dynamic.loprop¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | MOLCAS log |
| id | dynamic.loprop |
| name | The localized properties |
| pattern | &# 92;s*D\sy\sn\sa\sm\si\sc\s*P\sr\so\sp\se\sr\st\si\se\ss.* |
| endPattern | ~ |
| endOffset | -3 |
| repeat | * |
| xml:base | modules/loprop/dynamic.loprop.xml |
Input
D y n a m i c P r o p e r t i e s
Properties computed with FFPT
**********************************************************************************
* *
* The Localized properties *
* *
**********************************************************************************
====================
ATOMIC DOMAIN: C1
====================
Domain center: : 1.44186120 0.00000000 0.00000000 / bohr
Expansion center: 1.44186120 0.00000000 0.00000000 / bohr
Total charge : -0.37899941
Electronic multipole moments:
Electronic Charge
-6.37899941
Electronic Dipole
-0.09892881 0.00000401 0.00000000
... with nuclear contribution
-0.09892881 0.00000401 0.00000000
Electronic Quadrupole
-4.19001771 -0.00000604 -0.00000001 -4.13923380 0.00000000 -4.13924816
... with nuclear contribution
-4.19001771 -0.00000604 -0.00000001 -4.13923380 0.00000000 -4.13924816
Dipole magnitude: 0.09892881
Symmetrized Local Polarizability Tensor
---------------------------------------
mat. size = 3x 3
1.53099372
0.00029156 1.29790318
0.00030398 -0.00000832 1.29797839
Isotropic Polarizability: 1.37562510
=========================
BOND DOMAIN: H2 ,C1
=========================
Domain center: : 1.81813685 -0.95667315 0.00000000 / bohr
Expansion center: 1.81813685 -0.95667315 0.00000000 / bohr
Total charge : -0.00000000
Electronic multipole moments:
Electronic Charge
-0.00000000
Electronic Dipole
-0.12480349 0.35467694 -0.00000000
Electronic Quadrupole
-0.08976328 -0.38669225 0.00000000 0.97318007 -0.00000000 -0.17513843
Dipole magnitude: 0.37599420
Symmetrized Local Polarizability Tensor
---------------------------------------
mat. size = 3x 3
2.03937964
-2.77340339 5.82816829
0.00018415 -0.00023158 0.76825434
Isotropic Polarizability: 2.87860075
====================
ATOMIC DOMAIN: H2
====================
Domain center: : 2.19441250 -1.91334630 0.00000000 / bohr
Expansion center: 2.19441250 -1.91334630 0.00000000 / bohr
Total charge : 0.12633167
Electronic multipole moments:
Electronic Charge
-0.87366833
Electronic Dipole
-0.04281599 0.12525366 -0.00000000
... with nuclear contribution
-0.04281599 0.12525366 -0.00000000
Electronic Quadrupole
-0.54417492 0.14350476 0.00000000 -0.78559026 0.00000000 -0.47329791
... with nuclear contribution
-0.54417492 0.14350476 0.00000000 -0.78559026 0.00000000 -0.47329791
Dipole magnitude: 0.13236952
Symmetrized Local Polarizability Tensor
---------------------------------------
mat. size = 3x 3
0.78528154
-0.23934591 1.03721561
0.00009999 -0.00017775 0.56448696
Isotropic Polarizability: 0.79566137
=========================
BOND DOMAIN: H3 ,C1
=========================
Domain center: : 1.81813685 0.47833657 0.82850325 / bohr
Expansion center: 1.81813685 0.47833657 0.82850325 / bohr
Total charge : -0.00000000
Electronic multipole moments:
Electronic Charge
-0.00000000
Electronic Dipole
-0.12480629 -0.17733663 -0.30715890
Electronic Quadrupole
-0.08976538 0.19334402 0.33488285 0.11194371 0.49724107 0.68610462
Dipole magnitude: 0.37599399
