l9999.archive

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l9999.archive
name Gaussian archive
repeat *
pattern \s*1\1.*
endPattern .*@s*
endOffset 1
xml:base l9999/l9999.archive.xml

Input.

1\1\GINC-DEEPTHOUGHT\Freq\RB3LYP\6-31G(d)\C1H4\WWW-DATA\20-Nov-2006\0\
\#N GEOM=ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31G(D) FREQ\\C
H4\\0,1\C,0.,0.,0.\H,0.0000000995,0.0000001925,1.09326594\H,1.03074097
99,0.0000001096,-0.3644220738\H,-0.5153703892,-0.8926480531,-0.3644217
759\H,-0.5153706902,0.892647751,-0.3644220902\\Version=x86-Linux-G03Re
vB.04\State=1-A1\HF=-40.5183892\RMSD=8.723e-11\RMSF=8.224e-08\Dipole=0
.,0.,0.\DipoleDeriv=0.0007872,0.,0.,0.,0.0007871,0.,0.,0.,0.0007871,0.
0733391,0.,0.,0.,0.0733391,0.,0.,0.,-0.1472685,-0.1227565,0.,0.0693303
,0.,0.0733391,0.,0.0693303,0.,0.0488271,0.0243152,-0.0849119,-0.034665
1,-0.0849119,-0.0737327,-0.0600418,-0.0346651,-0.0600418,0.0488271,0.0
243151,0.0849119,-0.0346652,0.0849119,-0.0737326,0.0600418,-0.0346652,
0.0600418,0.0488271\Polar=12.3528403,0.,12.3528403,0.,0.,12.3528403\PG
=TD [O(C1),4C3(H1)]\NImag=0\\0.55936081,0.,0.55936081,0.,0.,0.55936081
,-0.04828560,0.,-0.00000003,0.04683066,0.,-0.04828560,-0.00000005,0.,0
.04683066,-0.00000003,-0.00000005,-0.32294941,0.00000003,0.00000005,0.
34888521,-0.29243119,-0.00000003,0.08631853,0.00266595,0.,-0.00067139,
0.31532358,-0.00000003,-0.04828560,0.,0.,-0.00169598,0.,0.00000003,0.0
4683066,0.08631853,0.,-0.07880382,0.03266432,0.,-0.00864527,-0.0949266
1,-0.00000001,0.08039229,-0.10932197,-0.10571814,-0.04315922,-0.000605
50,0.00188877,0.00033570,-0.01277916,-0.02604072,-0.01202812,0.1139538
6,-0.10571814,-0.23139487,-0.07475399,0.00188877,0.00157546,0.00058144
,0.00117778,0.00157546,0.00158693,0.11626084,0.24820043,-0.04315922,-0
.07475399,-0.07880377,-0.01633216,-0.02828814,-0.00864526,0.00463974,0
.01121013,0.00352839,0.04746326,0.08220880,0.08039224,-0.10932205,0.10
571817,-0.04315928,-0.00060550,-0.00188877,0.00033570,-0.01277917,0.02
604071,-0.01202812,0.00875278,-0.01360924,0.00738839,0.11395394,0.1057
1817,-0.23139475,0.07475403,-0.00188877,0.00157547,-0.00058144,-0.0011
7778,0.00157546,-0.00158694,0.01360926,-0.01995648,0.00962320,-0.11626
087,0.24820029,-0.04315928,0.07475403,-0.07880382,-0.01633217,0.028288
13,-0.00864527,0.00463974,-0.01121013,0.00352840,0.00738838,-0.0096231
9,0.00352839,0.04746332,-0.08220885,0.08039230\\0.,0.,0.,0.,0.,0.00000
016,0.00000015,0.,-0.00000005,-0.00000008,-0.00000013,-0.00000005,-0.0
0000008,0.00000013,-0.00000005\\\@

Input.

1\1\GINC-NODE14\FOpt\RmPWB95\6-31+G(d,p)\C6H6\CHS60A\20-Dec-2006\0\\#P
 MPWB95/6-31+G(D,P) OPT IOP(3/76=0560004400)\\C6H6\\0,1\C,-1.199436146
,0.000108374,-0.692895244\C,-1.1997870291,0.0000494988,0.6923899408\C,
-0.0003725352,-0.000062626,1.3852181119\C,1.1994361263,-0.0000207388,0
.6928951784\C,1.1997870865,-0.000074954,-0.6923898907\C,0.0003724101,0
.000004154,-1.3852180471\H,-0.0000210567,-0.000012287,-2.464579461\H,2
.1343699613,-0.0001463039,-1.2323375368\H,2.1343258295,-0.0000145518,1
.2322835079\H,0.000021602,-0.0001407185,2.4645795069\H,-2.134370065,0.
0000834863,1.2323373633\H,-2.1343257471,0.0002081267,-1.2322836765\\Ve
rsion=x86-Linux-G03RevB.04\State=1-A\HF=-232.1379445\RMSD=3.238e-09\RM
SF=6.157e-05\Dipole=-0.0000003,-0.0000071,0.0000003\PG=C01 [X(C6H6)]\\
@

Input.

