------------------------
 Normal Eigenvalue ||    Projected Derivative Dipole Moments (debye/angs)
  Mode   [cm**-1]  ||      [d/dqX]             [d/dqY]           [d/dqZ]
 ------ ---------- || ------------------ ------------------ -----------------
    1       -0.000 ||       0.119               0.070             0.001
    2       -0.000 ||      -0.025               1.777             0.000
    3       -0.000 ||      -1.472               0.008            -0.000
    4       -0.000 ||      -0.005              -0.021             1.373
    5       -0.000 ||      -0.002              -0.001             1.869
    6        0.000 ||      -0.009               0.007            -0.373
    7      752.947 ||       1.319               1.059             0.018
    8      904.652 ||       0.962               0.869             0.015
    9     3395.875 ||      -2.939               2.561             0.031
 ----------------------------------------------------------------------------



  
  
 ----------------------------------------------------------------------------
 Normal Eigenvalue ||           Projected Infra Red Intensities
  Mode   [cm**-1]  || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
 ------ ---------- || -------------- ----------------- ---------- -----------
    1       -0.000 ||    0.000829           0.019         0.808       0.056
    2       -0.000 ||    0.136933           3.159       133.489       9.289
    3       -0.000 ||    0.093910           2.167        91.548       6.371
    4       -0.000 ||    0.081718           1.885        79.663       5.544
    5       -0.000 ||    0.151446           3.494       147.637      10.274
    6        0.000 ||    0.006040           0.139         5.888       0.410
    7      752.947 ||    0.124054           2.862       120.934       8.416
    8      904.652 ||    0.072891           1.682        71.058       4.945
    9     3395.875 ||    0.658871          15.201       642.300      44.696
 ----------------------------------------------------------------------------



 vib:animation  F

 Task  times  cpu:       76.1s     wall:       83.8s


                                NWChem Input Module
                                -------------------


  unset: warning: scf:converged is not in the database 

                                 NWChem DFT Module
                                 -----------------


  swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 Al                     6-311++G(2d,2p)             15       37   7s6p2d
 H                      6-311++G(2d,2p)              6       10   4s2p
 O                      6-311++G(2d,2p)             11       29   5s4p2d



 solvent parameters
 solvname_short: h2o     
 solvname_long:  water                              
 dielec:       78.4000
 dielecinf:     1.7769

          ---------------
          -cosmo- solvent
          ---------------
 Cosmo: York-Karplus, doi: 10.1021/jp992097l
 dielectric constant -eps-     =  78.40
 screen = (eps-1)/(eps    )    =   0.98724
 surface charge correction     = lagrangian
 -lineq- algorithm             =   0
 -bem- low  level              =   3
 -bem- from -octahedral-
 gaussian surface charge width =   0.98000
 degree of switching           =   1.00000
 switching function tolerance  =   0.00010
 atomic radii = 
 --------------
    1 13.000  1.404
    2  8.000  1.576
    3  1.000  1.172

 solvent accessible surface
 --------------------------

 ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
     1    1.36753768   -0.23574129   -0.00043017     1.404
     2   -1.74828140    0.11234278   -0.00222579     1.576
     3   -2.67130892    1.75952843    0.01991517     1.172
 number of segments per atom =        128
 number of   points per atom =        128
 atom (   nspa,  nppa )
 ----------------------
    1 (    100,     0 )       0
    2 (     90,     0 )       0
    3 (     69,     0 )       0
 number of -cosmo- surface points =      259
 molecular surface =     46.754 angstrom**2
 molecular volume  =     22.400 angstrom**3
 G(cav/disp)       =      1.094 kcal/mol
 ...... end of -cosmo- initialization ......


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    20
           Alpha electrons :    10
            Beta electrons :    10
          Charge           :     2
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          This is a Direct SCF calculation.
          AO basis - number of functions:    76
                     number of shells:    32
          Convergence on energy requested:  1.00D-06
          Convergence on density requested:  1.00D-05
          Convergence on gradient requested:  5.00D-04

              XC Information
              --------------
          PerdewBurkeErnzerhof Exchange Functional  1.000          
            Perdew 1991 LDA Correlation Functional  1.000 local    
           PerdewBurkeErnz. Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          Al                  1.25       88          12.0       590
          O                   0.60       49          10.0       434
          H                   0.35       45          13.0       434
          Grid pruning is: on 
          Number of quadrature shells:   182
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        *** iters           *** iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho:  1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul:  1.00D-08


 Loading old vectors from job with title :

swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky

   Time after variat. SCF:    128.0
   Time prior to 1st pass:    128.0

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       62.25            62254722
          Stack Space remaining (MW):       62.26            62258668

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
     COSMO gas phase
 d= 0,ls=0.0,diis     1   -317.1457006808 -3.57D+02  2.08D-07  2.69D-11   128.3
 d= 0,ls=0.0,diis     2   -317.1457006807  4.06D-11  1.89D-07  3.17D-10   128.6

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       62.25            62253658
          Stack Space remaining (MW):       62.26            62258668

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
     COSMO solvation phase
 d= 0,ls=0.0,diis     1   -317.8551042172 -7.09D-01  1.26D-02  1.53D-01   129.1
 d= 0,ls=0.0,diis     2   -317.8991872719 -4.41D-02  2.48D-03  3.20D-01   129.6
 d= 0,ls=0.0,diis     3   -317.9262484090 -2.71D-02  8.53D-04  1.33D-02   130.0
 d= 0,ls=0.0,diis     4   -317.9272130875 -9.65D-04  2.65D-04  1.46D-03   130.4
 d= 0,ls=0.0,diis     5   -317.9271071527  1.06D-04  6.11D-05  1.55D-04   130.9
 d= 0,ls=0.0,diis     6   -317.9271843807 -7.72D-05  4.04D-06  2.32D-07   131.4
 d= 0,ls=0.0,diis     7   -317.9271835816  7.99D-07  9.85D-07  3.26D-08   132.0


         Total DFT energy =     -317.927183581634
      One electron energy =     -495.481692510145
           Coulomb energy =      176.991345907364
    Exchange-Corr. energy =      -26.884679442783
 Nuclear repulsion energy =       40.294078487318

             COSMO energy =      -12.846236023388

 Numeric. integr. density =       19.999999273221

     Total iterative time =      4.0s


                                   COSMO solvation results
                                   -----------------------

                 gas phase energy =      -317.145700680741
                 sol phase energy =      -317.927183581634
 (electrostatic) solvation energy =         0.781482900892 (  490.39 kcal/mol)

                       DFT Final Molecular Orbital Analysis
                       ------------------------------------

 Vector    1  Occ=2.000000D+00  E=-5.548805D+01
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 5.5D-03
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      0.644154  1 Al s                  1      0.419352  1 Al s          

 Vector    2  Occ=2.000000D+00  E=-1.875192D+01
              MO Center= -9.3D-01,  6.0D-02, -1.2D-03, r^2= 1.5D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    38      0.553256  2 O  s                 39      0.462128  2 O  s          
    47      0.033402  2 O  s          

 Vector    3  Occ=2.000000D+00  E=-4.019834D+00
              MO Center=  7.3D-01, -1.3D-01, -2.4D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.557010  1 Al s                  4      0.557320  1 Al s          
     2     -0.294848  1 Al s                  1     -0.115003  1 Al s          

 Vector    4  Occ=2.000000D+00  E=-2.623452D+00
              MO Center=  7.2D-01, -1.3D-01, -2.4D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      0.630578  1 Al py                 8      0.406954  1 Al py         
    10      0.239078  1 Al px                 7      0.154367  1 Al px         
    14      0.041839  1 Al py         

 Vector    5  Occ=2.000000D+00  E=-2.623095D+00
              MO Center=  7.2D-01, -1.2D-01, -2.2D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      0.674383  1 Al pz                 9      0.435283  1 Al pz         
    15      0.044930  1 Al pz         

 Vector    6  Occ=2.000000D+00  E=-2.620646D+00
              MO Center=  7.2D-01, -1.2D-01, -2.2D-04, r^2= 1.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      0.629475  1 Al px                 7      0.406852  1 Al px         
    11     -0.239185  1 Al py                 8     -0.154524  1 Al py         
    13      0.043801  1 Al px         

 Vector    7  Occ=2.000000D+00  E=-8.934135D-01
              MO Center= -9.2D-01,  2.0D-01,  8.7D-04, r^2= 5.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      0.545106  2 O  s                 47      0.405071  2 O  s          
    39     -0.184155  2 O  s                 38     -0.121158  2 O  s          
    67      0.096447  3 H  s                 68      0.060806  3 H  s          
    45      0.057577  2 O  py                16      0.044496  1 Al px         
    19     -0.043090  1 Al px                13     -0.042677  1 Al px         

 Vector    8  Occ=2.000000D+00  E=-4.560192D-01
              MO Center= -8.8D-01,  1.6D-01,  3.6D-04, r^2= 8.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    44      0.263250  2 O  px                45     -0.243731  2 O  py         
    48      0.223833  2 O  px                68     -0.193702  3 H  s          
    49     -0.183814  2 O  py                40      0.179742  2 O  px         
    47      0.171586  2 O  s                 41     -0.169739  2 O  py         
    67     -0.163521  3 H  s                 51      0.085526  2 O  s          

 Vector    9  Occ=2.000000D+00  E=-3.119938D-01
              MO Center= -9.2D-01,  4.0D-02, -1.5D-03, r^2= 8.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    44      0.283694  2 O  px                48      0.283285  2 O  px         
    45      0.279195  2 O  py                49      0.273025  2 O  py         
    40      0.194895  2 O  px                41      0.195108  2 O  py         
    43     -0.122607  2 O  s                 52      0.092707  2 O  px         
     5      0.077854  1 Al s                  4     -0.076005  1 Al s          

 Vector   10  Occ=2.000000D+00  E=-2.880465D-01
              MO Center= -8.7D-01,  7.2D-02, -7.9D-04, r^2= 8.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      0.412271  2 O  pz                50      0.409978  2 O  pz         
    42      0.285174  2 O  pz                54      0.100041  2 O  pz         
    15      0.072939  1 Al pz                28     -0.057884  1 Al dxz        
    21      0.042858  1 Al pz                12     -0.038250  1 Al pz         
    34     -0.035149  1 Al dxz               63      0.032635  2 O  dxz        

 Vector   11  Occ=0.000000D+00  E=-1.012250D-01
              MO Center=  8.2D-01, -1.3D-01,  1.1D-04, r^2= 3.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.442768  1 Al s                  6      0.385830  1 Al s          
    22      0.294781  1 Al s                 47     -0.215095  2 O  s          
    51     -0.210692  2 O  s                  4     -0.204050  1 Al s          
     3     -0.177833  1 Al s                 13      0.150292  1 Al px         
    43     -0.147801  2 O  s                 44     -0.108691  2 O  px         

 Vector   12  Occ=0.000000D+00  E=-2.107838D-03
              MO Center= -1.4D+00,  8.7D-01,  9.9D-03, r^2= 8.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.101086  1 Al s                 23      0.946459  1 Al px         
    70     -0.889006  3 H  s                 19     -0.776960  1 Al px         
    22     -0.249153  1 Al s                 47      0.240722  2 O  s          
    52     -0.232177  2 O  px                69     -0.231005  3 H  s          
    20      0.145722  1 Al py                43      0.132913  2 O  s          

 Vector   13  Occ=0.000000D+00  E= 1.737656D-02
              MO Center=  6.6D-01, -1.2D-01, -1.5D-02, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    25      1.958957  1 Al pz                21     -1.231147  1 Al pz         
    18      0.269464  1 Al pz                24      0.214318  1 Al py         
    50     -0.145337  2 O  pz                20     -0.134108  1 Al py         
    15      0.127242  1 Al pz                46     -0.112975  2 O  pz         
    23      0.088348  1 Al px                42     -0.077986  2 O  pz         

 Vector   14  Occ=0.000000D+00  E= 1.747856D-02
              MO Center=  6.1D-01, -2.5D-01,  1.3D-02, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    24      1.817378  1 Al py                20     -1.139783  1 Al py         
    23      0.693173  1 Al px                19     -0.517211  1 Al px         
     6      0.308955  1 Al s                 17      0.246272  1 Al py         
    25     -0.235114  1 Al pz                69     -0.214592  3 H  s          
    22     -0.184433  1 Al s                 53      0.157094  2 O  py         