Symmetrized Local Polarizability Tensor
---------------------------------------
mat. size = 3x 3
2.03940558
1.38697003 2.03473342
2.40214664 2.19356704 4.56665620
Isotropic Polarizability: 2.88026506
====================
ATOMIC DOMAIN: H3
====================
Domain center: : 2.19441250 0.95667315 1.65700650 / bohr
Expansion center: 2.19441250 0.95667315 1.65700650 / bohr
Total charge : 0.12633379
Electronic multipole moments:
Electronic Charge
-0.87366621
Electronic Dipole
-0.04281865 -0.06262678 -0.10847171
... with nuclear contribution
-0.04281865 -0.06262678 -0.10847171
Electronic Quadrupole
-0.54417674 -0.07175400 -0.12427979 -0.55136637 -0.13522556 -0.70751336
... with nuclear contribution
-0.54417674 -0.07175400 -0.12427979 -0.55136637 -0.13522556 -0.70751336
Dipole magnitude: 0.13236941
Symmetrized Local Polarizability Tensor
---------------------------------------
mat. size = 3x 3
0.78530169
0.11980808 0.68292423
0.20745041 0.20505418 0.91958394
Isotropic Polarizability: 0.79593662
=========================
BOND DOMAIN: H4 ,C1
=========================
Domain center: : 1.81813685 0.47833657 -0.82850325 / bohr
Expansion center: 1.81813685 0.47833657 -0.82850325 / bohr
Total charge : 0.00000000
Electronic multipole moments:
Electronic Charge
0.00000000
Electronic Dipole
-0.12480629 -0.17733663 0.30715889
Electronic Quadrupole
-0.08976538 0.19334402 -0.33488285 0.11194373 -0.49724107 0.68610463
Dipole magnitude: 0.37599399
Symmetrized Local Polarizability Tensor
---------------------------------------
mat. size = 3x 3
2.03940246
1.38696340 2.03471997
-2.40180083 -2.19332805 4.56285207
Isotropic Polarizability: 2.87899150
====================
ATOMIC DOMAIN: H4
====================
Domain center: : 2.19441250 0.95667315 -1.65700650 / bohr
Expansion center: 2.19441250 0.95667315 -1.65700650 / bohr
Total charge : 0.12633379
Electronic multipole moments:
Electronic Charge
-0.87366621
Electronic Dipole
-0.04281865 -0.06262678 0.10847171
... with nuclear contribution
-0.04281865 -0.06262678 0.10847171
Electronic Quadrupole
-0.54417673 -0.07175400 0.12427978 -0.55136636 0.13522556 -0.70751337
... with nuclear contribution
-0.54417673 -0.07175400 0.12427978 -0.55136636 0.13522556 -0.70751337
Dipole magnitude: 0.13236942
Symmetrized Local Polarizability Tensor
---------------------------------------
mat. size = 3x 3
0.78530315
0.11980683 0.68292783
-0.20726312 -0.20486946 0.91896513
Isotropic Polarizability: 0.79573204
=========================
BOND DOMAIN: C5 ,C1
=========================
Domain center: : 0.00000000 0.00000000 0.00000000 / bohr
Expansion center: 0.00000000 0.00000000 0.00000000 / bohr
Total charge : 0.00000000
Electronic multipole moments:
Electronic Charge
0.00000000
Electronic Dipole
-0.00000002 -0.00000001 0.00000000
Electronic Quadrupole
2.79566827 0.00000802 -0.00000001 0.50932527 -0.00000001 0.50930269
Dipole magnitude: 0.00000002
Symmetrized Local Polarizability Tensor
---------------------------------------
mat. size = 3x 3
11.93962893
0.00000627 0.49388088
0.00000447 0.00000621 0.49406291
Isotropic Polarizability: 4.30919091
====================
ATOMIC DOMAIN: C5
====================
Domain center: : -1.44186120 0.00000000 0.00000000 / bohr
Expansion center: -1.44186120 0.00000000 0.00000000 / bohr
