Source

quixote-client / src / test / resources / uk / ac / cam / ch / wwmm / quixote / client / cv5056.log

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 argument  1 = cv5056.nw



============================== echo of input deck ==============================
echo

start molecule

title "Crystal Structure Molecule"
charge 0

geometry units angstroms print xyz autosym
   O        7.67239        3.41791        6.86107
   N        7.89932        3.08958        4.65125
   H        7.80169        3.39944        3.85499
   N        6.48235        5.55898        4.20495
   H        6.79899        5.25187        3.46604
   C        7.45162        3.79970        5.68697
   C        6.69784        5.01562        5.44627
   O        8.10865       -0.41600        5.41505
   O       11.17304        2.38892        2.37968
   C        7.52111        0.72784        5.12940
   C        6.01003        5.79584        6.35146
   H        5.97484        5.66878        7.27179
   C        8.54667        1.80906        4.83727
   H        9.13510        1.88145        5.61830
   C       10.67521        2.29118        3.58640
   C        9.41568        1.47675        3.62788
   H        9.64788        0.53450        3.65190
   H        8.90729        1.63710        2.81754
   O        6.35305        0.88651        5.14028
   O       11.19503        2.75559        4.55904
   C        5.37498        6.81475        5.62977
   H        4.83142        7.48304        5.98132
   C        5.69954        6.64463        4.32082
   H        5.42512        7.19135        3.61965
   C        7.25284       -1.55464        5.69491
   H        6.68465       -1.35305        6.44125
   H        7.79553       -2.31974        5.90275
   H        6.71367       -1.74706        4.92405
   C       12.44576        3.09095        2.25363
   H       12.40706        3.91256        2.74669
   H       12.61639        3.27879        1.32877
   H       13.15029        2.53965        2.60349
end

basis
  * library 6-31G**
end

dft
  xc b3lyp
  mult 1
end

task dft energy
================================================================================


                                         
                                         


              Northwest Computational Chemistry Package (NWChem) 6.0
              ------------------------------------------------------


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

                              Copyright (c) 1994-2010
                       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      = unobtanium.local
    program       = ../bin/nwchem
    date          = Wed Mar 30 07:09:30 2011

    compiled      = Thu_Sep_23_10:06:43_2010
    source        = /Users/d3p852/Documents/nwchem-6.0
    nwchem branch = 6.0
    input         = cv5056.nw
    prefix        = molecule.
    data base     = ./molecule.db
    status        = startup
    nproc         =        1
    time left     =     -1s



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

    heap     =   13107201 doubles =    100.0 Mbytes
    stack    =   13107201 doubles =    100.0 Mbytes
    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
    total    =   52428802 doubles =    400.0 Mbytes
    verify   = yes
    hardfail = no 


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

  0 permanent = .
  0 scratch   = .




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


                            Crystal Structure Molecule
                            --------------------------

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

 C1  symmetry detected

          ------
          auto-z
          ------


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

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

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 O                    8.0000    -0.89219967     1.23894737     1.67663111
    2 N                    7.0000     0.00034724     0.32254667    -0.16895065
    3 H                    1.0000     0.50188158     0.41944594    -0.86079504
    4 N                    7.0000     1.00746575     2.92344532    -0.89418342
    5 H                    1.0000     1.31724478     2.31888455    -1.42249077
    6 C                    6.0000    -0.24879859     1.37629889     0.60883740
    7 C                    6.0000     0.22293231     2.68786166     0.20652499
    8 O                    8.0000    -2.56148486    -2.18346956     0.10160354
    9 O                    8.0000     2.48730618    -2.83261689    -0.64662777
   10 C                    6.0000    -2.01905537    -1.04179940    -0.26924495
   11 C                    6.0000    -0.06468040     3.91518564     0.76522846
   12 H                    1.0000    -0.57778977     4.06651300     1.52562882
   13 C                    6.0000    -0.55394365    -0.98106141     0.12560752
   14 H                    1.0000    -0.49999283    -1.11747786     1.09513209
   15 C                    6.0000     1.59135477    -2.29454409     0.14160424
   16 C                    6.0000     0.27634671    -2.07115254    -0.54562399
   17 H                    1.0000    -0.22717402    -2.90108891    -0.54445569
   18 H                    1.0000     0.43902399    -1.82340833    -1.46919442
   19 O                    8.0000    -2.61398132    -0.17498167    -0.80248866
   20 O                    8.0000     1.78233159    -2.05510890     1.29837418
   21 C                    6.0000     0.55854251     4.89132699    -0.02283487
   22 H                    1.0000     0.52677196     5.81142263     0.11159373
   23 C                    6.0000     1.21691815     4.24442320    -1.02067609
   24 H                    1.0000     1.72969925     4.65016515    -1.68270138
   25 C                    6.0000    -3.95843441    -2.39780023    -0.22979912
   26 H                    1.0000    -4.49218249    -1.70717696     0.16851518
   27 H                    1.0000    -4.23942529    -3.25334097     0.10513681
   28 H                    1.0000    -4.06793706    -2.37800810    -1.18351414
   29 C                    6.0000     3.77226531    -3.16674739    -0.04182386
   30 H                    1.0000     4.08165689    -2.42436519     0.48047334
   31 H                    1.0000     4.40885585    -3.36164899    -0.73213563
   32 H                    1.0000     3.66821696    -3.93597066     0.52400803

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

      O                 15.994910
      N                 14.003070
      H                  1.007825
      C                 12.000000


