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
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
|
&SEWARD &END
Title
NH3, pyramidal
Symmetry
Y
PkThrs
1.0E-10
SDipole
Basis Set
N.ANO-L...2s1p.
N -.0182465710 .0000000000 .1530787903
End of Basis
Basis set
H.ANO-S...1s.
H1 2.0029049346 .0000000000 -.7247443064
H2 -.9431621088 1.6403731641 -.7010927419
End of Basis
NoCD
End of Input
&SCF &END
Title
NH3, pyramidal
Occupied
4 1
Iterations
40
End of Input
&RASSCF &END
Title
NH3, pyramidal
Symmetry
1
Spin
1
Nactel
8 0 0
CIROOT
1 1
1
INACTIVE ORBITALS
1 0
RAS2 ORBITALS
5 2
LUMORB
ITER
40,20
CIMX
20
END OF INPUT
&ALASKA &END
End of input
>>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 18:01:51 2020
*
#>> 1
#> POTNUC="10.845012004957"/12
#> SEWARD_MLTPL1X="-0.018246571000"/5
#> SEWARD_KINETIC="22.155301352147"/5
#> SEWARD_ATTRACT="-48.006725143322"/5
#>> 2
#> SCF_ITER="8"/8
#> E_SCF="-56.093015774079"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.016013658594"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.818081658550"/5
#> MLTPL__2[0]="0.816274663657"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.052794925095"/5
#> MLTPL__2[3]="0.676496102082"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.492770765739"/5
#>> 3
#> RASSCF_ITER="6"/8
#> E_RASSCF="-56.168847932853"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.005861964150"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.786683887061"/5
#> MLTPL__2[0]="0.763968258131"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.041188087055"/5
#> MLTPL__2[3]="0.658605766846"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.422574024977"/5
#>> 4
#> GRAD[0]="-0.042425444566"/6
#> GRAD[1]="-0.009753883790"/6
#> GRAD[2]="0.022197766214"/6
#> GRAD[3]="-0.009416712858"/6
#> GRAD[4]="0.010113839176"/6
#> GRAD[5]="-0.018265165218"/6
#> GRAD[6]="0.009585298324"/6
>>EOF
|