Total charge : -0.37899903
Electronic multipole moments:
Electronic Charge
-6.37899903
Electronic Dipole
0.09892874 -0.00000401 -0.00000002
... with nuclear contribution
0.09892874 -0.00000401 -0.00000002
Electronic Quadrupole
-4.19001661 -0.00000602 -0.00000001 -4.13923307 -0.00000002 -4.13924795
... with nuclear contribution
-4.19001661 -0.00000602 -0.00000001 -4.13923307 -0.00000002 -4.13924795
Dipole magnitude: 0.09892874
Symmetrized Local Polarizability Tensor
---------------------------------------
mat. size = 3x 3
1.53088890
-0.00025259 1.29789653
-0.00029482 -0.00000500 1.29797490
Isotropic Polarizability: 1.37558677
=========================
BOND DOMAIN: H6 ,C5
=========================
Domain center: : -1.81813685 0.95667315 0.00000000 / bohr
Expansion center: -1.81813685 0.95667315 0.00000000 / bohr
Total charge : 0.00000000
Electronic multipole moments:
Electronic Charge
0.00000000
Electronic Dipole
0.12480351 -0.35467694 -0.00000000
Electronic Quadrupole
-0.08976330 -0.38669222 -0.00000000 0.97318006 -0.00000001 -0.17513847
Dipole magnitude: 0.37599421
Symmetrized Local Polarizability Tensor
---------------------------------------
mat. size = 3x 3
2.03921665
-2.77340676 5.83216284
-0.00016236 0.00022492 0.76825711
Isotropic Polarizability: 2.87987887
====================
ATOMIC DOMAIN: H6
====================
Domain center: : -2.19441250 1.91334630 0.00000000 / bohr
Expansion center: -2.19441250 1.91334630 0.00000000 / bohr
Total charge : 0.12633159
Electronic multipole moments:
Electronic Charge
-0.87366841
Electronic Dipole
0.04281604 -0.12525367 0.00000000
... with nuclear contribution
0.04281604 -0.12525367 0.00000000
Electronic Quadrupole
-0.54417497 0.14350481 -0.00000000 -0.78559039 0.00000000 -0.47329799
... with nuclear contribution
-0.54417497 0.14350481 -0.00000000 -0.78559039 0.00000000 -0.47329799
Dipole magnitude: 0.13236954
Symmetrized Local Polarizability Tensor
---------------------------------------
mat. size = 3x 3
0.78525213
-0.23949017 1.03786679
-0.00009159 0.00017684 0.56448166
Isotropic Polarizability: 0.79586686
=========================
BOND DOMAIN: H7 ,C5
=========================
Domain center: : -1.81813685 -0.47833657 0.82850325 / bohr
Expansion center: -1.81813685 -0.47833657 0.82850325 / bohr
Total charge : 0.00000000
Electronic multipole moments:
Electronic Charge
0.00000000
Electronic Dipole
0.12480628 0.17733661 -0.30715887
Electronic Quadrupole
-0.08976533 0.19334400 -0.33488286 0.11194375 -0.49724103 0.68610463
Dipole magnitude: 0.37599396
Symmetrized Local Polarizability Tensor
---------------------------------------
mat. size = 3x 3
2.03923701
1.38649561 2.03273622
-2.40187707 -2.19046925 4.56669947
Isotropic Polarizability: 2.87955756
====================
ATOMIC DOMAIN: H7
====================
Domain center: : -2.19441250 -0.95667315 1.65700650 / bohr
Expansion center: -2.19441250 -0.95667315 1.65700650 / bohr
Total charge : 0.12633380
Electronic multipole moments:
Electronic Charge
-0.87366620
Electronic Dipole
0.04281868 0.06262679 -0.10847170
... with nuclear contribution
0.04281868 0.06262679 -0.10847170
Electronic Quadrupole
-0.54417672 -0.07175402 0.12427980 -0.55136637 0.13522556 -0.70751336
... with nuclear contribution
-0.54417672 -0.07175402 0.12427980 -0.55136637 0.13522556 -0.70751336
