This file is indexed.

/usr/share/mpqc/3.0.0-alpha/basis/4-31g.kv is in mpqc3-data 0.0~git20170114-4ubuntu1.

This file is owned by root:root, with mode 0o644.

The actual contents of the file can be viewed below.

  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
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
%BASIS "4-31G" CARTESIAN
basis:(
%Elements                             References
%--------                             ----------
%H, C - F: R. Ditchfield, W.J. Hehre and J.A. Pople, J. Chem. Phys. 54, 724
%          (1971).
%He, Ne:   Gaussian 90
%Li, Be:   These are actually 5-21G basis sets.
%Na - Ar:  M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
%          J. Am. Chem. Soc. 104, 2797 (1983).
%
%
% BASIS SET: (4s) -> [2s]
 hydrogen: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
           18.731137000      0.03349460
            2.825394400      0.23472690
            0.640121700      0.81375730
   })
  (type: [am = s]
   {exp coef:0} = {
            0.161277800      1.00000000
   })
 ]
%
% BASIS SET: (4s) -> [2s]
 helium: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
           38.421634000      0.02376600
            5.778030000      0.15467900
            1.241774000      0.46963000
   })
  (type: [am = s]
   {exp coef:0} = {
            0.297964000      1.00000000
   })
 ]
%
% BASIS SET: (8s,3p) -> [3s,2p]
 lithium: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
          275.394440000      0.00612185
           41.435175000      0.04511296
            9.366993800      0.19269415
            2.537725300      0.46854421
            0.746636500      0.44060752
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.734564300     -0.25253680      0.14359173
            0.087198000      1.09734080      0.94780305
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.040438700      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (8s,3p) -> [3s,2p]
 beryllium: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
          554.010000000      0.00540997
           83.263100000      0.04025150
           18.863500000      0.17685800
            5.177820000      0.45255900
            1.556020000      0.47029300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            1.441752491     -0.47742900      0.20114200
            0.301861060      1.24745000      0.88448300
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.100961387      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (8s,4p) -> [3s,2p]
 boron: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
          330.752850000      0.01799420
           49.843865000      0.12469370
           11.117054000      0.43433540
            2.922724300      0.56097940
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            5.681264600     -0.13038710      0.06374290
            1.454404600     -0.25143440      0.27613310
            0.428378600      1.20512920      0.77738660
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.144219200      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (8S,4P) -> [3S,2P]
 carbon: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
          486.966930000      0.01772580
           73.371094000      0.12347870
           16.413458000      0.43387540
            4.344983600      0.56150420
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            8.673525300     -0.12138370      0.06354540
            2.096619300     -0.22733850      0.29826780
            0.604651300      1.18517390      0.76210320
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.183557800      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (8S,4P) -> [3S,2P]
 nitrogen: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
          671.279500000      0.01759825
          101.201700000      0.12284624
           22.699970000      0.43378214
            6.040609000      0.56141822
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           12.393599700     -0.11748930      0.06402034
            2.922382800     -0.21399402      0.31120256
            0.832528080      1.17450211      0.75274824
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.225964000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (8S,4P) -> [3S,2P]
 oxygen: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
          883.272860000      0.01755060
          133.129280000      0.12282920
           29.906408000      0.43488360
            7.978677200      0.56001080
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           16.194447000     -0.11340100      0.06854530
            3.780086000     -0.17728650      0.33122540
            1.070983600      1.15040790      0.73460790
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.283879800      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (8S,4P) -> [3S,2P]
 fluorine: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
         1126.163000000      0.01747580
          169.743200000      0.12252300
           38.181510000      0.43499900
           10.212040000      0.55981200
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           21.495370000     -0.11105700      0.06988800
            4.989778000     -0.16832200      0.33938800
            1.403574000      1.14362600      0.72795900
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.373031800      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (8S,4P) -> [3S,2P]
 neon: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
         1397.932100000      0.01742381
          210.769780000      0.12227275
           47.467257000      0.43501423
           12.722626000      0.55971464
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           27.213033000     -0.10960944      0.07044031
            6.294134400     -0.16412489      0.34399305
            1.760051300      1.14015159      0.72451496
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.461867000      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,8p) -> [4s,3p]
 phosphorus: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
         3018.671800000      0.01852131
          455.127121000      0.12990486
          102.314730000      0.45510029
           27.617847300      0.53313186
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          114.429401000     -0.02475030      0.02741400
           26.582295900     -0.13509246      0.16907914
            7.871888900      0.22773608      0.46910209
            2.487857250      0.87559312      0.51815306
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           50.750619000     -0.04511922      0.00377907
            1.672862420     -0.85047299     -0.04634384
            0.621097412      1.59628585      1.03394429
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.167016007      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,8p) -> [4s,3p]
 sulfur: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
         3442.124400000      0.01849210
          518.913100000      0.12982200
          116.690900000      0.45504180
           31.571647000      0.53300840
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          127.440580000     -0.02726460      0.02915200
           29.747667000     -0.14248340      0.17795970
            8.834664200      0.25970430      0.48362370
            2.817389800      0.85254730      0.49425530
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            3.729185400     -0.27753150     -0.03375090
            1.406770200     -0.45764350      0.14571100
            0.548110000      1.43168430      0.89828870
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.170380900      1.00000000      1.00000000
   })
 ]
%
% BASIS SET: (12s,8p) -> [4s,3p]
 chlorine: "4-31G": [
  (type: [am = s]
   {exp coef:0} = {
         3910.302600000      0.01837940
          589.551800000      0.12914010
          132.593920000      0.45404480
           35.903542000      0.53443940
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          147.765350000     -0.02674330      0.02886450
           34.506075000     -0.14469110      0.17796470
           10.286471000      0.25170350      0.48699980
            3.311147300      0.85982030      0.48901840
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            4.280284910     -0.27039630     -0.03670280
            1.641016670     -0.34162970      0.19184920
            0.614478503      1.35002450      0.86433760
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
            0.195659411      1.00000000      1.00000000
   })
 ]
)