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nmr ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceOrca log
idnmr
nameNMR section
pattern\s*-{10,}$\s*CHEMICAL\sSHIFTS\s*$\s*-{10,}
endPattern\s*-{10,}$\s*[A-Z]{2,}.*
endPattern2\s*\*{10,}
endPattern3~
endOffset0
repeat*
xml:basejob/nmr/nmr.xml

Input ​

---------------
CHEMICAL SHIFTS
---------------

 --------------
 Nucleus   0C :
 --------------
 Raw-matrix : 
         0.0001365   -0.0000000    0.0000000
        -0.0000000    0.0001365   -0.0000000
        -0.0000000   -0.0000000    0.0001365

 Diagonalized sT*s matrix:
 sDSO    0.0002562    0.0002562    0.0002562  iso=   0.0002562
 sPSO   -0.0001197   -0.0001197   -0.0001197  iso=  -0.0001197
        ---------------  ---------------  ---------------
 Total   0.0001365    0.0001365    0.0001365  iso=   0.0001365

 Orientation:
   X     0.0064703   -0.4858406    0.8740235
   Y     0.0108064   -0.8739568   -0.4858835
   Z     0.9999207    0.0125889   -0.0004046

 --------------
 Nucleus   1H :
 --------------
 Raw-matrix : 
         0.0000379    0.0000000    0.0000000
        -0.0000000    0.0000291   -0.0000000
        -0.0000000   -0.0000000    0.0000291

 Diagonalized sT*s matrix:
 sDSO    0.0000255    0.0000255    0.0000379  iso=   0.0000297
 sPSO    0.0000036    0.0000036   -0.0000000  iso=   0.0000024
        ---------------  ---------------  ---------------
 Total   0.0000291    0.0000291    0.0000379  iso=   0.0000320

 Orientation:
   X     0.0000004    0.0000065   -1.0000000
   Y     0.0036682   -0.9999933   -0.0000065
   Z     0.9999933    0.0036682    0.0000005

 --------------
 Nucleus   2H :
 --------------
 Raw-matrix : 
         0.0000301   -0.0000028    0.0000000
        -0.0000028    0.0000369    0.0000000
        -0.0000000   -0.0000000    0.0000291

 Diagonalized sT*s matrix:
 sDSO    0.0000255    0.0000255    0.0000379  iso=   0.0000297
 sPSO    0.0000036    0.0000036   -0.0000000  iso=   0.0000024
        ---------------  ---------------  ---------------
 Total   0.0000291    0.0000291    0.0000379  iso=   0.0000320

 Orientation:
   X    -0.9427514   -0.0102314    0.3333394
   Y    -0.3333198   -0.0036173   -0.9428069
   Z    -0.0108521    0.9999411    0.0000001

 --------------
 Nucleus   3H :
 --------------
 Raw-matrix : 
         0.0000301    0.0000014    0.0000024
         0.0000014    0.0000311    0.0000034
         0.0000024    0.0000034    0.0000350

 Diagonalized sT*s matrix:
 sDSO    0.0000255    0.0000255    0.0000379  iso=   0.0000297
 sPSO    0.0000036    0.0000036   -0.0000000  iso=   0.0000024
        ---------------  ---------------  ---------------
 Total   0.0000291    0.0000291    0.0000379  iso=   0.0000320

 Orientation:
   X     0.9244046   -0.1853986    0.3333218
   Y    -0.3337063   -0.8163411    0.4714099
   Z    -0.1847056    0.5470051    0.8164982

 --------------
 Nucleus   4H :
 --------------
 Raw-matrix : 
         0.0000301    0.0000014   -0.0000024
         0.0000014    0.0000311   -0.0000034
        -0.0000024   -0.0000034    0.0000350

 Diagonalized sT*s matrix:
 sDSO    0.0000255    0.0000255    0.0000379  iso=   0.0000297
 sPSO    0.0000036    0.0000036   -0.0000000  iso=   0.0000024
        ---------------  ---------------  ---------------
 Total   0.0000291    0.0000291    0.0000379  iso=   0.0000320

 Orientation:
   X     0.9266924   -0.1736030   -0.3333214
   Y    -0.3232756   -0.8205276   -0.4714099
   Z     0.1916612   -0.5446067    0.8164983


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

Input ​

---------------
CHEMICAL SHIFTS
---------------

Note: using conversion factor for au to ppm alpha^2/2 =   26.625677252 
Doing GIAO para- and diamagnetic shielding integrals analytically     ...done
Doing remaining GIAO terms numerically                                ...done
 --------------
 Nucleus   0C :
 --------------

