dynamic.loprop

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id dynamic.loprop
name The localized properties
pattern \s*Dsysnsasmsiscs*Psrsospsesrstsisess.*
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]" />