l301.basis2

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l301.basis2
name l301.basis2
pattern \s+Gen eralsbasissreadsfromscards.*
endPattern \s*NAtoms=.*
repeat *
endOffset 1
xml:base l301/l301.basis2.xml

Comment.

symmadapt can not appear in result, so we add a conditional template, then gather this two modules into one

Input.

General basis read from cards:  (5D, 7F)
Centers:   1
sto-3g
******
Centers:   2
6-31g
******
Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.





Integral buffers will be    131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
    3 basis functions,     7 primitive gaussians,     3 cartesian basis functions
    1 alpha electrons        1 beta electrons
      nuclear repulsion energy         0.8819620143 Hartrees.



Integral buffers will be    131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
  305 basis functions,   554 primitive gaussians,   322 cartesian basis functions
   64 alpha electrons       64 beta electrons
      nuclear repulsion energy      1179.5598964811 Hartrees.

IExCor=  404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX=  0.000000
ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
NAtoms=    2 NActive=    2 NUniq=    2 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F

Input.

General basis read from cards:  (5D, 7F)
 Centers:   1
 lanl2dz
 ****
 Centers:   5  6
 lanl2dz
 D 1 1.00
     Exponent=  3.8700000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:   3 10 11 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
 Centers:  37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56
 Centers:  57 58 59 60 61 62 63 64 65 X 102 103 104 106 108  2 12 13 14 15
 Centers:  16 17 18 19 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81
 Centers:  82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100105
 Centers: 107109110111  4  7  8  9
 6-31g(d,p)
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 Ernie:  1 primitive shells out of 250 were deleted.
 ======================================================================================================
                                       Pseudopotential Parameters
 ======================================================================================================
  Center     Atomic      Valence      Angular      Power
  Number     Number     Electrons     Momentum     of R      Exponent        Coefficient   SO-Coeffient
 ======================================================================================================
    1         45           17
                                      F and up
                                                     0      600.3243032       -0.05389580    0.00000000
                                                     1      157.6910176      -20.13162820    0.00000000
                                                     2       49.8841995     -105.36541210    0.00000000
                                                     2       15.5966895      -42.32743700    0.00000000
                                                     2        5.5099296       -3.66540430    0.00000000
                                      S - F
                                                     0       59.3442526        2.97537280    0.00000000
                                                     1       83.7426061       25.12303060    0.00000000
                                                     2       18.4530248      626.09261450    0.00000000
                                                     2       12.4194606     -812.25493850    0.00000000
                                                     2        8.8172913      467.37293400    0.00000000
                                      P - F
                                                     0       53.4309068        4.95372130    0.00000000
                                                     1       65.6671843       20.48711160    0.00000000
                                                     2       16.8369862      598.01201390    0.00000000
                                                     2       11.3042136     -718.40590280    0.00000000
                                                     2        8.0312444      382.81731510    0.00000000
                                      D - F
                                                     0       64.3993653        3.02795320    0.00000000
                                                     1       43.4625053       24.75265160    0.00000000
                                                     2       19.4020301      142.68442890    0.00000000
                                                     2        4.6879328       32.14068570    0.00000000
    2          1
                                   No pseudopotential on this center.
    3          6
                                   No pseudopotential on this center.
    4          8
                                   No pseudopotential on this center.
    5         15            5
                                      D and up
                                                     1      462.1211423      -10.00000000    0.00000000
                                                     2       93.6863701      -79.48646580    0.00000000
                                                     2       21.2349094      -28.36682510    0.00000000
                                                     2        6.3388415       -9.85775890    0.00000000
                                                     2        2.0620684       -1.01637830    0.00000000
                                      S - D
                                                     0       78.0831823        3.00000000    0.00000000
                                                     1       58.9576810       12.91041540    0.00000000
                                                     2       36.0571255      150.02502980    0.00000000
                                                     2       11.2464453       71.70831460    0.00000000
                                                     2        2.6757561       23.03970120    0.00000000
    ...
    ======================================================================================================
     There are   305 symmetry adapted basis functions of A   symmetry.
     Integral buffers will be    131072 words long.
     Raffenetti 2 integral format.
     Two-electron integral symmetry is turned on.
       305 basis functions,   554 primitive gaussians,   322 cartesian basis functions
        64 alpha electrons       64 beta electrons
           nuclear repulsion energy      1179.5598964811 Hartrees.
     IExCor=  404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX=  0.000000
     ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
     IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
     NAtoms=  111 NActive=   31 NUniq=   31 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F

Output text.