 Vector   15  Occ=0.000000D+00  E= 4.915931D-02
              MO Center=  3.0D+00, -6.9D-01, -3.1D-03, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    23      3.312867  1 Al px                19     -2.718490  1 Al px         
     6     -2.477936  1 Al s                 22      1.454402  1 Al s          
    70      0.957470  3 H  s                 24     -0.770193  1 Al py         
    20      0.525437  1 Al py                51     -0.335908  2 O  s          
    47      0.312351  2 O  s                 16      0.287742  1 Al px         

 Vector   16  Occ=0.000000D+00  E= 5.700990D-02
              MO Center= -6.1D-01, -1.1D-01, -4.2D-03, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22     -3.891652  1 Al s                  6      3.764149  1 Al s          
    23      3.090703  1 Al px                70      2.416012  3 H  s          
    19     -1.911799  1 Al px                51     -1.327766  2 O  s          
    20     -0.627013  1 Al py                69      0.507023  3 H  s          
    37     -0.345241  1 Al dzz               35     -0.342520  1 Al dyy        

 Vector   17  Occ=0.000000D+00  E= 8.176188D-02
              MO Center=  4.6D-01,  1.0D-01,  7.8D-03, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    24     -4.331342  1 Al py                20      4.080321  1 Al py         
    22     -1.941464  1 Al s                 70      1.783832  3 H  s          
     6      1.175843  1 Al s                 19      0.645097  1 Al px         
    69     -0.595601  3 H  s                 52     -0.320872  2 O  px         
    23      0.288613  1 Al px                14      0.284955  1 Al py         

 Vector   18  Occ=0.000000D+00  E= 8.222559D-02
              MO Center=  5.7D-01, -1.0D-01, -4.6D-03, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      4.555482  1 Al pz                25     -4.333260  1 Al pz         
    54     -0.344910  2 O  pz                15      0.337712  1 Al pz         
    24      0.196915  1 Al py                20     -0.193023  1 Al py         
    34     -0.138512  1 Al dxz               12     -0.121079  1 Al pz         
     9     -0.080132  1 Al pz                46     -0.076053  2 O  pz         

 Vector   19  Occ=0.000000D+00  E= 1.094580D-01
              MO Center= -3.8D-01,  6.7D-01,  8.9D-03, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    19      4.611969  1 Al px                23     -3.842335  1 Al px         
     6     -3.092031  1 Al s                 20     -2.579278  1 Al py         
    24      2.390785  1 Al py                51      1.948972  2 O  s          
    69     -1.356823  3 H  s                 22      0.921429  1 Al s          
    70      0.428992  3 H  s                 37      0.330876  1 Al dzz        

 Vector   20  Occ=0.000000D+00  E= 1.566472D-01
              MO Center= -8.7D-01, -3.3D-01, -7.5D-03, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    19      4.139360  1 Al px                23     -4.109685  1 Al px         
     6     -3.071113  1 Al s                 69      2.272833  3 H  s          
    52      2.106806  2 O  px                22      1.710314  1 Al s          
    20      1.055285  1 Al py                24     -0.986536  1 Al py         
    70     -0.855436  3 H  s                 16      0.584630  1 Al px         

 Vector   21  Occ=0.000000D+00  E= 1.672275D-01
              MO Center= -8.3D-01,  5.6D-02,  1.6D-02, r^2= 7.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    54      1.640005  2 O  pz                25     -1.237983  1 Al pz         
    21      0.735667  1 Al pz                18     -0.558929  1 Al pz         
    50     -0.453626  2 O  pz                34      0.214344  1 Al dxz        
    46     -0.145874  2 O  pz                42     -0.128789  2 O  pz         
    19     -0.088308  1 Al px                23      0.088099  1 Al px         

 Vector   22  Occ=0.000000D+00  E= 1.676190D-01
              MO Center= -5.8D-01,  6.8D-01, -7.2D-03, r^2= 9.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    19      3.303508  1 Al px                23     -3.245292  1 Al px         
    70     -2.668942  3 H  s                 69      2.617315  3 H  s          
    22      2.155257  1 Al s                  6     -1.757951  1 Al s          
    53     -1.228564  2 O  py                47     -1.014303  2 O  s          
    51     -0.929656  2 O  s                 52     -0.846286  2 O  px         

 Vector   23  Occ=0.000000D+00  E= 2.203654D-01
              MO Center= -8.1D-01, -1.8D-01, -4.8D-03, r^2= 7.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69     -4.408255  3 H  s                 51      4.067086  2 O  s          
    53      3.796575  2 O  py                52     -2.046741  2 O  px         
    70     -1.943910  3 H  s                 20     -1.912352  1 Al py         
    24      1.531397  1 Al py                23     -1.411179  1 Al px         
    22      1.339869  1 Al s                 19      0.860024  1 Al px         

 Vector   24  Occ=0.000000D+00  E= 2.498373D-01
              MO Center=  8.6D-01, -7.3D-01, -1.0D-02, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      4.670469  1 Al s                 51      3.828210  2 O  s          
    22     -3.103302  1 Al s                 19      2.911946  1 Al px         
    20     -2.275897  1 Al py                 5     -2.115736  1 Al s          
    23     -1.675198  1 Al px                52      1.649122  2 O  px         
    24      1.621789  1 Al py                32     -1.597319  1 Al dxx        

 Vector   25  Occ=0.000000D+00  E= 2.544804D-01
              MO Center=  8.4D-01, -1.4D-01,  2.5D-03, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      6.572052  1 Al pz                25     -4.947000  1 Al pz         
    18     -1.676598  1 Al pz                54     -0.388413  2 O  pz         
    50      0.194773  2 O  pz                34      0.190550  1 Al dxz        
    15     -0.183043  1 Al pz                12      0.124737  1 Al pz         
     9      0.095119  1 Al pz                20     -0.089271  1 Al py         

 Vector   26  Occ=0.000000D+00  E= 2.639869D-01
              MO Center=  7.2D-01,  2.0D-01,  4.0D-03, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      5.878547  1 Al py                24     -4.670018  1 Al py         
    51      2.594950  2 O  s                  6      1.797683  1 Al s          
    22     -1.788604  1 Al s                 69     -1.775535  3 H  s          
    17     -1.653685  1 Al py                19      1.559667  1 Al px         
    70      1.093514  3 H  s                  5     -0.790533  1 Al s          