 Effective nuclear repulsion energy (a.u.)    1347.9017579518

            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     6                       1.25420
    2 Stretch                  2     3                       0.85999
    3 Stretch                  2     6                       1.33320
    4 Stretch                  2    13                       1.44686
    5 Stretch                  4     5                       0.86056
    6 Stretch                  4     7                       1.37206
    7 Stretch                  4    23                       1.34345
    8 Stretch                  6     7                       1.45072
    9 Stretch                  7    11                       1.37884
   10 Stretch                  8    10                       1.31726
   11 Stretch                  8    25                       1.45163
   12 Stretch                  9    15                       1.30903
   13 Stretch                  9    29                       1.45896
   14 Stretch                 10    13                       1.51860
   15 Stretch                 10    19                       1.17884
   16 Stretch                 11    12                       0.92973
   17 Stretch                 11    21                       1.40082
   18 Stretch                 13    14                       0.98056
   19 Stretch                 13    16                       1.52585
   20 Stretch                 15    16                       1.50048
   21 Stretch                 15    20                       1.19663
   22 Stretch                 16    17                       0.97074
   23 Stretch                 16    18                       0.96996
   24 Stretch                 21    22                       0.93041
   25 Stretch                 21    23                       1.35928
   26 Stretch                 23    24                       0.93051
   27 Stretch                 25    26                       0.95943
   28 Stretch                 25    27                       0.96077
   29 Stretch                 25    28                       0.96018
   30 Stretch                 29    30                       0.95898
   31 Stretch                 29    31                       0.95904
   32 Stretch                 29    32                       0.96057
   33 Bend                     1     6     2               120.39785
   34 Bend                     1     6     7               120.12734
   35 Bend                     2     6     7               119.47359
   36 Bend                     2    13    10               110.65303
   37 Bend                     2    13    14               107.79199
   38 Bend                     2    13    16               110.22211
   39 Bend                     3     2     6               119.29214
   40 Bend                     3     2    13               119.25650
   41 Bend                     4     7     6               124.30754
   42 Bend                     4     7    11               106.94777
   43 Bend                     4    23    21               108.86408
   44 Bend                     4    23    24               125.56695
   45 Bend                     5     4     7               125.28922
   46 Bend                     5     4    23               125.22887
   47 Bend                     6     2    13               121.45135
   48 Bend                     6     7    11               128.64817
   49 Bend                     7     4    23               109.48190
   50 Bend                     7    11    12               126.25657
   51 Bend                     7    11    21               107.42803
   52 Bend                     8    10    13               111.02321
   53 Bend                     8    10    19               123.83697
   54 Bend                     8    25    26               109.53013
   55 Bend                     8    25    27               109.47136
   56 Bend                     8    25    28               109.47906
   57 Bend                     9    15    16               112.65901
   58 Bend                     9    15    20               123.71803
   59 Bend                     9    29    30               109.42862
   60 Bend                     9    29    31               109.43698
   61 Bend                     9    29    32               109.40173
   62 Bend                    10     8    25               117.38514
   63 Bend                    10    13    14               107.73425
   64 Bend                    10    13    16               112.45933
   65 Bend                    11    21    22               126.34442
   66 Bend                    11    21    23               107.26769
   67 Bend                    12    11    21               126.31539
   68 Bend                    13    10    19               125.10670
   69 Bend                    13    16    15               112.44336
   70 Bend                    13    16    17               109.14822
   71 Bend                    13    16    18               109.12649
   72 Bend                    14    13    16               107.79579
   73 Bend                    15     9    29               116.57261
   74 Bend                    15    16    17               109.07149
   75 Bend                    15    16    18               109.09548
   76 Bend                    16    15    20               123.56137
   77 Bend                    17    16    18               107.84903
   78 Bend                    21    23    24               125.56894
   79 Bend                    22    21    23               126.38786
   80 Bend                    26    25    27               109.48464
   81 Bend                    26    25    28               109.51652
   82 Bend                    27    25    28               109.34545
   83 Bend                    30    29    31               109.58457
   84 Bend                    30    29    32               109.51476
   85 Bend                    31    29    32               109.46049
   86 Torsion                  1     6     2     3        -174.56520
   87 Torsion                  1     6     2    13           5.40092
   88 Torsion                  1     6     7     4         175.49286
   89 Torsion                  1     6     7    11          -8.55722
   90 Torsion                  2     6     7     4          -4.90768
   91 Torsion                  2     6     7    11         171.04224
   92 Torsion                  2    13    10     8        -174.50333
   93 Torsion                  2    13    10    19           3.46499
   94 Torsion                  2    13    16    15          73.91275
   95 Torsion                  2    13    16    17        -164.91234
   96 Torsion                  2    13    16    18         -47.27745
   97 Torsion                  3     2     6     7           5.83645
   98 Torsion                  3     2    13    10        -103.14128
   99 Torsion                  3     2    13    14         139.28851
  100 Torsion                  3     2    13    16          21.88368
  101 Torsion                  4     7    11    12        -179.80734
  102 Torsion                  4     7    11    21           0.16787
  103 Torsion                  4    23    21    11           1.05088
  104 Torsion                  4    23    21    22        -178.89211
  105 Torsion                  5     4     7     6          -2.78168
  106 Torsion                  5     4     7    11        -179.47590
  107 Torsion                  5     4    23    21         178.99199
  108 Torsion                  5     4    23    24          -1.06914
  109 Torsion                  6     2    13    10          76.89259
  110 Torsion                  6     2    13    14         -40.67763
  111 Torsion                  6     2    13    16        -158.08246
  112 Torsion                  6     7     4    23         177.17754
  113 Torsion                  6     7    11    12           3.68927
  114 Torsion                  6     7    11    21        -176.33552
  115 Torsion                  7     4    23    21          -0.96727
  116 Torsion                  7     4    23    24         178.97160
  117 Torsion                  7     6     2    13        -174.19743
  118 Torsion                  7    11    21    22         179.19849
  119 Torsion                  7    11    21    23          -0.74453
  120 Torsion                  8    10    13    14         -56.89772
  121 Torsion                  8    10    13    16          61.74905
  122 Torsion                  9    15    16    13        -156.79316
  123 Torsion                  9    15    16    17          81.98803
  124 Torsion                  9    15    16    18         -35.58522
  125 Torsion                 10     8    25    26         -58.94629
  126 Torsion                 10     8    25    27        -178.99893
  127 Torsion                 10     8    25    28          61.15017
  128 Torsion                 10    13    16    15        -162.10037
  129 Torsion                 10    13    16    17         -40.92546
  130 Torsion                 10    13    16    18          76.70943
  131 Torsion                 11     7     4    23           0.48333
  132 Torsion                 11    21    23    24        -178.88799
  133 Torsion                 12    11    21    22          -0.82632
  134 Torsion                 12    11    21    23         179.23066
  135 Torsion                 13    10     8    25        -178.93890
  136 Torsion                 13    16    15    20          25.96955
  137 Torsion                 14    13    10    19         121.07060
  138 Torsion                 14    13    16    15         -43.48972
  139 Torsion                 14    13    16    17          77.68518
  140 Torsion                 14    13    16    18        -164.67992
  141 Torsion                 15     9    29    30         -47.10082
  142 Torsion                 15     9    29    31        -167.19257
  143 Torsion                 15     9    29    32          72.88394
  144 Torsion                 16    13    10    19        -120.28263
  145 Torsion                 16    15     9    29        -176.18052
  146 Torsion                 17    16    15    20         -95.24926
  147 Torsion                 18    16    15    20         147.17749
  148 Torsion                 19    10     8    25           3.06209
  149 Torsion                 20    15     9    29           1.05173
  150 Torsion                 22    21    23    24           1.16903


            XYZ format geometry
            -------------------
    32
 geometry
 O                    -0.89219967     1.23894737     1.67663111
 N                     0.00034724     0.32254667    -0.16895065
 H                     0.50188158     0.41944594    -0.86079504
 N                     1.00746575     2.92344532    -0.89418342
 H                     1.31724478     2.31888455    -1.42249077
 C                    -0.24879859     1.37629889     0.60883740
 C                     0.22293231     2.68786166     0.20652499
 O                    -2.56148486    -2.18346956     0.10160354
 O                     2.48730618    -2.83261689    -0.64662777
 C                    -2.01905537    -1.04179940    -0.26924495
 C                    -0.06468040     3.91518564     0.76522846
 H                    -0.57778977     4.06651300     1.52562882
 C                    -0.55394365    -0.98106141     0.12560752
 H                    -0.49999283    -1.11747786     1.09513209
 C                     1.59135477    -2.29454409     0.14160424
 C                     0.27634671    -2.07115254    -0.54562399
 H                    -0.22717402    -2.90108891    -0.54445569
 H                     0.43902399    -1.82340833    -1.46919442
 O                    -2.61398132    -0.17498167    -0.80248866
 O                     1.78233159    -2.05510890     1.29837418
 C                     0.55854251     4.89132699    -0.02283487
 H                     0.52677196     5.81142263     0.11159373
 C                     1.21691815     4.24442320    -1.02067609
 H                     1.72969925     4.65016515    -1.68270138
 C                    -3.95843441    -2.39780023    -0.22979912
 H                    -4.49218249    -1.70717696     0.16851518
 H                    -4.23942529    -3.25334097     0.10513681
 H                    -4.06793706    -2.37800810    -1.18351414
 C                     3.77226531    -3.16674739    -0.04182386
 H                     4.08165689    -2.42436519     0.48047334
 H                     4.40885585    -3.36164899    -0.73213563
 H                     3.66821696    -3.93597066     0.52400803

 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |  angstroms
 ------------------------------------------------------------------------------
    3 H                |   2 N                |     1.62514  |     0.85999
    5 H                |   4 N                |     1.62622  |     0.86056
    6 C                |   1 O                |     2.37009  |     1.25420
    6 C                |   2 N                |     2.51938  |     1.33320
    7 C                |   4 N                |     2.59282  |     1.37206
    7 C                |   6 C                |     2.74146  |     1.45072
   10 C                |   8 O                |     2.48926  |     1.31726
   11 C                |   7 C                |     2.60563  |     1.37884
   12 H                |  11 C                |     1.75693  |     0.92973
   13 C                |   2 N                |     2.73416  |     1.44686
   13 C                |  10 C                |     2.86974  |     1.51860
   14 H                |  13 C                |     1.85299  |     0.98056
   15 C                |   9 O                |     2.47371  |     1.30903
   16 C                |  13 C                |     2.88345  |     1.52585
   16 C                |  15 C                |     2.83549  |     1.50048
   17 H                |  16 C                |     1.83443  |     0.97074
   18 H                |  16 C                |     1.83296  |     0.96996
   19 O                |  10 C                |     2.22768  |     1.17884
   20 O                |  15 C                |     2.26130  |     1.19663
   21 C                |  11 C                |     2.64717  |     1.40082
   22 H                |  21 C                |     1.75821  |     0.93041
   23 C                |   4 N                |     2.53875  |     1.34345
   23 C                |  21 C                |     2.56866  |     1.35928
   24 H                |  23 C                |     1.75841  |     0.93051
   25 C                |   8 O                |     2.74319  |     1.45163
   26 H                |  25 C                |     1.81306  |     0.95943
   27 H                |  25 C                |     1.81560  |     0.96077
   28 H                |  25 C                |     1.81449  |     0.96018
   29 C                |   9 O                |     2.75703  |     1.45896
   30 H                |  29 C                |     1.81222  |     0.95898
   31 H                |  29 C                |     1.81233  |     0.95904
   32 H                |  29 C                |     1.81522  |     0.96057
 ------------------------------------------------------------------------------
                         number of included internuclear distances:         32
 ==============================================================================



