l502.cycle

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l502.cycle
repeat *
pattern \s*Cycle .*
endPattern \s*$s*SCF.*
endPattern2 \s*Error.*$s*SCF.*
endOffset 0
xml:base l502/l502.cycle.xml

Comment.

  Cycle   1  Pass 1  IDiag  1:
Petite list used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
E= -1152.11674488931
DIIS: error= 2.35D-04 at cycle   1 NSaved=   1.
NSaved= 1 IEnMin= 1 EnMin= -1152.11674488931     IErMin= 1 ErrMin= 2.35D-04
ErrMax= 2.35D-04 EMaxC= 1.00D-01 BMatC= 9.83D-05 BMatP= 9.83D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03
Coeff-Com:  0.100D+01
Coeff-En:   0.100D+01
Coeff:      0.100D+01
Gap=     0.206 Goal=   None    Shift=    0.000
Gap=     0.095 Goal=   None    Shift=    0.000
RMSDP=8.31D-04 MaxDP=5.06D-02              OVMax= 2.17D-03

Input.

Cycle   1  Pass 0  IDiag  1:
E= -416.922513179685
DIIS: error= 2.67D-02 at cycle   1 NSaved=   1.
NSaved= 1 IEnMin= 1 EnMin= -416.922513179685     IErMin= 1 ErrMin= 2.67D-02
ErrMax= 2.67D-02 EMaxC= 1.00D-01 BMatC= 3.45D-01 BMatP= 3.45D-01
IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01
Coeff-Com:  0.100D+01
Coeff-En:   0.100D+01
Coeff:      0.100D+01
Gap=     0.238 Goal=   None    Shift=    0.000
GapD=    0.238 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=9.59D-03 MaxDP=2.30D-01              OVMax= 2.42D-01

Cycle   2  Pass 1  IDiag  1:
RMSU=  1.75D-04    CP:  9.90D-01
E= -271.638809156166     Delta-E=       -0.000013827246 Rises=F Damp=F
DIIS: error= 1.91D-04 at cycle   2 NSaved=   2.
NSaved= 2 IEnMin= 2 EnMin= -271.638809156166     IErMin= 2 ErrMin= 1.91D-04
ErrMax= 1.91D-04 EMaxC= 1.00D-01 BMatC= 3.55D-06 BMatP= 1.92D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03
Coeff-Com:  0.226D+00 0.774D+00
Coeff-En:   0.000D+00 0.100D+01
Coeff:      0.226D+00 0.774D+00
Gap=     0.232 Goal=   None    Shift=    0.000
RMSDP=3.58D-05 MaxDP=1.35D-03 DE=-1.38D-05 OVMax= 6.41D-04

SCF Done:

Output text.

<comment class="example.output" id="l502.basis">
<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>
</module>
  </comment>

Template definition.

<record id="cycle" repeat="*">\s*Cycle\s*{I,cc:cycle}\s*Pass{I,g:pass}\s*IDiag{I,g:idiag}\:\s*</record>
<templateList>  <template id="l502.ediff" pattern="\sE\=.*Delta\-E.*" repeat="*" endPattern=".*">    <record id="l502.ediff" repeat="*">\s*E={F,g:l502.e}\s+Delta\-E={F,g:l502.deltae}.*</record>
    </template>  <template id="l502.e" pattern="\sE\=.*" repeat="*" endPattern=".*">    <record id="l502.e" repeat="*">\s*E=\s*{F,g:l502.e}\s*</record>
    </template>  <template id="l502.discard" repeat="*" pattern="\s*((Petite)|(MinBra)|(IRaf)|(DIIS)|(NSaved)|(ErrMax)|(IDIUse)|(Coeff)|(Gap)|(Damping)|(RMSDP)|(RMSU)).*" endPattern=".*">    <record id="l502.discard" repeat="*">\s*((Petite)|(MinBra)|(IRaf)|(DIIS)|(NSaved)|(ErrMax)|(IDIUse)|(Coeff)|(Gap)|(Damping)|(RMSDP)|(RMSU)).*</record>
    </template>
  </templateList>
<transform process="delete" xpath=".//*[@cmlx:templateRef='l502.discard']" />