 Vector   27  Occ=0.000000D+00  E= 2.893833D-01
              MO Center=  1.0D-01, -5.4D-02, -7.1D-04, r^2= 7.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6     10.908106  1 Al s                 51     -9.809360  2 O  s          
    16     -3.706253  1 Al px                52     -3.693701  2 O  px         
    22     -2.015624  1 Al s                 19     -1.762536  1 Al px         
    47      1.053898  2 O  s                 69      1.025972  3 H  s          
    23      0.855022  1 Al px                37     -0.549117  1 Al dzz        

 Vector   28  Occ=0.000000D+00  E= 3.181118D-01
              MO Center=  8.4D-01, -3.4D-02,  1.2D-03, r^2= 8.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      7.577068  1 Al s                 19     -7.523932  1 Al px         
    23      5.580309  1 Al px                51     -4.507535  2 O  s          
    22     -2.262643  1 Al s                 20      2.077177  1 Al py         
    24     -1.689566  1 Al py                47      1.320884  2 O  s          
     5     -1.304634  1 Al s                 52     -1.196215  2 O  px         

 Vector   29  Occ=0.000000D+00  E= 3.274527D-01
              MO Center=  6.7D-01, -1.0D-01,  7.6D-06, r^2= 2.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    36      1.576874  1 Al dyz               21     -0.225055  1 Al pz         
    34      0.223283  1 Al dxz               30      0.209830  1 Al dyz        
    25      0.165235  1 Al pz                76      0.114291  3 H  pz         
    18      0.079452  1 Al pz                65      0.052800  2 O  dyz        
    50     -0.047477  2 O  pz                28      0.036914  1 Al dxz        

 Vector   30  Occ=0.000000D+00  E= 3.496297D-01
              MO Center=  6.2D-01, -1.1D-01, -2.2D-04, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      2.443966  2 O  s                  6     -2.180519  1 Al s          
    19      1.808619  1 Al px                23     -1.432672  1 Al px         
    69     -1.057663  3 H  s                 35      0.982932  1 Al dyy        
    22      0.856167  1 Al s                 47     -0.811501  2 O  s          
    53      0.691385  2 O  py                70     -0.601918  3 H  s          

 Vector   31  Occ=0.000000D+00  E= 4.013969D-01
              MO Center=  7.1D-01, -1.1D-01, -2.2D-04, r^2= 3.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    34      1.916197  1 Al dxz               21     -1.304790  1 Al pz         
    25      0.812696  1 Al pz                54      0.584681  2 O  pz         
    36     -0.313382  1 Al dyz               28      0.268230  1 Al dxz        
    50      0.198263  2 O  pz                76      0.090954  3 H  pz         
    15      0.088203  1 Al pz                46      0.075863  2 O  pz         

 Vector   32  Occ=0.000000D+00  E= 4.264853D-01
              MO Center=  1.9D-01,  1.5D-01,  2.6D-03, r^2= 5.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      5.388912  3 H  s                 51     -4.105590  2 O  s          
    53     -3.030878  2 O  py                33     -1.875625  1 Al dxy        
    20      1.614060  1 Al py                19      0.988758  1 Al px         
    24     -0.917045  1 Al py                52      0.886624  2 O  px         
    23     -0.810036  1 Al px                 6     -0.723130  1 Al s          

 Vector   33  Occ=0.000000D+00  E= 5.185463D-01
              MO Center= -1.1D+00,  7.9D-01,  9.2D-03, r^2= 4.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      3.868554  3 H  s                  6     -2.754092  1 Al s          
    19      2.220883  1 Al px                23     -2.058808  1 Al px         
    68     -1.804364  3 H  s                 70     -1.713903  3 H  s          
    22      1.480265  1 Al s                 52      1.179349  2 O  px         
    33      1.091009  1 Al dxy               51      0.525995  2 O  s          

 Vector   34  Occ=0.000000D+00  E= 6.600135D-01
              MO Center=  6.5D-01, -8.8D-02,  1.7D-04, r^2= 3.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      8.166927  1 Al s                 51     -8.140663  2 O  s          
    16     -5.090471  1 Al px                32      2.691111  1 Al dxx        
    52     -2.639481  2 O  px                47     -2.529396  2 O  s          
    19     -2.331368  1 Al px                48     -1.538665  2 O  px         
    23      1.496010  1 Al px                 5      1.439497  1 Al s          

 Vector   35  Occ=0.000000D+00  E= 6.945738D-01
              MO Center= -6.3D-01,  3.8D-01,  4.6D-03, r^2= 4.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      4.319776  2 O  s                 16      4.106196  1 Al px         
    32     -3.612677  1 Al dxx                6      2.863181  1 Al s          
    52      2.811692  2 O  px                37     -2.221101  1 Al dzz        
    47      2.181735  2 O  s                 22     -2.112883  1 Al s          
    35     -2.079908  1 Al dyy               20      1.513702  1 Al py         

 Vector   36  Occ=0.000000D+00  E= 7.121020D-01
              MO Center= -1.3D+00,  7.2D-01,  7.5D-03, r^2= 2.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    76      1.194958  3 H  pz                34     -0.651105  1 Al dxz        
    54     -0.628145  2 O  pz                18      0.584015  1 Al pz         
    21     -0.368122  1 Al pz                25      0.368839  1 Al pz         
    50     -0.351321  2 O  pz                36     -0.180588  1 Al dyz        
    46     -0.163610  2 O  pz                15     -0.159904  1 Al pz         

 Vector   37  Occ=0.000000D+00  E= 7.685441D-01
              MO Center=  3.2D-01, -7.6D-01, -1.1D-02, r^2= 5.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      6.726029  1 Al s                 20     -3.122405  1 Al py         
    32     -2.329142  1 Al dxx               35     -2.284943  1 Al dyy        
    24      2.164487  1 Al py                37     -2.166506  1 Al dzz        
    17      1.960271  1 Al py                22     -1.662518  1 Al s          
    47     -1.487769  2 O  s                  5      1.364109  1 Al s          

