mol.props
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
MOLCAS log |
id |
mol.props |
name |
Molecular properties |
pattern |
\s*(?:\+\+)?\s*Molecular\s[Pp]roperties:.* |
pattern2 |
\s*Charge.* |
pattern3 |
\s*Dipole\sMoment.* |
pattern4 |
\s*0-th\scartesian\smoments.* |
pattern5 |
\s*1-st\scartesian\smoments.* |
endPattern |
\s*\-\-\s* |
endPattern2 |
~ |
repeat |
* |
xml:base |
modules/properties/mol.props.xml |
Input
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
XX= -92.8211 XY= 0.0000 XZ= 0.0000 YY= -101.7054
YZ= 0.0000 ZZ= -128.7810
In traceless form (Debye*Ang)
XX= 22.4221 XY= 0.0000 XZ= 0.0000 YY= 9.0956
YZ= 0.0000 ZZ= -31.5177
--
Input
++ Molecular properties:
---------------------
0-th cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
----------------------------------------------------------------------------
Total electronic -88.00000000
Total nuclear 88.00000000
Total -0.00000000
1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
----------------------------------------------------------------------------
Component X Y Z
Total electronic 0.01935730 -0.01851873 0.00294087
Total nuclear -0.00307906 0.00260417 -0.00329434
Total 0.01627824 -0.01591456 -0.00035347
----------------------------------------------------------------------------
Total 0.04137515 -0.04045077 -0.00089842 Debye
2-nd cartesian moments: origin at ( -0.00003628, 0.00003036, -0.00004257)
----------------------------------------------------------------------------
Component XX XY XZ YY YZ ZZ
Total electronic -831.88832118 0.50024847 -0.08433525 -831.93739411 0.02514024 -52.93756282
Total nuclear 773.04612795 -0.48360531 0.08395606 773.09369915 -0.02343185 0.00001626
Total -58.84219323 0.01664316 -0.00037919 -58.84369496 0.00170839 -52.93754655
Cartesian 2-pole moment: origin at ( -0.00003628, 0.00003036, -0.00004257)
----------------------------------------------------------------------------
Component XX XY XZ YY YZ ZZ
Total electronic -389.45084272 0.75037270 -0.12650288 -389.52445211 0.03771036 778.97529483
Total nuclear 386.49927024 -0.72540796 0.12593409 386.57062704 -0.03514778 -773.06989728
Total -2.95157247 0.02496474 -0.00056879 -2.95382507 0.00256258 5.90539754
--
Output text
1<comment class="example.output" id="mol.props">
2 <module cmlx:templateRef="mol.props">
3 <scalar dataType="xsd:double" dictRef="cc:charge">-0.0000</scalar>
4 <list cmlx:templateRef="dipole">
5 <array dataType="xsd:double" dictRef="m:dipole" size="3">0.0000 0.0000 0.0000</array>
6 <scalar dataType="xsd:double" dictRef="m:total">0.0000</scalar>
7 <array dataType="xsd:double" dictRef="m:operatororig" size="3">0.0000 0.0000 0.0000</array>
8 </list>
9 <list cmlx:templateRef="quadrupole">
10 <array dataType="xsd:double" dictRef="m:quadvalue" size="6">-92.8211 0.0000 0.0000 -101.7054 0.0000 -128.7810</array>
11 <array dataType="xsd:double" dictRef="m:operatororig" size="3">0.0000 0.0000 0.0000</array>
12 <array dataType="xsd:double" dictRef="m:quadtracevalue" size="6">22.4221 0.0000 0.0000 9.0956 0.0000 -31.5177</array>
13 </list>
14 </module>
15 </comment>
Output text
1<comment class="example.output" id="mol.props2">
2 <module cmlx:templateRef="mol.props">
3 <scalar dataType="xsd:double" dictRef="cc:charge">-0.00000000</scalar>
4 <list cmlx:templateRef="dipole">
5 <array dataType="xsd:double" dictRef="m:dipole" size="3">0.04137515 -0.04045077 -0.00089842</array>
6 <array dataType="xsd:double" dictRef="m:operatororig" size="3">0.00000000 0.00000000 0.00000000</array>
7 </list>
8 <list cmlx:templateRef="quadrupole">
9 <array dataType="xsd:double" dictRef="m:quadvalue" size="6">-58.84219323 0.01664316 -0.00037919 -58.84369496 0.00170839 -52.93754655</array>
10 <array dataType="xsd:double" dictRef="m:operatororig" size="3">-0.00003628 0.00003036 -0.00004257</array>
