1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
|
*-------------------------------------------------------------------------------
* Molecule: Methyl radical (CH3)
* Basis: ANO-S, DZP
* Symmetry: C1
* Features tested: SCF(UHF), DFT
* Responsible person: P.-O. Widmark 041227
* Comments:
*-------------------------------------------------------------------------------
&SEWARD &END
Title
CH3 radical
Basis set
C.cc-pVDZ.....
C -0.0038458905 0.0000068621 2.8015161928
End of Basis
Basis set
H.cc-pVDZ.....
H1 2.0738473919 -0.0000163143 2.8035654722
H2 -1.0427160672 -1.7993232371 2.8013207296
H5 -1.0427122325 1.7993326893 2.7997491403
End of Basis
NoCD
Grid input
NQDIRECT
T_Y=1.0D-8
End of Grid
End of input
*-------------------------------------------------------------------------------
&SCF &End
UHF
End of Input
>>COPY $Project.UhfOrb UHF.ScfOrb
*-------------------------------------------------------------------------------
&SCF &End
UHF
FILEORB
UHF.ScfOrb
KSDFT
BLYP
End of Input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.10-993-g7b96e789f
* Linux lucifer 5.13.0-27-generic #29~20.04.1-Ubuntu SMP Fri Jan 14 00:32:30 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Sun Feb 6 16:02:43 2022
*
#>> 1
#> POTNUC="9.497078520819"/12
#> SEWARD_MLTPL1X="-0.003845890500"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.430954027347"/5
#>> 2
#> SCF_ITER="15"/8
#> E_SCF="-39.563125178310"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000898837"/5
#> MLTPL__1[1]="-0.000000388170"/5
#> MLTPL__1[2]="0.000011762244"/5
#> MLTPL__2[0]="0.619269523065"/5
#> MLTPL__2[1]="-0.000025264972"/5
#> MLTPL__2[2]="0.001806450114"/5
#> MLTPL__2[3]="0.619181041653"/5
#> MLTPL__2[4]="-0.000811284306"/5
#> MLTPL__2[5]="-1.238450564718"/5
#>> 3
#> SCF_ITER="8"/8
#> E_SCF="-39.805170881059"/8
#> DFT_ENERGY="-6.443894195678"/6
#> NQ_DENSITY="8.999998029257"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000868417"/5
#> MLTPL__1[1]="-0.000000708805"/5
#> MLTPL__1[2]="0.000011412115"/5
#> MLTPL__2[0]="0.571282485695"/5
#> MLTPL__2[1]="-0.000010576035"/5
#> MLTPL__2[2]="0.001666452648"/5
#> MLTPL__2[3]="0.571189691349"/5
#> MLTPL__2[4]="-0.000748396709"/5
#> MLTPL__2[5]="-1.142472177044"/5
>>EOF
|
