l502

Table of Contents

l502.cycle
l502.footer

Table 263. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl502
namel502
repeat*
pattern\s*(.*)\s+shell\s+SCF:.*
endPattern\s*KE=.*PE=.*EE=.*
endOffset1
keepfirstandlast
xml:basel502.xml


Comment. 

 UHF open shell SCF:
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
       111319 words used for storage of precomputed grid.
 IEnd=    316322 IEndB=    316322 NGot=   6291456 MDV=   6044905
 LenX=   6044905
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 Petite list used in FoFDir.
  

Input. 

 Closed shell SCF:
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
...  
 KE= 2.703895691388D+02 PE=-1.168579154050D+03 EE= 3.570202403265D+02
  

Output text. 

<comment class="example.output.raw" id="l502">
    <module cmlx:templateRef="l502.cycle">
      
      <list cmlx:templateRef="cycle">
        <list>
          <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
          <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
          <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
        </list>
      </list>
      <module cmlx:lineCount="1" cmlx:templateRef="l502.e">
        <list cmlx:templateRef="l502.e">
          <scalar dataType="xsd:double" dictRef="g:l502.e">-416.922513179685</scalar>
        </list>
      </module> Cycle 2 Pass 1 IDiag 1: 
      <module cmlx:lineCount="1" cmlx:templateRef="l502.ediff">
        <list cmlx:templateRef="l502.ediff">
          <list>
            <scalar dataType="xsd:double" dictRef="g:l502.e">-271.638809156166</scalar>
            <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.3827246E-5</scalar>
          </list>
        </list>
      </module> SCF Done: 
    </module>
  </comment>