11 <array dataType="xsd:double" dictRef="m:quadtracevalue" size="6">-2.95157247 0.02496474 -0.00056879 -2.95382507 0.00256258 5.90539754</array>
12 </list>
13 </module>
14 </comment>
Template definition
1<templateList> <template id="charge" name="Charge" pattern="\s*Charge.*" endPattern=".*[0-9]\s*" endOffset="1"> <record /> <record>\s*={F,cc:charge}</record>
2 </template> <template id="charge" name="Charge" pattern="\s*0-th\scartesian\smoments.*" endPattern="\s*" endOffset="1"> <record repeat="3" /> <record>\s*Total\s*{F,cc:charge}</record>
3 </template> <template id="dipole" name="Dipole/Quadripole moment" pattern="\s*Dipole\sMoment.*" endPattern="\s*" endPattern2="~"> <record /> <record>\s*Origin\sof\sthe\soperator\s\(Ang\)=\s*{3F,m:operatororig}</record> <record id="dipole">\s*X={E,m:dipole}Y={E,m:dipole}Z={E,m:dipole}Total={E,m:total}</record> <record /> <record>\s*Origin\sof\sthe\soperator\s\(Ang\)=\s*{3F,m:operatororig}</record> <record id="quadrupole">\s*XX={E,m:quadvalue}XY={E,m:quadvalue}XZ={E,m:quadvalue}YY={E,m:quadvalue}</record> <record id="quadrupole">\s*YZ={E,m:quadvalue}ZZ={E,m:quadvalue}</record> <record /> <record id="quadrupole">\s*XX={E,m:quadtracevalue}XY={E,m:quadtracevalue}XZ={E,m:quadtracevalue}YY={E,m:quadtracevalue}</record> <record id="quadrupole">\s*YZ={E,m:quadtracevalue}ZZ={E,m:quadtracevalue}</record>
4 </template> <template id="dipole2" name="dipole2" pattern="\s*1-st\scartesian\smoments.*" endPattern="\s*" endPattern2="~"> <record>\s*1-st\scartesian\smoments:\s*origin\s*at\s*\S\s{F,m:operatororig}\,{F,m:operatororig}\,{F,m:operatororig}.*</record> <record repeat="6" /> <record id="dipole">\s*Total{E,m:dipole}{E,m:dipole}{E,m:dipole}\s*Debye.*</record> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:operatororig']" />
5 </template> <template id="quadrupole2" name="quadrupole2" pattern="\s*2-nd\scartesian\smoments.*" endPattern="\s*" endPattern2="~"> <record>\s*2-nd\scartesian\smoments:\sorigin\sat\s*\S\s{F,m:operatororig}\,{F,m:operatororig}\,{F,m:operatororig}.*</record> <record repeat="4" /> <record id="quadrupole">\s*Total\s*{E,m:quadvalue}{E,m:quadvalue}{E,m:quadvalue}{E,m:quadvalue}{E,m:quadvalue}{E,m:quadvalue}</record> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:operatororig']" />
6 </template> <template id="quadrupole3" name="quadrupole3" pattern="\s*Cartesian\s*2-pole\smoment.*" endPattern="\s*" endPattern2="~"> <record repeat="5" /> <record id="quadrupole">\s*Total\s*{E,m:quadtracevalue}{E,m:quadtracevalue}{E,m:quadtracevalue}{E,m:quadtracevalue}{E,m:quadtracevalue}{E,m:quadtracevalue}</record>
7 </template> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:dipole']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:quadvalue']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:quadtracevalue']" /> <transform process="move" xpath="(.//cml:array[@dictRef='m:operatororig'])[1]" to=".//cml:list[@cmlx:templateRef='dipole']" /> <transform process="move" xpath="(.//cml:array[@dictRef='m:operatororig'])[2]" to="(.//cml:list[@cmlx:templateRef='quadrupole'])[1]" /> <transform process="move" xpath=".//cml:array[@dictRef='m:quadtracevalue']" to="(.//cml:list[@cmlx:templateRef='quadrupole'])[1]" /> <transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='dipole' or @cmlx:templateRef='quadrupole']/cml:list/*" /> <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:charge']" repeat="2" /> <transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='dipole']" repeat="1" /> <transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='quadrupole']" repeat="1" /> <transform process="delete" xpath=".//cml:list[count(*) = 0]" /> <transform process="delete" xpath=".//cml:list[count(*) = 0]" /> <transform process="delete" xpath=".//cml:module[count(*) = 0]" />
8
9 </templateList>