l508

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l508
name l508
repeat *
pattern \s*\(Enter.*l508\..*
endPattern \s*Leave\sLink\s+508\s.*
endOffset 1
xml:base l508.xml

Input.

(Enter /opt/exp_soft/local/haswell/gaussian/D.01/g09/l508.exe)
Direct SCF.
Tight linear equation convergence will be used.
UB3LYP wavefunction.
Quadratic Convergence SCF Method.
Line search only if initial step raises energy.
Integral symmetry usage will be decided dynamically.
ReadGW:  IGet=1 IStart=         402 Next=         402 LGW=           0.
Fock matrices will be formed incrementally for  20 cycles.
Inv3:  Mode=1 IEnd=   222086448.
Iteration    1 A*A^-1 deviation from unit magnitude is 1.07D-14 for   1412.
Iteration    1 A*A^-1 deviation from orthogonality  is 9.16D-15 for   7084   3222.
Iteration    1 A^-1*A deviation from unit magnitude is 1.47D-14 for   2116.
Iteration    1 A^-1*A deviation from orthogonality  is 1.24D-09 for   7426   7400.
Iteration    2 A*A^-1 deviation from unit magnitude is 1.97D-14 for   1738.
Iteration    2 A*A^-1 deviation from orthogonality  is 1.53D-14 for   5929   2831.
Iteration    2 A^-1*A deviation from unit magnitude is 1.67D-15 for   1071.
Iteration    2 A^-1*A deviation from orthogonality  is 8.85D-16 for   7843    935.
FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
IRaf= 720000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
Iteration   1 EE= -5565.50357282399                                    Grad=1.107D-03 Max rot=    0.0033 deg.
QCNR:  CnvC1=1.11D-08 CnvC2=1.11D-07
LinEq1:  Iter=  0 NonCon=     1 RMS=1.43D-06 Max=1.08D-04 NDo=     1
AX will form     1 AO Fock derivatives at one time.
LinEq1:  Iter=  1 NonCon=     1 RMS=1.52D-07 Max=2.11D-05 NDo=     1
LinEq1:  Iter=  2 NonCon=     1 RMS=1.57D-07 Max=2.38D-05 NDo=     1
LinEq1:  Iter=  3 NonCon=     1 RMS=1.15D-07 Max=1.74D-05 NDo=     1
LinEq1:  Iter=  4 NonCon=     1 RMS=1.41D-07 Max=2.23D-05 NDo=     1
LinEq1:  Iter=  5 NonCon=     1 RMS=2.49D-07 Max=5.04D-05 NDo=     1
LinEq1:  Iter=  6 NonCon=     1 RMS=2.59D-07 Max=2.39D-05 NDo=     1
LinEq1:  Iter=  7 NonCon=     1 RMS=2.06D-07 Max=2.47D-05 NDo=     1
LinEq1:  Iter=  8 NonCon=     1 RMS=1.80D-07 Max=3.37D-05 NDo=     1
LinEq1:  Iter=  9 NonCon=     1 RMS=1.68D-07 Max=2.32D-05 NDo=     1
LinEq1:  Iter= 10 NonCon=     1 RMS=1.15D-07 Max=1.32D-05 NDo=     1
LinEq1:  Iter= 11 NonCon=     1 RMS=1.09D-07 Max=1.67D-05 NDo=     1
LinEq1:  Iter= 12 NonCon=     1 RMS=8.66D-08 Max=1.39D-05 NDo=     1
LinEq1:  Iter= 13 NonCon=     1 RMS=7.31D-08 Max=8.76D-06 NDo=     1
LinEq1:  Iter= 14 NonCon=     1 RMS=5.62D-08 Max=7.47D-06 NDo=     1
LinEq1:  Iter= 15 NonCon=     1 RMS=5.45D-08 Max=9.69D-06 NDo=     1
LinEq1:  Iter= 16 NonCon=     1 RMS=5.22D-08 Max=7.35D-06 NDo=     1
LinEq1:  Iter= 17 NonCon=     1 RMS=3.35D-08 Max=2.60D-06 NDo=     1
LinEq1:  Iter= 18 NonCon=     1 RMS=2.46D-08 Max=2.66D-06 NDo=     1
LinEq1:  Iter= 19 NonCon=     1 RMS=1.97D-08 Max=2.81D-06 NDo=     1
LinEq1:  Iter= 20 NonCon=     1 RMS=1.74D-08 Max=2.26D-06 NDo=     1
LinEq1:  Iter= 21 NonCon=     1 RMS=1.28D-08 Max=1.87D-06 NDo=     1
LinEq1:  Iter= 22 NonCon=     1 RMS=1.06D-08 Max=2.70D-06 NDo=     1
LinEq1:  Iter= 23 NonCon=     1 RMS=7.78D-09 Max=1.83D-06 NDo=     1
LinEq1:  Iter= 24 NonCon=     1 RMS=6.86D-09 Max=1.38D-06 NDo=     1
LinEq1:  Iter= 25 NonCon=     1 RMS=4.62D-09 Max=9.73D-07 NDo=     1
LinEq1:  Iter= 26 NonCon=     1 RMS=4.25D-09 Max=8.60D-07 NDo=     1
LinEq1:  Iter= 27 NonCon=     1 RMS=2.95D-09 Max=4.51D-07 NDo=     1
LinEq1:  Iter= 28 NonCon=     1 RMS=2.19D-09 Max=3.15D-07 NDo=     1
LinEq1:  Iter= 29 NonCon=     1 RMS=1.60D-09 Max=3.73D-07 NDo=     1
LinEq1:  Iter= 30 NonCon=     1 RMS=1.41D-09 Max=3.32D-07 NDo=     1
LinEq1:  Iter= 31 NonCon=     1 RMS=1.18D-09 Max=2.16D-07 NDo=     1
LinEq1:  Iter= 32 NonCon=     1 RMS=9.82D-10 Max=1.22D-07 NDo=     1
LinEq1:  Iter= 33 NonCon=     0 RMS=7.32D-10 Max=7.47D-08 NDo=     1
Linear equations converged to 1.107D-08 1.107D-07 after    33 iterations.
Angle between quadratic step and gradient=  40.70 degrees.
    ILin= 1 X=0.000D+00 Y=-5.565503572824D+03 DE= 0.00D+00 F= -2.02D-06
RMSU=  1.49D-06    CP:  1.00D+00
    ILin= 2 X=1.000D+00 Y=-5.565503573833D+03 DE=-1.01D-06 F= -3.62D-12
    Reject lnstep minimum 1.000D+00 FVal=-5.565503573833D+03 Lims=  0.00D+00  1.00D+00
RMSU=  1.14D-09    CP:  1.00D+00  2.00D+00
    ILin= 3 X=2.000D+00 Y=-5.565503572825D+03 DE=-6.80D-10 F=  2.02D-06
    An  expanding polynomial of degree  3 produced  1.0002
    Minimum is close to point  2 DX=  1.69D-04 DF=  0.00D+00 DXR=  1.69D-04 DFR=  0.00D+00 which will be used.
Iteration   2 EE= -5565.50357383279     Delta-E=       -0.000001008801 Grad=1.498D-07 Max rot=    0.0000 deg.
Error on total polarization charges =  0.01636
Rotation gradient small -- convergence achieved.
SCF Done:  E(UB3LYP) =  -5565.50357383     a.u. after    2 cycles
           Convg  =    0.1498D-06                    36 Fock formations.
             S**2 =  0.8522                  -V/T =  2.0068
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8522 S= 0.5499
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation     0.8522,   after     0.7516
Leave Link  508 at Sat Mar  6 16:03:23 2021, MaxMem=  4194304000 cpu:     31680.0

Output text.

<comment class="example.output" id="l508">
    <module cmlx:templateRef="l508">
        <scalar dataType="xsd:string" dictRef="g:l508.type">Direct</scalar>
        <array dataType="xsd:double" dictRef="cc:eener" size="2">-5565.50357282399 -5565.50357383279</array>
        <array dataType="xsd:double" dictRef="g:l508.deltaee" size="1">-0.000001008801</array>
        <scalar dataType="xsd:double" dictRef="g:rbhflyp">-5565.50357383</scalar>
        <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.8522</scalar>
    </module>
    </comment>

Template definition.

<templateList>  <template id="l508.type" pattern="\s+\w+\s+SCF\.\s*" endPattern=".*" endOffset="0">    <record id="l508.type">\s+{A,g:l508.type}\s+.*</record>
    </template>  <template id="l508.e" pattern="\s.*EE\=\s*\S+\s+Grad.*" repeat="*" endPattern=".*">    <record id="l508.e" repeat="*">\s*Iteration\s+{I,cc:serial}\s*EE=\s*{F,cc:eener}.*</record>
    </template>  <template id="l508.ediff" pattern="\s.*EE\=.*Delta\-E.*" repeat="*" endPattern=".*">    <record id="l508.ediff" repeat="*">\s*Iteration\s+{I,cc:serial}\s*EE={F,cc:eener}\s+Delta\-E={F,g:l508.deltaee}.*</record>
    </template>  <template id="l508.scf" pattern="\s*SCF\s+Done.*" repeat="*" endPattern=".*">    <record id="scfdone">\s*SCF Done:\s+E\(.*\) ={F,g:rbhflyp}\s+[Aa]\.[Uu]\.\s+after{I,cc:ncycle}cycles\s*</record>
    </template>  <template id="l508.footer2" pattern="\s+S\*\*2\sbefore\sannihilation.*" repeat="*" endPattern=".*" endOffset="0">    <record id="spincontamination">\s+S\*\*2\sbefore\sannihilation{F,cc:spincontamination}.*</record>
    </template>
  </templateList>
<transform process="pullup" xpath=".//cml:scalar[@dictRef='g:l508.type']" repeat="2" />
<transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:eener']" repeat="3" />
<transform process="pullup" xpath=".//cml:scalar[@dictRef='g:l508.deltaee']" repeat="3" />
<transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:spincontamination']" repeat="2" />
<transform process="pullup" xpath=".//cml:scalar[@dictRef='g:rbhflyp']" repeat="3" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:eener']" dictRef="cc:eener" dataType="xsd:double" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='g:l508.deltaee']" dictRef="g:l508.deltaee" dataType="xsd:double" />
<transform process="delete" xpath="./cml:module[@cmlx:templateRef='l508.scf']" />
<transform process="delete" xpath="./cml:module[@cmlx:templateRef='l508.e']" />
<transform process="delete" xpath="./cml:module[@cmlx:templateRef='l508.ediff']" />