1\1\GINC-ALTIX\Force\ROHF\4-31G\C1H3(2)\FRISCH\12-Jun-2010\1\\#p rohf/
4-31g pop=(reg,npa) test force scf=conventional\\Gaussian Test Job 002
 (Part 1): METHYL RADICAL,C3V,2-A-1,UHF/4-31G STRUCTURE using L502\\0,
2\C\X,1,1.\H,1,R,2,A\H,1,R,2,A,3,120.,0\H,1,R,2,A,3,-120.,0\\R=1.07046
\A=90.08384\\Version=IA64L-G09RevB.01\State=2-A1\HF=-39.5017819\RMSD=3
.598e-09\RMSF=6.166e-04\Dipole=0.,0.,-0.0014405\Quadrupole=0.3811032,0
.3811032,-0.7622064,0.,0.,0.\PG=C03V [C3(C1),3SGV(H1)]\\@

Output text.

<comment class="example.output" id="l9999.archive">
    <module cmlx:templateRef="l9999.archive">
      <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-DEEPTHOUGHT</scalar>
      <scalar dataType="xsd:string" dictRef="g:operation">Freq</scalar>
      <scalar dataType="xsd:string" dictRef="cc:method">RB3LYP</scalar>
      <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
      <scalar dataType="xsd:string" dictRef="cc:jobname">WWW-DATA</scalar>
      <scalar dataType="xsd:date" dictRef="cc:date">2006-11-20T00:00:00Z</scalar>
      <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
      <scalar dataType="xsd:string" dictRef="g:keyword">#N</scalar>
      <scalar dataType="xsd:string" dictRef="g:keyword">GEOM=ALLCHECK</scalar>
      <scalar dataType="xsd:string" dictRef="g:keyword">GUESS=READ</scalar>
      <scalar dataType="xsd:string" dictRef="g:keyword">SCRF=CHECK</scalar>
      <scalar dataType="xsd:string" dictRef="g:keyword">GENCHK</scalar>
      <scalar dataType="xsd:string" dictRef="g:keyword">RB3LYP/6-31G(D)</scalar>
      <scalar dataType="xsd:string" dictRef="g:keyword">FREQ</scalar>
      <scalar dataType="xsd:string" dictRef="cc:title">CH4</scalar>
      <scalar dataType="xsd:string" dictRef="cc:version">x86-Linux-G03RevB.04</scalar>
      <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A1</scalar>
      <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-40.5183892</scalar>
      <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.723E-11</scalar>
      <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.224E-8</scalar>
      <array dataType="xsd:double" size="3" dictRef="cc:dipole" units="nonsi:debye">0.0 0.0 0.0</array>
      <array dataType="xsd:double" size="45" dictRef="cc:dipolederiv" units="nonsi:unknown">7.872E-4 0.0 0.0 0.0 7.871E-4 0.0 0.0 0.0 7.871E-4 0.0733391 0.0 0.0 0.0 0.0733391 0.0 0.0 0.0 -0.1472685 -0.1227565 0.0 0.0693303 0.0 0.0733391 0.0 0.0693303 0.0 0.0488271 0.0243152 -0.0849119 -0.0346651 -0.0849119 -0.0737327 -0.0600418 -0.0346651 -0.0600418 0.0488271 0.0243151 0.0849119 -0.0346652 0.0849119 -0.0737326 0.0600418 -0.0346652 0.0600418 0.0488271</array>
