l601.popanal

Table of Contents

l4601.occupied
l4601.virtual
l601.alphabetaeigen
l601.orbital.openshell
l601.orbital.closedshell
l601.condensed
mulliken
l601.mullikenspin
multipole
l601.state
l601.grossorbpop

Table 145. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl601.popanal
namePopulation analysis using the SCF density
repeat*
pattern\s*\*+\s*$\s*$\s*Population analysis using the SCF density.*
endPattern\sN\-N\=.*
endOffset1
xml:basel601/l601.popanal.xml


Input. 

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -20.52168 -20.46630 -20.46585 -11.35040 -11.34946
 Alpha  occ. eigenvalues --  -11.22473 -11.22393 -11.22312 -11.22288 -11.20313
 Alpha  occ. eigenvalues --  -11.20278 -11.19492 -11.19453  -1.50186  -1.43500
 Alpha  occ. eigenvalues --   -1.38485  -1.18289  -1.11698  -1.05030  -1.04827
 Alpha  occ. eigenvalues --   -0.94032  -0.88084  -0.85110  -0.83643  -0.79764
 Alpha  occ. eigenvalues --   -0.73423  -0.69779  -0.69370  -0.68645  -0.65461
 Alpha  occ. eigenvalues --   -0.65387  -0.63349  -0.61812  -0.61790  -0.60770
 Alpha  occ. eigenvalues --   -0.57953  -0.57132  -0.55915  -0.53480  -0.51230
 Alpha  occ. eigenvalues --   -0.50145  -0.48347  -0.46607  -0.45949  -0.43659
 Alpha  occ. eigenvalues --   -0.36229  -0.32444
 Alpha virt. eigenvalues --    0.07339   0.09473   0.18748   0.22031   0.23633
 Alpha virt. eigenvalues --    0.26848   0.27712   0.28222   0.31404   0.32337
 Alpha virt. eigenvalues --    0.32823   0.32986   0.36296   0.36592   0.36870
 Alpha virt. eigenvalues --    0.38871   0.41148   0.41332   0.42258   0.45866
 Alpha virt. eigenvalues --    0.47903   0.48362   0.56226   0.57578   0.64963
 Alpha virt. eigenvalues --    0.66597   0.68659   0.70559   0.84615   0.86100
 Alpha virt. eigenvalues --    0.87238   0.92484   0.93682   0.94051   0.96626
 Alpha virt. eigenvalues --    0.96727   0.99866   1.00620   1.02604   1.03190
 Alpha virt. eigenvalues --    1.05230   1.09013   1.09030   1.10977   1.13454
 Alpha virt. eigenvalues --    1.15774   1.16331   1.17335   1.20259   1.23267
 Alpha virt. eigenvalues --    1.27396   1.27416   1.27708   1.29188   1.30509
 Alpha virt. eigenvalues --    1.31565   1.34021   1.35603   1.36657   1.38068
 Alpha virt. eigenvalues --    1.39617   1.41430   1.45460   1.49114   1.52618
 Alpha virt. eigenvalues --    1.59559   1.62071   1.69688   1.73433   1.77582
 Alpha virt. eigenvalues --    1.83154   1.87398   1.91085   1.91430   1.94422
 Alpha virt. eigenvalues --    1.94519   1.99512   2.03822   2.04686   2.09438
 Alpha virt. eigenvalues --    2.14140   2.16336   2.42483   2.46497   2.52192
 Alpha virt. eigenvalues --    2.61856   3.24406   3.57056   3.76549   3.94609
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  O    8.630499   0.189927   0.189927  -0.045233  -0.045233  -0.001001
     2  C    0.189927   4.384290  -0.082749   0.576637  -0.001264   0.001847
     3  C    0.189927  -0.082749   4.384290  -0.001264   0.576637  -0.016362
     4  O   -0.045233   0.576637  -0.001264   8.142091  -0.000001   0.000004
     5  O   -0.045233  -0.001264   0.576637  -0.000001   8.142091  -0.001874
     6  C   -0.001001   0.001847  -0.016362   0.000004  -0.001874   5.483548
     7  H    0.000036  -0.000045   0.001457   0.000000   0.002110   0.395514
     8  C    0.002775   0.002644  -0.021885   0.000119  -0.001947   0.439688
     9  H   -0.000208   0.000058   0.000659   0.000000   0.000295  -0.035671
    10  C    0.002775  -0.021885   0.002644  -0.001947   0.000119  -0.108423
    11  H   -0.000208   0.000660   0.000058   0.000295   0.000000   0.002504
    12  C   -0.001001  -0.016362   0.001847  -0.001874   0.000004  -0.041215
    13  H    0.000036   0.001457  -0.000045   0.002110   0.000000   0.000054
    14  C   -0.000012  -0.000004   0.000391   0.000000   0.000014   0.266977
    15  H    0.000000   0.000002  -0.000021   0.000000   0.000000  -0.051855
    16  H    0.000000   0.000000   0.000055   0.000000   0.000001  -0.046014
    17  C   -0.000012   0.000391  -0.000004   0.000014   0.000000  -0.062010
    18  H    0.000000   0.000055   0.000000   0.000001   0.000000   0.002997
    19  H    0.000000  -0.000021   0.000002   0.000000   0.000000   0.003450
    20  C   -0.106659  -0.071507   0.140744   0.003746  -0.083333   0.047623
    21  H    0.001388   0.002091  -0.022232  -0.000002  -0.000965  -0.009067
    22  C   -0.106659   0.140744  -0.071507  -0.083333   0.003746  -0.020870
    23  H    0.001388  -0.022232   0.002091  -0.000965  -0.000002   0.000755
              7          8          9         10         11         12
     1  O    0.000036   0.002775  -0.000208   0.002775  -0.000208  -0.001001
     2  C   -0.000045   0.002644   0.000058  -0.021885   0.000660  -0.016362
     3  C    0.001457  -0.021885   0.000659   0.002644   0.000058   0.001847
     4  O    0.000000   0.000119   0.000000  -0.001947   0.000295  -0.001874
     5  O    0.002110  -0.001947   0.000295   0.000119   0.000000   0.000004
     6  C    0.395514   0.439688  -0.035671  -0.108423   0.002504  -0.041215
     7  H    0.412467  -0.037536  -0.001859   0.003349  -0.000031   0.000054
     8  C   -0.037536   5.309004   0.401369   0.407435  -0.032209  -0.108423
     9  H   -0.001859   0.401369   0.395674  -0.032209  -0.001395   0.002504
    10  C    0.003349   0.407435  -0.032209   5.309004   0.401369   0.439688
    11  H   -0.000031  -0.032209  -0.001395   0.401369   0.395674  -0.035671
    12  C    0.000054  -0.108423   0.002504   0.439688  -0.035671   5.483547
    13  H    0.000001   0.003349  -0.000031  -0.037536  -0.001859   0.395514
    14  C   -0.031447  -0.103360   0.001770   0.010152   0.000025  -0.062010
    15  H   -0.001021  -0.001003  -0.000041   0.000043  -0.000005   0.003450
    16  H   -0.000993   0.003981  -0.000021  -0.000346   0.000001   0.002997
    17  C    0.002133   0.010152   0.000025  -0.103359   0.001770   0.266977
    18  H   -0.000045  -0.000346   0.000001   0.003981  -0.000021  -0.046014
    19  H   -0.000017   0.000043  -0.000005  -0.001003  -0.000041  -0.051855
    20  C   -0.011987  -0.016670   0.000986  -0.030422  -0.000164  -0.020871
    21  H   -0.000103   0.000215  -0.000006   0.000050   0.000000   0.000755
    22  C    0.000595  -0.030423  -0.000164  -0.016670   0.000986   0.047623
    23  H   -0.000008   0.000050   0.000000   0.000215  -0.000006  -0.009068
             13         14         15         16         17         18
     1  O    0.000036  -0.000012   0.000000   0.000000  -0.000012   0.000000
     2  C    0.001457  -0.000004   0.000002   0.000000   0.000391   0.000055
     3  C   -0.000045   0.000391  -0.000021   0.000055  -0.000004   0.000000
     4  O    0.002110   0.000000   0.000000   0.000000   0.000014   0.000001
     5  O    0.000000   0.000014   0.000000   0.000001   0.000000   0.000000
     6  C    0.000054   0.266977  -0.051855  -0.046014  -0.062010   0.002997
     7  H    0.000001  -0.031447  -0.001021  -0.000993   0.002133  -0.000045
     8  C    0.003349  -0.103360  -0.001003   0.003981   0.010152  -0.000346
     9  H   -0.000031   0.001770  -0.000041  -0.000021   0.000025   0.000001
    10  C   -0.037536   0.010152   0.000043  -0.000346  -0.103359   0.003981
    11  H   -0.001859   0.000025  -0.000005   0.000001   0.001770  -0.000021
    12  C    0.395514  -0.062010   0.003450   0.002997   0.266977  -0.046014
    13  H    0.412468   0.002133  -0.000017  -0.000045  -0.031447  -0.000993
    14  C    0.002133   5.441406   0.396792   0.387071   0.231153  -0.037062
    15  H   -0.000017   0.396792   0.473368  -0.026083  -0.042566   0.002062
    16  H   -0.000045   0.387071  -0.026083   0.495890  -0.037061  -0.004335
    17  C   -0.031447   0.231153  -0.042566  -0.037061   5.441407   0.387070
    18  H   -0.000993  -0.037062   0.002062  -0.004335   0.387070   0.495891
    19  H   -0.001021  -0.042566  -0.005571   0.002062   0.396792  -0.026083
    20  C    0.000595  -0.031966   0.001586  -0.003354  -0.005445   0.001098
    21  H   -0.000008  -0.001203   0.000019   0.002414  -0.000225  -0.000145
    22  C   -0.011987  -0.005444   0.000032   0.001098  -0.031967  -0.003354
    23  H   -0.000103  -0.000225   0.000008  -0.000145  -0.001204   0.002414
             19         20         21         22         23
     1  O    0.000000  -0.106659   0.001388  -0.106659   0.001388
     2  C   -0.000021  -0.071507   0.002091   0.140744  -0.022232
     3  C    0.000002   0.140744  -0.022232  -0.071507   0.002091
     4  O    0.000000   0.003746  -0.000002  -0.083333  -0.000965
     5  O    0.000000  -0.083333  -0.000965   0.003746  -0.000002
     6  C    0.003450   0.047623  -0.009067  -0.020870   0.000755
     7  H   -0.000017  -0.011987  -0.000103   0.000595  -0.000008
     8  C    0.000043  -0.016670   0.000215  -0.030423   0.000050
     9  H   -0.000005   0.000986  -0.000006  -0.000164   0.000000
    10  C   -0.001003  -0.030422   0.000050  -0.016670   0.000215
    11  H   -0.000041  -0.000164   0.000000   0.000986  -0.000006
    12  C   -0.051855  -0.020871   0.000755   0.047623  -0.009068
    13  H   -0.001021   0.000595  -0.000008  -0.011987  -0.000103
    14  C   -0.042566  -0.031966  -0.001203  -0.005444  -0.000225
    15  H   -0.005571   0.001586   0.000019   0.000032   0.000008
    16  H    0.002062  -0.003354   0.002414   0.001098  -0.000145
    17  C    0.396792  -0.005445  -0.000225  -0.031967  -0.001204
    18  H   -0.026083   0.001098  -0.000145  -0.003354   0.002414
    19  H    0.473367   0.000032   0.000008   0.001586   0.000019
    20  C    0.000032   6.011532   0.388051   0.177473  -0.024396
    21  H    0.000008   0.388051   0.374449  -0.024396  -0.000082
    22  C    0.001586   0.177473  -0.024396   6.011532   0.388051
    23  H    0.000019  -0.024396  -0.000082   0.388051   0.374448
 Mulliken atomic charges:
              1
     1  O   -0.712526
     2  C    0.915269
     3  C    0.915269
     4  O   -0.590397
     5  O   -0.590398
     6  C   -0.250598
     7  H    0.267375
     8  C   -0.227024
     9  H    0.268267
    10  C   -0.227024
    11  H    0.268267
    12  C   -0.250597
    13  H    0.267374
    14  C   -0.422585
    15  H    0.250822
    16  H    0.222828
    17  C   -0.422585
    18  H    0.222828
    19  H    0.250822
    20  C   -0.366690
    21  H    0.288996
    22  C   -0.366690
    23  H    0.288997
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  O   -0.712526
     2  C    0.915269
     3  C    0.915269
     4  O   -0.590397
     5  O   -0.590398
     6  C    0.016777
     8  C    0.041243
    10  C    0.041243
    12  C    0.016777
    14  C    0.051065
    17  C    0.051065
    20  C   -0.077694
    22  C   -0.077693
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Electronic spatial extent (au):  <'R**2>=           1863.5044
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -6.3214    Y=              0.0000    Z=             -2.2649  Tot=              6.7149
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -85.1160   YY=            -85.0873   ZZ=            -71.4822
   XY=              0.0000   XZ=             -0.5001   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -4.5541   YY=             -4.5255   ZZ=              9.0796
   XY=              0.0000   XZ=             -0.5001   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -15.1280  YYY=             -0.0003  ZZZ=              0.4052  XYY=            -31.8144
  XXY=              0.0001  XXZ=            -12.6514  XZZ=              9.4466  YZZ=              0.0000
  YYZ=             -2.8821  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1229.6298 YYYY=           -860.8727 ZZZZ=           -368.3533 XXXY=              0.0002
 XXXZ=             -4.7203 YYYX=             -0.0001 YYYZ=              0.0001 ZZZX=             24.6913
 ZZZY=             -0.0001 XXYY=           -394.5429 XXZZ=           -276.8133 YYZZ=           -179.7689
 XXYZ=              0.0002 YYXZ=              2.3095 ZZXY=             -0.0001
 N-N= 8.247004252289D+02 E-N=-3.066552593713D+03  KE= 6.044489055531D+02
  

Output text. 

<comment class="example.output" id="l601.popanal">
<module cmlx:templateRef="l601.popanal">
      <module cmlx:lineCount="4" cmlx:templateRef="l4601.occupied">
         <list cmlx:templateRef="occ">
            <array dataType="xsd:string" dictRef="g:occorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
         </list>
         <list cmlx:templateRef="occ">
            <array dataType="xsd:string" dictRef="g:occorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
            <array dataType="xsd:string" dictRef="g:occorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
            <array dataType="xsd:string" dictRef="g:occorbs" size="11">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
         </list>
      </module>
      <module cmlx:lineCount="8" cmlx:templateRef="l4601.virtual">
         <list cmlx:templateRef="virt">
            <array dataType="xsd:string" dictRef="g:virtorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
         </list>
         <list cmlx:templateRef="virt">
            <array dataType="xsd:string" dictRef="g:virtorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
            <array dataType="xsd:string" dictRef="g:virtorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
            <array dataType="xsd:string" dictRef="g:virtorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
            <array dataType="xsd:string" dictRef="g:virtorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
            <array dataType="xsd:string" dictRef="g:virtorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
            <array dataType="xsd:string" dictRef="g:virtorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
            <array dataType="xsd:string" dictRef="g:virtorbs" size="6">(A) (A) (A) (A) (A) (A)</array>
         </list>
      </module>
      <module cmlx:lineCount="2" cmlx:templateRef="l601.state">
         <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
      </module>
      <module cmlx:lineCount="28" cmlx:templateRef="l601.alphabetaeigen">
         <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-20.52168 -20.46630 -20.46585 -11.35040 -11.34946 -11.22473 -11.22393 -11.22312 -11.22288 -11.20313 -11.20278 -11.19492 -11.19453 -1.50186 -1.43500 -1.38485 -1.18289 -1.11698 -1.05030 -1.04827 -0.94032 -0.88084 -0.85110 -0.83643 -0.79764 -0.73423 -0.69779 -0.69370 -0.68645 -0.65461 -0.65387 -0.63349 -0.61812 -0.61790 -0.60770 -0.57953 -0.57132 -0.55915 -0.53480 -0.51230 -0.50145 -0.48347 -0.46607 -0.45949 -0.43659 -0.36229 -0.32444</array>
         <array dataType="xsd:double" dictRef="g:alphavirt" size="90">0.07339 0.09473 0.18748 0.22031 0.23633 0.26848 0.27712 0.28222 0.31404 0.32337 0.32823 0.32986 0.36296 0.36592 0.36870 0.38871 0.41148 0.41332 0.42258 0.45866 0.47903 0.48362 0.56226 0.57578 0.64963 0.66597 0.68659 0.70559 0.84615 0.86100 0.87238 0.92484 0.93682 0.94051 0.96626 0.96727 0.99866 1.00620 1.02604 1.03190 1.05230 1.09013 1.09030 1.10977 1.13454 1.15774 1.16331 1.17335 1.20259 1.23267 1.27396 1.27416 1.27708 1.29188 1.30509 1.31565 1.34021 1.35603 1.36657 1.38068 1.39617 1.41430 1.45460 1.49114 1.52618 1.59559 1.62071 1.69688 1.73433 1.77582 1.83154 1.87398 1.91085 1.91430 1.94422 1.94519 1.99512 2.03822 2.04686 2.09438 2.14140 2.16336 2.42483 2.46497 2.52192 2.61856 3.24406 3.57056 3.76549 3.94609</array>
      </module>
      <module cmlx:lineCount="97" cmlx:templateRef="l601.condensed">
         <array dataType="xsd:double" dictRef="x:floatArr" size="23">8.630499 0.189927 0.189927 -0.045233 -0.045233 -0.001001 0.000036 0.002775 -0.000208 0.002775 -0.000208 -0.001001 0.000036 -0.000012 0.000000 0.000000 -0.000012 0.000000 0.000000 -0.106659 0.001388 -0.106659 0.001388</array>
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      </module>
      <module cmlx:lineCount="44" cmlx:templateRef="mulliken">
         <module cmlx:lineCount="26" cmlx:templateRef="l601.mullik">
            <scalar dataType="xsd:string" dictRef="g:title">Mulliken atomic charges:</scalar>
            <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
            <list cmlx:lineCount="23" cmlx:templateRef="row">
               <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
               <array dataType="xsd:string" dictRef="cc:elementType" size="23">O C C O O C H C H C H C H C H H C H H C H C H</array>
               <array dataType="xsd:double" dictRef="x:charge" size="23">-0.712526 0.915269 0.915269 -0.590397 -0.590398 -0.250598 0.267375 -0.227024 0.268267 -0.227024 0.268267 -0.250597 0.267374 -0.422585 0.250822 0.222828 -0.422585 0.222828 0.250822 -0.366690 0.288996 -0.366690 0.288997</array>
            </list>
            <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
         </module>
         <module cmlx:lineCount="16" cmlx:templateRef="l601.mullik">
            <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
            <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
            <list cmlx:lineCount="13" cmlx:templateRef="row">
               <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 8 10 12 14 17 20 22</array>
               <array dataType="xsd:string" dictRef="cc:elementType" size="13">O C C O O C C C C C C C C</array>
               <array dataType="xsd:double" dictRef="x:charge" size="13">-0.712526 0.915269 0.915269 -0.590397 -0.590398 0.016777 0.041243 0.041243 0.016777 0.051065 0.051065 -0.077694 -0.077693</array>
            </list>
            <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
         </module>
         <scalar dataType="xsd:double" dictRef="g:electextent2">1863.5044</scalar>
      </module>
      <module cmlx:lineCount="18" cmlx:templateRef="multipole">
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         <scalar dataType="xsd:double" dictRef="x:dipole">6.7149</scalar>
         <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.1160 -85.0873 -71.4822</array>
         <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0000 -0.5001 0.0000</array>
         <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.5541 -4.5255 9.0796 0.0000 -0.5001 0.0000</array>
         <array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.1280 -0.0003 0.4052 -31.8144 0.0001 -12.6514 9.4466 0.0000 -2.8821 0.0000</array>
         <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1229.6298 -860.8727 -368.3533 0.0002 -4.7203 -0.0001 0.0001 24.6913 -0.0001 -394.5429 -276.8133 -179.7689 0.0002 2.3095 -0.0001</array>
      </module>
   </module>



  </comment>