 Vector   38  Occ=0.000000D+00  E= 7.883244D-01
              MO Center=  6.8D-01, -1.1D-01,  1.2D-03, r^2= 4.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      4.701303  1 Al pz                25     -3.266796  1 Al pz         
    18     -3.008890  1 Al pz                15      1.934352  1 Al pz         
    12     -0.292418  1 Al pz                 9     -0.165577  1 Al pz         
    34      0.117858  1 Al dxz               50      0.112991  2 O  pz         
    63      0.112978  2 O  dxz               76      0.101233  3 H  pz         

 Vector   39  Occ=0.000000D+00  E= 8.009045D-01
              MO Center=  1.2D+00,  3.8D-01,  7.2D-03, r^2= 4.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      6.203452  1 Al s                 16     -2.700808  1 Al px         
    20      2.701264  1 Al py                19      2.145949  1 Al px         
    24     -1.901012  1 Al py                17     -1.761673  1 Al py         
    35     -1.660648  1 Al dyy               37     -1.646339  1 Al dzz        
    22     -1.533457  1 Al s                 23     -1.404516  1 Al px         

 Vector   40  Occ=0.000000D+00  E= 8.541145D-01
              MO Center= -7.3D-02,  1.5D-01,  2.0D-03, r^2= 4.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    19      2.637924  1 Al px                16     -1.822828  1 Al px         
    20     -1.815067  1 Al py                23     -1.744766  1 Al px         
    17      1.536243  1 Al py                24      1.224398  1 Al py         
    13      1.106618  1 Al px                14     -1.044919  1 Al py         
    68     -1.033791  3 H  s                 47      1.012136  2 O  s          

 Vector   41  Occ=0.000000D+00  E= 9.307665D-01
              MO Center= -7.2D-01,  3.7D-01,  4.0D-03, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      7.956145  2 O  s                 51     -4.531634  2 O  s          
     6      3.727071  1 Al s                 68     -2.806014  3 H  s          
    19     -2.483247  1 Al px                49      2.451916  2 O  py         
    43     -1.915662  2 O  s                 23      1.786084  1 Al px         
    75      1.408000  3 H  py                48     -1.389299  2 O  px         

 Vector   42  Occ=0.000000D+00  E= 9.533376D-01
              MO Center= -9.0D-01, -5.1D-01, -9.7D-03, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      3.139646  2 O  s                 51     -2.423911  2 O  s          
    49     -2.263299  2 O  py                43     -1.465692  2 O  s          
    68      1.323558  3 H  s                 64     -0.769852  2 O  dyy        
    75     -0.727363  3 H  py                61     -0.708108  2 O  dxx        
    66     -0.709614  2 O  dzz               69      0.693928  3 H  s          

 Vector   43  Occ=0.000000D+00  E= 9.979137D-01
              MO Center= -7.6D-01, -4.5D-02, -2.3D-03, r^2= 2.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    50      1.955285  2 O  pz                34      0.824213  1 Al dxz        
    46     -0.820599  2 O  pz                54     -0.737027  2 O  pz         
    21      0.412066  1 Al pz                18     -0.321242  1 Al pz         
    76     -0.303405  3 H  pz                28     -0.269058  1 Al dxz        
    42     -0.252848  2 O  pz                25     -0.117745  1 Al pz         

 Vector   44  Occ=0.000000D+00  E= 1.192657D+00
              MO Center= -6.4D-01,  9.4D-04, -1.4D-03, r^2= 2.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      5.759532  2 O  s                 48      3.754162  2 O  px         
    16      2.985176  1 Al px                 5     -2.437444  1 Al s          
    32     -2.257337  1 Al dxx               43     -1.892117  2 O  s          
    19     -1.825787  1 Al px                 6      1.351824  1 Al s          
    23      1.219549  1 Al px                61     -1.088825  2 O  dxx        

 Vector   45  Occ=0.000000D+00  E= 1.228637D+00
              MO Center=  4.7D-01, -8.6D-02, -2.7D-04, r^2= 2.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    28      1.672627  1 Al dxz               34     -1.501277  1 Al dxz        
    63     -0.716424  2 O  dxz               21      0.663745  1 Al pz         
    54     -0.578086  2 O  pz                30      0.393063  1 Al dyz        
    25     -0.340323  1 Al pz                50      0.189288  2 O  pz         
    15      0.162121  1 Al pz                36     -0.126885  1 Al dyz        

 Vector   46  Occ=0.000000D+00  E= 1.239229D+00
              MO Center=  1.1D-02,  1.4D-01,  1.9D-03, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.646389  3 H  s                 75     -1.017672  3 H  py         
    53     -0.854526  2 O  py                29     -0.828756  1 Al dyy        
    31      0.695551  1 Al dzz                6     -0.586671  1 Al s          
    16      0.581904  1 Al px                52      0.578287  2 O  px         
    20      0.495316  1 Al py                74      0.471649  3 H  px         

 Vector   47  Occ=0.000000D+00  E= 1.247640D+00
              MO Center=  6.9D-01, -1.4D-01, -1.7D-04, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    30      1.886714  1 Al dyz               36     -1.103943  1 Al dyz        
    28     -0.305099  1 Al dxz               34      0.268112  1 Al dxz        
    21     -0.215766  1 Al pz                63      0.202288  2 O  dxz        
    54      0.171359  2 O  pz                50     -0.169840  2 O  pz         
    76      0.115511  3 H  pz                25      0.112205  1 Al pz         

 Vector   48  Occ=0.000000D+00  E= 1.284939D+00
              MO Center=  1.5D-02,  1.7D-01,  2.4D-03, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      3.199712  3 H  s                 53     -1.820210  2 O  py         
    51     -1.372671  2 O  s                  6     -1.121210  1 Al s          
    27      1.032606  1 Al dxy               52      0.978528  2 O  px         
    33     -0.911156  1 Al dxy               20      0.801147  1 Al py         
    75     -0.795420  3 H  py                19      0.715558  1 Al px         

 Vector   49  Occ=0.000000D+00  E= 1.292159D+00
              MO Center=  3.5D-01,  1.2D-02,  9.6D-04, r^2= 2.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      4.670112  1 Al s                 51     -4.030096  2 O  s          
    19     -2.046941  1 Al px                 5      1.725733  1 Al s          
    47     -1.654962  2 O  s                 16     -1.524421  1 Al px         
    35     -1.386595  1 Al dyy               23      1.336182  1 Al px         
    26     -1.264039  1 Al dxx               37     -1.173899  1 Al dzz        

