energies
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
Attribute |
Value |
---|---|
source |
MOPAC log |
id |
energies |
name |
Energies section |
pattern |
.*\sTOTAL\sENERGY\s*=.* |
pattern2 |
\s*ZERO\sPOINT\sENERGY.* |
endPattern |
\s*SCF\sCALCULATIONS.* |
endPattern2 |
\s*WALL-CLOCK\sTIME.* |
endPattern3 |
\s*NORMAL\sCOORDINATE\sANALYSIS.* |
endPattern4 |
\s*CARTESIAN\sCOORDINATE\sDERIVATIVES.* |
endPattern5 |
\s*NORMAL\sCOORDINATE\sANALYSIS.* |
endPattern6 |
\s*GRADIENT\s+NORM.* |
endOffset |
0 |
repeat |
* |
xml:base |
energies.xml |
Input
TOTAL ENERGY = -3024354.64134 KCAL/MOL
ENERGY OF ATOMS = 3019975.06610 KCAL/MOL
SUM = -4379.57525 KCAL/MOL
DISPERSION ENERGY = 0.00000 KCAL/MOL
MM CORRECTION FOR >N- = -10.86572 KCAL/MOL
SUM = -4390.44097 KCAL/MOL
WARNING - An energy term is missing!
TOTAL ENERGY = -131148.53702 EV
ELECTRONIC ENERGY = -7116479.16086 EV
CORE-CORE REPULSION = 6985330.62384 EV
GRADIENT NORM = 3.24521
Input
ZERO POINT ENERGY 59.540 KCAL/MOL
NORMAL COORDINATE ANALYSIS (Total motion = 1 Angstrom)
Output text
1<comment class="example.output" id="energies">
2 <module cmlx:templateRef="energies">
3 <scalar dataType="xsd:double" dictRef="mp:atomener" units="nonsi:hartree">4812.63226533696</scalar>
4 <scalar dataType="xsd:double" dictRef="mp:dispenergy" units="nonsi:hartree">0.0</scalar>
5 <scalar dataType="xsd:double" dictRef="mp:mmcorrectionforn" units="nonsi:hartree">-0.017315611392</scalar>
6 <scalar dataType="xsd:double" dictRef="mp:totalsum" units="nonsi:hartree">-6.996606729791999</scalar>
7 <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-4819.618085616211</scalar>
8 <scalar dataType="xsd:string" dictRef="cc:electener" units="nonsi:hartree">-261525.69025120902</scalar>
9 <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">256706.07216559278</scalar>
10 </module>
11 </comment>
Output text
1<comment class="example.output" id="energies2">
2 <module cmlx:templateRef="energies">
3 <scalar dataType="xsd:double" dictRef="cc:zeropoint" units="nonsi:hartree">0.094882944</scalar>
4 </module>
5 </comment>
Template definition
1<templateList> <template pattern=".*ZERO\sPOINT\sENERGY\s*.*" endPattern=".*" endOffset="0"> <record>.*ZERO\sPOINT\sENERGY\s*{F,cc:zeropoint}KCAL/MOL\s*</record> <transform process="operateScalar" xpath=".//cml:scalar" args="operator=multiply operand=0.0015936" /> <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
2 </template> <template pattern="\s*ENERGY\sOF\sATOMS.*KCAL/MOL" endPattern=".*" endOffset="0"> <record>\s*ENERGY\sOF\sATOMS\s*={F,mp:atomener}KCAL/MOL</record> <transform process="operateScalar" xpath=".//cml:scalar" args="operator=multiply operand=0.0015936" /> <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
3 </template> <template pattern="\s*DISPERSION\sENERGY.*KCAL/MOL" endPattern=".*" endOffset="0"> <record>\s*DISPERSION\sENERGY\s*={F,mp:dispenergy}KCAL/MOL</record> <transform process="operateScalar" xpath=".//cml:scalar" args="operator=multiply operand=0.0015936" /> <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
4 </template> <template pattern="\s*MM\sCORRECTION\sFOR.*N-.*KCAL/MOL" endPattern="\s*SUM.*" endOffset="1"> <record>\s*MM\sCORRECTION\sFOR.*N-\s*={F,mp:mmcorrectionforn}KCAL/MOL</record> <record>\s*SUM\s*={F,mp:totalsum}KCAL/MOL</record> <transform process="operateScalar" xpath=".//cml:scalar" args="operator=multiply operand=0.0015936" /> <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
5 </template> <template pattern="\s*TOTAL\sENERGY.*EV" endPattern=".*" endOffset="0"> <record>\s*TOTAL\sENERGY\s*={F,cc:totalener}EV</record> <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:totalener']" args="operator=multiply operand=0.0367493088" /> <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
6 </template> <template pattern="\s*ELECTRONIC\sENERGY.*EV" endPattern=".*" endOffset="0"> <record>\s*ELECTRONIC\sENERGY\s*={X,cc:electener}EV</record> <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:electener']" args="operator=multiply operand=0.0367493088" /> <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
7 </template> <template pattern="\s*CORE-CORE\sREPULSION.*EV" endPattern=".*" endOffset="0"> <record>\s*CORE-CORE\sREPULSION\s*={F,cc:nucrepener}EV</record> <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:nucrepener']" args="operator=multiply operand=0.0367493088" /> <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
8 </template>
9 </templateList>
10<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
11<transform process="delete" xpath=".//cml:list[count(*)=0]" />
12<transform process="delete" xpath=".//cml:module[count(*)=0]" />