 ==============================================================================
                                 internuclear angles
 ------------------------------------------------------------------------------
        center 1       |       center 2       |       center 3       |  degrees
 ------------------------------------------------------------------------------
    3 H                |   2 N                |   6 C                |   119.29
    3 H                |   2 N                |  13 C                |   119.26
    6 C                |   2 N                |  13 C                |   121.45
    5 H                |   4 N                |   7 C                |   125.29
    5 H                |   4 N                |  23 C                |   125.23
    7 C                |   4 N                |  23 C                |   109.48
    1 O                |   6 C                |   2 N                |   120.40
    1 O                |   6 C                |   7 C                |   120.13
    2 N                |   6 C                |   7 C                |   119.47
    4 N                |   7 C                |   6 C                |   124.31
    4 N                |   7 C                |  11 C                |   106.95
    6 C                |   7 C                |  11 C                |   128.65
   10 C                |   8 O                |  25 C                |   117.39
   15 C                |   9 O                |  29 C                |   116.57
    8 O                |  10 C                |  13 C                |   111.02
    8 O                |  10 C                |  19 O                |   123.84
   13 C                |  10 C                |  19 O                |   125.11
    7 C                |  11 C                |  12 H                |   126.26
    7 C                |  11 C                |  21 C                |   107.43
   12 H                |  11 C                |  21 C                |   126.32
    2 N                |  13 C                |  10 C                |   110.65
    2 N                |  13 C                |  14 H                |   107.79
    2 N                |  13 C                |  16 C                |   110.22
   10 C                |  13 C                |  14 H                |   107.73
   10 C                |  13 C                |  16 C                |   112.46
   14 H                |  13 C                |  16 C                |   107.80
    9 O                |  15 C                |  16 C                |   112.66
    9 O                |  15 C                |  20 O                |   123.72
   16 C                |  15 C                |  20 O                |   123.56
   13 C                |  16 C                |  15 C                |   112.44
   13 C                |  16 C                |  17 H                |   109.15
   13 C                |  16 C                |  18 H                |   109.13
   15 C                |  16 C                |  17 H                |   109.07
   15 C                |  16 C                |  18 H                |   109.10
   17 H                |  16 C                |  18 H                |   107.85
   11 C                |  21 C                |  22 H                |   126.34
   11 C                |  21 C                |  23 C                |   107.27
   22 H                |  21 C                |  23 C                |   126.39
    4 N                |  23 C                |  21 C                |   108.86
    4 N                |  23 C                |  24 H                |   125.57
   21 C                |  23 C                |  24 H                |   125.57
    8 O                |  25 C                |  26 H                |   109.53
    8 O                |  25 C                |  27 H                |   109.47
    8 O                |  25 C                |  28 H                |   109.48
   26 H                |  25 C                |  27 H                |   109.48
   26 H                |  25 C                |  28 H                |   109.52
   27 H                |  25 C                |  28 H                |   109.35
    9 O                |  29 C                |  30 H                |   109.43
    9 O                |  29 C                |  31 H                |   109.44
    9 O                |  29 C                |  32 H                |   109.40
   30 H                |  29 C                |  31 H                |   109.58
   30 H                |  29 C                |  32 H                |   109.51
   31 H                |  29 C                |  32 H                |   109.46
 ------------------------------------------------------------------------------
                            number of included internuclear angles:         53
 ==============================================================================



  library name resolved from: environment
  library file name is: </Users/marcus/build/nwchem-6.0-binary/usr.local.lib.nwchem/libraries/>
  


 Summary of "ao basis" -> "" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 *                          6-31G**                   on all atoms 



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


                            Crystal Structure Molecule


                      Basis "ao basis" -> "ao basis" (cartesian)
                      -----
  O (Oxygen)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  5.48467170E+03  0.001831
  1 S  8.25234950E+02  0.013950
  1 S  1.88046960E+02  0.068445
  1 S  5.29645000E+01  0.232714
  1 S  1.68975700E+01  0.470193
  1 S  5.79963530E+00  0.358521

  2 S  1.55396160E+01 -0.110778
  2 S  3.59993360E+00 -0.148026
  2 S  1.01376180E+00  1.130767

  3 P  1.55396160E+01  0.070874
  3 P  3.59993360E+00  0.339753
  3 P  1.01376180E+00  0.727159

  4 S  2.70005800E-01  1.000000

  5 P  2.70005800E-01  1.000000

  6 D  8.00000000E-01  1.000000

  N (Nitrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  4.17351100E+03  0.001835
  1 S  6.27457900E+02  0.013995
  1 S  1.42902100E+02  0.068587
  1 S  4.02343300E+01  0.232241
  1 S  1.28202100E+01  0.469070
  1 S  4.39043700E+00  0.360455

  2 S  1.16263580E+01 -0.114961
  2 S  2.71628000E+00 -0.169118
  2 S  7.72218000E-01  1.145852

  3 P  1.16263580E+01  0.067580
  3 P  2.71628000E+00  0.323907
  3 P  7.72218000E-01  0.740895

  4 S  2.12031300E-01  1.000000

  5 P  2.12031300E-01  1.000000

  6 D  8.00000000E-01  1.000000

  H (Hydrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  1.87311370E+01  0.033495
  1 S  2.82539370E+00  0.234727
  1 S  6.40121700E-01  0.813757

  2 S  1.61277800E-01  1.000000

  3 P  1.10000000E+00  1.000000

  C (Carbon)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  3.04752490E+03  0.001835
  1 S  4.57369510E+02  0.014037
  1 S  1.03948690E+02  0.068843
  1 S  2.92101550E+01  0.232184
  1 S  9.28666300E+00  0.467941
  1 S  3.16392700E+00  0.362312

  2 S  7.86827240E+00 -0.119332
  2 S  1.88128850E+00 -0.160854
  2 S  5.44249300E-01  1.143456

  3 P  7.86827240E+00  0.068999
  3 P  1.88128850E+00  0.316424
  3 P  5.44249300E-01  0.744308

  4 S  1.68714400E-01  1.000000

  5 P  1.68714400E-01  1.000000

  6 D  8.00000000E-01  1.000000



 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 O                          6-31G**                  6       15   3s2p1d
 N                          6-31G**                  6       15   3s2p1d
 H                          6-31G**                  3        5   2s1p
 C                          6-31G**                  6       15   3s2p1d


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :    32
          No. of electrons :   134
           Alpha electrons :    67
            Beta electrons :    67
          Charge           :     0
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations:  30
          AO basis - number of functions:   340
                     number of shells:   150
          Convergence on energy requested: 1.00D-06
          Convergence on density requested: 1.00D-05
          Convergence on gradient requested: 5.00D-04

              XC Information
              --------------
                         B3LYP Method XC Potential
                     Hartree-Fock (Exact) Exchange  0.200          
                        Slater Exchange Functional  0.800 local    
                    Becke 1988 Exchange Functional  0.720 non-local
              Lee-Yang-Parr Correlation Functional  0.810          
                  VWN I RPA Correlation Functional  0.190 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.
          ---              ---------- --------- --------- ---------
          O                   0.60       49          14.0       434
          N                   0.65       49          13.0       434
          H                   0.35       45          14.0       434
          C                   0.70       49          15.0       434
          Grid pruning is: on 
          Number of quadrature shells:  1512
          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         30 iters            30 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:        -903.59728883

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

 Total energy =    -916.369997
 1-e energy   =   -3908.774424
 2-e energy   =    1644.502670
 HOMO         =      -0.241388
 LUMO         =      -0.014936

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

 Integral file          = ./molecule.aoints.0
 Record size in doubles =  65536        No. of integs per rec  =  32766
 Max. records in memory =      0        Max. records in file   = 198241
 No. of bits per label  =     16        No. of bits per value  =     64


 #quartets = 1.665D+07 #integrals = 3.296D+08 #direct =  0.0% #cached =100.0%


 Grid_pts file          = ./molecule.gridpts.0
 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
 Max. records in memory =    236        Max. recs in file   =   1006239


           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       10.17            10171197
          Stack Space remaining (MW):       13.10            13104666

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1   -912.5584160716 -2.26D+03  1.27D-02  4.41D+00   183.7
 d= 0,ls=0.0,diis     2   -911.3876158464  1.17D+00  1.00D-02  1.62D+01   243.9
 d= 0,ls=0.0,diis     3   -912.9609529727 -1.57D+00  2.24D-03  5.44D-01   304.5
 d= 0,ls=0.0,diis     4   -912.9930559884 -3.21D-02  9.89D-04  2.20D-01   364.5
 d= 0,ls=0.0,diis     5   -913.0130148153 -2.00D-02  2.65D-04  1.08D-02   424.9
 d= 0,ls=0.0,diis     6   -913.0138805885 -8.66D-04  9.51D-05  2.04D-03   485.0
 d= 0,ls=0.0,diis     7   -913.0140524228 -1.72D-04  2.83D-05  1.94D-04   545.5
 d= 0,ls=0.0,diis     8   -913.0140698269 -1.74D-05  8.91D-06  1.25D-05   606.1
 d= 0,ls=0.0,diis     9   -913.0140711125 -1.29D-06  3.31D-06  1.37D-06   666.0
 d= 0,ls=0.0,diis    10   -913.0140712640 -1.51D-07  8.65D-07  1.28D-07   726.6