      <array dataType="xsd:double" size="6" dictRef="cc:polarizability" units="nonsi:unknown">12.3528403 0.0 12.3528403 0.0 0.0 12.3528403</array>
      <scalar dataType="xsd:string" dictRef="cc:pointgroup">TD [O(C1),4C3(H1)]</scalar>
      <array dataType="xsd:double" size="120" dictRef="cc:forceConstants">0.55936081 0.0 0.55936081 0.0 0.0 0.55936081 -0.0482856 0.0 -3.0E-8 0.04683066 0.0 -0.0482856 -5.0E-8 0.0 0.04683066 -3.0E-8 -5.0E-8 -0.32294941 3.0E-8 5.0E-8 0.34888521 -0.29243119 -3.0E-8 0.08631853 0.00266595 0.0 -6.7139E-4 0.31532358 -3.0E-8 -0.0482856 0.0 0.0 -0.00169598 0.0 3.0E-8 0.04683066 0.08631853 0.0 -0.07880382 0.03266432 0.0 -0.00864527 -0.09492661 -1.0E-8 0.08039229 -0.10932197 -0.10571814 -0.04315922 -6.055E-4 0.00188877 3.357E-4 -0.01277916 -0.02604072 -0.01202812 0.11395386 -0.10571814 -0.23139487 -0.07475399 0.00188877 0.00157546 5.8144E-4 0.00117778 0.00157546 0.00158693 0.11626084 0.24820043 -0.04315922 -0.07475399 -0.07880377 -0.01633216 -0.02828814 -0.00864526 0.00463974 0.01121013 0.00352839 0.04746326 0.0822088 0.08039224 -0.10932205 0.10571817 -0.04315928 -6.055E-4 -0.00188877 3.357E-4 -0.01277917 0.02604071 -0.01202812 0.00875278 -0.01360924 0.00738839 0.11395394 0.10571817 -0.23139475 0.07475403 -0.00188877 0.00157547 -5.8144E-4 -0.00117778 0.00157546 -0.00158694 0.01360926 -0.01995648 0.0096232 -0.11626087 0.24820029 -0.04315928 0.07475403 -0.07880382 -0.01633217 0.02828813 -0.00864527 0.00463974 -0.01121013 0.0035284 0.00738838 -0.00962319 0.00352839 0.04746332 -0.08220885 0.0803923</array>
      <array dataType="xsd:double" size="15" dictRef="cc:forces">0.0 0.0 0.0 0.0 0.0 1.6E-7 1.5E-7 0.0 -5.0E-8 -8.0E-8 -1.3E-7 -5.0E-8 -8.0E-8 1.3E-7 -5.0E-8</array>
      <molecule id="mol9999">
        <atomArray>
          <atom id="a1" elementType="C" x3="0.0" y3="0.0" z3="0.0" />
          <atom id="a2" elementType="H" x3="9.95E-8" y3="1.925E-7" z3="1.09326594" />
          <atom id="a3" elementType="H" x3="1.0307409799" y3="1.096E-7" z3="-0.3644220738" />
          <atom id="a4" elementType="H" x3="-0.5153703892" y3="-0.8926480531" z3="-0.3644217759" />
          <atom id="a5" elementType="H" x3="-0.5153706902" y3="0.892647751" z3="-0.3644220902" />
        </atomArray>
        <bondArray>
          <bond atomRefs2="a1 a2" id="a1_a2" order="S" />
          <bond atomRefs2="a1 a3" id="a1_a3" order="S" />
          <bond atomRefs2="a1 a4" id="a1_a4" order="S" />
          <bond atomRefs2="a1 a5" id="a1_a5" order="S" />
        </bondArray>
        <property dictRef="cml:molmass">
          <scalar dataType="xsd:double" units="unit:dalton">16.04246</scalar>
        </property>
      </molecule>
    </module>
  </comment>

Output text.