Diamagnetic contribution to the shielding tensor (ppm) : 
           244.001          0.000         0.000
             0.000        244.001         0.000
            -0.000         -0.000       244.001

Paramagnetic contribution to the shielding tensor (ppm): 
           -42.869         -0.000        -0.000
             0.000        -42.869        -0.000
             0.000          0.000       -42.869

Total shielding tensor (ppm): 
           201.132          0.000        -0.000
             0.000        201.132        -0.000
             0.000          0.000       201.132


 Diagonalized sT*s matrix:
 
 sDSO           244.001          244.001          244.001  iso=     244.001
 sPSO           -42.869          -42.869          -42.869  iso=     -42.869
        ---------------  ---------------  ---------------
 Total          201.132          201.132          201.132  iso=     201.132

 --------------
 Nucleus   1H :
 --------------

Diamagnetic contribution to the shielding tensor (ppm) : 
            38.357          0.000         0.000
             0.000         26.092        -0.000
            -0.000         -0.000        26.092

Paramagnetic contribution to the shielding tensor (ppm): 
            -0.215          0.000         0.000
             0.000          2.216        -0.000
             0.000          0.000         2.216

Total shielding tensor (ppm): 
            38.142          0.000         0.000
             0.000         28.308        -0.000
             0.000         -0.000        28.309


 Diagonalized sT*s matrix:
 
 sDSO            26.092           26.092           38.357  iso=      30.180
 sPSO             2.216            2.216           -0.215  iso=       1.406
        ---------------  ---------------  ---------------
 Total           28.308           28.309           38.142  iso=      31.586

 --------------
 Nucleus   2H :
 --------------

Diamagnetic contribution to the shielding tensor (ppm) : 
            27.455         -3.854         0.000
            -3.854         36.994         0.000
            -0.000         -0.000        26.092

Paramagnetic contribution to the shielding tensor (ppm): 
             1.946          0.764        -0.000
             0.764          0.055        -0.000
             0.000          0.000         2.216

Total shielding tensor (ppm): 
            29.401         -3.090        -0.000
            -3.090         37.049         0.000
             0.000         -0.000        28.308


 Diagonalized sT*s matrix:
 
 sDSO            26.092           26.092           38.357  iso=      30.180
 sPSO             2.216            2.216           -0.215  iso=       1.406
        ---------------  ---------------  ---------------
 Total           28.308           28.309           38.142  iso=      31.586

 --------------
 Nucleus   3H :
 --------------

Diamagnetic contribution to the shielding tensor (ppm) : 
            27.455          1.927         3.338
             1.927         28.818         4.721
             3.338          4.721        34.269

Paramagnetic contribution to the shielding tensor (ppm): 
             1.946         -0.382        -0.662
            -0.382          1.676        -0.936
            -0.662         -0.936         0.595

Total shielding tensor (ppm): 
            29.401          1.545         2.676
             1.545         30.494         3.785
             2.676          3.785        34.864


 Diagonalized sT*s matrix:
 
 sDSO            26.092           26.092           38.357  iso=      30.180
 sPSO             2.216            2.216           -0.215  iso=       1.406
        ---------------  ---------------  ---------------
 Total           28.308           28.309           38.142  iso=      31.586

 --------------
 Nucleus   4H :
 --------------

Diamagnetic contribution to the shielding tensor (ppm) : 
            27.455          1.927        -3.338
             1.927         28.818        -4.721
            -3.338         -4.721        34.269

Paramagnetic contribution to the shielding tensor (ppm): 
             1.946         -0.382         0.662
            -0.382          1.676         0.936
             0.662          0.936         0.595

Total shielding tensor (ppm): 
            29.401          1.545        -2.676
             1.545         30.494        -3.785
            -2.676         -3.785        34.864


 Diagonalized sT*s matrix:
 
 sDSO            26.092           26.092           38.357  iso=      30.180
 sPSO             2.216            2.216           -0.215  iso=       1.406
        ---------------  ---------------  ---------------
 Total           28.308           28.309           38.142  iso=      31.586