Dipole magnitude: 0.13236942
Symmetrized Local Polarizability Tensor
---------------------------------------
mat. size = 3x 3
0.78527137
0.11962343 0.68260102
-0.20742815 -0.20477471 0.91959281
Isotropic Polarizability: 0.79582173
=========================
BOND DOMAIN: H8 ,C5
=========================
Domain center: : -1.81813685 -0.47833657 -0.82850325 / bohr
Expansion center: -1.81813685 -0.47833657 -0.82850325 / bohr
Total charge : -0.00000000
Electronic multipole moments:
Electronic Charge
-0.00000000
Electronic Dipole
0.12480628 0.17733662 0.30715887
Electronic Quadrupole
-0.08976533 0.19334400 0.33488287 0.11194374 0.49724103 0.68610463
Dipole magnitude: 0.37599396
Symmetrized Local Polarizability Tensor
---------------------------------------
mat. size = 3x 3
2.03925164
1.38650842 2.03273110
2.40154316 2.19023494 4.56279489
Isotropic Polarizability: 2.87825921
====================
ATOMIC DOMAIN: H8
====================
Domain center: : -2.19441250 -0.95667315 -1.65700650 / bohr
Expansion center: -2.19441250 -0.95667315 -1.65700650 / bohr
Total charge : 0.12633381
Electronic multipole moments:
Electronic Charge
-0.87366619
Electronic Dipole
0.04281868 0.06262678 0.10847170
... with nuclear contribution
0.04281868 0.06262678 0.10847170
Electronic Quadrupole
-0.54417671 -0.07175402 -0.12427980 -0.55136635 -0.13522556 -0.70751335
... with nuclear contribution
-0.54417671 -0.07175402 -0.12427980 -0.55136635 -0.13522556 -0.70751335
Dipole magnitude: 0.13236941
Symmetrized Local Polarizability Tensor
---------------------------------------
mat. size = 3x 3
0.78527415
0.11962028 0.68260389
0.20723910 0.20459186 0.91895538
Isotropic Polarizability: 0.79561114
=== Charge capacitance for bonds ===
H2 C1 1.24378143
H3 C1 1.24461373
H4 C1 1.24416201
C5 C1 1.31217497
H6 C5 1.24435768
H7 C5 1.24401665
H8 C5 1.24355862
=== =========================== ===
**********************************************************************************
* *
* The Molecular Multipole Moments *
* *
**********************************************************************************
Expansion center: 0.00000000 0.00000000 0.00000000 / bohr
l=0
xyz Nuclear Electronic Molecular
000 18.00000000 -18.00000000 -0.00000000
l=1
xyz Nuclear Electronic Molecular
100 -0.00000000 -0.00000044 -0.00000044
010 0.00000000 -0.00000020 -0.00000020
001 0.00000000 -0.00000003 -0.00000003
l=2
xyz Nuclear Electronic Molecular
200 53.84024192 -65.57504663 -11.73480470
110 0.00000000 0.00000924 0.00000924
101 0.00000000 0.00000003 0.00000003
020 10.98268218 -22.22064059 -11.23795841
011 0.00000000 0.00000000 0.00000000
002 10.98268216 -22.22066299 -11.23798083
Molecular Polarizability Tensor
-------------------------------
mat. size = 3x 3
31.94908856
0.00019507 27.69107178
0.00005394 -0.00000813 27.69159614
**********************************************************************************
Output text
<comment class="example.output" id="dynamic.loprop">
<module cmlx:templateRef="dynamic.loprop">
<array dataType="xsd:string" dictRef="m:label" size="7">C1 H2 H3 H4 C5 H6 H7</array>
<array dataType="xsd:double" dictRef="m:lopropatomiccharge" size="7">-0.37899941 0.12633167 0.12633379 0.12633379 -0.37899903 0.12633159 0.12633380</array>