<comment class="example.output" id="l9999.archive.1">
    <module cmlx:templateRef="l9999.archive">
      <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-NODE14</scalar>
      <scalar dataType="xsd:string" dictRef="g:operation">FOpt</scalar>
      <scalar dataType="xsd:string" dictRef="cc:method">RmPWB95</scalar>
      <scalar dataType="xsd:string" dictRef="cc:basis">6-31+G(d,p)</scalar>
      <scalar dataType="xsd:string" dictRef="cc:jobname">CHS60A</scalar>
      <scalar dataType="xsd:date" dictRef="cc:date">2006-12-20T00:00:00Z</scalar>
      <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
      <scalar dataType="xsd:string" dictRef="g:keyword">#PMPWB95/6-31+G(D,P)</scalar>
      <scalar dataType="xsd:string" dictRef="g:keyword">OPT</scalar>
      <scalar dataType="xsd:string" dictRef="g:keyword">IOP(3/76=0560004400)</scalar>
      <scalar dataType="xsd:string" dictRef="cc:title">C6H6</scalar>
      <scalar dataType="xsd:string" dictRef="cc:version">x86-Linux-G03RevB.04</scalar>
      <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
      <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-232.1379445</scalar>
      <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.238E-9</scalar>
      <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.157E-5</scalar>
      <array dataType="xsd:double" size="3" dictRef="cc:dipole" units="nonsi:debye">-3.0E-7 -7.1E-6 3.0E-7</array>
      <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H6)]</scalar>
      <scalar dataType="xsd:string" dictRef="g:archive">@</scalar>
      <molecule id="mol9999">
        <atomArray>
          <atom id="a1" elementType="C" x3="-1.199436146" y3="1.08374E-4" z3="-0.692895244" />
          <atom id="a2" elementType="C" x3="-1.1997870291" y3="4.94988E-5" z3="0.6923899408" />
          <atom id="a3" elementType="C" x3="-3.725352E-4" y3="-6.2626E-5" z3="1.3852181119" />
          <atom id="a4" elementType="C" x3="1.1994361263" y3="-2.07388E-5" z3="0.6928951784" />
          <atom id="a5" elementType="C" x3="1.1997870865" y3="-7.4954E-5" z3="-0.6923898907" />
          <atom id="a6" elementType="C" x3="3.724101E-4" y3="4.154E-6" z3="-1.3852180471" />
          <atom id="a7" elementType="H" x3="-2.10567E-5" y3="-1.2287E-5" z3="-2.464579461" />
          <atom id="a8" elementType="H" x3="2.1343699613" y3="-1.463039E-4" z3="-1.2323375368" />
          <atom id="a9" elementType="H" x3="2.1343258295" y3="-1.45518E-5" z3="1.2322835079" />
          <atom id="a10" elementType="H" x3="2.1602E-5" y3="-1.407185E-4" z3="2.4645795069" />
          <atom id="a11" elementType="H" x3="-2.134370065" y3="8.34863E-5" z3="1.2323373633" />
          <atom id="a12" elementType="H" x3="-2.1343257471" y3="2.081267E-4" z3="-1.2322836765" />
        </atomArray>
        <bondArray>
          <bond atomRefs2="a1 a2" id="a1_a2" order="D" />
          <bond atomRefs2="a1 a6" id="a1_a6" order="S" />
          <bond atomRefs2="a1 a12" id="a1_a12" order="S" />
          <bond atomRefs2="a2 a3" id="a2_a3" order="S" />
          <bond atomRefs2="a2 a11" id="a2_a11" order="S" />
          <bond atomRefs2="a3 a4" id="a3_a4" order="D" />
          <bond atomRefs2="a3 a10" id="a3_a10" order="S" />
          <bond atomRefs2="a4 a5" id="a4_a5" order="S" />
          <bond atomRefs2="a4 a9" id="a4_a9" order="S" />
          <bond atomRefs2="a5 a6" id="a5_a6" order="D" />
          <bond atomRefs2="a5 a8" id="a5_a8" order="S" />
          <bond atomRefs2="a6 a7" id="a6_a7" order="S" />
        </bondArray>
        <property dictRef="cml:molmass">
          <scalar dataType="xsd:double" units="unit:dalton">78.11184</scalar>
        </property>
      </molecule>
    </module>
  </comment>

Output text.

