quild.iteration.coord

Table 95. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source ADF log
idquild.iteration.coord
nameQUILD iteration geometry
pattern\s*New\scoordinates\s\(angs\)\sand\ssteps\safter\sIter\_QUILD.*
endPattern.*\d+\s*$\s*
offset-1
endOffset2
repeat*
xml:basequild.iteration.coord.xml


Input. 

--------------------------------------------------------
New coordinates (angs) and steps after Iter_QUILD:     1
--------------------------------------------------------

     1  C           0.706591105    -3.802679097    -1.608644212         0.003104907    -0.001155176     0.000963408
     2  C          -0.397688600    -3.284155488    -2.331243034         0.002591074    -0.002534765     0.000892041
     3  C           0.577149202    -4.109028971    -0.191056243         0.003278041    -0.000555805     0.001009513
     4  C           2.022733947    -3.303377329    -1.840656780         0.002734255    -0.000061716     0.000647007
     5  C          -0.159039063    -2.342679492    -3.372564243         0.001827564    -0.002672294     0.000458378
     6  C          -1.645568264    -3.198606267    -1.625456336         0.002473038    -0.003992512     0.000945691
     7  C          -0.647653368    -3.963856083     0.539287983         0.002844240    -0.003594060     0.001108382
     8  C           1.847424618    -3.839318529     0.410850464         0.003308111    -0.000150670     0.000739126
     9  C           2.246462173    -2.279165651    -2.801635493         0.001989796    -0.000114794     0.000327887
    10  C           2.729730989    -3.303799576    -0.578310086         0.002779666     0.000434566     0.000625614
    11  C          -1.080787734    -1.278337489    -3.656382772         0.000954457    -0.003481972     0.000099385
    12  C           1.161806731    -1.841714265    -3.606520814         0.001395078    -0.001191453     0.000647465
    13  C          -1.837528049    -3.633303178    -0.242594267         0.002527770    -0.004252727     0.001025274
    14  C          -2.533982316    -2.109544468    -1.899950978         0.001983944    -0.004351447     0.000654388
    15  SC         -0.945178864    -1.588219494     0.239599379         0.003209610    -0.004598579    -0.001507212
    16  C          -0.549868358    -3.468923509     1.933296574         0.002677390    -0.002080965     0.000698831
    17  C           1.928836271    -3.418684715     1.738715598         0.003031582     0.000474481     0.000536877
    18  C           3.262572284    -1.321496355    -2.512107643         0.002257862     0.000333422    -0.001216655
    19  C           3.658546869    -2.282539239    -0.235808302         0.001723876     0.001485618     0.000297999
    20  C          -2.262252855    -1.122786595    -2.894234294         0.001010199    -0.004355499     0.000362293
    21  C          -0.334313223    -0.128330511    -4.074180761         0.000095470    -0.002758412     0.000507290
    22  C           1.051725897    -0.475925650    -4.039138960         0.000397686    -0.001425504     0.000485336
    23  C          -2.882775500    -2.782300566     0.310673862         0.002511599    -0.003921555     0.000917669
    24  C          -3.251832452    -1.801744004    -0.688479068         0.002731051    -0.004055766     0.000868462
    25  C          -2.747703133     0.192184164    -2.658445748        -0.000433118    -0.004761773     0.000121166
    26  C          -0.762676330     1.191723509    -3.744904283        -0.000976006    -0.003217668     0.000650530
    27  C           2.023767030     0.495729567    -3.680510004        -0.000257543    -0.000598340     0.000132333
    28  C          -2.752622551    -2.274591805     1.641492941         0.002233546    -0.003154662     0.000383781
    29  C          -3.608192867    -0.442384691    -0.395369024        -0.005569220    -0.005585740    -0.000962141
    30  C          -1.617408638    -2.651105641     2.451847614         0.002266826    -0.002441121     0.000533496
    31  C           0.738285728    -3.238635539     2.505886270         0.002681907    -0.000034551     0.000068256
    32  C          -3.093302986    -0.919969520     1.958856248         0.001239494    -0.003463271    -0.000149712
    33  C          -1.362523155    -1.563139524     3.367073161         0.001063623    -0.001884796     0.000268655
    34  C           0.986801976    -2.157840969     3.438088258         0.001655618     0.000264682    -0.000102541
    35  C           2.888457339    -2.431859633     2.126950712         0.002146568     0.001454263     0.000248798
    36  C          -3.415537271     0.519941937    -1.419959372        -0.000079451    -0.005004445     0.000566236
    37  C          -2.012687482     1.338010137    -3.080628084        -0.001632459    -0.003984764    -0.000395517
    38  C          -3.787269034     0.015601415     1.028355501         0.000056625    -0.004198118    -0.000448790
    39  C          -3.180816238     1.921432372    -1.151950537        -0.000674475    -0.004996862     0.000559371
    40  SC         -1.048630557     1.501212100    -0.029591764        -0.000807953    -0.001098881     0.004965767
    41  C          -2.241123974     2.405099785    -2.119639552        -0.000909524    -0.004900569     0.000657217
    42  C           0.222897335     2.182890767    -3.492226592        -0.001720753    -0.002566294     0.000976364
    43  C          -3.156493840     2.399244104     0.192213473        -0.002201785    -0.003474232    -0.000187535
    44  C          -1.204039567     3.347816774    -1.765510386        -0.002142160    -0.003695866     0.000157598
    45  C          -2.277790862    -0.505898378     3.066350253        -0.000272585    -0.002691638     0.000665482
