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
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
|
*-------------------------------------------------------------------------------
* Molecule: CH4
* Basis: Primitive inline
* Symmetry: D2
* Features tested: SEW,SCF,MOTRA,GUGA,MRCI,GUGADRT,GUGACI
* Responsible person: P.-O. Widmark 041227
* Comments:
*-------------------------------------------------------------------------------
&SEWARD &END
NoCD
Title
Methane molecule
Symmetry
xy yz
expert
Basis set
C..... / inline
6.0 2
9 9
5240.6353 782.20479 178.35083 50.815942 16.823562 6.1757760 2.4180490
.51190000 .15659000
1. 0. 0. 0. 0. 0. 0. 0. 0.
0. 1. 0. 0. 0. 0. 0. 0. 0.
0. 0. 1. 0. 0. 0. 0. 0. 0.
0. 0. 0. 1. 0. 0. 0. 0. 0.
0. 0. 0. 0. 1. 0. 0. 0. 0.
0. 0. 0. 0. 0. 1. 0. 0. 0.
0. 0. 0. 0. 0. 0. 1. 0. 0.
0. 0. 0. 0. 0. 0. 0. 1. 0.
0. 0. 0. 0. 0. 0. 0. 0. 1.
5 5
18.841800 4.1592400 1.2067100 .38554000 .12194000
1. 0. 0. 0. 0.
0. 1. 0. 0. 0.
0. 0. 1. 0. 0.
0. 0. 0. 1. 0.
0. 0. 0. 0. 1.
3 3
1.2838000 .34400000 .09220000
1. 0. 0.
0. 1. 0.
0. 0. 1.
C 0.000000 0.000000 0.000000
End of basis
Basis set
H..... / inline
1.0 1
6 6
82.636374 12.409558 2.8238540 .79767000 .25805300 .08989100
1. 0. 0. 0. 0. 0.
0. 1. 0. 0. 0. 0.
0. 0. 1. 0. 0. 0.
0. 0. 0. 1. 0. 0.
0. 0. 0. 0. 1. 0.
0. 0. 0. 0. 0. 1.
3 3
1.6625000 .41560000 .10390000
1. 0. 0.
0. 1. 0.
0. 0. 1.
H 1.190 1.190 1.190
End of basis
End of input
*-----------------------------------------------------------------------
&SCF &END
Title
Methane molecule, start orbitals
ITERATIONS
20, 20
Occupied
2 1 1 1
End of input
*-----------------------------------------------------------------------
&MOTRA &END
Title
Methane molecule.
Frozen
0 0 0 0
LumOrb
End of input
*-----------------------------------------------------------------------
&GUGA &END
Title
Methane molecule.
Electrons
10
Spin
1
Inactive
2 1 1 1
Active
0 0 0 0
CiAll
1
End of Input
&MRCI &END
Title
Methane molecule
SDCI
Nrroots
1
End of input
*-----------------------------------------------------------------------
&GUGADRT &END
Title
Methane molecule.
Electrons
10
Spin
1
Symmetry
1
Inactive
1 1 1 1
Active
2 0 0 0
CiAll
End of Input
&GUGACI &END
Nrroot
1
Pthresh
0.03
*Convthresh
* 0.000001 0.0001 0.0001
MAXiter
20
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="13.426661179925"/12
#> SEWARD_MLTPL1X="0.000034090197"/5
#> SEWARD_KINETIC="7860.952950000006"/5
#> SEWARD_ATTRACT="-695.068407037890"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-40.212928492828"/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]="-0.000000000000"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.000000000000"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.000000000000"/5
#>> 3
#>> 4
#> GUGA_CHKSUM="109.828427124746"/8
#> GUGA_CHKSUM="10.377130734380"/8
#>> 5
#> CI_DIAG2="11.081635004495"/8
#> E_MRSDCI="-40.452790937999"/8
#> CI_DENS1="1.998335877588"/5
#>> 6
#> CI_DIM="95646"/1
#>> 7
#> ECI="-40.453084207434"/8
#> ECI_DAV="-40.468553033659"/8
>>EOF
|