 Vector   50  Occ=0.000000D+00  E= 1.325784D+00
              MO Center= -2.0D-01,  2.1D-01,  2.6D-03, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      3.049085  1 Al s                 51     -2.771717  2 O  s          
    47      2.015154  2 O  s                 19     -1.470226  1 Al px         
    68     -1.407446  3 H  s                 75      1.373643  3 H  py         
    27      1.361311  1 Al dxy               33     -1.321432  1 Al dxy        
    23      1.159392  1 Al px                49      0.998254  2 O  py         

 Vector   51  Occ=0.000000D+00  E= 1.562355D+00
              MO Center= -7.1D-01,  1.3D-01,  3.5D-04, r^2= 1.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    65      1.336828  2 O  dyz               63      1.114594  2 O  dxz        
    28      0.692950  1 Al dxz               50      0.564641  2 O  pz         
    76     -0.435754  3 H  pz                18     -0.235591  1 Al pz         
    21      0.226766  1 Al pz                34      0.186835  1 Al dxz        
    36     -0.173170  1 Al dyz               25     -0.160833  1 Al pz         

 Vector   52  Occ=0.000000D+00  E= 1.702956D+00
              MO Center= -7.5D-01,  2.8D-01,  2.4D-03, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      2.168809  2 O  s                 51      2.026871  2 O  s          
    16      1.413471  1 Al px                48      1.302686  2 O  px         
    62      1.283755  2 O  dxy               32     -1.054481  1 Al dxx        
    69     -0.939931  3 H  s                 27      0.881656  1 Al dxy        
    74     -0.843850  3 H  px                66     -0.826875  2 O  dzz        

 Vector   53  Occ=0.000000D+00  E= 1.718292D+00
              MO Center= -8.4D-01,  1.4D-01,  1.6D-04, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    65     -1.429849  2 O  dyz               63      1.329028  2 O  dxz        
    76      0.735406  3 H  pz                28      0.704893  1 Al dxz        
    50     -0.259313  2 O  pz                15     -0.172707  1 Al pz         
    34     -0.143646  1 Al dxz               54     -0.120078  2 O  pz         
    21      0.078539  1 Al pz                18      0.066115  1 Al pz         

 Vector   54  Occ=0.000000D+00  E= 1.907960D+00
              MO Center=  7.6D-01, -1.2D-01, -1.5D-04, r^2= 3.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      8.542312  1 Al s                  6      7.107280  1 Al s          
    32     -4.044846  1 Al dxx               35     -3.863437  1 Al dyy        
    37     -3.859317  1 Al dzz                4     -3.011603  1 Al s          
    29     -2.864433  1 Al dyy               31     -2.878740  1 Al dzz        
    26     -2.507519  1 Al dxx               22     -1.935721  1 Al s          

 Vector   55  Occ=0.000000D+00  E= 2.179958D+00
              MO Center= -1.0D+00,  1.8D-01,  4.5D-04, r^2= 1.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      7.073718  3 H  s                 47     -4.744173  2 O  s          
    49     -3.994888  2 O  py                48      2.655385  2 O  px         
    75     -2.519833  3 H  py                62      1.654672  2 O  dxy        
    74      1.618781  3 H  px                64     -1.441344  2 O  dyy        
    69     -1.295959  3 H  s                  6      1.135046  1 Al s          

 Vector   56  Occ=0.000000D+00  E= 2.323550D+00
              MO Center= -5.9D-01,  8.7D-02, -4.1D-05, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      6.731026  2 O  s                  5     -1.819914  1 Al s          
    66     -1.701187  2 O  dzz               68     -1.705411  3 H  s          
    13      1.584052  1 Al px                51     -1.432249  2 O  s          
    43     -1.408326  2 O  s                 62     -1.287847  2 O  dxy        
     6      1.270696  1 Al s                 48      1.268701  2 O  px         

 Vector   57  Occ=0.000000D+00  E= 2.547161D+00
              MO Center= -1.2D+00,  6.4D-01,  6.7D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      1.992403  3 H  s                 69     -1.445048  3 H  s          
    67     -1.391307  3 H  s                  6      1.176256  1 Al s          
    61     -1.169333  2 O  dxx               47      0.930193  2 O  s          
    19     -0.852632  1 Al px                70      0.853853  3 H  s          
     5      0.800230  1 Al s                 23      0.785441  1 Al px         

 Vector   58  Occ=0.000000D+00  E= 3.047304D+00
              MO Center= -9.6D-01,  4.7D-02, -1.4D-03, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      8.102850  2 O  s                 64     -2.632316  2 O  dyy        
    51     -2.581536  2 O  s                 61     -2.344872  2 O  dxx        
    66     -2.344127  2 O  dzz               43     -1.169633  2 O  s          
    19     -1.102763  1 Al px                69      1.102091  3 H  s          
    16      1.043626  1 Al px                 6      0.959668  1 Al s          

 Vector   59  Occ=0.000000D+00  E= 3.678912D+00
              MO Center= -1.4D+00,  8.8D-01,  9.9D-03, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    73      1.240570  3 H  pz                76     -0.738261  3 H  pz         
    54      0.259586  2 O  pz                65     -0.210529  2 O  dyz        
    63      0.181002  2 O  dxz               46      0.169936  2 O  pz         
    42     -0.163125  2 O  pz                34      0.155539  1 Al dxz        
    18     -0.086883  1 Al pz                36      0.083081  1 Al dyz        

 Vector   60  Occ=0.000000D+00  E= 3.805203D+00
              MO Center= -1.3D+00,  8.5D-01,  9.4D-03, r^2= 6.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    71     -1.039674  3 H  px                 6      0.999784  1 Al s          
    51     -0.881206  2 O  s                  5      0.752034  1 Al s          
    72     -0.704418  3 H  py                74      0.680059  3 H  px         
    52     -0.667747  2 O  px                48     -0.581823  2 O  px         
    75      0.528559  3 H  py                19     -0.459689  1 Al px         

 Vector   61  Occ=0.000000D+00  E= 4.001942D+00
              MO Center= -1.3D+00,  6.5D-01,  6.7D-03, r^2= 9.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      1.645658  3 H  s                 47     -1.443926  2 O  s          
    72      1.028286  3 H  py                68     -0.883640  3 H  s          
    64      0.845180  2 O  dyy               62     -0.802027  2 O  dxy        
    71     -0.701794  3 H  px                 6     -0.667783  1 Al s          
    53     -0.656493  2 O  py                49      0.637375  2 O  py         

 Vector   62  Occ=0.000000D+00  E= 4.875010D+00
              MO Center= -9.4D-01,  6.6D-02, -1.1D-03, r^2= 5.8D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      1.545843  2 O  pz                42     -1.266342  2 O  pz         
    50     -1.010498  2 O  pz                54      0.337343  2 O  pz         
    21     -0.208711  1 Al pz                73     -0.200672  3 H  pz         
    76      0.172066  3 H  pz                34     -0.164843  1 Al dxz        
    18      0.124560  1 Al pz                25      0.073715  1 Al pz         

 Vector   63  Occ=0.000000D+00  E= 4.997406D+00
              MO Center= -9.1D-01,  8.3D-02, -7.9D-04, r^2= 6.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      2.082105  2 O  s                 48      1.612971  2 O  px         
    44     -1.449943  2 O  px                16      1.226083  1 Al px         
    40      1.108704  2 O  px                32     -1.032624  1 Al dxx        
    45     -0.774859  2 O  py                51      0.708733  2 O  s          
    41      0.609990  2 O  py                19     -0.592766  1 Al px         

 Vector   64  Occ=0.000000D+00  E= 5.647989D+00
              MO Center= -9.8D-01,  2.5D-01,  1.6D-03, r^2= 7.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    45      1.598437  2 O  py                68     -1.354791  3 H  s          
    41     -1.029584  2 O  py                62     -1.011650  2 O  dxy        
    44     -0.925144  2 O  px                64      0.798299  2 O  dyy        
    72      0.785804  3 H  py                47      0.666717  2 O  s          
     5      0.661140  1 Al s                 40      0.586316  2 O  px         

 Vector   65  Occ=0.000000D+00  E= 6.223471D+00
              MO Center=  6.6D-01, -1.1D-01, -1.3D-04, r^2= 9.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      4.705323  1 Al s                  6      3.105140  1 Al s          
     3     -2.577207  1 Al s                 26     -2.092663  1 Al dxx        
    29     -2.000505  1 Al dyy               31     -2.002803  1 Al dzz        
    35     -1.734270  1 Al dyy               37     -1.736382  1 Al dzz        
    32     -1.703477  1 Al dxx                4      1.489848  1 Al s          

 Vector   66  Occ=0.000000D+00  E= 6.646494D+00
              MO Center= -9.2D-01,  6.4D-02, -1.1D-03, r^2= 3.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    57      1.431547  2 O  dxz               59      1.339469  2 O  dyz        
    63     -0.715858  2 O  dxz               65     -0.684059  2 O  dyz        
    34     -0.168514  1 Al dxz               50     -0.146267  2 O  pz         
    18      0.117255  1 Al pz                76      0.110507  3 H  pz         
    21     -0.086341  1 Al pz                36      0.078403  1 Al dyz        

 Vector   67  Occ=0.000000D+00  E= 6.701645D+00
              MO Center= -9.1D-01,  7.1D-02, -9.8D-04, r^2= 3.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    56      1.287568  2 O  dxy               51     -0.827535  2 O  s          
    60     -0.827331  2 O  dzz               62     -0.696331  2 O  dxy        
    47     -0.661031  2 O  s                 58      0.612174  2 O  dyy        
     6      0.551861  1 Al s                  5      0.519992  1 Al s          
    66      0.511873  2 O  dzz               16     -0.399568  1 Al px         

 Vector   68  Occ=0.000000D+00  E= 6.738780D+00
              MO Center= -9.2D-01,  5.5D-02, -1.2D-03, r^2= 3.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    59     -1.450356  2 O  dyz               57      1.353214  2 O  dxz        
    65      0.847467  2 O  dyz               63     -0.779705  2 O  dxz        
    76     -0.210711  3 H  pz                28     -0.105058  1 Al dxz        
    34     -0.088129  1 Al dxz               21     -0.075714  1 Al pz         
    50      0.065177  2 O  pz                25      0.058833  1 Al pz         

 Vector   69  Occ=0.000000D+00  E= 7.082353D+00
              MO Center= -9.1D-01,  5.4D-02, -1.2D-03, r^2= 4.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    47      2.257581  2 O  s                 55     -1.079969  2 O  dxx        
    56      0.828012  2 O  dxy                5     -0.821510  1 Al s          
    66     -0.788113  2 O  dzz               48      0.758492  2 O  px         
    13      0.653373  1 Al px                60      0.649876  2 O  dzz        
    64     -0.651164  2 O  dyy               62     -0.622448  2 O  dxy        

 Vector   70  Occ=0.000000D+00  E= 7.199315D+00
              MO Center= -9.3D-01,  7.2D-02, -1.0D-03, r^2= 4.4D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    68      2.151108  3 H  s                 47     -1.914823  2 O  s          
    49     -1.434347  2 O  py                56     -1.304556  2 O  dxy        
    62      1.141243  2 O  dxy               48      1.085812  2 O  px         
    75     -0.965844  3 H  py                58      0.938014  2 O  dyy        
    64     -0.757119  2 O  dyy               74      0.536329  3 H  px         

 Vector   71  Occ=0.000000D+00  E= 7.750208D+00
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.286090  1 Al pz                21     -1.160417  1 Al pz         
     9     -1.151735  1 Al pz                15     -0.942605  1 Al pz         
    18      0.820271  1 Al pz                25      0.810731  1 Al pz         
    63      0.150673  2 O  dxz               57     -0.123891  2 O  dxz        
    65     -0.034455  2 O  dyz               59      0.028590  2 O  dyz        

 Vector   72  Occ=0.000000D+00  E= 7.763075D+00
              MO Center=  7.1D-01, -1.2D-01, -2.5D-04, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.269816  1 Al py                 8     -1.134822  1 Al py         
    20     -1.128272  1 Al py                14     -0.943415  1 Al py         
    17      0.823654  1 Al py                24      0.789238  1 Al py         
    62      0.236781  2 O  dxy               16      0.217238  1 Al px         
    10      0.206019  1 Al px                56     -0.189317  2 O  dxy        

