CCSD(T) calculations under big sized systems

Questions
#1

How to run when carbon nanotube is fixed, the water cluster are calculated using the CCSD(T) method?
the outputfile error is as follows:

捕获
捕获725×199 1.96 KB

the input file is as follows:
$molecule
0 1
C 3.32634 1.27180 4.31696
C 3.53834 0.06580 3.60596
C 3.32634 1.27180 5.73796
C 3.53834 0.06580 6.44796
C 3.32634 1.27180 8.57996
C 3.53834 0.06580 7.86896
C 3.32634 1.27180 10.00096
C 3.53834 0.06580 10.71096
C 3.32634 1.27180 12.84296
C 3.53834 0.06580 12.13196
C 3.32634 1.27180 14.26396
C 3.53834 0.06580 14.97396
C 3.32634 1.27180 17.10596
C 3.53834 0.06580 16.39496
C 3.32634 1.27180 18.52696
C 3.53834 0.06580 19.23696
C 3.32634 1.27180 21.36896
C 3.53834 0.06580 20.65796
C 1.77634 3.11880 4.31696
C 2.71434 2.33180 3.60596
C 1.77634 3.11880 5.73796
C 2.71434 2.33180 6.44796
C 1.77634 3.11880 8.57996
C 2.71434 2.33180 7.86896
C 1.77634 3.11880 10.00096
C 2.71434 2.33180 10.71096
C 1.77634 3.11880 12.84296
C 2.71434 2.33180 12.13196
C 1.77634 3.11880 14.26396
C 2.71434 2.33180 14.97396
C 1.77634 3.11880 17.10596
C 2.71434 2.33180 16.39496
C 1.77634 3.11880 18.52696
C 2.71434 2.33180 19.23696
C 1.77634 3.11880 21.36896
C 2.71434 2.33180 20.65796
C -0.59866 3.53780 4.31696
C 0.62534 3.53780 3.60596
C -0.59866 3.53780 5.73796
C 0.62534 3.53780 6.44796
C -0.59866 3.53780 8.57996
C 0.62534 3.53780 7.86896
C -0.59866 3.53780 10.00096
C 0.62534 3.53780 10.71096
C -0.59866 3.53780 12.84296
C 0.62534 3.53780 12.13196
C -0.59866 3.53780 14.26396
C 0.62534 3.53780 14.97396
C -0.59866 3.53780 17.10596
C 0.62534 3.53780 16.39496
C -0.59866 3.53780 18.52696
C 0.62534 3.53780 19.23696
C -0.59866 3.53780 21.36896
C 0.62534 3.53780 20.65796
C -2.68766 2.33180 4.31696
C -1.74966 3.11880 3.60596
C -2.68766 2.33180 5.73796
C -1.74966 3.11880 6.44796
C -2.68766 2.33180 8.57996
C -1.74966 3.11880 7.86896
C -2.68766 2.33180 10.00096
C -1.74966 3.11880 10.71096
C -2.68766 2.33180 12.84296
C -1.74966 3.11880 12.13196
C -2.68766 2.33180 14.26396
C -1.74966 3.11880 14.97396
C -2.68766 2.33180 17.10596
C -1.74966 3.11880 16.39496
C -2.68766 2.33180 18.52696
C -1.74966 3.11880 19.23696
C -2.68766 2.33180 21.36896
C -1.74966 3.11880 20.65796
C -3.51166 0.06580 4.31696
C -3.29966 1.27180 3.60596
C -3.51166 0.06580 5.73796
C -3.29966 1.27180 6.44796
C -3.51166 0.06580 8.57996
C -3.29966 1.27180 7.86896
C -3.51166 0.06580 10.00096
C -3.29966 1.27180 10.71096
C -3.51166 0.06580 12.84296
C -3.29966 1.27180 12.13196
C -3.51166 0.06580 14.26396
C -3.29966 1.27180 14.97396
C -3.51166 0.06580 17.10596
C -3.29966 1.27180 16.39496
C -3.51166 0.06580 18.52696
C -3.29966 1.27180 19.23696
C -3.51166 0.06580 21.36896
C -3.29966 1.27180 20.65796
C -2.68766 -2.20020 4.31696
C -3.29966 -1.14020 3.60596
C -2.68766 -2.20020 5.73796
C -3.29966 -1.14020 6.44796
C -2.68766 -2.20020 8.57996
C -3.29966 -1.14020 7.86896
C -2.68766 -2.20020 10.00096
C -3.29966 -1.14020 10.71096
C -2.68766 -2.20020 12.84296
C -3.29966 -1.14020 12.13196
C -2.68766 -2.20020 14.26396
C -3.29966 -1.14020 14.97396
C -2.68766 -2.20020 17.10596
C -3.29966 -1.14020 16.39496
C -2.68766 -2.20020 18.52696
C -3.29966 -1.14020 19.23696
C -2.68766 -2.20020 21.36896
C -3.29966 -1.14020 20.65796
C -0.59866 -3.40620 4.31696
C -1.74966 -2.98720 3.60596
C -0.59866 -3.40620 5.73796
C -1.74966 -2.98720 6.44796
C -0.59866 -3.40620 8.57996
C -1.74966 -2.98720 7.86896
C -0.59866 -3.40620 10.00096
C -1.74966 -2.98720 10.71096
C -0.59866 -3.40620 12.84296
C -1.74966 -2.98720 12.13196
C -0.59866 -3.40620 14.26396
C -1.74966 -2.98720 14.97396
C -0.59866 -3.40620 17.10596
C -1.74966 -2.98720 16.39496
C -0.59866 -3.40620 18.52696
C -1.74966 -2.98720 19.23696
C -0.59866 -3.40620 21.36896
C -1.74966 -2.98720 20.65796
C 1.77634 -2.98720 4.31696
C 0.62534 -3.40620 3.60596
C 1.77634 -2.98720 5.73796
C 0.62534 -3.40620 6.44796
C 1.77634 -2.98720 8.57996
C 0.62534 -3.40620 7.86896
C 1.77634 -2.98720 10.00096
C 0.62534 -3.40620 10.71096
C 1.77634 -2.98720 12.84296
C 0.62534 -3.40620 12.13196
C 1.77634 -2.98720 14.26396
C 0.62534 -3.40620 14.97396
C 1.77634 -2.98720 17.10596
C 0.62534 -3.40620 16.39496
C 1.77634 -2.98720 18.52696
C 0.62534 -3.40620 19.23696
C 1.77634 -2.98720 21.36896
C 0.62534 -3.40620 20.65796
C 3.32634 -1.14020 4.31696
C 2.71434 -2.20020 3.60596
C 3.32634 -1.14020 5.73796
C 2.71434 -2.20020 6.44796
C 3.32634 -1.14020 8.57996
C 2.71434 -2.20020 7.86896
C 3.32634 -1.14020 10.00096
C 2.71434 -2.20020 10.71096
C 3.32634 -1.14020 12.84296
C 2.71434 -2.20020 12.13196
C 3.32634 -1.14020 14.26396
C 2.71434 -2.20020 14.97396
C 3.32634 -1.14020 17.10596
C 2.71434 -2.20020 16.39496
C 3.32634 -1.14020 18.52696
C 2.71434 -2.20020 19.23696
C 3.32634 -1.14020 21.36896
C 2.71434 -2.20020 20.65796
O 0.01322 0.06594 13.91983
H 0.54627 -0.64387 14.28089
H 0.07672 -0.02262 12.95979
O 0.01352 0.06567 11.03086
H -0.89515 0.00832 10.72566
H 0.33499 0.91956 10.73140
$end

$rem
METHOD ccsd(t)
basis mixed
jobtype opt
SCF_MAX_CYCLES 100000
MAX_DIIS_CYCLES=1000000
GEOM_OPT_MAX_CYCLES 100000
SYM_IGNORE true
SYMMETRY false
MEM_TOTAL =60000
MEM_STATIC = 2000
$end

$opt
FIXED
1 X Y Z
2 X Y Z
3 X Y Z
4 X Y Z
5 X Y Z
6 X Y Z
7 X Y Z
8 X Y Z
9 X Y Z
10 X Y Z
11 X Y Z
12 X Y Z
13 X Y Z
14 X Y Z
15 X Y Z
16 X Y Z
17 X Y Z
18 X Y Z
19 X Y Z
20 X Y Z
21 X Y Z
22 X Y Z
23 X Y Z
24 X Y Z
25 X Y Z
26 X Y Z
27 X Y Z
28 X Y Z
29 X Y Z
30 X Y Z
31 X Y Z
32 X Y Z
33 X Y Z
34 X Y Z
35 X Y Z
36 X Y Z
37 X Y Z
38 X Y Z
39 X Y Z
40 X Y Z
41 X Y Z
42 X Y Z
43 X Y Z
44 X Y Z
45 X Y Z
46 X Y Z
47 X Y Z
48 X Y Z
49 X Y Z
50 X Y Z
51 X Y Z
52 X Y Z
53 X Y Z
54 X Y Z
55 X Y Z
56 X Y Z
57 X Y Z
58 X Y Z
59 X Y Z
60 X Y Z
61 X Y Z
62 X Y Z
63 X Y Z
64 X Y Z
65 X Y Z
66 X Y Z
67 X Y Z
68 X Y Z
69 X Y Z
70 X Y Z
71 X Y Z
72 X Y Z
73 X Y Z
74 X Y Z
75 X Y Z
76 X Y Z
77 X Y Z
78 X Y Z
79 X Y Z
80 X Y Z
81 X Y Z
82 X Y Z
83 X Y Z
84 X Y Z
85 X Y Z
86 X Y Z
87 X Y Z
88 X Y Z
89 X Y Z
90 X Y Z
91 X Y Z
92 X Y Z
93 X Y Z
94 X Y Z
95 X Y Z
96 X Y Z
97 X Y Z
98 X Y Z
99 X Y Z
100 X Y Z
101 X Y Z
102 X Y Z
103 X Y Z
104 X Y Z
105 X Y Z
106 X Y Z
107 X Y Z
108 X Y Z
109 X Y Z
110 X Y Z
111 X Y Z
112 X Y Z
113 X Y Z
114 X Y Z
115 X Y Z
116 X Y Z
117 X Y Z
118 X Y Z
119 X Y Z
120 X Y Z
121 X Y Z
122 X Y Z
123 X Y Z
124 X Y Z
125 X Y Z
126 X Y Z
127 X Y Z
128 X Y Z
129 X Y Z
130 X Y Z
131 X Y Z
132 X Y Z
133 X Y Z
134 X Y Z
135 X Y Z
136 X Y Z
137 X Y Z
138 X Y Z
139 X Y Z
140 X Y Z
141 X Y Z
142 X Y Z
143 X Y Z
144 X Y Z
145 X Y Z
146 X Y Z
147 X Y Z
148 X Y Z
149 X Y Z
150 X Y Z
151 X Y Z
152 X Y Z
153 X Y Z
154 X Y Z
155 X Y Z
156 X Y Z
157 X Y Z
158 X Y Z
159 X Y Z
160 X Y Z
161 X Y Z
162 X Y Z
ENDFIXED
$end

$basis
C 1
sto-3g

C 2
sto-3g

C 3
sto-3g

C 4
sto-3g

C 5
sto-3g

C 6
sto-3g

C 7
sto-3g

C 8
sto-3g

C 9
sto-3g

C 10
sto-3g

C 11
sto-3g

C 12
sto-3g

C 13
sto-3g

C 14
sto-3g

C 15
sto-3g

C 16
sto-3g

C 17
sto-3g

C 18
sto-3g

C 19
sto-3g

C 20
sto-3g

C 21
sto-3g

C 22
sto-3g

C 23
sto-3g

C 24
sto-3g

C 25
sto-3g

C 26
sto-3g

C 27
sto-3g

C 28
sto-3g

C 29
sto-3g

C 30
sto-3g

C 31
sto-3g

C 32
sto-3g

C 33
sto-3g

C 34
sto-3g

C 35
sto-3g

C 36
sto-3g

C 37
sto-3g

C 38
sto-3g

C 39
sto-3g

C 40
sto-3g

C 41
sto-3g

C 42
sto-3g

C 43
sto-3g

C 44
sto-3g

C 45
sto-3g

C 46
sto-3g

C 47
sto-3g

C 48
sto-3g

C 49
sto-3g

C 50
sto-3g

C 51
sto-3g

C 52
sto-3g

C 53
sto-3g

C 54
sto-3g

C 55
sto-3g

C 56
sto-3g

C 57
sto-3g

C 58
sto-3g

C 59
sto-3g

C 60
sto-3g

C 61
sto-3g

C 62
sto-3g

C 63
sto-3g

C 64
sto-3g

C 65
sto-3g

C 66
sto-3g

C 67
sto-3g

C 68
sto-3g

C 69
sto-3g

C 70
sto-3g

C 71
sto-3g

C 72
sto-3g

C 73
sto-3g

C 74
sto-3g

C 75
sto-3g

C 76
sto-3g

C 77
sto-3g

C 78
sto-3g

C 79
sto-3g

C 80
sto-3g

C 81
sto-3g

C 82
sto-3g

C 83
sto-3g

C 84
sto-3g

C 85
sto-3g

C 86
sto-3g

C 87
sto-3g

C 88
sto-3g

C 89
sto-3g

C 90
sto-3g

C 91
sto-3g

C 92
sto-3g

C 93
sto-3g

C 94
sto-3g

C 95
sto-3g

C 96
sto-3g

C 97
sto-3g

C 98
sto-3g

C 99
sto-3g

C 100
sto-3g

C 101
sto-3g

C 102
sto-3g

C 103
sto-3g

C 104
sto-3g

C 105
sto-3g

C 106
sto-3g

C 107
sto-3g

C 108
sto-3g

C 109
sto-3g

C 110
sto-3g

C 111
sto-3g

C 112
sto-3g

C 113
sto-3g

C 114
sto-3g

C 115
sto-3g

C 116
sto-3g

C 117
sto-3g

C 118
sto-3g

C 119
sto-3g

C 120
sto-3g

C 121
sto-3g

C 122
sto-3g

C 123
sto-3g

C 124
sto-3g

C 125
sto-3g

C 126
sto-3g

C 127
sto-3g

C 128
sto-3g

C 129
sto-3g

C 130
sto-3g

C 131
sto-3g

C 132
sto-3g

C 133
sto-3g

C 134
sto-3g

C 135
sto-3g

C 136
sto-3g

C 137
sto-3g

C 138
sto-3g

C 139
sto-3g

C 140
sto-3g

C 141
sto-3g

C 142
sto-3g

C 143
sto-3g

C 144
sto-3g

C 145
sto-3g

C 146
sto-3g

C 147
sto-3g

C 148
sto-3g

C 149
sto-3g

C 150
sto-3g

C 151
sto-3g

C 152
sto-3g

C 153
sto-3g

C 154
sto-3g

C 155
sto-3g

C 156
sto-3g

C 157
sto-3g

C 158
sto-3g

C 159
sto-3g

C 160
sto-3g

C 161
sto-3g

C 162
sto-3g

O 163
aug-cc-pVDZ

H 164
aug-cc-pVDZ

H 165
aug-cc-pVDZ

O 166
aug-cc-pVDZ

H 167
aug-cc-pVDZ

H 168
aug-cc-pVDZ

$end

waitting for your help.

#2

This looks like you are exhausting memory or disk in the AO-to-MO transformation. This looks like the same strongly-constrained optimization that you were trying to do previously at the PBE0+D3/aug-cc-pVTZ level,

In that thread, I told you to test it with a smaller basis set first, for expediency. Did you do that, or did you just decide to jump right in to a CCSD(T) optimization, for which Q-Chem does not have analytic gradients? This is clearly indicated in the output file:

!!********************************************!!
!!******************Warning*******************!!
!!Desired analytical derivatives not available!!
!!Finite difference job might take a long time!!
!!********************************************!!
!!********************************************!!
#3

Thank you for your help. According to your suggestion, I will calculate it.