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*-------------------------------------------------------------------------------
* Molecule: Benzene (C6H6)
* Basis: cc-pCVDZ
* Symmetry: c1
* 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
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 1.76548255 1.76548255 0.00000000 Angstrom
H2 -2.41169402 0.64621146 0.00000000 Angstrom
H3 0.64621146 -2.41169402 0.00000000 Angstrom
H4 -1.76548255 -1.76548255 0.00000000 Angstrom
H5 2.41169402 -0.64621146 0.00000000 Angstrom
H6 -0.64621146 2.41169402 0.00000000 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 0.99217154 0.99217154 0.00000000 Angstrom
C2 -1.35533153 0.36315999 0.00000000 Angstrom
C3 0.36315999 -1.35533153 0.00000000 Angstrom
C4 -0.99217154 -0.99217154 0.00000000 Angstrom
C5 1.35533153 -0.36315999 0.00000000 Angstrom
C6 -0.36315999 1.35533153 0.00000000 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
End of input
*-------------------------------------------------------------------------------
&ALASKA
Show
*-------------------------------------------------------------------------------
&SLAPAF
Iterations
1
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Fri Nov 27 16:36:22 2020
*
#>> 1
#> POTNUC="202.198804536025"/12
#> SEWARD_MLTPL1X="3.336278497306"/5
#> SEWARD_KINETIC="0.499289232500"/5
#> SEWARD_ATTRACT="-10.131334762885"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-230.723007728155"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="3.329297015586"/5
#> MLTPL__2[1]="0.000000033833"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.329297015586"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.658594031173"/5
#>> 3
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="2.824102799888"/5
#> MLTPL__2[1]="0.000000031600"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="2.824102799888"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-5.648205599776"/5
#> E_MP2="-231.728467329199"/8
#> HF_REF_WEIGHT="0.764266724192"/8
#>> 4
#> GRAD[0]="-0.000000088754"/6
#> GRAD[1]="-0.000000088753"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="-0.000000087375"/6
#> GRAD[4]="0.000000012209"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="0.000000012208"/6
#> GRAD[7]="-0.000000087380"/6
#> GRAD[8]="0.0"/6
#> GRAD[9]="0.000000088755"/6
#> GRAD[10]="0.000000088755"/6
#> GRAD[11]="0.0"/6
#> GRAD[12]="0.000000087376"/6
#> GRAD[13]="-0.000000012208"/6
#> GRAD[14]="0.0"/6
#> GRAD[15]="-0.000000012209"/6
#> GRAD[16]="0.000000087380"/6
#> GRAD[17]="0.0"/6
#> GRAD[18]="0.000000480290"/6
#> GRAD[19]="0.000000480295"/6
#> GRAD[20]="0.0"/6
#> GRAD[21]="-0.000000639822"/6
#> GRAD[22]="0.000000128126"/6
#> GRAD[23]="0.0"/6
#> GRAD[24]="0.000000128120"/6
#> GRAD[25]="-0.000000639825"/6
#> GRAD[26]="0.0"/6
#> GRAD[27]="-0.000000480295"/6
#> GRAD[28]="-0.000000480291"/6
#> GRAD[29]="0.0"/6
#> GRAD[30]="0.000000639829"/6
#> GRAD[31]="-0.000000128121"/6
#> GRAD[32]="0.0"/6
#> GRAD[33]="-0.000000128124"/6
#> GRAD[34]="0.000000639814"/6
#> GRAD[35]="0.0"/6
#>> 5
#> GEO_ITER="1"/8
#> POTNUC="202.198858353923"/6
#> SEWARD_MLTPL1X="3.336278311330"/5
#> SEWARD_KINETIC="0.499289232500"/5
#> SEWARD_ATTRACT="-10.131335155005"/5
#> SCF_ITER="2"/8
#> E_SCF="-230.723007809415"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000005"/5
#> MLTPL__1[1]="-0.000000000004"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="3.329293218240"/5
#> MLTPL__2[1]="0.000001372199"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.329293218216"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.658586436456"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000005"/5
#> MLTPL__1[1]="-0.000000000004"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="2.824099594019"/5
#> MLTPL__2[1]="0.000001195333"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="2.824099593990"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-5.648199188009"/5
#> E_MP2="-231.728467326277"/8
#> HF_REF_WEIGHT="0.764266795717"/8
#>> 6
>>EOF
|
