nmr¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Orca log |
| id | nmr |
| name | NMR section |
| pattern | \s*-{10,}$\s*CHEMICAL\sSHIFTS\s*$\s*-{10,} |
| endPattern | \s*-{10,}$\s*[A-Z]{2,}.* |
| endPattern2 | \s*\*{10,} |
| endPattern3 | ~ |
| endOffset | 0 |
| repeat | * |
| xml:base | job/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
<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
<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
<templateList> <template id="nucleus" name="nucleus" pattern="\s*Nucleus.*" endPattern="\s*-{10,}.*$\s*Nucleus.*" endPattern2="~" repeat="*" endOffset="0"> <record>\s*Nucleus\s*{I,o:nucleus}{A,cc:elementType}:\s*</record> <templateList> <template pattern="\s*(Diamagnetic|Paramagnetic|Total\sshielding).*\(ppm\).*" endPattern=".*" endOffset="0" repeat="*"> <record id="ppmUnits">{X,cc:deleteme}</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={F,o:shielding}</record> <record id="diamagnetic">\s*sPSO.*iso={F,o:shielding}</record> <record /> <record id="total">\s*Total.*iso={F,o:shielding}</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" />