         Total DFT energy =     -913.014071263966
      One electron energy =    -3922.155349447330
           Coulomb energy =     1783.945947863737
    Exchange-Corr. energy =     -122.706427632152
 Nuclear repulsion energy =     1347.901757951779

 Numeric. integr. density =      134.000039492564

     Total iterative time =    706.0s



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

 Vector   18  Occ=2.000000D+00  E=-1.014954D+01
              MO Center=  5.6D-01,  4.9D+00, -1.9D-02, r^2= 3.9D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   241      0.989862  21 C  s         

 Vector   19  Occ=2.000000D+00  E=-1.123753D+00
              MO Center=  2.2D+00, -2.6D+00, -5.1D-02, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   106     -0.366645   9 O  s               102     -0.358056   9 O  s         
   172     -0.229821  15 C  s               227     -0.200086  20 O  s         
   231     -0.184350  20 O  s               101      0.165153   9 O  s         

 Vector   20  Occ=2.000000D+00  E=-1.114986D+00
              MO Center= -2.5D+00, -1.5D+00, -2.2D-01, r^2= 1.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    91     -0.341994   8 O  s                87     -0.340261   8 O  s         
   117     -0.236297  10 C  s               212     -0.223830  19 O  s         
   216     -0.210090  19 O  s                86      0.156523   8 O  s         

 Vector   21  Occ=2.000000D+00  E=-1.026843D+00
              MO Center= -2.3D-01, -9.0D-01,  1.6D-01, r^2= 7.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   227      0.218350  20 O  s               231      0.215906  20 O  s         
    91     -0.206156   8 O  s               212      0.197170  19 O  s         
   216      0.196209  19 O  s                87     -0.178967   8 O  s         
   106     -0.175397   9 O  s               102     -0.158492   9 O  s         

 Vector   22  Occ=2.000000D+00  E=-1.024900D+00
              MO Center=  4.1D-01, -1.7D+00,  2.5D-01, r^2= 6.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   231      0.296173  20 O  s               227      0.292051  20 O  s         
   106     -0.230689   9 O  s               102     -0.200625   9 O  s         
   216     -0.199016  19 O  s               212     -0.193727  19 O  s         
    91      0.187160   8 O  s               175      0.181285  15 C  pz        
    87      0.158378   8 O  s         

 Vector   23  Occ=2.000000D+00  E=-1.017232D+00
              MO Center= -7.6D-01,  7.8D-01,  2.0D-02, r^2= 5.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   216      0.221016  19 O  s                 6     -0.220963   1 O  s         
   212      0.216307  19 O  s                41     -0.201040   4 N  s         
     2     -0.187275   1 O  s                57     -0.176240   6 C  s         
    37     -0.168157   4 N  s                91     -0.160782   8 O  s         
    17     -0.153905   2 N  s         

 Vector   24  Occ=2.000000D+00  E=-9.966019D-01
              MO Center=  5.0D-01,  2.5D+00, -3.0D-01, r^2= 3.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    41      0.368897   4 N  s                37      0.312186   4 N  s         
     6     -0.175708   1 O  s                 2     -0.175061   1 O  s         
    36     -0.158952   4 N  s         

 Vector   25  Occ=2.000000D+00  E=-9.361237D-01
              MO Center= -3.2D-01,  5.8D-01,  4.4D-01, r^2= 2.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      0.346998   2 N  s                 6     -0.309856   1 O  s         
     2     -0.290462   1 O  s                17      0.286304   2 N  s         
    60     -0.170398   6 C  pz        

 Vector   26  Occ=2.000000D+00  E=-8.274003D-01
              MO Center=  1.8D-01, -1.5D+00, -2.4D-01, r^2= 4.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   187     -0.263881  16 C  s               191     -0.205760  16 C  s         
   152     -0.180790  13 C  s         

 Vector   27  Occ=2.000000D+00  E=-8.004749D-01
              MO Center=  6.0D-01,  3.7D+00, -2.0D-01, r^2= 2.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   242     -0.239731  21 C  s               132     -0.229538  11 C  s         
    41      0.202448   4 N  s                37      0.181244   4 N  s         
    51      0.171194   5 H  s         

 Vector   28  Occ=2.000000D+00  E=-7.816827D-01
              MO Center=  8.8D-01, -2.4D+00, -1.3D-01, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   312     -0.261567  29 C  s               316     -0.183738  29 C  s         
   282      0.177985  25 C  s               103     -0.172928   9 O  px        

 Vector   29  Occ=2.000000D+00  E=-7.605886D-01
              MO Center= -1.4D+00, -1.8D+00, -1.8D-01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   282      0.278118  25 C  s               286      0.198018  25 C  s         
   312      0.164559  29 C  s         

 Vector   30  Occ=2.000000D+00  E=-7.470573D-01
              MO Center=  8.6D-01,  1.9D+00, -2.9D-01, r^2= 9.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    72     -0.241664   7 C  s               262      0.227882  23 C  s         
    76     -0.166399   7 C  s         

 Vector   31  Occ=2.000000D+00  E=-6.994375D-01
              MO Center= -1.3D-01, -8.7D-01, -1.8D-01, r^2= 9.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   152     -0.229728  13 C  s               156     -0.203021  13 C  s         
   187      0.165797  16 C  s               191      0.153618  16 C  s         

 Vector   32  Occ=2.000000D+00  E=-6.443201D-01
              MO Center=  1.9D-01,  2.2D+00, -8.4D-02, r^2= 5.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    57      0.183706   6 C  s                20      0.176697   2 N  pz        
   132     -0.173808  11 C  s               262      0.153786  23 C  s         
    39      0.152625   4 N  py        

 Vector   33  Occ=2.000000D+00  E=-6.292468D-01
              MO Center=  3.8D-01,  2.8D+00, -2.6D-01, r^2= 6.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    39     -0.231550   4 N  py               40     -0.177163   4 N  pz        
   242      0.175820  21 C  s                51      0.172511   5 H  s         

 Vector   34  Occ=2.000000D+00  E=-6.022273D-01
              MO Center=  3.8D-01, -6.3D-01, -1.5D-01, r^2= 9.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      0.231721   2 N  pz               59     -0.175668   6 C  py        
   103     -0.164636   9 O  px        

 Vector   35  Occ=2.000000D+00  E=-5.888851D-01
              MO Center=  4.2D-01, -1.9D+00, -1.7D-01, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   103     -0.236100   9 O  px              106     -0.163762   9 O  s         
    89      0.155039   8 O  py        

 Vector   36  Occ=2.000000D+00  E=-5.884044D-01
              MO Center=  3.7D-01,  3.5D+00, -5.5D-02, r^2= 5.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   132     -0.180268  11 C  s               242      0.179324  21 C  s         
    75     -0.176071   7 C  pz               40      0.170186   4 N  pz        
   265      0.167217  23 C  pz              146     -0.155273  12 H  s         

 Vector   37  Occ=2.000000D+00  E=-5.724516D-01
              MO Center= -1.8D-01,  6.0D-01, -1.5D-01, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    59      0.223977   6 C  py              264      0.157181  23 C  py        
    19     -0.155953   2 N  py        

 Vector   38  Occ=2.000000D+00  E=-5.439358D-01
              MO Center= -2.7D-01, -1.8D+00, -1.2D-01, r^2= 6.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    89     -0.196340   8 O  py              173      0.185692  15 C  px        
   118      0.180606  10 C  px              190     -0.170345  16 C  pz        
   155     -0.154372  13 C  pz        

 Vector   39  Occ=2.000000D+00  E=-5.236775D-01
              MO Center=  3.7D-01, -1.8D+00, -2.0D-01, r^2= 6.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   190      0.180817  16 C  pz              104     -0.164321   9 O  py        
   189     -0.153728  16 C  py              314     -0.153543  29 C  py        

 Vector   40  Occ=2.000000D+00  E=-5.108252D-01
              MO Center=  9.0D-01, -2.3D+00, -2.3D-01, r^2= 9.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   105     -0.229011   9 O  pz              315     -0.201202  29 C  pz        
   313      0.177118  29 C  px              331      0.151101  31 H  s         

 Vector   41  Occ=2.000000D+00  E=-5.063768D-01
              MO Center=  1.6D+00, -1.8D+00, -8.1D-02, r^2= 9.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   314      0.290056  29 C  py              104      0.205559   9 O  py        
   154     -0.171865  13 C  py        

 Vector   42  Occ=2.000000D+00  E=-4.994545D-01
              MO Center= -2.9D+00, -2.0D+00, -2.4D-01, r^2= 4.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   285      0.304671  25 C  pz               90      0.250074   8 O  pz        
   296      0.166770  26 H  s               306     -0.165291  28 H  s         
   284      0.153403  25 C  py               94      0.152958   8 O  pz        
   120      0.151231  10 C  pz        

 Vector   43  Occ=2.000000D+00  E=-4.802566D-01
              MO Center=  7.5D-01,  1.6D+00, -2.8D-01, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   264     -0.232216  23 C  py               39      0.221302   4 N  py        
    61      0.217418   6 C  s               276     -0.170770  24 H  s         
   136     -0.164719  11 C  s               277     -0.154583  24 H  s         
    59      0.152684   6 C  py        

 Vector   44  Occ=2.000000D+00  E=-4.770118D-01
              MO Center=  1.2D+00, -1.4D+00,  3.9D-01, r^2= 7.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   231     -0.328449  20 O  s               230     -0.296905  20 O  pz        
   103      0.207754   9 O  px              227     -0.169358  20 O  s         
   175      0.167222  15 C  pz              172      0.152207  15 C  s         

 Vector   45  Occ=2.000000D+00  E=-4.694285D-01
              MO Center= -1.4D+00, -1.8D+00, -2.4D-01, r^2= 9.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    88     -0.258067   8 O  px              284      0.233046  25 C  py        
   216     -0.217930  19 O  s               301     -0.162671  27 H  s         
   283      0.151274  25 C  px        

 Vector   46  Occ=2.000000D+00  E=-4.570095D-01
              MO Center=  2.9D-01,  3.2D+00,  5.7D-02, r^2= 6.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   244     -0.244174  21 C  py              135     -0.225072  11 C  pz        
    40     -0.200746   4 N  pz              146     -0.164314  12 H  s         
    75      0.156382   7 C  pz               39     -0.153896   4 N  py        
    51      0.150940   5 H  s         

 Vector   47  Occ=2.000000D+00  E=-4.533214D-01
              MO Center= -3.9D-01, -4.1D-01, -2.3D-01, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   216     -0.233999  19 O  s               214     -0.200794  19 O  py        
   315      0.151876  29 C  pz              244     -0.151650  21 C  py        
   215      0.151474  19 O  pz        

 Vector   48  Occ=2.000000D+00  E=-4.470462D-01
              MO Center=  1.5D-01, -1.0D+00,  3.8D-02, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   284     -0.188205  25 C  py               19     -0.187261   2 N  py        
   314      0.181183  29 C  py              154      0.166451  13 C  py        
   230      0.164097  20 O  pz              189     -0.159444  16 C  py        

 Vector   49  Occ=2.000000D+00  E=-4.384303D-01
              MO Center= -4.7D-03, -8.0D-01, -1.7D-01, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   214      0.191164  19 O  py              315      0.165135  29 C  pz        
   173     -0.158932  15 C  px              285     -0.151876  25 C  pz        
   188      0.150680  16 C  px        

 Vector   50  Occ=2.000000D+00  E=-4.270504D-01
              MO Center= -1.1D+00, -1.4D+00, -2.2D-01, r^2= 8.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   120     -0.205227  10 C  pz              215     -0.200692  19 O  pz        
   190      0.197850  16 C  pz              285      0.194214  25 C  pz        
   155     -0.178325  13 C  pz        

 Vector   51  Occ=2.000000D+00  E=-4.243337D-01
              MO Center=  1.0D-01,  1.7D+00, -3.4D-01, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    38      0.276445   4 N  px               40      0.181904   4 N  pz        
    42      0.179872   4 N  px               73      0.166551   7 C  px        

 Vector   52  Occ=2.000000D+00  E=-4.047347D-01
              MO Center=  7.3D-01,  2.0D+00,  2.2D-01, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    74     -0.219243   7 C  py              244     -0.207108  21 C  py        
   134      0.193133  11 C  py              135      0.171693  11 C  pz        
   257     -0.170058  22 H  s               266      0.169837  23 C  s         
    76     -0.161680   7 C  s               265      0.161496  23 C  pz        
   147      0.158629  12 H  s               229     -0.157270  20 O  py        

 Vector   53  Occ=2.000000D+00  E=-3.956313D-01
              MO Center=  1.1D+00, -3.1D-01,  6.6D-02, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   229     -0.213411  20 O  py              104     -0.181064   9 O  py        
   174     -0.179831  15 C  py              189      0.177170  16 C  py        
   135     -0.156361  11 C  pz              314      0.153809  29 C  py        
   265     -0.150168  23 C  pz        

 Vector   54  Occ=2.000000D+00  E=-3.861083D-01
              MO Center= -4.8D-01,  1.6D+00,  3.5D-01, r^2= 9.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.252483   1 O  pz              134     -0.190974  11 C  py        
   245     -0.182914  21 C  pz                6      0.154150   1 O  s         

 Vector   55  Occ=2.000000D+00  E=-3.808928D-01
              MO Center= -7.6D-01,  5.9D-01,  4.3D-01, r^2= 7.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3     -0.272646   1 O  px               60     -0.262847   6 C  pz        
    18     -0.191921   2 N  px                6      0.181086   1 O  s         
    38      0.165823   4 N  px                7     -0.159785   1 O  px        
     5      0.152550   1 O  pz        

 Vector   56  Occ=2.000000D+00  E=-3.752856D-01
              MO Center=  1.0D-02,  2.2D+00,  4.1D-01, r^2= 8.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   134      0.258414  11 C  py                5      0.217264   1 O  pz        
    74     -0.211052   7 C  py              245      0.179025  21 C  pz        
    59      0.172285   6 C  py              244     -0.168791  21 C  py        
   154      0.159360  13 C  py                6      0.159169   1 O  s         
   243     -0.155503  21 C  px        

 Vector   57  Occ=2.000000D+00  E=-3.707983D-01
              MO Center=  1.1D-01, -1.6D+00,  9.9D-02, r^2= 9.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   105      0.281800   9 O  pz              230      0.203097  20 O  pz        
   109      0.183337   9 O  pz                5      0.174260   1 O  pz        
    90      0.159718   8 O  pz               91      0.154638   8 O  s         
   175     -0.152307  15 C  pz              315     -0.151425  29 C  pz        
   106     -0.150490   9 O  s         

 Vector   58  Occ=2.000000D+00  E=-3.668848D-01
              MO Center=  6.3D-01, -1.4D+00, -3.4D-02, r^2= 8.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   105      0.287216   9 O  pz              106     -0.195706   9 O  s         
   109      0.188758   9 O  pz              155      0.183335  13 C  pz        
   188      0.170984  16 C  px                5     -0.160049   1 O  pz        
   315     -0.156502  29 C  pz        

 Vector   59  Occ=2.000000D+00  E=-3.532454D-01
              MO Center= -1.5D+00, -7.7D-01,  1.1D-01, r^2= 7.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    88      0.237958   8 O  px               89     -0.217213   8 O  py        
    91      0.194357   8 O  s               214     -0.191854  19 O  py        
    58     -0.173576   6 C  px                3     -0.153487   1 O  px        
   283     -0.152041  25 C  px               93     -0.151712   8 O  py        
    92      0.150329   8 O  px        

 Vector   60  Occ=2.000000D+00  E=-3.147146D-01
              MO Center=  2.2D+00, -2.5D+00,  2.6D-01, r^2= 2.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   104     -0.435794   9 O  py              229      0.373235  20 O  py        
   108     -0.331130   9 O  py              233      0.264498  20 O  py        
   103     -0.160490   9 O  px              228      0.151970  20 O  px        

 Vector   61  Occ=2.000000D+00  E=-3.062434D-01
              MO Center= -2.7D+00, -1.4D+00, -2.8D-01, r^2= 2.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    90     -0.434260   8 O  pz              215      0.351262  19 O  pz        
    94     -0.328513   8 O  pz              219      0.251734  19 O  pz        
    89     -0.196556   8 O  py              214      0.160629  19 O  py        

 Vector   62  Occ=2.000000D+00  E=-2.791521D-01
              MO Center=  1.4D+00, -2.0D+00,  7.9D-01, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   228      0.529552  20 O  px              232      0.363335  20 O  px        
   229     -0.220076  20 O  py              105     -0.203299   9 O  pz        
   191      0.189855  16 C  s               109     -0.172574   9 O  pz        
   233     -0.151178  20 O  py        