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

Output text ​

xml
<comment class="example.output" id="nmr">
        <module cmlx:templateRef="nmr">
         <array dataType="xsd:integer" dictRef="o:nucleus" size="5">0 1 2 3 4</array>
         <array dataType="xsd:string" dictRef="cc:elementType" size="5">C H H H H</array>
         <array dataType="xsd:double" dictRef="o:paramagneticShielding" size="5" units="nonsi2:ppm">256.2 29.7 29.7 29.7 29.7</array>
         <array dataType="xsd:double" dictRef="o:diamagneticShielding" size="5" units="nonsi2:ppm">-119.7 2.4 2.4 2.4 2.4</array>
         <array dataType="xsd:double" dictRef="o:total" size="5" units="nonsi2:ppm">136.5 32.0 32.0 32.0 32.0</array>
        </module>
    </comment>

Output text ​

xml
<comment class="example.output" id="nmr2">
        <module cmlx:templateRef="nmr">
         <array dataType="xsd:integer" dictRef="o:nucleus" size="5">0 1 2 3 4</array>
         <array dataType="xsd:string" dictRef="cc:elementType" size="5">C H H H H</array>
         <array dataType="xsd:double" dictRef="o:paramagneticShielding" size="5" units="nonsi2:ppm">244.001 30.180 30.180 30.180 30.180</array>
         <array dataType="xsd:double" dictRef="o:diamagneticShielding" size="5" units="nonsi2:ppm">-42.869 1.406 1.406 1.406 1.406</array>
         <array dataType="xsd:double" dictRef="o:total" size="5" units="nonsi2:ppm">201.132 31.586 31.586 31.586 31.586</array>
        </module>
    </comment>

Template definition ​

xml
<templateList>  <template id="nucleus" name="nucleus" pattern="\s*Nucleus.*" endPattern="\s*-&#123;10,&#125;.*$\s*Nucleus.*" endPattern2="~" repeat="*" endOffset="0">    <record>\s*Nucleus\s*&#123;I,o:nucleus&#125;&#123;A,cc:elementType&#125;:\s*</record>    <templateList>      <template pattern="\s*(Diamagnetic|Paramagnetic|Total\sshielding).*\(ppm\).*" endPattern=".*" endOffset="0" repeat="*">        <record id="ppmUnits">&#123;X,cc:deleteme&#125;</record>
                </template>      <template pattern="\s*Diagonalized\s*sT\*s\s*matrix.*" endPattern=".*[0-9]\s*$\s*" endOffset="1">        <record repeat="1" />        <record repeat="*">\s*</record>        <record id="paramagnetic">\s*sDSO.*iso=&#123;F,o:shielding&#125;</record>        <record id="diamagnetic">\s*sPSO.*iso=&#123;F,o:shielding&#125;</record>        <record />        <record id="total">\s*Total.*iso=&#123;F,o:shielding&#125;</record>
                </template>
            </templateList>
            
            
        </template>
    </templateList>
<transform process="operateScalar" xpath=".//cml:module[@cmlx:templateRef='nucleus' and not( descendant-or-self::cml:list[@cmlx:templateRef='ppmUnits'])]//cml:scalar[@dictRef='o:shielding']" args="operator=multiply operand=1000000" />
<transform process="operateScalar" xpath=".//cml:module[@cmlx:templateRef='nucleus' and not( descendant-or-self::cml:list[@cmlx:templateRef='ppmUnits'])]//cml:scalar[@dictRef='o:diamagneticShielding']" args="operator=multiply operand=1000000" />
<transform process="operateScalar" xpath=".//cml:module[@cmlx:templateRef='nucleus' and not( descendant-or-self::cml:list[@cmlx:templateRef='ppmUnits'])]//cml:scalar[@dictRef='o:total']" args="operator=multiply operand=1000000" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='o:nucleus']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:elementType']" />
<transform process="createArray" xpath="." from=".//cml:list[@cmlx:templateRef='paramagnetic']/cml:scalar[@dictRef='o:shielding']" dictRef="o:paramagneticShielding" />
<transform process="createArray" xpath="." from=".//cml:list[@cmlx:templateRef='diamagnetic']/cml:scalar[@dictRef='o:shielding']" dictRef="o:diamagneticShielding" />
<transform process="createArray" xpath="." from=".//cml:list[@cmlx:templateRef='total']/cml:scalar[@dictRef='o:shielding']" dictRef="o:total" />
<transform process="move" xpath=".//cml:array" to="." />
<transform process="delete" xpath=".//cml:module" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='o:paramagneticShielding']" value="nonsi2:ppm" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='o:diamagneticShielding']" value="nonsi2:ppm" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='o:total']" value="nonsi2:ppm" />