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|
*-------------------------------------------------------------------------------
* Molecule: Benzene (C6H6)
* Basis: cc-pCVDZ
* Symmetry: d2h
* Features tested: SEWARD(CONVENTIONAL),SCF,MBPT2(FULL),ALASKA(ANALYTICAL)
* Responsible person: Victor P. Vysotskiy
* Comments: SP calculation of analytical gradients at the MBPT2(FULL)/cc-pCVDZ
* level of theory. The MBPT2(FULL) optimized geometry is used. Thus,
* computed gradients must be negligible small (virtually zero) and
* 'slapaf' must report that the geometry is already converged.
*-------------------------------------------------------------------------------
&SEWARD &END
Title
Benzene, cc-pCVDZ basis set
NoPack
Symmetry
X Y Z
expert
Basis set
H..... / inline
1. 1
* S-type functions
4 2
13.0100000
1.9620000
0.4446000
0.1220000
0.0196850 0.0000000
0.1379770 0.0000000
0.4781480 0.0000000
0.5012400 1.0000000
* P-type functions
1 1
0.7270000
1.0000000
*
H1 -2.49676937 0.00000000 0.00000000 Angstrom
H2 1.24838469 0.00000000 2.16226570 Angstrom
End of basis
Basis set
C..... / inline
6. 2
* S-type functions
10 4
6665.0000000
1000.0000000
228.0000000
64.7100000
21.0600000
7.4950000
2.7970000
0.5215000
0.1596000
4.5300000
0.0006920 -0.0001460 0.0000000 0.0000000
0.0053290 -0.0011540 0.0000000 0.0000000
0.0270770 -0.0057250 0.0000000 0.0000000
0.1017180 -0.0233120 0.0000000 0.0000000
0.2747400 -0.0639550 0.0000000 0.0000000
0.4485640 -0.1499810 0.0000000 0.0000000
0.2850740 -0.1272620 0.0000000 0.0000000
0.0152040 0.5445290 0.0000000 0.0000000
-0.0031910 0.5804960 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
* P-type functions
5 3
9.4390000
2.0020000
0.5456000
0.1517000
14.5570000
0.0381090 0.0000000 0.0000000
0.2094800 0.0000000 0.0000000
0.5085570 0.0000000 0.0000000
0.4688420 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
* D-type functions
1 1
0.5500000
1.0000000
*
C1 -1.40314245 0.00000000 0.00000000 Angstrom
C2 0.70157122 0.00000000 1.21515701 Angstrom
End of basis
NoCD
End of input
*-------------------------------------------------------------------------------
&SCF &END
Title
Benzene, cc-pCVDZ basis set
THREsholds
1.0d-10 1.0d-6 0.5d-7 0.2d-5
End of input
*-------------------------------------------------------------------------------
&MBPT2 &END
Grdt
Frozen
0 0 0 0 0 0 0 0
End of input
*-------------------------------------------------------------------------------
&ALASKA
Show
*-------------------------------------------------------------------------------
&SLAPAF
Iterations
1
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> POTNUC="202.198804299059"/12
#> SEWARD_MLTPL1X="-4.718210308855"/5
#> SEWARD_KINETIC="0.498663238954"/5
#> SEWARD_ATTRACT="-10.147763416943"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-230.723007727776"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="3.329297168905"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-6.658594175393"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="3.329297006488"/5
#>> 3
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="2.824102933060"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-5.648205727305"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="2.824102794245"/5
#> E_MP2="-231.728467329154"/8
#> HF_REF_WEIGHT="0.764266723970"/8
#>> 4
#> GRAD[0]="0.000000227170"/6
#> GRAD[1]="0.000000154046"/6
#> GRAD[2]="0.000000120673"/6
#> GRAD[3]="-0.000000457586"/6
#> GRAD[4]="0.000000285595"/6
#> GRAD[5]="0.000000234408"/6
#>> 5
#> GEO_ITER="1"/8
#> POTNUC="202.198839224482"/6
#> SEWARD_MLTPL1X="-4.718210643082"/5
#> SEWARD_KINETIC="0.498663239359"/5
#> SEWARD_ATTRACT="-10.147762772150"/5
#> SCF_ITER="2"/8
#> E_SCF="-230.723007782697"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="3.329293447999"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-6.658589418919"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="3.329295970920"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="2.824099450295"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-5.648201730575"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="2.824102280281"/5
#> E_MP2="-231.728467328103"/8
#> HF_REF_WEIGHT="0.764266771272"/8
#>> 6
>>EOF
|