 Vector   63  Occ=2.000000D+00  E=-2.726494D-01
              MO Center= -1.9D+00, -5.5D-01, -4.2D-01, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   213     -0.451257  19 O  px              217     -0.305414  19 O  px        
   214     -0.302972  19 O  py               89     -0.215442   8 O  py        
   218     -0.213139  19 O  py               93     -0.174786   8 O  py        
   156      0.161496  13 C  s               153     -0.159999  13 C  px        

 Vector   64  Occ=2.000000D+00  E=-2.529997D-01
              MO Center=  7.4D-03,  2.4D+00,  1.7D-01, r^2= 5.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    38     -0.229386   4 N  px               18     -0.226923   2 N  px        
   133      0.213436  11 C  px               22     -0.213322   2 N  px        
     3      0.206115   1 O  px              243      0.198009  21 C  px        
    42     -0.196703   4 N  px               40     -0.160989   4 N  pz        
    20     -0.157554   2 N  pz              137      0.152568  11 C  px        

 Vector   65  Occ=2.000000D+00  E=-2.446357D-01
              MO Center= -6.5D-02,  2.1D+00,  2.7D-01, r^2= 5.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18     -0.268518   2 N  px                3      0.259512   1 O  px        
    22     -0.238104   2 N  px               38      0.200034   4 N  px        
   243     -0.198615  21 C  px               20     -0.198036   2 N  pz        
     7      0.182509   1 O  px               24     -0.172202   2 N  pz        
    42      0.165331   4 N  px              133     -0.164008  11 C  px        

 Vector   66  Occ=2.000000D+00  E=-2.320498D-01
              MO Center= -7.4D-01,  1.3D+00,  1.4D+00, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     4      0.597270   1 O  py                8      0.416921   1 O  py        
    21      0.308622   2 N  s                76     -0.290334   7 C  s         
    63      0.150934   6 C  py        

 Vector   67  Occ=2.000000D+00  E=-2.123165D-01
              MO Center=  4.0D-01,  3.3D+00,  3.3D-02, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    73     -0.297154   7 C  px              263      0.279217  23 C  px        
    77     -0.230832   7 C  px              267      0.226361  23 C  px        
    75     -0.213855   7 C  pz                3      0.200520   1 O  px        
   265      0.200323  23 C  pz              133     -0.174577  11 C  px        
   269      0.156707  23 C  pz        

 Vector   68  Occ=0.000000D+00  E=-7.445897D-03
              MO Center=  1.4D-01,  2.4D+00,  2.5D-01, r^2= 4.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    58      0.285618   6 C  px              137     -0.257329  11 C  px        
    42     -0.254253   4 N  px              267      0.247617  23 C  px        
    77      0.247039   7 C  px               62      0.234670   6 C  px        
     3     -0.232656   1 O  px                7     -0.230294   1 O  px        
   133     -0.209124  11 C  px              263      0.202647  23 C  px        

 Vector   69  Occ=0.000000D+00  E= 1.314454D-02
              MO Center=  8.4D-01, -1.9D+00,  1.3D-01, r^2= 4.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   174      0.438079  15 C  py              178      0.398643  15 C  py        
   202      0.384160  17 H  s               233     -0.319001  20 O  py        
   193      0.314354  16 C  py              229     -0.303662  20 O  py        
   156     -0.286450  13 C  s               207     -0.242771  18 H  s         
   191      0.227690  16 C  s               159      0.213534  13 C  pz        

 Vector   70  Occ=0.000000D+00  E= 2.969444D-02
              MO Center= -1.2D+00, -1.2D+00, -2.4D-01, r^2= 5.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   191     -0.517483  16 C  s               120     -0.426374  10 C  pz        
   124     -0.410631  10 C  pz              176      0.370980  15 C  s         
   219      0.305458  19 O  pz              215      0.303727  19 O  pz        
   178      0.244552  15 C  py              167      0.233454  14 H  s         
   174      0.230322  15 C  py              121      0.205417  10 C  s         

 Vector   71  Occ=0.000000D+00  E= 7.064671D-02
              MO Center=  1.0D+00,  9.9D-01, -1.4D+00, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    52     -1.309631   5 H  s                32     -1.228196   3 H  s         
    21      0.985704   2 N  s                41      0.973045   4 N  s         
   191      0.543964  16 C  s               207     -0.543135  18 H  s         
    24     -0.415837   2 N  pz               44     -0.388079   4 N  pz        
    43     -0.372447   4 N  py              194     -0.315859  16 C  pz        

 Vector   72  Occ=0.000000D+00  E= 7.352643D-02
              MO Center=  6.0D-01,  4.0D+00, -2.1D-01, r^2= 4.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   247      0.539020  21 C  px              267     -0.470705  23 C  px        
   249      0.374374  21 C  pz              269     -0.339108  23 C  pz        
   243      0.335286  21 C  px              137     -0.283959  11 C  px        
   263     -0.282827  23 C  px               42      0.245301   4 N  px        
   245      0.230675  21 C  pz              139     -0.216264  11 C  pz        

 Vector   73  Occ=0.000000D+00  E= 1.014043D-01
              MO Center=  1.4D+00, -2.6D+00, -2.3D-01, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   191      1.044677  16 C  s               106      1.002993   9 O  s         
   317      0.726615  29 C  px              202     -0.560146  17 H  s         
    91      0.540618   8 O  s               207     -0.514763  18 H  s         
   176     -0.498396  15 C  s               319      0.482099  29 C  pz        
   287     -0.474037  25 C  px              107      0.330386   9 O  px        

 Vector   74  Occ=0.000000D+00  E= 1.047360D-01
              MO Center= -4.8D-01, -2.2D+00, -2.2D-01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    91     -0.838132   8 O  s               156     -0.799813  13 C  s         
   287      0.745782  25 C  px              106      0.646208   9 O  s         
   316     -0.593634  29 C  s               121      0.521873  10 C  s         
   317      0.495549  29 C  px              207      0.484044  18 H  s         
   202      0.408626  17 H  s               191     -0.400678  16 C  s         

 Vector   75  Occ=0.000000D+00  E= 1.268428D-01
              MO Center=  1.6D+00, -2.2D+00, -1.8D-01, r^2= 1.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   316      2.268323  29 C  s               337     -1.093718  32 H  s         
   327     -0.928443  30 H  s               332     -0.917618  31 H  s         
   286      0.907867  25 C  s               191      0.692829  16 C  s         
    52      0.682539   5 H  s               176     -0.657875  15 C  s         
   207     -0.561988  18 H  s                41     -0.549895   4 N  s         

 Vector   76  Occ=0.000000D+00  E= 1.356986D-01
              MO Center= -2.1D+00, -2.0D+00, -1.9D-01, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   286      2.472933  25 C  s               316     -1.304967  29 C  s         
   307     -1.191763  28 H  s               297     -1.102612  26 H  s         
   302     -1.007776  27 H  s               337      0.625080  32 H  s         
   332      0.544055  31 H  s               327      0.535832  30 H  s         
   121     -0.498044  10 C  s               216      0.380417  19 O  s         

 Vector   77  Occ=0.000000D+00  E= 1.390654D-01
              MO Center= -6.9D-01,  1.3D+00,  2.5D-01, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   286      1.273826  25 C  s               307     -0.617393  28 H  s         
   297     -0.470998  26 H  s               207      0.461124  18 H  s         
    77     -0.448039   7 C  px               62      0.445902   6 C  px        
   302     -0.445734  27 H  s               191     -0.384110  16 C  s         
   137      0.381752  11 C  px               58      0.338309   6 C  px        

 Vector   78  Occ=0.000000D+00  E= 1.401235D-01
              MO Center=  8.9D-01, -9.8D-01, -7.7D-01, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   316      1.477916  29 C  s               207      1.358410  18 H  s         
   191     -1.008630  16 C  s               337     -0.845481  32 H  s         
    52     -0.813684   5 H  s               194      0.748218  16 C  pz        
    41      0.706936   4 N  s               332     -0.622192  31 H  s         
    32      0.607586   3 H  s               327     -0.576487  30 H  s         

 Vector   79  Occ=0.000000D+00  E= 1.646534D-01
              MO Center=  8.2D-01,  2.9D+00, -8.9D-01, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   277      1.824736  24 H  s               266     -1.649981  23 C  s         
   246     -1.106125  21 C  s               257      1.040589  22 H  s         
   191     -0.978277  16 C  s               202      0.955898  17 H  s         
   269      0.617631  23 C  pz              147      0.478327  12 H  s         
   267     -0.452135  23 C  px               32     -0.431804   3 H  s         

 Vector   80  Occ=0.000000D+00  E= 1.688514D-01
              MO Center=  1.6D-01, -8.2D-01, -5.2D-01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   202      1.487389  17 H  s               277     -1.008938  24 H  s         
   286      0.807238  25 C  s               266      0.792883  23 C  s         
   191     -0.785644  16 C  s               207     -0.729043  18 H  s         
    21     -0.627543   2 N  s               156      0.536388  13 C  s         
   193      0.531174  16 C  py              192      0.519204  16 C  px        

 Vector   81  Occ=0.000000D+00  E= 1.801618D-01
              MO Center=  2.5D+00, -2.4D+00, -3.4D-01, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   332      1.847892  31 H  s               156      1.060087  13 C  s         
   319      1.018358  29 C  pz              327     -0.877840  30 H  s         
   176     -0.876628  15 C  s               191     -0.852387  16 C  s         
   167     -0.720600  14 H  s               192      0.609542  16 C  px        
   317     -0.530036  29 C  px              337     -0.518067  32 H  s         

 Vector   82  Occ=0.000000D+00  E= 1.869839D-01
              MO Center= -9.8D-01, -2.6D+00, -1.3D-02, r^2= 1.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   302      1.706636  27 H  s               332     -1.070222  31 H  s         
   288      0.877223  25 C  py              121     -0.867964  10 C  s         
   156      0.788676  13 C  s               337      0.656212  32 H  s         
   319     -0.639193  29 C  pz              192      0.624201  16 C  px        
   191     -0.585551  16 C  s               158     -0.578952  13 C  py        

 Vector   83  Occ=0.000000D+00  E= 1.929556D-01
              MO Center= -1.5D+00, -2.2D+00, -3.5D-02, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   302      1.461325  27 H  s               307     -1.201245  28 H  s         
   167      1.180520  14 H  s               156     -1.136102  13 C  s         
   288      0.800169  25 C  py              332      0.792290  31 H  s         
   289     -0.735354  25 C  pz              337     -0.691846  32 H  s         
   191      0.590864  16 C  s               207     -0.582522  18 H  s         

 Vector   84  Occ=0.000000D+00  E= 1.974575D-01
              MO Center=  3.6D-01,  4.5D+00, -1.3D-01, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   257      2.328286  22 H  s               246     -1.750759  21 C  s         
   277     -1.379436  24 H  s               248     -1.318111  21 C  py        
   136     -1.092627  11 C  s               266      0.889508  23 C  s         
    41      0.886871   4 N  s               147      0.840626  12 H  s         
   268      0.836451  23 C  py               21     -0.676465   2 N  s         

 Vector   85  Occ=0.000000D+00  E= 1.976396D-01
              MO Center=  2.2D+00, -2.1D+00,  3.1D-01, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   327     -1.731690  30 H  s               337      1.474440  32 H  s         
   318      1.260295  29 C  py              297     -0.823537  26 H  s         
   277      0.570005  24 H  s               288      0.426030  25 C  py        
   307      0.423628  28 H  s               193      0.407164  16 C  py        
   159      0.392255  13 C  pz              191      0.385118  16 C  s         

 Vector   86  Occ=0.000000D+00  E= 2.032481D-01
              MO Center= -1.6D+00, -1.4D+00,  4.9D-02, r^2= 1.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   297     -1.707897  26 H  s               307      1.040425  28 H  s         
   327      0.918158  30 H  s               337     -0.883216  32 H  s         
   289      0.818294  25 C  pz              288      0.773034  25 C  py        
   277      0.707452  24 H  s               136      0.684848  11 C  s         
   318     -0.665365  29 C  py              167     -0.526688  14 H  s         

 Vector   87  Occ=0.000000D+00  E= 2.090584D-01
              MO Center= -9.4D-01,  6.0D-01, -1.6D-01, r^2= 1.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   136     -1.239238  11 C  s               147      1.172788  12 H  s         
   307      1.000213  28 H  s                21      0.943678   2 N  s         
   277     -0.927896  24 H  s               297     -0.831736  26 H  s         
    41     -0.779018   4 N  s                52      0.750924   5 H  s         
   156     -0.734469  13 C  s                32     -0.677046   3 H  s         

 Vector   88  Occ=0.000000D+00  E= 2.232579D-01
              MO Center= -3.1D-02,  1.0D+00, -4.4D-02, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   147     -1.490814  12 H  s               207     -1.000096  18 H  s         
   121     -0.893213  10 C  s               257      0.849739  22 H  s         
    41      0.806162   4 N  s               202      0.804715  17 H  s         
   139      0.794200  11 C  pz              268      0.757512  23 C  py        
   246     -0.742531  21 C  s               192      0.704375  16 C  px        

 Vector   89  Occ=0.000000D+00  E= 2.262624D-01
              MO Center= -2.1D-01,  1.8D+00,  6.6D-01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   147      1.871837  12 H  s               167     -1.011698  14 H  s         
   257     -0.990761  22 H  s               139     -0.990147  11 C  pz        
   136     -0.950715  11 C  s               156      0.949021  13 C  s         
   248      0.877400  21 C  py              266      0.819005  23 C  s         
   202      0.793817  17 H  s                78     -0.704052   7 C  py        

 Vector   90  Occ=0.000000D+00  E= 2.327413D-01
              MO Center= -1.1D-01, -4.1D-01, -1.5D-01, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   176      1.236992  15 C  s               192     -0.961012  16 C  px        
   167     -0.941627  14 H  s               193      0.934032  16 C  py        
   159      0.894160  13 C  pz              257      0.883902  22 H  s         
   147     -0.822621  12 H  s               248     -0.771495  21 C  py        
    21      0.715000   2 N  s               177     -0.694001  15 C  px        

 Vector   91  Occ=0.000000D+00  E= 2.425555D-01
              MO Center=  5.4D-01,  3.2D+00, -2.7D-01, r^2= 8.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   268     -1.192493  23 C  py               43     -0.931415   4 N  py        
   138     -0.859064  11 C  py              257      0.810751  22 H  s         
   248     -0.767781  21 C  py               41     -0.762215   4 N  s         
   167      0.754375  14 H  s               246      0.707185  21 C  s         
   277      0.641605  24 H  s               159     -0.615291  13 C  pz        

 Vector   92  Occ=0.000000D+00  E= 2.530396D-01
              MO Center=  1.3D-01,  3.2D-01, -2.5D-01, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   121      1.445994  10 C  s               176     -0.980038  15 C  s         
    52      0.913185   5 H  s                32     -0.855086   3 H  s         
   147     -0.834378  12 H  s                21      0.775636   2 N  s         
   139      0.723902  11 C  pz              248     -0.610175  21 C  py        
   136     -0.581691  11 C  s               156     -0.556950  13 C  s         

 Vector   93  Occ=0.000000D+00  E= 2.694896D-01
              MO Center=  5.5D-01, -7.3D-01, -3.9D-01, r^2= 8.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   176     -1.937908  15 C  s               191      1.812615  16 C  s         
   156     -1.246425  13 C  s               157     -0.993963  13 C  px        
   193      0.883772  16 C  py              192      0.752748  16 C  px        
   194      0.702351  16 C  pz              266     -0.684534  23 C  s         
   202      0.580285  17 H  s               121     -0.550624  10 C  s         

 Vector   94  Occ=0.000000D+00  E= 2.856026D-01
              MO Center= -7.9D-01, -4.5D-01, -1.5D-01, r^2= 7.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   121     -2.034249  10 C  s                61     -0.973695   6 C  s         
   194      0.811696  16 C  pz              207      0.800671  18 H  s         
   157     -0.787548  13 C  px               32     -0.698470   3 H  s         
   158      0.694013  13 C  py              176     -0.677941  15 C  s         
   216      0.570203  19 O  s                52      0.566374   5 H  s         

 Vector   95  Occ=0.000000D+00  E= 3.052259D-01
              MO Center=  7.1D-01, -1.1D+00,  2.2D-01, r^2= 9.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   231      1.515365  20 O  s               176     -1.321558  15 C  s         
   179     -1.187723  15 C  pz               76     -1.141312   7 C  s         
   177     -1.027559  15 C  px               61      1.003234   6 C  s         
   191     -0.947760  16 C  s               122     -0.892784  10 C  px        
   156      0.670833  13 C  s               234     -0.637268  20 O  pz        

 Vector   96  Occ=0.000000D+00  E= 3.213162D-01
              MO Center=  1.2D-01,  1.7D+00,  3.4D-01, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    61      1.900996   6 C  s                76     -1.834722   7 C  s         
   246      1.549396  21 C  s               269     -1.229839  23 C  pz        
   266     -1.203898  23 C  s               277     -1.061406  24 H  s         
   248     -1.054263  21 C  py                6     -0.962780   1 O  s         
   138     -0.900434  11 C  py              267      0.895107  23 C  px        