<array dataType="xsd:double" dictRef="m:loproptotalatomicdipole" size="3">-0.00000044 -0.00000020 -0.00000003</array>
<array dataType="xsd:double" dictRef="m:loproptotalatomicquadrupole" size="6">-11.73480470 0.00000924 0.00000003 -11.23795841 0.00000000 -11.23798083</array>
<array dataType="xsd:double" dictRef="m:loproppolarizability" size="6">31.94908856 0.00019507 0.00005394 27.69107178 -0.00000813 27.69159614</array>
<matrix cols="3" dataType="xsd:double" dictRef="m:lopropatomicdipole" rows="7">-0.09892881 0.00000401 0.00000000 -0.04281599 0.12525366 -0.00000000 -0.04281865 -0.06262678 -0.10847171 -0.04281865 -0.06262678 0.10847171 0.09892874 -0.00000401 -0.00000002 0.04281604 -0.12525367 0.00000000 0.04281868 0.06262679 -0.10847170</matrix>
<matrix cols="6" dataType="xsd:double" dictRef="m:lopropatomicquadrupole" rows="7">-4.19001771 -0.00000604 -0.00000001 -4.13923380 0.00000000 -4.13924816 -0.54417492 0.14350476 0.00000000 -0.78559026 0.00000000 -0.47329791 -0.54417674 -0.07175400 -0.12427979 -0.55136637 -0.13522556 -0.70751336 -0.54417673 -0.07175400 0.12427978 -0.55136636 0.13522556 -0.70751337 -4.19001661 -0.00000602 -0.00000001 -4.13923307 -0.00000002 -4.13924795 -0.54417497 0.14350481 -0.00000000 -0.78559039 0.00000000 -0.47329799 -0.54417672 -0.07175402 0.12427980 -0.55136637 0.13522556 -0.70751336</matrix>
</module>
</comment>
Template definition
<templateList> <template id="atomicdomain" pattern="\s*\=*\s*$\s*ATOMIC\sDOMAIN:.*" endPattern="\s*Isotropic\sPolarizability.*" endOffset="1" repeat="*"> <record /> <record>\s*ATOMIC\sDOMAIN:{A,m:label}</record> <record repeat="3" /> <record>\s*Total\scharge\s*:{F,m:lopropatomiccharge}</record> <record repeat="8" /> <record>{3F,m:lopropatomicdipole}</record> <record repeat="4" /> <record>{6F,m:lopropatomicquadrupole}</record>
</template> <template id="moments" pattern="\s*\*+\s*The\sMolecular\sMultipole\sMoments.*" endPattern="\s*$\s*\*+" offset="-2"> <record repeat="19" /> <record repeat="3" makeArray="true">.*\s+{F,m:loproptotalatomicdipole}</record> <record repeat="5" /> <record repeat="6" makeArray="true">.*\s+{F,m:loproptotalatomicquadrupole}</record> <record repeat="5" /> <record>\s*{F,x:col1}</record> <record>\s*{F,x:col1}\s+{F,x:col2}</record> <record>\s*{F,x:col1}\s+{F,x:col2}\s+{F,x:col3}</record> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:col1']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:col2']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:col3']" /> <transform process="joinArrays" xpath=".//cml:array[starts-with(@dictRef,'x:col')]" /> <transform process="addAttribute" xpath=".//cml:array[@dictRef='x:col1']" name="dictRef" value="m:loproppolarizability" />
</template>
</templateList>
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:label']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:lopropatomiccharge']" />
<transform process="createMatrix" xpath="." from=".//cml:array[@dictRef='m:lopropatomicdipole']" dictRef="m:lopropatomicdipole" />
<transform process="createMatrix" xpath="." from=".//cml:array[@dictRef='m:lopropatomicquadrupole']" dictRef="m:lopropatomicquadrupole" />
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="move" xpath=".//cml:array" to="." />
<transform process="move" xpath=".//cml:matrix" 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]" />