dynamic.loprop

Table 659. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS log
iddynamic.loprop
nameThe localized properties
pattern\s*D\sy\sn\sa\sm\si\sc\s*P\sr\so\sp\se\sr\st\si\se\ss.*
endPattern~
endOffset-3
repeat*
xml:basemodules/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>