 Vector   97  Occ=0.000000D+00  E= 3.378916D-01
              MO Center= -2.0D-01,  1.9D+00,  1.8D-01, r^2= 9.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    76      2.882234   7 C  s                61      2.231603   6 C  s         
    78      1.853718   7 C  py              136     -1.757622  11 C  s         
    41     -1.698144   4 N  s               139      1.486185  11 C  pz        
   147     -1.221566  12 H  s               138      1.012698  11 C  py        
   137     -0.952840  11 C  px                6     -0.941835   1 O  s         

 Vector   98  Occ=0.000000D+00  E= 3.453264D-01
              MO Center= -2.6D-01, -1.5D+00, -1.1D-01, r^2= 7.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   122     -1.312809  10 C  px              177      1.292163  15 C  px        
   194      1.048774  16 C  pz              191      1.007155  16 C  s         
   106     -0.961389   9 O  s               216     -0.901712  19 O  s         
   157     -0.883577  13 C  px               61     -0.882826   6 C  s         
   121      0.704944  10 C  s                91     -0.682885   8 O  s         

 Vector   99  Occ=0.000000D+00  E= 3.573830D-01
              MO Center=  1.5D-01,  2.0D+00,  7.1D-02, r^2= 8.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    61     -2.267024   6 C  s                78     -1.926215   7 C  py        
   266     -1.800275  23 C  s                64      1.732548   6 C  pz        
    76      1.146730   7 C  s                23      1.128463   2 N  py        
    62     -1.088082   6 C  px              136      1.037817  11 C  s         
   269     -0.945574  23 C  pz               43      0.944459   4 N  py        

 Vector  100  Occ=0.000000D+00  E= 3.875957D-01
              MO Center= -5.1D-01, -8.6D-01, -1.7D-01, r^2= 9.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   216     -1.769309  19 O  s               123      1.763295  10 C  py        
   179      1.626846  15 C  pz              158     -1.594050  13 C  py        
   156      1.484197  13 C  s               231     -1.274829  20 O  s         
   122     -1.235481  10 C  px              136      1.081563  11 C  s         
   124     -1.062129  10 C  pz               78     -0.998441   7 C  py        

 Vector  101  Occ=0.000000D+00  E= 4.060645D-01
              MO Center= -7.2D-02,  1.9D+00, -6.3D-02, r^2= 9.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    78      1.818791   7 C  py              138      1.741959  11 C  py        
    79      1.521778   7 C  pz              136     -1.447387  11 C  s         
    64     -1.370120   6 C  pz              249     -1.364690  21 C  pz        
   268     -1.278662  23 C  py                6      1.256672   1 O  s         
   269     -1.223049  23 C  pz              246      1.088153  21 C  s         

 Vector  102  Occ=0.000000D+00  E= 4.170723D-01
              MO Center= -2.8D-01, -4.6D-01, -1.3D-01, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   156     -1.609819  13 C  s               179     -1.380837  15 C  pz        
   123      1.199247  10 C  py              231      1.053441  20 O  s         
   138     -0.976816  11 C  py              268      0.914921  23 C  py        
    91      0.830541   8 O  s               216     -0.785535  19 O  s         
   249      0.742579  21 C  pz              193      0.737178  16 C  py        

 Vector  103  Occ=0.000000D+00  E= 4.355192D-01
              MO Center=  4.0D-01,  2.3D+00, -1.7D-01, r^2= 9.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   136     -3.454154  11 C  s               246      3.292811  21 C  s         
   248     -2.864687  21 C  py              266     -2.714339  23 C  s         
   139      1.787841  11 C  pz              269     -1.635263  23 C  pz        
    41      1.453260   4 N  s               257      1.349228  22 H  s         
    78      1.333609   7 C  py              137     -1.286527  11 C  px        

 Vector  104  Occ=0.000000D+00  E= 4.782054D-01
              MO Center=  2.8D+00, -2.5D+00, -1.4D-01, r^2= 6.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   318      1.257253  29 C  py              319     -0.791887  29 C  pz        
   337      0.577866  32 H  s               178      0.546248  15 C  py        
   314     -0.439989  29 C  py              336      0.382133  32 H  s         
   192     -0.367240  16 C  px              106     -0.346545   9 O  s         
    63     -0.337017   6 C  py              315      0.336651  29 C  pz        

 Vector  105  Occ=0.000000D+00  E= 4.853412D-01
              MO Center=  1.3D+00, -2.1D+00, -1.8D-01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   317      0.859900  29 C  px               79     -0.800123   7 C  pz        
    63      0.719224   6 C  py              318      0.684039  29 C  py        
    77      0.641081   7 C  px               21      0.592692   2 N  s         
   319      0.589177  29 C  pz               41     -0.525517   4 N  s         
   289      0.506475  25 C  pz              327     -0.458874  30 H  s         

 Vector  106  Occ=0.000000D+00  E= 4.954061D-01
              MO Center=  6.0D-02, -1.3D+00, -1.3D-01, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    63      1.543408   6 C  py               79     -1.370508   7 C  pz        
    77      1.033445   7 C  px               78      0.974304   7 C  py        
    41     -0.947577   4 N  s               139      0.834529  11 C  pz        
   287     -0.814287  25 C  px               21      0.809225   2 N  s         
   319     -0.775553  29 C  pz               44     -0.772992   4 N  pz        

 Vector  107  Occ=0.000000D+00  E= 5.002150D-01
              MO Center= -2.6D+00, -1.8D+00,  5.8D-02, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   289      1.493497  25 C  pz               79      0.952867   7 C  pz        
    63     -0.928427   6 C  py               41      0.743295   4 N  s         
    77     -0.716893   7 C  px              307      0.615217  28 H  s         
    21     -0.608442   2 N  s                78     -0.581139   7 C  py        
    44      0.527092   4 N  pz              285     -0.522477  25 C  pz        


------------------------------------------------------------
EAF file 0: "./molecule.aoints.0" size=5274861568 bytes
------------------------------------------------------------
               write      read    awrite     aread      wait
               -----      ----    ------     -----      ----
     calls:    10061         9         0     90540     90540
   data(b): 5.27e+09  4.72e+06  0.00e+00  4.75e+10
   time(s): 7.33e+01  4.63e-01  0.00e+00  8.62e+02  6.52e-02
rate(mb/s): 7.20e+01  1.02e+01  0.00e+00* 5.51e+01*
------------------------------------------------------------
* = Effective rate.  Full wait time used for read and write.


 center of mass
 --------------
 x =  -0.01886454 y =   0.04189012 z =   0.02858016

 moments of inertia (a.u.)
 ------------------
        6540.940603813940          -0.000000000002          -0.000000000000
          -0.000000000002        3972.983495481516          -0.000000000001
          -0.000000000000          -0.000000000001        9479.586927019956

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

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0     -0.000000    -67.000000    -67.000000    134.000000

     1   1 0 0      1.194464      0.597232      0.597232     -0.000000
     1   0 1 0     -1.317040     -0.658520     -0.658520     -0.000000
     1   0 0 1     -1.976838     -0.988419     -0.988419      0.000000

     2   2 0 0    -62.773367   -993.203226   -993.203226   1923.633084
     2   1 1 0      5.089447     -1.284009     -1.284009      7.657464
     2   1 0 1     -3.783034      0.651812      0.651812     -5.086657
     2   0 2 0    -64.858884  -1664.591111  -1664.591111   3264.323339
     2   0 1 1     -1.712904     -0.786728     -0.786728     -0.139447
     2   0 0 2    -79.669081   -181.666156   -181.666156    283.663232


 Parallel integral file used   10061 records with       0 large values


 Task  times  cpu:      727.1s     wall:     1630.6s
 Summary of allocated global arrays
-----------------------------------
  No active global arrays



                         GA Statistics for process    0
                         ------------------------------

       create   destroy   get      put      acc     scatter   gather  read&inc
calls:  140      140     9.45e+05 3.27e+04 6.39e+05    0        0        0     
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total:             1.22e+09 1.48e+08 6.41e+08 0.00e+00 0.00e+00 0.00e+00
bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 36067200 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	        22	        48
	current total bytes		         0	         0
	maximum total bytes		  23487852	  22529292
	maximum total K-bytes		     23488	     22530
	maximum total M-bytes		        24	        23


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





                                     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 & CONTRIBUTORS
                              ----------------------
      E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
     M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
     J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
      R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
      V. Tipparaju, M. Krishnan, 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. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
       D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
        K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
        B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
    X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.

 Total times  cpu:      727.3s     wall:     1631.0s