 Vector   73  Occ=0.000000D+00  E= 7.982589D+00
              MO Center=  7.2D-01, -1.2D-01, -2.2D-04, r^2= 4.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13     -1.347390  1 Al px                10      1.329366  1 Al px         
     7     -1.140236  1 Al px                19     -0.983773  1 Al px         
    16      0.933427  1 Al px                23      0.711941  1 Al px         
     5      0.697414  1 Al s                 47     -0.583783  2 O  s          
    48     -0.404088  2 O  px                51      0.345755  2 O  s          

 Vector   74  Occ=0.000000D+00  E= 1.744924D+01
              MO Center= -9.3D-01,  5.2D-02, -1.3D-03, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      7.888486  2 O  s                 47      5.423394  2 O  s          
    55     -3.302081  2 O  dxx               60     -3.311967  2 O  dzz        
    58     -3.291672  2 O  dyy               61     -2.590869  2 O  dxx        
    64     -2.594116  2 O  dyy               66     -2.570093  2 O  dzz        
    39     -1.983765  2 O  s                 51     -1.590370  2 O  s          

 Vector   75  Occ=0.000000D+00  E= 6.610249D+01
              MO Center= -9.3D-01,  5.2D-02, -1.3D-03, r^2= 4.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      5.396706  2 O  s                 47      5.293355  2 O  s          
    39     -4.293437  2 O  s                 38      2.702282  2 O  s          
    64     -2.313243  2 O  dyy               55     -2.300669  2 O  dxx        
    60     -2.307373  2 O  dzz               58     -2.292688  2 O  dyy        
    61     -2.297630  2 O  dxx               66     -2.270463  2 O  dzz        

 Vector   76  Occ=0.000000D+00  E= 1.219829D+02
              MO Center=  7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.6D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      1.879380  1 Al s                  1     -1.562652  1 Al s          
     3     -1.398321  1 Al s                  5      0.927535  1 Al s          
     4      0.673654  1 Al s                  6      0.614905  1 Al s          
    26     -0.445187  1 Al dxx               29     -0.428193  1 Al dyy        
    31     -0.428284  1 Al dzz               32     -0.356162  1 Al dxx        


 center of mass
 --------------
 x =   0.14192475 y =  -0.06344208 z =  -0.00061697

 moments of inertia (a.u.)
 ------------------
           4.644942160016          16.180944297741           0.003395763637
          16.180944297741         105.654263693521          -0.032330490132
           0.003395763637          -0.032330490132         110.298271435605

     Multipole analysis of the density
     ---------------------------------

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0      2.000000    -10.000000    -10.000000     22.000000

     1   1 0 0      4.502955      1.691263      1.691263      1.120430
     1   0 1 0     -0.038102      0.184132      0.184132     -0.406366
     1   0 0 1      0.009147      0.006315      0.006315     -0.003483

     2   2 0 0     -0.948838    -28.424351    -28.424351     55.899865
     2   1 1 0     -3.270850      3.595827      3.595827    -10.462505
     2   1 0 1     -0.032950     -0.001616     -0.001616     -0.029717
     2   0 2 0     -5.556819     -4.738094     -4.738094      3.919369
     2   0 1 1      0.023818     -0.005271     -0.005271      0.034359
     2   0 0 2     -7.689518     -3.844978     -3.844978      0.000439


 Task  times  cpu:        4.0s     wall:        4.2s


                                NWChem Input Module
                                -------------------



  Limits (a.u.) specified for the density plot:
  ---------------------------------------------

        From        To      # of spacings
X   -28.34590    28.34590        96
Y   -28.34590    28.34590        96
Z   -28.34590    28.34590        96

  Total number of grid points =                912673

  1-st set of MOs      : dft-pbe-Al1H1O1-85021.movecs
  Output is written to : homo-restricted.cube
  Type of picture      : ORBITAL VIEW
  Format used          : Gaussian9x Cube
  Spin                 : ALPHA   
  The orbital  10 is plotted
  max element   0.57277850277151710     

 Task  times  cpu:        0.9s     wall:        0.9s


                                NWChem Input Module
                                -------------------



  Limits (a.u.) specified for the density plot:
  ---------------------------------------------

        From        To      # of spacings
X   -28.34590    28.34590        96
Y   -28.34590    28.34590        96
Z   -28.34590    28.34590        96

  Total number of grid points =                912673

  1-st set of MOs      : dft-pbe-Al1H1O1-85021.movecs
  Output is written to : lumo-restricted.cube
  Type of picture      : ORBITAL VIEW
  Format used          : Gaussian9x Cube
  Spin                 : ALPHA   
  The orbital  11 is plotted
  max element   0.25451024239375181     

 Task  times  cpu:        0.8s     wall:        0.8s


                                NWChem Input Module
                                -------------------


 Summary of allocated global arrays
-----------------------------------
  No active global arrays



                         GA Statistics for process    0
                         ------------------------------

       create   destroy   get      put      acc     scatter   gather  read&inc
calls: 4089     4089     2.54e+06 2.30e+04 2.66e+04    0        0     4.23e+04 
number of processes/call 1.01e+00 1.48e+00 1.25e+00 0.00e+00 0.00e+00
bytes total:             9.12e+08 5.11e+07 2.22e+08 0.00e+00 0.00e+00 3.39e+05
bytes remote:            4.66e+08 2.10e+07 6.65e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 453840 bytes

MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:

	allocation statistics:
					      heap	     stack
					      ----	     -----
	current number of blocks	         0	         0
	maximum number of blocks	        24	        55
	current total bytes		         0	         0
	maximum total bytes		     80152	  32968728
	maximum total K-bytes		        81	     32969
	maximum total M-bytes		         1	        33


                                     CITATION
                                     --------
                Please cite the following reference when publishing
                           results obtained with NWChem:

                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
                        E. Apra, T.L. Windus, W.A. de Jong
                 "NWChem: a comprehensive and scalable open-source
                  solution for large scale molecular simulations"
                      Comput. Phys. Commun. 181, 1477 (2010)
                           doi:10.1016/j.cpc.2010.04.018

                                      AUTHORS
                                      -------
          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
    S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
      Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
      T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
        P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
       M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein,
    D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                               A. T. Wong, Z. Zhang.

 Total times  cpu:      123.1s     wall:      133.8s


# MYMACHINENAME: Eric Bylaska - we29676.emsl.pnl.gov :MYMACHINENAME