    46  C          -0.049995456    -1.277599346     3.840107201         0.000924855    -0.000548385    -0.000294354
    47  C          -1.905183352     0.854779624     3.255985598        -0.001385058    -0.002142744     0.000341107
    48  C          -3.270402530     1.407960985     1.221552911        -0.001187567    -0.003505714    -0.000591436
    49  C          -6.833392346    -0.957248319    -1.160903124         0.007024461     0.017904363    -0.005518933
    50  C          -6.869469677     0.323766014    -0.700379168         0.009965459     0.016843439    -0.001720023
    51  H          -7.259567794    -1.210887727    -2.131207948         0.017293660     0.023795357    -0.011749153
    52  H          -6.378696804    -1.772382528    -0.597203733        -0.011744937     0.012076660     0.001256998
    53  C          -6.310858126     0.780979419     0.520400417        -0.007672733     0.006359307     0.010396332
    54  H          -7.349652302     1.081910000    -1.325528975         0.030191083     0.023991582    -0.009021496
    55  C          -2.153075243     3.383788040     0.587474972        -0.003787747    -0.001751541    -0.000179683
    56  C           2.308080514    -1.665501676     3.207094058         0.001417770     0.001053499     0.000230443
    57  C           3.741642053    -1.833392386     1.157637663         0.002194180     0.001749390     0.000291267
    58  C           2.603534303    -0.287025261     3.368603425         0.000162966     0.001314891    -0.000153361
    59  C           0.278005704     0.082671707     4.114981521        -0.000354394    -0.000355257    -0.000126487
    60  C           0.002603532     3.241112303    -2.524910734        -0.002457242    -0.001425110    -0.000502439
    61  C           1.607636854     1.837040386    -3.464502755        -0.001391507    -0.000998670     0.000222708
    62  C          -1.146997441     3.846555896    -0.369045743        -0.003417412    -0.002346304    -0.000418336
    63  C           1.270012459     3.554273334    -1.946079437        -0.002702808    -0.000428945    -0.000541021
    64  C           2.261040092     2.674962279    -2.483239903        -0.001976697     0.000154801    -0.000403184
    65  C           3.152399070     0.036067129    -2.942421778         0.001369087     0.000449284    -0.001451570
    66  C           1.343783697     3.972258777    -0.616519609        -0.003258648    -0.000400881    -0.000520807
    67  C           3.301414442     2.175763709    -1.653819964        -0.001490114     0.001059025    -0.000551914
    68  C          -2.419214971     1.789842008     2.300925596        -0.001932451    -0.002660684    -0.000184548
    69  C          -1.708165150     2.975952762     1.915182601        -0.003678021    -0.001256541     0.000231295
    70  C           0.155746780     4.105499326     0.170380705        -0.003499791    -0.001910902    -0.000583032
    71  C          -0.385594217     3.198721905     2.430499200        -0.003197141    -0.001470883    -0.000566654
    72  C           0.533121105     3.826014334     1.553575070        -0.003484094    -0.001022565    -0.000548931
    73  C           2.418187011     3.545808803     0.225960889        -0.002922346     0.000616052    -0.000502239
    74  C          -0.647127660     1.142105028     3.826103615        -0.001408359    -0.001167515     0.000120402
    75  C          -5.574617873    -0.011549693     1.434578405        -0.006747330     0.001228987     0.005983427
    76  H          -5.766873324    -1.090182652     1.415862741        -0.013472834     0.002449599     0.003293567
    77  H          -5.526285541     0.381634435     2.456945020         0.001055952    -0.001687468     0.006674266
    78  C           3.821805733     0.869480376    -1.972390673        -0.000564035     0.001355990    -0.000754055
    79  C           3.385994815     2.625888247    -0.262043521        -0.001927101     0.001482610    -0.000507806
    80  SC          2.296651321     0.076477923    -0.108114360        -0.001564540     0.002876440    -0.001143391
    81  C           4.441174208     0.004699177    -0.997531490        -0.001006553     0.001995722    -0.000184881
    82  C           4.007639420    -1.341687703    -1.273332185        -0.000027237     0.001750982     0.000080894
    83  C           4.528688817     0.444544986     0.356817603        -0.000869617     0.002454165    -0.000469925
    84  C           1.915808240     3.480974238     1.581266351        -0.002981493     0.000853281    -0.000378455
    85  C           3.987668950     1.735127437     0.702270703        -0.000236316     0.002800957    -0.000295317
    86  C           2.387852593     2.491170621     2.487485219        -0.002269879     0.001259045    -0.000466110
    87  C           3.442250027     1.643586179     2.036984875        -0.002173380     0.001597123    -0.001237793
    88  C           4.168622681    -0.477187628     1.410275504         0.002100615     0.001910227     0.000408039
    89  C           0.104128025     2.299404013     3.418790740        -0.002359647    -0.000586428    -0.000114852
    90  C           3.551550885     0.285727942     2.470233273        -0.000904963     0.001769912    -0.001173875
    91  C           1.490234225     1.943832343     3.441728668        -0.002028847     0.000499875    -0.000543520
    92  C           1.595977125     0.577125641     3.875717844        -0.000762623     0.000572120    -0.000493354
    93  H          -6.368040460     1.855488076     0.715222053        -0.016808033     0.003822985     0.022269016
    94  N           0.277997613    -0.002442439     0.013715187        -0.003152036    -0.003768902    -0.028710086

	

Output text. 

<comment class="example.output" name="quild.iteration.coord">
	   <module cmlx:lineCount="99" cmlx:templateRef="quild.iteration.coord">
	    <scalar dataType="xsd:integer" dictRef="a:quildIteration">1</scalar>
	    <molecule id="quild">
	     <atomArray>
	      <atom id="a1" elementType="C" x3="0.706591105" y3="-3.802679097" z3="-1.608644212">
	       <scalar dataType="xsd:integer" dictRef="c:serial">1</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a2" elementType="C" x3="-0.3976886" y3="-3.284155488" z3="-2.331243034">
	       <scalar dataType="xsd:integer" dictRef="c:serial">2</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a3" elementType="C" x3="0.577149202" y3="-4.109028971" z3="-0.191056243">
	       <scalar dataType="xsd:integer" dictRef="c:serial">3</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a4" elementType="C" x3="2.022733947" y3="-3.303377329" z3="-1.84065678">
	       <scalar dataType="xsd:integer" dictRef="c:serial">4</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a5" elementType="C" x3="-0.159039063" y3="-2.342679492" z3="-3.372564243">
	       <scalar dataType="xsd:integer" dictRef="c:serial">5</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a6" elementType="C" x3="-1.645568264" y3="-3.198606267" z3="-1.625456336">
	       <scalar dataType="xsd:integer" dictRef="c:serial">6</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a7" elementType="C" x3="-0.647653368" y3="-3.963856083" z3="0.539287983">
	       <scalar dataType="xsd:integer" dictRef="c:serial">7</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a8" elementType="C" x3="1.847424618" y3="-3.839318529" z3="0.410850464">
	       <scalar dataType="xsd:integer" dictRef="c:serial">8</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a9" elementType="C" x3="2.246462173" y3="-2.279165651" z3="-2.801635493">
	       <scalar dataType="xsd:integer" dictRef="c:serial">9</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a10" elementType="C" x3="2.729730989" y3="-3.303799576" z3="-0.578310086">
	       <scalar dataType="xsd:integer" dictRef="c:serial">10</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a11" elementType="C" x3="-1.080787734" y3="-1.278337489" z3="-3.656382772">
	       <scalar dataType="xsd:integer" dictRef="c:serial">11</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a12" elementType="C" x3="1.161806731" y3="-1.841714265" z3="-3.606520814">
	       <scalar dataType="xsd:integer" dictRef="c:serial">12</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a13" elementType="C" x3="-1.837528049" y3="-3.633303178" z3="-0.242594267">
	       <scalar dataType="xsd:integer" dictRef="c:serial">13</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a14" elementType="C" x3="-2.533982316" y3="-2.109544468" z3="-1.899950978">
	       <scalar dataType="xsd:integer" dictRef="c:serial">14</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a15" elementType="Sc" x3="-0.945178864" y3="-1.588219494" z3="0.239599379">
	       <scalar dataType="xsd:integer" dictRef="c:serial">15</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">21</scalar>
	      </atom>
	      <atom id="a16" elementType="C" x3="-0.549868358" y3="-3.468923509" z3="1.933296574">
	       <scalar dataType="xsd:integer" dictRef="c:serial">16</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a17" elementType="C" x3="1.928836271" y3="-3.418684715" z3="1.738715598">
	       <scalar dataType="xsd:integer" dictRef="c:serial">17</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a18" elementType="C" x3="3.262572284" y3="-1.321496355" z3="-2.512107643">
	       <scalar dataType="xsd:integer" dictRef="c:serial">18</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a19" elementType="C" x3="3.658546869" y3="-2.282539239" z3="-0.235808302">
	       <scalar dataType="xsd:integer" dictRef="c:serial">19</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a20" elementType="C" x3="-2.262252855" y3="-1.122786595" z3="-2.894234294">
	       <scalar dataType="xsd:integer" dictRef="c:serial">20</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a21" elementType="C" x3="-0.334313223" y3="-0.128330511" z3="-4.074180761">
	       <scalar dataType="xsd:integer" dictRef="c:serial">21</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a22" elementType="C" x3="1.051725897" y3="-0.47592565" z3="-4.03913896">
	       <scalar dataType="xsd:integer" dictRef="c:serial">22</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a23" elementType="C" x3="-2.8827755" y3="-2.782300566" z3="0.310673862">
	       <scalar dataType="xsd:integer" dictRef="c:serial">23</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a24" elementType="C" x3="-3.251832452" y3="-1.801744004" z3="-0.688479068">
	       <scalar dataType="xsd:integer" dictRef="c:serial">24</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a25" elementType="C" x3="-2.747703133" y3="0.192184164" z3="-2.658445748">
	       <scalar dataType="xsd:integer" dictRef="c:serial">25</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a26" elementType="C" x3="-0.76267633" y3="1.191723509" z3="-3.744904283">
	       <scalar dataType="xsd:integer" dictRef="c:serial">26</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a27" elementType="C" x3="2.02376703" y3="0.495729567" z3="-3.680510004">
	       <scalar dataType="xsd:integer" dictRef="c:serial">27</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a28" elementType="C" x3="-2.752622551" y3="-2.274591805" z3="1.641492941">
	       <scalar dataType="xsd:integer" dictRef="c:serial">28</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a29" elementType="C" x3="-3.608192867" y3="-0.442384691" z3="-0.395369024">
	       <scalar dataType="xsd:integer" dictRef="c:serial">29</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a30" elementType="C" x3="-1.617408638" y3="-2.651105641" z3="2.451847614">
	       <scalar dataType="xsd:integer" dictRef="c:serial">30</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a31" elementType="C" x3="0.738285728" y3="-3.238635539" z3="2.50588627">
	       <scalar dataType="xsd:integer" dictRef="c:serial">31</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
	      </atom>
	      <atom id="a32" elementType="C" x3="-3.093302986" y3="-0.91996952" z3="1.958856248">
	       <scalar dataType="xsd:integer" dictRef="c:serial">32</scalar>
	       <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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	      <bond atomRefs2="a78 a81" id="a78_a81" order="S" />
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	      <bond atomRefs2="a80 a81" id="a80_a81" order="S" />
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	      <bond atomRefs2="a80 a83" id="a80_a83" order="S" />
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	      <bond atomRefs2="a80 a88" id="a80_a88" order="S" />
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	      <bond atomRefs2="a81 a82" id="a81_a82" order="S" />
	      <bond atomRefs2="a81 a83" id="a81_a83" order="S" />
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	      <bond atomRefs2="a91 a92" id="a91_a92" order="D" />
	     </bondArray>
	     <property dictRef="cml:molmass">
	      <scalar dataType="xsd:double" units="unit:dalton">1163.8208699999998</scalar>
	     </property>
	    </molecule>
	   </module> 
	</comment>