Table 343. Implementation level
Type  Status 

CML extraction template 

HTML5 representation 

Table attributesTable. Template attributes
Attribute  Value 

source  Gaussian log 
id  l1002.minotr 
name  l1002 Minotr 
repeat  * 
pattern  \s*Minotr:.* 
endPattern  \s* End of Minotr.* 
endOffset  1 
xml:base  l1002.minotr.xml 
Input.
Minotr: Closedshell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D08 RMS, and 1.0D07 maximum. Secondary convergence is 1.0D12 RMS, and 1.0D12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 6291456 using IRadAn= 2. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 35 vectors were produced by pass 5. 12 vectors were produced by pass 6. 11 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.45D15 Conv= 1.00D12. Inverted reduced A of dimension 287 with incore refinement. Isotropic polarizability for W= 0.000000 79.62 Bohr**3. End of Minotr Frequencydependent properties file 721 does not exist.
Output text.
<comment class="example.output" id="l1002.minotr"> <module cmlx:templateRef="l1002.minotr"> <list cmlx:templateRef="l1002"> <array dataType="xsd:string" size="3" dictRef="g:l1002.minotr">Minotr: Closedshell wavefunction.</array> <array dataType="xsd:string" size="3" dictRef="g:l1002.minotr">Direct CPHF calculation.</array> <array dataType="xsd:string" size="4" dictRef="g:l1002.minotr">Solving linear equations simultaneously.</array> <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</array> <array dataType="xsd:string" size="5" dictRef="g:l1002.minotr">with respect to dipole field.</array> <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</array> <array dataType="xsd:string" size="8" dictRef="g:l1002.minotr">Requested convergence is 1.0D08 RMS, and 1.0D07 maximum.</array> <array dataType="xsd:string" size="8" dictRef="g:l1002.minotr">Secondary convergence is 1.0D12 RMS, and 1.0D12 maximum.</array> <array dataType="xsd:string" size="5" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F.</array> <array dataType="xsd:string" size="5" dictRef="g:l1002.minotr">MDV= 6291456 using IRadAn= 2.</array> <array dataType="xsd:string" size="6" dictRef="g:l1002.minotr">Integrals replicated using symmetry in FoFDir.</array> <array dataType="xsd:string" size="6" dictRef="g:l1002.minotr">MinBra= 0 MaxBra= 2 Meth= 1.</array> <array dataType="xsd:string" size="11" dictRef="g:l1002.minotr">IRaf= 0 NMat= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2.</array> <array dataType="xsd:string" size="11" dictRef="g:l1002.minotr">There are 48 degrees of freedom in the 1st order CPHF.</array> <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">45 vectors were produced by pass 0.</array> <array dataType="xsd:string" size="10" dictRef="g:l1002.minotr">AX will form 45 AO Fock derivatives at one time.</array> <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">45 vectors were produced by pass 1.</array> <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">45 vectors were produced by pass 2.</array> <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">45 vectors were produced by pass 3.</array> <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">45 vectors were produced by pass 4.</array> <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">35 vectors were produced by pass 5.</array> <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">12 vectors were produced by pass 6.</array> <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">11 vectors were produced by pass 7.</array> <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">3 vectors were produced by pass 8.</array> <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">1 vectors were produced by pass 9.</array> <array dataType="xsd:string" size="9" dictRef="g:l1002.minotr">Inv2: IOpt= 1 Iter= 1 AM= 6.45D15 Conv= 1.00D12.</array> <array dataType="xsd:string" size="9" dictRef="g:l1002.minotr">Inverted reduced A of dimension 287 with incore refinement.</array> <array dataType="xsd:string" size="7" dictRef="g:l1002.minotr">Isotropic polarizability for W= 0.000000 79.62 Bohr**3.</array> <array dataType="xsd:string" size="10" dictRef="g:l1002.minotr">End of Minotr Frequencydependent properties file 721 does not exist.</array> </list> </module> </comment>