<comment class="example.output" id="l9999.archive.2">
    <module cmlx:templateRef="l9999.archive">
      <scalar dataType="xsd:string">Version=IA64L-G09RevB.01</scalar>
      <scalar dataType="xsd:string">State=2-A1</scalar>
      <scalar dataType="xsd:string">HF=-39.5017819</scalar>
      <scalar dataType="xsd:string">RMSD=3.598e-09</scalar>
      <scalar dataType="xsd:string">RMSF=6.166e-04</scalar>
      <scalar dataType="xsd:string">Dipole=0.,0.,-0.0014405</scalar>
      <scalar dataType="xsd:string">Quadrupole=0.3811032,0.3811032,-0.7622064,0.,0.,0.</scalar>
      <scalar dataType="xsd:string">PG=C03V [C3(C1),3SGV(H1)]</scalar>
      <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-ALTIX</scalar>
      <scalar dataType="xsd:string" dictRef="g:operation">Force</scalar>
      <scalar dataType="xsd:string" dictRef="cc:method">ROHF</scalar>
      <scalar dataType="xsd:string" dictRef="cc:basis">4-31G</scalar>
      <scalar dataType="xsd:string" dictRef="cc:jobname">FRISCH</scalar>
      <scalar dataType="xsd:date" dictRef="cc:date">2010-06-12T00:00:00Z</scalar>
      <scalar dataType="xsd:string" dictRef="g:keyword">#p</scalar>
      <scalar dataType="xsd:string" dictRef="g:keyword">rohf/4-31g</scalar>
      <scalar dataType="xsd:string" dictRef="g:keyword">pop=(reg,npa)</scalar>
      <scalar dataType="xsd:string" dictRef="g:keyword">test</scalar>
      <scalar dataType="xsd:string" dictRef="g:keyword">force</scalar>
      <scalar dataType="xsd:string" dictRef="g:keyword">scf=conventional</scalar>
      <scalar dataType="xsd:string" dictRef="cc:title">Gaussian Test Job 002(Part 1): METHYL RADICAL,C3V,2-A-1,UHF/4-31G STRUCTURE using L502</scalar>
      <molecule id="zfinal">
        <zMatrix>
          <length atomRefs2="a2 a1">1.0</length>
          <length atomRefs2="a2 a1">1.07046</length>
          <angle atomRefs3="a2 a1 a3">90.08384</angle>
          <length atomRefs2="a2 a1">1.07046</length>
          <angle atomRefs3="a2 a1 a4">90.08384</angle>
          <torsion atomRefs4="a3 a2 a1 a4">120.0</torsion>
          <length atomRefs2="a2 a1">1.07046</length>
          <angle atomRefs3="a2 a1 a5">90.08384</angle>
          <torsion atomRefs4="a3 a2 a1 a5">-120.0</torsion>
        </zMatrix>
        <atomArray>
          <atom elementType="C" id="a1" x3="1.0" y3="0.0" z3="0.0" />
          <atom elementType="X" id="a2" x3="0.0" y3="0.0" z3="0.0" />
          <atom elementType="H" id="a3" x3="1.0015663864796822" y3="1.0704588539656237" z3="0.0" />
          <atom elementType="H" id="a4" x3="1.0015663864796822" y3="-0.5352294269828116" z3="0.9270445612402068" />
          <atom elementType="H" id="a5" x3="1.0015663864796822" y3="-0.5352294269828116" z3="-0.9270445612402068" />
        </atomArray>
        <formula concise="C 1 H 3" dictRef="cc:formula.user" />
      </molecule>
      <module id="moleculeRoot" />
    </module>
  </comment>

Template definition.

<record repeat="*" id="ginc">\s{X,g:ginc1}</record>
<xi:include href="l9999/l9999.archive.toplevel.xml" />
<xi:include href="l9999/l9999.archive.line1.xml" />
<transform process="delete" xpath=".//cml:scalar[@dictRef='g:archive']" />
<xi:include href="l9999/l9999.molecule.xml" />
<xi:include href="l9999/l9999.namevalue.xml" />
<transform process="createArray" xpath=".//cml:scalar[@dictRef='x:Dipole']" splitter="," from="." dictRef="cc:dipole" dataType="xsd:double" />
<transform process="createArray" xpath=".//cml:scalar[@dictRef='x:DipoleDeriv']" splitter="," from="." dictRef="cc:dipolederiv" dataType="xsd:double" />
<transform process="createArray" xpath=".//cml:scalar[@dictRef='x:Polar']" delimiter="|" splitter="," from="." dictRef="cc:polarizability" dataType="xsd:double" />
<transform process="delete" xpath=".//*[not(self::cml:property)]/cml:scalar[not(@dictRef)]" />
<transform process="delete" xpath=".//cml:scalar[@dictRef='cc:atomicNumber']" />
<transform process="moveRelative" xpath=".//cml:list/cml:scalar[@dictRef]" to="./ancestor::cml:module[@cmlx:templateRef='l9999.archive']" />
<transform process="moveRelative" xpath=".//cml:list/cml:array[@dictRef]" to="./ancestor::cml:module[@cmlx:templateRef='l9999.archive']" />
<transform process="moveRelative" xpath=".//cml:list/cml:formula" to="./ancestor::cml:module[@cmlx:templateRef='l9999.archive']" />
<transform process="addDictRef" xpath="./cml:molecule/cml:formula" value="cc:formula.calc" />
<transform process="addDictRef" xpath="./cml:formula" value="cc:formula.user" />
<transform process="move" xpath=".//cml:formula[@dictRef='cc:formula.user']" to=".//cml:molecule" />
<xi:include href="l9999/l9999.archive.addUnits.xml" />
<xi:include href="l9999/l9999.archive.delete.xml" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />