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
|
&SEWARD &END
Title
aceton
Basis set
H.STO-3G.Hehre.3s.1s.
H1 0.0151760290 0.0000088544 -2.9110013387
H2 -2.0873396672 0.0000037621 2.5902220967
H3 -3.4601725077 -1.6628370597 0.0320271859
H4 -3.4601679801 1.6628382651 0.0320205364
End of basis
Basis set
C.STO-3G.Hehre.6s3p.2s1p.
C5 0.1727682300 -0.0000045651 -0.8301598059
C6 -2.3763311896 0.0000001634 0.5600567139
End of basis
Basis set
O.STO-3G.Hehre.6s3p.2s1p.
O 2.2198078005 0.0000024315 0.2188182082
End of basis
NoCD
END OF INPUT
&SCF &END
Title
aceton
ITERATIONS
50
Occupied
12
End of input
&MCKINLEY &END
show
Perturbation
Hessian
NoMCLR
End of input
&MCLR &END
print
255
lowmem
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.10-2591-g1874a9992
* Linux lucia 6.8.0-51-generic #52~22.04.1-Ubuntu SMP PREEMPT_DYNAMIC Mon Dec 9 15:00:52 UTC 2 x86_64 x86_64 x86_64 GNU/Linux
* Fri Jan 17 14:02:15 2025
*
#>> 1
#> POTNUC="69.047763808628"/12
#> SEWARD_MLTPL1X="0.015176029000"/5
#> SEWARD_KINETIC="0.760031879922"/5
#> SEWARD_ATTRACT="-8.137826329570"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-150.945992999510"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.657157776616"/5
#> MLTPL__1[1]="-0.000000300170"/5
#> MLTPL__1[2]="-0.242484663798"/5
#> MLTPL__2[0]="-1.773355365748"/5
#> MLTPL__2[1]="-0.000005646391"/5
#> MLTPL__2[2]="-0.398598304260"/5
#> MLTPL__2[3]="0.977055493798"/5
#> MLTPL__2[4]="-0.000002803798"/5
#> MLTPL__2[5]="0.796299871950"/5
#>> 3
#> HSTAT[0]="-0.286486224547"/5
#> HSTAT[1]="-0.151546481685"/5
#> HSTAT[2]="-0.019742170771"/5
#> HSTAT[3]="-0.018062269764"/5
#> HSTAT[4]="0.0"/5
#> HSTAT[5]="0.0"/5
#> HSTAT[6]="0.0"/5
#> HSTAT[7]="0.003311979393"/5
#> HSTAT[8]="0.004732004856"/5
#> HSTAT[9]="0.015734195707"/5
#> HSTAT[10]="0.032412389831"/5
#> HSTAT[11]="0.033358828936"/5
#> HSTAT[12]="0.036883298064"/5
#> HSTAT[13]="0.041859458454"/5
#> HSTAT[14]="0.056310319551"/5
#> HSTAT[15]="0.083038001944"/5
#> HSTAT[16]="0.334285769192"/5
#> HSTAT[17]="0.413618325154"/5
#> HSTAT[18]="0.471609233835"/5
#> HSTAT[19]="0.509755708781"/5
#> HSTAT[20]="0.684270080646"/5
#>> 4
#> HARM_FREQ[0]="0.0"/1
#> HARM_FREQ[1]="0.0"/1
#> HARM_FREQ[2]="0.0"/1
#> HARM_FREQ[3]="0.0"/1
#> HARM_FREQ[4]="0.0"/1
#> HARM_FREQ[5]="0.0"/1
#> HARM_FREQ[6]="162.888758687958"/1
#> HARM_FREQ[7]="545.380046596744"/1
#> HARM_FREQ[8]="896.318997854962"/1
#> HARM_FREQ[9]="1062.496855459418"/1
#> HARM_FREQ[10]="1284.925584616991"/1
#> HARM_FREQ[11]="1294.043441198799"/1
#> HARM_FREQ[12]="1619.529953073697"/1
#> HARM_FREQ[13]="1703.888414442106"/1
#> HARM_FREQ[14]="1806.406598280255"/1
#> HARM_FREQ[15]="1808.136604400079"/1
#> HARM_FREQ[16]="2121.413880160347"/1
#> HARM_FREQ[17]="3541.555747036435"/1
#> HARM_FREQ[18]="3564.832889962535"/1
#> HARM_FREQ[19]="3739.515072050682"/1
#> HARM_FREQ[20]="3763.186236738907"/1
#> IR_INTENSITIES[0]="2.786969637655"/1
#> IR_INTENSITIES[1]="0.0"/1
#> IR_INTENSITIES[2]="0.0"/1
#> IR_INTENSITIES[3]="0.0"/1
#> IR_INTENSITIES[4]="0.0"/1
#> IR_INTENSITIES[5]="2.875325835669"/1
#> IR_INTENSITIES[6]="0.0"/1
#> IR_INTENSITIES[7]="9.852029392783"/1
#> IR_INTENSITIES[8]="1.558225704206"/1
#> IR_INTENSITIES[9]="1.494461779509"/1
#> IR_INTENSITIES[10]="0.0"/1
#> IR_INTENSITIES[11]="24.379614692943"/1
#> IR_INTENSITIES[12]="18.583618197293"/1
#> IR_INTENSITIES[13]="3.346786121421"/1
#> IR_INTENSITIES[14]="4.029604224894"/1
#> IR_INTENSITIES[15]="4.708753151104"/1
#> IR_INTENSITIES[16]="30.057784295751"/1
#> IR_INTENSITIES[17]="23.684128541000"/1
#> IR_INTENSITIES[18]="0.0"/1
#> IR_INTENSITIES[19]="0.0"/1
#> IR_INTENSITIES[20]="0.0"/1
#> POLARIZABILITIES[0]="-15.978469229981"/2
#> POLARIZABILITIES[1]="-0.000024506431"/2
#> POLARIZABILITIES[2]="-7.701015410493"/2
#> POLARIZABILITIES[3]="-1.778253092963"/2
#> POLARIZABILITIES[4]="0.000005586234"/2
#> POLARIZABILITIES[5]="-11.917929500085"/2
>>EOF
|