<comment class="example.output" id="l301.basis2">
           <module cmlx:lineCount="18" cmlx:templateRef="l301.basis2">
               <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
               <module cmlx:lineCount="3" cmlx:templateRef="centers">
                <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">1</array>
                <scalar dataType="xsd:string" dictRef="cc:basis">sto-3g</scalar>
               </module>
               <module cmlx:lineCount="3" cmlx:templateRef="centers">
                <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">2</array>
                <scalar dataType="xsd:string" dictRef="cc:basis">6-31g</scalar>
               </module>
               <module cmlx:lineCount="1" cmlx:templateRef="ernie">
                <scalar dataType="xsd:double" dictRef="g:thresh">0.001</scalar>
                <scalar dataType="xsd:double" dictRef="g:tol">1.0E-6</scalar>
                <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
               </module>
               <module cmlx:lineCount="6" cmlx:templateRef="symaddnuc">
                <scalar dataType="xsd:integer" dictRef="g:buffer">131072</scalar>
                <scalar dataType="xsd:string" dictRef="g:integralformat">Raffenetti 2</scalar>
                <scalar dataType="xsd:string" dictRef="g:twoe">Two-electron</scalar>
                <scalar dataType="xsd:string" dictRef="x:symmetrystatus">off</scalar>
                <scalar dataType="xsd:integer" dictRef="cc:basiscount">3</scalar>
                <scalar dataType="xsd:integer" dictRef="g:primbasis">7</scalar>
                <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">3</scalar>
                <scalar dataType="xsd:integer" dictRef="cc:alphae">1</scalar>
                <scalar dataType="xsd:integer" dictRef="cc:betae">1</scalar>
                <scalar dataType="xsd:double" dictRef="cc:nucrepener">0.8819620143</scalar>
               </module>
                <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX=  0.000000</scalar>
                <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0</scalar>
               <module cmlx:lineCount="1" cmlx:templateRef="natoms">
                <list cmlx:templateRef="natoms">
                 <list>
                  <scalar dataType="xsd:integer" dictRef="cc:natoms">2</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">2</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">2</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">0.75</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">80</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                 </list>
                </list>
               </module>
              </module>
    </comment>

Output text.

<comment class="example.output" id="l301.basis2a">
          <module cmlx:lineCount="80" cmlx:templateRef="l301.basis2">
           <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
           <module cmlx:lineCount="3" cmlx:templateRef="centers">
            <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">1</array>
            <scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</scalar> ****
            </module>
           <module cmlx:lineCount="5" cmlx:templateRef="centers">
            <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">5 6</array>
            <scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</scalar>
            <list cmlx:templateRef="shell">
             <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
             <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
             <scalar dataType="xsd:double" dictRef="x:scale">1.0</scalar>
             <array dataType="xsd:double" dictRef="x:exponent" size="1">0.387</array>
             <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0</array>
            </list>
           </module>
           <module cmlx:lineCount="8" cmlx:templateRef="centers">
            <array dataType="xsd:integer" dictRef="cc:atomcount" size="108">3 10 11 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 12 102 103 104 106 108 2 12 13 14 15 16 17 18 19 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 105 107 109 110 111 4 7 8 9</array>
            <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
           </module>
           <module cmlx:lineCount="1" cmlx:templateRef="ernie">
            <scalar dataType="xsd:double" dictRef="g:thresh">0.001</scalar>
            <scalar dataType="xsd:double" dictRef="g:tol">1.0E-6</scalar>
            <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
           </module>
           <module cmlx:lineCount="1" cmlx:templateRef="erniedeleted">
            <list cmlx:templateRef="deleted">
             <list>
              <scalar dataType="xsd:integer" dictRef="g:erniedeleted">1</scalar>
              <scalar dataType="xsd:integer" dictRef="g:ernietotal">250</scalar>
             </list>
            </list>
           </module>
            <module cmlx:templateRef="pseudopot">
               <module cmlx:templateRef="atom">
                  <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:elementType">45</scalar>
                  <scalar dataType="xsd:integer" dictRef="x:valelectrons">17</scalar>
                  <module cmlx:templateRef="header">
                     <module cmlx:templateRef="params">
                        <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                        <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                        <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">600.3243032 157.6910176 49.8841995 15.5966895 5.5099296</array>
                        <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430</array>
                        <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                     </module>
                     <module cmlx:templateRef="params">
                        <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                        <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                        <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">59.3442526 83.7426061 18.4530248 12.4194606 8.8172913</array>
                        <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400</array>
                        <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                     </module>
                     <module cmlx:templateRef="params">
                        <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                        <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                        <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">53.4309068 65.6671843 16.8369862 11.3042136 8.0312444</array>
                        <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510</array>
                        <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                     </module>
                     <module cmlx:templateRef="params">
                        <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                        <array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
                        <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">64.3993653 43.4625053 19.4020301 4.6879328</array>
                        <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">3.02795320 24.75265160 142.68442890 32.14068570</array>
                        <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="atom">
                  <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
               </module>
               <module cmlx:templateRef="atom">
                  <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
               </module>
               <module cmlx:templateRef="atom">
                  <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
               </module>
               <module cmlx:templateRef="atom">
                  <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:elementType">15</scalar>
                  <scalar dataType="xsd:integer" dictRef="x:valelectrons">5</scalar>
                  <module cmlx:templateRef="header">
                     <module cmlx:templateRef="params">
                        <scalar dataType="xsd:string" dictRef="cc:angmomentum">D and up</scalar>
                        <array dataType="xsd:integer" dictRef="g:powerofr" size="5">1 2 2 2 2</array>
                        <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">462.1211423 93.6863701 21.2349094 6.3388415 2.0620684</array>
                        <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-10.00000000 -79.48646580 -28.36682510 -9.85775890 -1.01637830</array>
                        <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                     </module>
                     <module cmlx:templateRef="params">
                        <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - D</scalar>
                        <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                        <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">78.0831823 58.9576810 36.0571255 11.2464453 2.6757561</array>
                        <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">3.00000000 12.91041540 150.02502980 71.70831460 23.03970120</array>
                        <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                     </module>
                  </module>
               </module>
            </module>
           <module cmlx:lineCount="6" cmlx:templateRef="symaddnuc">
            <scalar dataType="xsd:integer" dictRef="g:buffer">131072</scalar>
            <scalar dataType="xsd:string" dictRef="g:integralformat">Raffenetti 2</scalar>
            <scalar dataType="xsd:string" dictRef="g:twoe">Two-electron</scalar>
            <scalar dataType="xsd:string" dictRef="x:symmetrystatus">on</scalar>
            <scalar dataType="xsd:integer" dictRef="cc:basiscount">305</scalar>
            <scalar dataType="xsd:integer" dictRef="g:primbasis">554</scalar>
            <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">322</scalar>
            <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
            <scalar dataType="xsd:integer" dictRef="cc:betae">64</scalar>
            <scalar dataType="xsd:double" dictRef="cc:nucrepener">1179.5598964811</scalar>
            <array dataType="xsd:integer" dictRef="cc:adapted" size="1">305</array>
            <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
           </module>
           <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX=  0.000000</scalar>
           <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
           <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0</scalar>
           <module cmlx:lineCount="1" cmlx:templateRef="natoms">
            <list cmlx:templateRef="natoms">
             <list>
              <scalar dataType="xsd:integer" dictRef="cc:natoms">111</scalar>
              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
              <scalar dataType="xsd:double" dictRef="g:sfac">0.75</scalar>
              <scalar dataType="xsd:integer" dictRef="g:natfmm">80</scalar>
              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
             </list>
            </list>
           </module>
          </module>
    </comment>

Template definition.

<record id="diffuse">\s+General\sbasis\sread\sfrom\scards\:\s+{X,cc:diffuse}</record>
<transform process="pullup" xpath="./cml:list/cml:scalar[@dictRef='cc:diffuse']" />
<templateList>  <template id="centers" pattern="\s+Centers\:\s{1,3}\S.*" endPattern="\s+\*\*\*\*.*" endOffset="1" repeat="*">    <record id="atomcount" repeat="*" makeArray="true">\s+Centers\:\s+{1_20I3,cc:atomcount}\s*</record>    <transform process="pullup" xpath="./descendant-or-self::cml:list/cml:array" />    <templateList>      <template id="basis" pattern="\s+\S+\s*" endPattern=".*" endOffset="0">        <record id="basis">{X,cc:basis}</record>        <transform process="pullup" xpath="./cml:list/cml:scalar" repeat="2" />
                </template>      <template id="shell" pattern="\s+\S+\s+\S+\s+\S+\s*" endPattern="\s+\S+\s+\S+\s+\S+\s*" endPattern2="\s+\*\*\*\*.*" endOffset="0" repeat="*">        <record id="shell">{A,x:itype}{I,x:ngauss}{F,x:scale}</record>        <record id="shell1" repeat="*" makeArray="true">\s+Exponent\={E,x:exponent}Coefficients\={E,x:coeficient}</record>        <transform process="move" to="./descendant-or-self::cml:list[@cmlx:templateRef='shell']" xpath="./descendant-or-self::cml:list[@cmlx:templateRef='shell1']/*" />        <transform process="pullup" xpath="./descendant-or-self::cml:list[@cmlx:templateRef='shell']/cml:list/cml:scalar" />        <transform process="pullup" xpath="./descendant-or-self::cml:list[@cmlx:templateRef='shell']" />
                </template>
            </templateList>
        </template>  <template id="centers" pattern="\s+Centers\:\s{4,}\S.*" endPattern="\s+\*\*\*\*.*" endOffset="1" repeat="*">    <record id="atomcount" repeat="*" makeArray="true">\s+Centers\:\s{1_10I7,cc:atomcount}\s*</record>    <transform process="pullup" xpath="./descendant-or-self::cml:list/cml:array" />    <templateList>      <template id="basis" pattern="\s+\S+\s*" endPattern=".*" endOffset="0">        <record id="basis">{X,cc:basis}</record>        <transform process="pullup" xpath="./cml:list/cml:scalar" repeat="2" />
                </template>      <template id="shell" pattern="\s+\S+\s+\S+\s+\S+\s*" endPattern="\s+\S+\s+\S+\s+\S+\s*" endPattern2="\s+\*\*\*\*.*" endOffset="0" repeat="*">        <record id="shell">{A,x:itype}{I,x:ngauss}{F,x:scale}</record>        <record id="shell1" repeat="*" makeArray="true">\s+Exponent\={E,x:exponent}Coefficients\={E,x:coeficient}</record>        <transform process="move" to="./descendant-or-self::cml:list[@cmlx:templateRef='shell']" xpath="./descendant-or-self::cml:list[@cmlx:templateRef='shell1']/*" />        <transform process="pullup" xpath="./descendant-or-self::cml:list[@cmlx:templateRef='shell']/cml:list/cml:scalar" />        <transform process="pullup" xpath="./descendant-or-self::cml:list[@cmlx:templateRef='shell']" />
                </template>
            </templateList>
        </template>
    </templateList>
<templateList>  <template id="ernie" pattern="\s*Ernie.*" endPattern=".*">    <record id="ernie" repeat="*">\s*Ernie:\sThresh={E,g:thresh}\s*Tol={E,g:tol}\s*Strict={A,g:strict}\.\s*</record>
        </template>  <template id="erniedeleted" pattern="\sErnie\:\s+\d+\s+primitive\sshells.*deleted.*" endPattern=".*" endOffset="0">    <record id="deleted">\sErnie\:{I,g:erniedeleted}primitive\sshells\sout\sof{I,g:ernietotal}were\sdeleted\.\s*</record>
        </template>
    </templateList>
<transform process="pullup" xpath="./descendant-or-self::cml:list[@cmlx:templateRef='ernie']//cml:scalar" repeat="2" />
<templateList>  <template id="pseudopot" pattern="\s*\=+\s*$\s+Pseudopotential\s+Parameters\s*$\s*\=+\s*" endPattern=".*(on\sthis\scenter\.|\d)$\s*\=+\s*" endOffset="1">    <templateList>      <template id="atom" pattern="\s{1,4}\d+\s+\d+.*" endPattern="(\s{1,4}\d+.*|\s*\=+\s*)" endPattern2="~" endOffset="0" repeat="*">        <templateList>          <template id="header" pattern="\s+\d+\s+\d+\s*" endPattern="\s+No\spseudopotential\son\sthis\scenter.*" endPattern2="~" endOffset="1">            <record id="header">{I,cc:serial}{I,cc:elementType}</record>            <record id="nopseudo">{X,cc:nopseudo}</record>
                        </template>          <template id="header" pattern="\s+\d+\s+\d+\s+\d+\s*" endPattern="~" endOffset="1">            <record id="header">{I,cc:serial}{I,cc:elementType}{I,x:valelectrons}</record>            <templateList>              <template id="params" pattern="\s{30,}[A-Za-z]+.*" endPattern=".*$\s{30,}[A-Za-z]+.*" endPattern2="~" endOffset="1" repeat="*">                <record id="angmomentum">{X,cc:angmomentum}</record>                <record id="values" repeat="*" makeArray="true">{I,g:powerofr}{F,cc:basisexponent}{F,cc:expcoeff}{F,g:socoeff}</record>
                                </template>
                            </templateList>
                        </template>
                    </templateList>
                </template>
            </templateList>    <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:serial' or @dictRef='cc:elementType' or @dictRef='x:valelectrons']" repeat="3" />    <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:nopseudo']" repeat="2" />    <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:angmomentum']" />    <transform process="pullup" xpath=".//cml:array" />    <transform process="delete" xpath=".//cml:list[count(*)=0]" />
        </template>
    </templateList>
<templateList id="symadnucl">  <template pattern="\s*There\sare.*" endPattern="\s+((?!(There)).)*" id="symmadapt" endOffset="0">    <record id="symmadapt" repeat="*" makeArray="true">\s*There\sare{I,cc:adapted}\ssymmetry\sadapted\sbasis\sfunctions\sof{A,cc:symm}symmetry\.\s*</record>    <transform process="pullup" xpath="./descendant-or-self::cml:list/*" />
        </template>  <template pattern="\s*Integral\sbuffers\swill\sbe.*" endPattern="\s*nuclear repulsion.*" id="symaddnuc" endOffset="1">    <record id="buffer">\s*Integral\sbuffers\swill\sbe{I,g:buffer}\s*words\slong\.\s*</record>    <record id="raff">\s*{X,g:integralformat}\sintegral\sformat\.\s*</record>    <record id="twoe">\s*{X,g:twoe}\sintegral\ssymmetry\sis\sturned{X,x:symmetrystatus}\.\s*</record>    <record id="basiscount">\s*{I,cc:basiscount}basis\sfunctions,{I,g:primbasis}primitive\sgaussians,{I,cc:cartesianbasis}cartesian\sbasis\sfunctions\s*</record>    <record id="alphabeta">\s*{I,cc:alphae}alpha\selectrons\s*{I,cc:betae}beta\selectrons\s*</record>    <record id="nucrep">\s*nuclear\srepulsion\senergy\s*{F,cc:nucrepener}Hartrees\.\s*</record>    <transform process="pullup" xpath="./descendant-or-self::cml:list/*" />
        </template>  <template id="dispersion" pattern="\s+R6Disp.*" endPattern=".*" repeat="*">    <record>\s+R6Disp:{X,g:empdispersion}Dispersion\senergy={F,g:dispenergy}Hartrees.*</record>    <transform process="addUnits" xpath=".//cml:scalar[@dictRef='g:dispenergy']" units="nonsi:hartree" />
        </template>
    </templateList>
<transform process="move" xpath="./descendant-or-self::cml:module[@cmlx:templateRef='symmadapt']/*" to="./descendant-or-self::cml:module[@cmlx:templateRef='symaddnuc']" />
<transform process="delete" xpath="./descendant-or-self::cml:module[@cmlx:templateRef='symmadapt'][count(*)=0]" />
<templateList id="misc">  <template pattern="\s*((IExCor)|(ScaDFX)|(IRadAn)).*" repeat="*" endPattern=".*" id="misc">    <record id="misc">\s*{X,g:misc}\s*</record>    <transform process="pullup" xpath="./cml:list/*" repeat="2" />
        </template>
    </templateList>
<templateList id="natoms">  <template pattern="\s*NAtoms=.*" endPattern=".*" endPattern2="~" repeat="*" id="natoms">    <record id="natoms" repeat="*">\s*NAtoms={I,cc:natoms}\sNActive={I,cc:nactiveatoms}\sNUniq={I,cc:uniqatoms}\sSFac={E,g:sfac}\sNAtFMM={I,g:natfmm}.*\sBig={A,g:big}\s*</record>
        </template>
    </templateList>
<transform process="delete" xpath="./descendant-or-self::cml:list[count(*)=0]" />
<transform process="delete" xpath="./descendant-or-self::cml:list[count(*)=0]" />
<transform process="delete" xpath="./descendant-or-self::cml:module[count(*)=0]" />
<transform process="delete" xpath="./descendant-or-self::cml:module[@cmlx:templateRef='NULL_ID']" />