l602.electrostatic

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l602.electrostatic
name Electrostatic Properties
repeat 1
endOffset 1
pattern \s*(Enter.*l602..*
endPattern \s*LeavesLinks+602s.*
xml:base l602/l602.electrostatic.xml

Input.

(Enter /mnt/data/applications/G16/g16/l602.exe)
FitSet:  NAtFit=    25 NAtPot=    25 NAtFrz=     0 MDM=    29 TotChg=  -2.00000
Breneman (CHELPG) radii used.
Read replacement radii for each type of atom:
Rad(74) =   7.400000000000D-01
Rad(8) =   1.520000000000D+00
Atom Element Radius
   1    74    0.74
   2    74    0.74
   3    74    0.74
   4     8    1.52
   5     8    1.52
   6     8    1.52
   7     8    1.52
   8     8    1.52
   9     8    1.52
  10     8    1.52
  11     8    1.52
  12     8    1.52
  13     8    1.52
  14    74    0.74
  15    74    0.74
  16    74    0.74
  17     8    1.52
  18     8    1.52
  19     8    1.52
  20     8    1.52
  21     8    1.52
  22     8    1.52
  23     8    1.52
  24     8    1.52
  25     8    1.52
Generate Potential Derived Charges using the Breneman model, NDens= 1.
Grid spacing= 0.300 Box extension= 2.800
NStep X,Y,Z=   47     47     47   Total possible points=      103823
Number of Points to Fit=   17976

**********************************************************************

           Electrostatic Properties Using The SCF Density

**********************************************************************

      Atomic Center    1 is at   3.189219  7.456923  5.993332
      Atomic Center    2 is at   0.435154  9.375214  6.202588
      Atomic Center    3 is at   2.665633  9.356718  8.721263
      Atomic Center    4 is at   3.500742  5.762053  5.710694
      Atomic Center    5 is at   4.962172  8.245776  6.213138
      Atomic Center    6 is at   3.015346  7.606557  7.928571
      Atomic Center    7 is at   1.248413  7.621258  5.925731
      Atomic Center    8 is at   3.194906  8.261455  4.213786
      Atomic Center    9 is at   1.004370  9.782648  4.379891
      Atomic Center   10 is at   0.830120  9.124553  8.093715
      Atomic Center   11 is at   2.587876  9.053490 10.439637
      Atomic Center   12 is at  -1.281498  9.086332  6.066044
      Atomic Center   13 is at   2.773421  9.766537  6.380567
      Atomic Center   14 is at   2.357721 12.076609  6.765025
      Atomic Center   15 is at   5.111791 10.158337  6.555808
      Atomic Center   16 is at   2.881370 10.177167  4.035300
      Atomic Center   17 is at   2.046223 13.771647  7.046698
      Atomic Center   18 is at   0.584747 11.287770  6.545144
      Atomic Center   19 is at   2.531751 11.926094  4.829894
      Atomic Center   20 is at   4.298547 11.912308  6.832581
      Atomic Center   21 is at   2.351840 11.272914  8.544974
      Atomic Center   22 is at   4.543427  9.751016  8.378808
      Atomic Center   23 is at   4.715893 10.408804  4.664902
      Atomic Center   24 is at   2.959169 10.480399  2.316991
      Atomic Center   25 is at   6.828493 10.447391  6.691419
  17976 points will be used for fitting atomic charges
Fitting point charges to electrostatic potential
The dipole moment will be constrained to the correct value
Charges from ESP fit, RMS=   0.01207 RRMS=   0.05745:
ESP charges:
              1
    1  W    3.413727
    2  W    3.351846
    3  W    3.258115
    4  O   -0.854513
    5  O   -1.368364
    6  O   -1.337268
    7  O   -1.364919
    8  O   -1.343355
    9  O   -1.325576
   10  O   -1.324507
   11  O   -0.810378
   12  O   -0.836284
   13  O   -0.919849
   14  W    3.413292
   15  W    3.357430
   16  W    3.258954
   17  O   -0.854404
   18  O   -1.367751
   19  O   -1.336391
   20  O   -1.366632
   21  O   -1.342752
   22  O   -1.325972
   23  O   -1.325832
   24  O   -0.810949
   25  O   -0.837666
Sum of ESP charges =  -2.00000
ESP charges with hydrogens summed into heavy atoms:
              1
    1  W    3.413727
    2  W    3.351846
    3  W    3.258115
    4  O   -0.854513
    5  O   -1.368364
    6  O   -1.337268
    7  O   -1.364919
    8  O   -1.343355
    9  O   -1.325576
   10  O   -1.324507
   11  O   -0.810378
   12  O   -0.836284
   13  O   -0.919849
   14  W    3.413292
   15  W    3.357430
   16  W    3.258954
   17  O   -0.854404
   18  O   -1.367751
   19  O   -1.336391
   20  O   -1.366632
   21  O   -1.342752
   22  O   -1.325972
   23  O   -1.325832
   24  O   -0.810949
   25  O   -0.837666
Charge=  -2.00000 Dipole=   -26.6426   -93.8202   -61.2991 Tot=   115.1939
-----------------------------------------------------------------

             Electrostatic Properties (Atomic Units)

-----------------------------------------------------------------
   Center     Electric         -------- Electric Field --------
              Potential          X             Y             Z
-----------------------------------------------------------------
   1 Atom    -10.444999
   2 Atom    -10.445273
   3 Atom    -10.444493
   4 Atom    -22.517096
   5 Atom    -22.519301
   6 Atom    -22.518991
   7 Atom    -22.519236
   8 Atom    -22.518841
   9 Atom    -22.518949
  10 Atom    -22.519027
  11 Atom    -22.516756
  12 Atom    -22.517329
  13 Atom    -22.530759
  14 Atom    -10.444992
  15 Atom    -10.445276
  16 Atom    -10.444277
  17 Atom    -22.517090
  18 Atom    -22.519293
  19 Atom    -22.518843
  20 Atom    -22.519235
  21 Atom    -22.518978
  22 Atom    -22.519095
  23 Atom    -22.518888
  24 Atom    -22.516449
  25 Atom    -22.517333
-----------------------------------------------------------------
Leave Link  602 at Fri Jun 28 20:49:58 2019, MaxMem=  2684354560 cpu:              18.5 elap:               2.3

Output text.

<comment class="example.output" id="l602.electrostatic">
      <module cmlx:templateRef="l602.electrostatic">
         <module cmlx:templateRef="espcharges">
            <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
            <array dataType="xsd:string" dictRef="cc:elementType" size="25">W W W O O O O O O O O O O W W W O O O O O O O O O</array>
            <array dataType="xsd:double" dictRef="g:espcharge" size="25">3.413727 3.351846 3.258115 -0.854513 -1.368364 -1.337268 -1.364919 -1.343355 -1.325576 -1.324507 -0.810378 -0.836284 -0.919849 3.413292 3.357430 3.258954 -0.854404 -1.367751 -1.336391 -1.366632 -1.342752 -1.325972 -1.325832 -0.810949 -0.837666</array>
         </module>
      </module>

</comment>

Template definition.

<templateList>  <template id="espcharges" pattern="\s*ESP\scharges:.*" endPattern="\s*Sum\sof\sESP\scharges.*" endOffset="1">    <record repeat="2" />    <record repeat="*" makeArray="true">{I,cc:serial}{A,cc:elementType}{F,g:espcharge}</record>
        </template>
    </templateList>
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />