nucleus¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | ADF log |
| id | nucleus |
| name | NMR nucleus |
| pattern | .*N\sU\sC\sL\sE\sU\sS\s:.* |
| endPattern | \s*#{50,}\s* |
| endPattern2 | \s?\*{50,}\s* |
| endPattern3 | ~ |
| endOffset | 0 |
| repeat | * |
| xml:base | nmr/nucleus.xml |
Input
**** N U C L E U S : W(23)
...
================================================================================
=== SCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm)
...
***********************************
CARTESIAN AXIS REPRESENTATION
...
isotropic shielding = -7015.324
================================================================================
=== SCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm)
...
***********************************
CARTESIAN AXIS REPRESENTATION
...
isotropic shielding = 9657.458
================================================================================
=== SCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm)
...
***********************************
CARTESIAN AXIS REPRESENTATION
...
isotropic shielding = -162.648
================================================================================
=== SCALED: TOTAL NMR SHIELDING TENSOR (ppm)
...
***********************************
CARTESIAN AXIS REPRESENTATION
...
isotropic shielding = 2479.486
################################################################################
********************************************************************************
**** N U C L E U S : W(22)
...
=== SCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm)
...
***********************************
CARTESIAN AXIS REPRESENTATION
...
isotropic shielding = -7001.298
================================================================================
=== SCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm)
***********************************
CARTESIAN AXIS REPRESENTATION
...
isotropic shielding = 9657.950
================================================================================
=== SCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm)
...
***********************************
CARTESIAN AXIS REPRESENTATION
isotropic shielding = -167.181
================================================================================
=== SCALED: TOTAL NMR SHIELDING TENSOR (ppm)
***********************************
CARTESIAN AXIS REPRESENTATION
...
isotropic shielding = 2489.471
################################################################################
Warning
Current template has input comments defined but it’s output is missing, please notify software developers.
Template definition
<record id="nucleus">.*N\sU\sC\sL\sE\sU\sS\s:{A,cc:elementType}\({X,a:nucleus}\)\s*</record>
<templateList> <template id="paramagnetic" pattern="\s*===(\s(UN)?SCALED:)?\s*PARAMAGNETIC\sNMR\sSHIELDING\sTENSORS\s\(ppm\).*" endPattern="\s*={20,}+\s*" endPattern2="\s*#{20,}+\s*" endPattern3="~"> <templateList> <template pattern=".*total\sparamagnetic\stensor.*" endPattern="\s+\*{20,}+\s*"> <record repeat="6" /> <record id="paramagnetic">\s*isotropic(\sshielding)?\s*={F,a:shielding}</record>
</template>
</templateList>
</template> <template id="diamagnetic" pattern="\s*===(\s(UN)?SCALED:)?\s*DIAMAGNETIC\sNMR\sSHIELDING\sTENSORS\s\(ppm\).*" endPattern="\s*={20,}+\s*" endPattern2="\s*#{20,}+\s*" endPattern3="~"> <templateList> <template pattern=".*total\sdiamagnetic(\sNMR)?\stensor.*" endPattern="\s+\*{20,}+\s*"> <record repeat="6" /> <record id="diamagnetic">\s*isotropic(\sshielding)?\s*={F,a:shielding}</record>
</template>
</templateList>
</template> <template id="spinorbit" pattern="\s*===(\s(UN)?SCALED:)?\s*SPIN-ORBIT\sNMR\sSHIELDING\sTENSORS\s\(ppm\).*" endPattern="\s*={20,}+\s*" endPattern2="\s*#{20,}+\s*" endPattern3="~"> <templateList> <template pattern=".*total\sspin-orbit\stensor.*" endPattern="\s+\*{20,}+\s*"> <record repeat="6" /> <record id="shielding">\s*isotropic(\sshielding)?\s*={F,a:shielding}</record>
</template>
</templateList>
</template> <template id="total" pattern="\s*===(\s(UN)?SCALED:)?\s*TOTAL\sNMR\sSHIELDING\sTENSOR\s*\(ppm\).*" endPattern="\s*={20,}+\s*" endPattern2="\s*#{20,}+\s*" endPattern3="~"> <templateList> <template pattern="\s*isotropic(\sshielding)?.*" endPattern=".*"> <record id="shielding">\s*isotropic(\sshielding)?\s*={F,a:shielding}</record>
</template>
</templateList>
</template>
</templateList>
<transform process="pullup" repeat="2" xpath=".//cml:scalar" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='a:shielding']" value="nonsi2:ppm" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />