molecular.orbitals¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | ADF log |
| id | molecular.orbitals |
| name | List of all MOs, ordered by energy |
| pattern | \s*List\sof\sall\sMOs,\sordered\sby\senergy.* |
| endPattern | \s*$\s*$\s* |
| endPattern2 | ~ |
| endOffset | 0 |
| xml:base | sfopopulation/molecular.orbitals.xml |
Input
List of all MOs, ordered by energy, with the most significant SFO gross populations
===================================================================================
Each percentage contribution in the table below corresponds to the indicated SFO.
In general, a SFO may be a linear combination of several Fragment Orbitals on the same,
or on symmetry-related Fragments. Only the first 'member' of such a combination is
specified here. A full definition of all SFOs is given in an earlier part of the output.
The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts
from one for each symmetry representation, as in the SFO definition list earlier.
E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment
-------------------------------------------------------------------------------------
-14.381 2.00 11 A1.g 38.37% 1 S -24.134 2.00 13 O
28.43% 1 S -24.134 2.00 21 O
14.01% 1 S -24.134 2.00 25 O
6.86% 1 S -24.134 2.00 11 O
3.39% 1 S -24.134 2.00 33 O
3.36% 2 S -5.836 2.00 1 W
-1.08% 3 S 1.298 0.00 1 W
1.06% 1 P:x -9.197 1.33 13 O
-14.212 2.00 11 A2.u 52.14% 1 S -24.134 2.00 13 O
26.30% 1 S -24.134 2.00 21 O
7.86% 1 S -24.134 2.00 11 O
3.90% 1 S -24.134 2.00 33 O
1.86% 2 S -5.836 2.00 1 W
1.19% 1 P:x -9.197 1.33 13 O
1.12% 1 S -24.134 2.00 37 O
1.05% 1 D:z2 -4.634 0.80 1 W
1.04% 2 S -5.836 2.00 9 W
-13.745 2.00 15 E1.u:1 36.80% 1 S -24.134 2.00 31 O
33.87% 1 S -24.134 2.00 13 O
19.25% 1 S -24.134 2.00 27 O
3.24% 1 S -24.134 2.00 33 O
1.98% 2 S -5.836 2.00 1 W
1.46% 1 D:z2 -4.634 0.80 1 W
-13.745 2.00 15 E1.u:2 36.80% 1 S -24.134 2.00 25 O
33.87% 1 S -24.134 2.00 13 O
19.25% 1 S -24.134 2.00 21 O
3.24% 1 S -24.134 2.00 39 O
1.98% 2 S -5.836 2.00 5 W
1.46% 1 D:z2 -4.634 0.80 5 W
Input
List of all MOs, ordered by energy, with the most significant SFO gross populations
===================================================================================
Each percentage contribution in the table below corresponds to the indicated SFO.
In general, a SFO may be a linear combination of several Fragment Orbitals on the same,
or on symmetry-related Fragments. Only the first 'member' of such a combination is
specified here. A full definition of all SFOs is given in an earlier part of the output.
The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts
from one for each symmetry representation, as in the SFO definition list earlier.
*** SPIN 1 ***
E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment
-------------------------------------------------------------------------------------
-8.225 1.00 20 A1 32.51% 1 S -24.134 2.00 17 O
17.93% 1 S -24.134 2.00 23 O
13.22% 1 S -24.134 2.00 13 O
10.33% 1 S -24.134 2.00 25 O
6.46% 1 S -24.134 2.00 12 O
4.22% 1 S -24.134 2.00 21 O
3.39% 1 S -24.134 2.00 35 O
2.62% 2 S -5.836 2.00 3 W
1.59% 1 S -24.134 2.00 11 O
1.24% 1 S -24.134 2.00 33 O
-8.067 1.00 21 A1 48.78% 1 S -24.134 2.00 13 O
15.26% 1 S -24.134 2.00 17 O
8.55% 1 S -24.134 2.00 21 O
5.21% 1 S -24.134 2.00 23 O
4.55% 1 S -24.134 2.00 11 O
3.93% 1 S -24.134 2.00 33 O
2.55% 1 S -24.134 2.00 12 O
1.36% 1 S -24.134 2.00 35 O
1.20% 1 D:z2 -4.634 0.80 1 W
*** SPIN 2 ***
E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment
-------------------------------------------------------------------------------------
-8.215 1.00 20 A1 34.44% 1 S -24.134 2.00 17 O
16.27% 1 S -24.134 2.00 23 O
13.49% 1 S -24.134 2.00 13 O
10.22% 1 S -24.134 2.00 25 O
6.54% 1 S -24.134 2.00 12 O
3.66% 1 S -24.134 2.00 21 O
3.54% 1 S -24.134 2.00 35 O
2.46% 2 S -5.836 2.00 3 W
1.58% 1 S -24.134 2.00 11 O
1.25% 1 S -24.134 2.00 33 O
-8.060 1.00 21 A1 50.37% 1 S -24.134 2.00 13 O
15.77% 1 S -24.134 2.00 17 O
7.28% 1 S -24.134 2.00 21 O
4.53% 1 S -24.134 2.00 11 O
4.43% 1 S -24.134 2.00 23 O
4.02% 1 S -24.134 2.00 33 O
2.49% 1 S -24.134 2.00 12 O
1.37% 1 S -24.134 2.00 35 O
1.34% 1 D:z2 -4.634 0.80 1 W
Output text
<comment class="example.output" id="molecular.orbitals">
<module cmlx:lineCount="1683" cmlx:templateRef="molecular.orbitals">
<list cmlx:templateRef="mo">
<scalar dataType="xsd:double" dictRef="cc:mo.energy" units="nonsi:electronvolt">-14.381</scalar>
<scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:mo.number">11</scalar>
<scalar dataType="xsd:string" dictRef="cc:mo.label">A1.g</scalar>
<array dataType="xsd:double" size="8" dictRef="cc:percent">38.37 28.43 14.01 6.86 3.39 3.36 -1.08 1.06</array>
<array dataType="xsd:integer" size="8" dictRef="cc:sfo1">1 1 1 1 1 2 3 1</array>
<array dataType="xsd:string" size="8" dictRef="cc:sfo2">S S S S S S S P:x</array>
<array dataType="xsd:double" size="8" dictRef="cc:energy" units="nonsi:electronvolt">-24.134 -24.134 -24.134 -24.134 -24.134 -5.836 1.298 -9.197</array>
<array dataType="xsd:double" size="8" dictRef="cc:occupation">2.0 2.0 2.0 2.0 2.0 2.0 0.0 1.33</array>
<array dataType="xsd:integer" size="8" dictRef="cc:fragment1">13 21 25 11 33 1 1 13</array>
<array dataType="xsd:string" size="8" dictRef="cc:fragment2">O O O O O W W O</array>
</list>
<list cmlx:templateRef="mo">
<scalar dataType="xsd:double" dictRef="cc:mo.energy" units="nonsi:electronvolt">-14.212</scalar>
<scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:mo.number">11</scalar>
<scalar dataType="xsd:string" dictRef="cc:mo.label">A2.u</scalar>
<array dataType="xsd:double" size="9" dictRef="cc:percent">52.14 26.3 7.86 3.9 1.86 1.19 1.12 1.05 1.04</array>
<array dataType="xsd:integer" size="9" dictRef="cc:sfo1">1 1 1 1 2 1 1 1 2</array>
<array dataType="xsd:string" size="9" dictRef="cc:sfo2">S S S S S P:x S D:z2 S</array>
<array dataType="xsd:double" size="9" dictRef="cc:energy" units="nonsi:electronvolt">-24.134 -24.134 -24.134 -24.134 -5.836 -9.197 -24.134 -4.634 -5.836</array>
<array dataType="xsd:double" size="9" dictRef="cc:occupation">2.0 2.0 2.0 2.0 2.0 1.33 2.0 0.8 2.0</array>
<array dataType="xsd:integer" size="9" dictRef="cc:fragment1">13 21 11 33 1 13 37 1 9</array>
<array dataType="xsd:string" size="9" dictRef="cc:fragment2">O O O O W O O W W</array>
</list>
<list cmlx:templateRef="mo">
<scalar dataType="xsd:double" dictRef="cc:mo.energy" units="nonsi:electronvolt">-13.745</scalar>
<scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:mo.number">15</scalar>
<scalar dataType="xsd:string" dictRef="cc:mo.label">E1.u:1</scalar>
<array dataType="xsd:double" size="6" dictRef="cc:percent">36.8 33.87 19.25 3.24 1.98 1.46</array>
<array dataType="xsd:integer" size="6" dictRef="cc:sfo1">1 1 1 1 2 1</array>
<array dataType="xsd:string" size="6" dictRef="cc:sfo2">S S S S S D:z2</array>
<array dataType="xsd:double" size="6" dictRef="cc:energy" units="nonsi:electronvolt">-24.134 -24.134 -24.134 -24.134 -5.836 -4.634</array>
<array dataType="xsd:double" size="6" dictRef="cc:occupation">2.0 2.0 2.0 2.0 2.0 0.8</array>
<array dataType="xsd:integer" size="6" dictRef="cc:fragment1">31 13 27 33 1 1</array>
<array dataType="xsd:string" size="6" dictRef="cc:fragment2">O O O O W W</array>
</list>
<list cmlx:templateRef="mo">
<scalar dataType="xsd:double" dictRef="cc:mo.energy" units="nonsi:electronvolt">-13.745</scalar>
<scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:mo.number">15</scalar>
<scalar dataType="xsd:string" dictRef="cc:mo.label">E1.u:2</scalar>
<array dataType="xsd:double" size="6" dictRef="cc:percent">36.8 33.87 19.25 3.24 1.98 1.46</array>
<array dataType="xsd:integer" size="6" dictRef="cc:sfo1">1 1 1 1 2 1</array>
<array dataType="xsd:string" size="6" dictRef="cc:sfo2">S S S S S D:z2</array>
<array dataType="xsd:double" size="6" dictRef="cc:energy" units="nonsi:electronvolt">-24.134 -24.134 -24.134 -24.134 -5.836 -4.634</array>
<array dataType="xsd:double" size="6" dictRef="cc:occupation">2.0 2.0 2.0 2.0 2.0 0.8</array>
<array dataType="xsd:integer" size="6" dictRef="cc:fragment1">25 13 21 39 5 5</array>
<array dataType="xsd:string" size="6" dictRef="cc:fragment2">O O O O W W</array>
</list>
</module>
</comment>
Output text
<comment class="example.output" id="molecular.orbitals2">
<module cmlx:lineCount="4714" cmlx:templateRef="molecular.orbitals">
<list cmlx:templateRef="mo" spin="1">
<scalar dataType="xsd:double" dictRef="cc:mo.energy" units="nonsi:electronvolt">-8.225</scalar>
<scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:mo.number">20</scalar>
<scalar dataType="xsd:string" dictRef="cc:mo.label">A1</scalar>
<array dataType="xsd:double" size="10" dictRef="cc:percent">32.51 17.93 13.22 10.33 6.46 4.22 3.39 2.62 1.59 1.24</array>
<array dataType="xsd:integer" size="10" dictRef="cc:sfo1">1 1 1 1 1 1 1 2 1 1</array>
<array dataType="xsd:string" size="10" dictRef="cc:sfo2">S S S S S S S S S S</array>
<array dataType="xsd:double" size="10" dictRef="cc:energy" units="nonsi:electronvolt">-24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -5.836 -24.134 -24.134</array>
<array dataType="xsd:double" size="10" dictRef="cc:occupation">2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0</array>
<array dataType="xsd:integer" size="10" dictRef="cc:fragment1">17 23 13 25 12 21 35 3 11 33</array>
<array dataType="xsd:string" size="10" dictRef="cc:fragment2">O O O O O O O W O O</array>
</list>
<list cmlx:templateRef="mo" spin="1">
<scalar dataType="xsd:double" dictRef="cc:mo.energy" units="nonsi:electronvolt">-8.067</scalar>
<scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:mo.number">21</scalar>
<scalar dataType="xsd:string" dictRef="cc:mo.label">A1</scalar>
<array dataType="xsd:double" size="9" dictRef="cc:percent">48.78 15.26 8.55 5.21 4.55 3.93 2.55 1.36 1.2</array>
<array dataType="xsd:integer" size="9" dictRef="cc:sfo1">1 1 1 1 1 1 1 1 1</array>
<array dataType="xsd:string" size="9" dictRef="cc:sfo2">S S S S S S S S D:z2</array>
<array dataType="xsd:double" size="9" dictRef="cc:energy" units="nonsi:electronvolt">-24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -4.634</array>
<array dataType="xsd:double" size="9" dictRef="cc:occupation">2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.8</array>
<array dataType="xsd:integer" size="9" dictRef="cc:fragment1">13 17 21 23 11 33 12 35 1</array>
<array dataType="xsd:string" size="9" dictRef="cc:fragment2">O O O O O O O O W</array>
</list>
<list cmlx:templateRef="mo" spin="2">
<scalar dataType="xsd:double" dictRef="cc:mo.energy" units="nonsi:electronvolt">-8.215</scalar>
<scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:mo.number">20</scalar>
<scalar dataType="xsd:string" dictRef="cc:mo.label">A1</scalar>
<array dataType="xsd:double" size="10" dictRef="cc:percent">34.44 16.27 13.49 10.22 6.54 3.66 3.54 2.46 1.58 1.25</array>
<array dataType="xsd:integer" size="10" dictRef="cc:sfo1">1 1 1 1 1 1 1 2 1 1</array>
<array dataType="xsd:string" size="10" dictRef="cc:sfo2">S S S S S S S S S S</array>
<array dataType="xsd:double" size="10" dictRef="cc:energy" units="nonsi:electronvolt">-24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -5.836 -24.134 -24.134</array>
<array dataType="xsd:double" size="10" dictRef="cc:occupation">2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0</array>
<array dataType="xsd:integer" size="10" dictRef="cc:fragment1">17 23 13 25 12 21 35 3 11 33</array>
<array dataType="xsd:string" size="10" dictRef="cc:fragment2">O O O O O O O W O O</array>
</list>
<list cmlx:templateRef="mo" spin="2">
<scalar dataType="xsd:double" dictRef="cc:mo.energy" units="nonsi:electronvolt">-8.06</scalar>
<scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:mo.number">21</scalar>
<scalar dataType="xsd:string" dictRef="cc:mo.label">A1</scalar>
<array dataType="xsd:double" size="9" dictRef="cc:percent">50.37 15.77 7.28 4.53 4.43 4.02 2.49 1.37 1.34</array>
<array dataType="xsd:integer" size="9" dictRef="cc:sfo1">1 1 1 1 1 1 1 1 1</array>
<array dataType="xsd:string" size="9" dictRef="cc:sfo2">S S S S S S S S D:z2</array>
<array dataType="xsd:double" size="9" dictRef="cc:energy" units="nonsi:electronvolt">-24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -4.634</array>
<array dataType="xsd:double" size="9" dictRef="cc:occupation">2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.8</array>
<array dataType="xsd:integer" size="9" dictRef="cc:fragment1">13 17 21 11 23 33 12 35 1</array>
<array dataType="xsd:string" size="9" dictRef="cc:fragment2">O O O O O O O O W</array>
</list>
</module>
</comment>
Template definition
<templateList> <template id="restricted" pattern="\s+E\(eV\)\s+Occ.*" endPattern="~" endOffset="1" repeat="*"> <record repeat="3" /> <templateList> <template pattern="(\s*\S+\s*){11}+" endPattern=".*$(\s*\S+\s*){11}+" endPattern2="~" repeat="*" endOffset="1"> <record id="mo">\s*{F,cc:mo.energy}{F,cc:mo.occupation}{I,cc:mo.number}{A,cc:mo.label}{F,cc:percent}%{I,cc:sfo1}{A,cc:sfo2}{F,cc:energy}{F,cc:occupation}{I,cc:fragment1}{A,cc:fragment2}\s*</record> <record id="mo" repeat="*">\s*{F,cc:percent}%{I,cc:sfo1}{A,cc:sfo2}{F,cc:energy}{F,cc:occupation}{I,cc:fragment1}{A,cc:fragment2}\s*</record> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:percent']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:sfo1']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:sfo2']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:energy']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:occupation']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:fragment1']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:fragment2']" />
</template>
</templateList>
</template> <template id="unrestricted" pattern="\s*\*\*\*\s*SPIN.*" endPattern="(\s*\S+\s*){7,}+\s*$\s*" endPattern2="~" endOffset="1" repeat="*"> <record id="spin">\s*\*\*\*\s*SPIN{I,cc:spin}.*</record> <record repeat="5" /> <templateList> <template pattern="(\s*\S+\s*){11}+" endPattern=".*$(\s*\S+\s*){11}+\s*" endPattern2="~" endOffset="1" repeat="*"> <record id="mo">\s*{F,cc:mo.energy}{F,cc:mo.occupation}{I,cc:mo.number}{A,cc:mo.label}{F,cc:percent}%{I,cc:sfo1}{A,cc:sfo2}{F,cc:energy}{F,cc:occupation}{I,cc:fragment1}{A,cc:fragment2}\s*</record> <record id="mo" repeat="*">\s*{F,cc:percent}%{I,cc:sfo1}{A,cc:sfo2}{F,cc:energy}{F,cc:occupation}{I,cc:fragment1}{A,cc:fragment2}\s*</record> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:percent']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:sfo1']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:sfo2']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:energy']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:occupation']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:fragment1']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:fragment2']" />
</template>
</templateList> <transform process="pullup" repeat="1" xpath=".//cml:scalar[@dictRef='cc:spin']" /> <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef='mo']" name="spin" value="$string(../../cml:scalar[@dictRef='cc:spin'])" /> <transform process="delete" xpath=".//cml:scalar[@dictRef='cc:spin']" />
</template>
</templateList>
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:mo.energy']" value="nonsi:electronvolt" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='cc:energy']" value="nonsi:electronvolt" />
<transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='mo']/cml:list/*" />
<transform process="move" xpath=".//cml:list[@cmlx:templateRef='mo']" to="." />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />