forked from grimme-lab/xtb4stda
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy path.param_stda2.xtb
355 lines (355 loc) · 10.3 KB
/
.param_stda2.xtb
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
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
$globpar
ks 1.6000
kp 2.1800
kd 1.9500
kf 2.0000
kdiffa 2.2750
kdiffb 1.7650
wllscal 2.6000
gscal 1.0000
zcnf 0.3430
tscal 0.2580
kcn 2.7000
fpol 1.0000
ken 0.0000
lshift 3.1000
lshifta 0.2000
split 0.7000
zqf 0.0000
$end
$Z= 1 Sun Feb 14 09:53:25 CET 2016
ao=1s2sp
lev= -14.339618 -3.348946
exp= 1.220000 0.600000
$end
$Z= 2 Sun Feb 14 09:53:25 CET 2016
ao=1s2sp
lev= -24.587000 7.000000
exp= 1.646900 0.700000
$end
$Z= 3 Sun Feb 21 17:11:55 CET 2016
ao=2s2p
lev= -9.594646 -7.506048
exp= 1.682028 0.662841
GAM= 0.080000
$end
$Z= 4 Sun Feb 21 17:21:16 CET 2016
ao=2s2p
lev= -10.168766 -6.668418
exp= 1.233594 0.952311
$end
$Z= 5 Sun Feb 21 12:17:47 CET 2016
ao=2s2p3sp
lev= -11.906683 -10.782319 -5.346133
exp= 1.287851 1.444987 0.718700
$end
$Z= 6 Sun Feb 14 09:53:25 CET 2016
ao=2s2p3sp
lev= -22.009312 -13.020408 -3.914040
exp= 1.565095 1.596905 0.824500
$end
$Z= 7 Sun Feb 14 09:53:25 CET 2016
ao=2s2p3sp
lev= -25.722000 -18.684912 -4.344791
exp= 2.064844 1.801692 0.921400
$end
$Z= 8 Sun Feb 14 09:53:25 CET 2016
ao=2s2p3sp
lev= -33.859000 -22.175911 -4.259392
exp= 2.418661 1.973969 1.013700
$end
$Z= 9 Sun Feb 21 12:20:01 CET 2016
ao=2s2p3sp
lev= -26.548112 -23.081168 -1.937199
exp= 1.943768 2.552035 1.103200
GAM= 0.600000
$end
$Z=10 Sun Feb 14 09:53:25 CET 2016
ao=2s2p3sp
lev= -44.924000 -28.170821 -2.869946
exp= 2.880000 2.258593 1.190700
$end
$Z=11 Sun Feb 21 17:06:18 CET 2016
ao=3s3p
lev= -8.955890 -6.574001
exp= 0.710647 0.436970
GAM= 0.100000
$end
$Z=12 Sun Feb 21 16:58:31 CET 2016
ao=3s3p
lev= -11.092543 -6.929529
exp= 1.647583 0.855020
$end
$Z=13 Sun Feb 21 16:52:36 CET 2016
ao=3s3p
lev= -13.492920 -10.655765
exp= 1.124912 1.293950
$end
$Z=14 Sun Feb 21 16:46:26 CET 2016
ao=3s3p4sp
lev= -15.522634 -10.921327 -4.631265
exp= 1.383771 1.450010 0.682200
GAM= 0.300000
$end
$Z=15 Sun Feb 21 16:40:31 CET 2016
ao=3s3p4sp
lev= -20.712789 -13.727605 -5.155360
exp= 1.471896 1.794648 0.764700
GAM= 0.200000
$end
$Z=16 Sun Feb 21 16:35:57 CET 2016
ao=3s3p4sp
lev= -17.898811 -15.317401 -4.455139
exp= 2.619580 1.798798 0.843200
GAM= 0.200000
$end
$Z=17 Sun Feb 21 16:32:04 CET 2016
ao=3s3p4sp
lev= -29.486180 -18.696427 -5.680125
exp= 2.293696 2.332982 0.918900
GAM= 0.300000
$end
$Z=18 Sun Feb 14 09:53:25 CET 2016
ao=3s3p4sp
lev= -34.753000 -19.897056 -3.386085
exp= 2.579600 2.498225 0.992600
$end
$Z=19 Sun Feb 21 11:10:29 CET 2016
ao=4s4p
lev= -7.299931 -6.577435
exp= 0.431043 0.722509
$end
$Z=20 Sun Feb 21 11:11:58 CET 2016
ao=4s4p
lev= -7.960072 -4.866666
exp= 1.358097 1.343415
$end
$Z=21 Sun Feb 21 21:35:22 CET 2016
ao=3d4s4p
lev= -10.438240 -8.700106 -7.290769
exp= 2.102860 1.895854 1.155341
GAM= 0.230000
$end
$Z=22 Sun Feb 14 10:03:14 CET 2016
ao=3d4s4p
lev= -11.012440 -9.349093 -6.932899
exp= 2.235295 1.818123 1.258469
$end
$Z=23 Sun Feb 14 10:03:14 CET 2016
ao=3d4s4p
lev= -11.586640 -9.998080 -6.575029
exp= 2.367730 1.740392 1.361597
$end
$Z=24 Sun Feb 14 10:03:14 CET 2016
ao=3d4s4p
lev= -12.160840 -10.647067 -6.217159
exp= 2.500165 1.662660 1.464725
$end
$Z=25 Sun Feb 14 10:03:14 CET 2016
ao=3d4s4p
lev= -12.735041 -11.296055 -5.859288
exp= 2.632601 1.584929 1.567853
$end
$Z=26 Sun Feb 14 10:03:14 CET 2016
ao=3d4s4p
lev= -13.309241 -11.945042 -5.501418
exp= 2.765036 1.507198 1.670981
$end
$Z=27 Sun Feb 14 10:03:14 CET 2016
ao=3d4s4p
lev= -13.883441 -12.594029 -5.143548
exp= 2.897471 1.429467 1.774109
$end
$Z=28 Sun Feb 14 10:03:14 CET 2016
ao=3d4s4p
lev= -14.457641 -13.243016 -4.785678
exp= 3.029906 1.351735 1.877237
$end
$Z=29 Sun Feb 21 21:35:22 CET 2016
ao=3d4s4p
lev= -15.031841 -13.892003 -4.427808
exp= 3.162341 1.274004 1.980365
$end
$Z=30 Sun Feb 21 17:24:41 CET 2016
ao=4s4p
lev= -13.021312 -7.583270
exp= 1.613880 2.446313
$end
$Z=31 Tue Sep 20 21:54:22 CEST 2016
ao=4s4p
lev= -15.434720 -9.328277
exp= 1.211204 1.935872
$end
$Z=32 Sun Sep 18 13:35:37 CEST 2016
ao=4s4p5sp
lev= -16.761771 -10.938012 -4.085576
exp= 1.435626 1.971698 0.676600
$end
$Z=33 Wed Sep 14 18:33:38 CEST 2016
ao=4s4p5sp
lev= -22.227421 -12.586141 -3.947731
exp= 1.400519 2.089501 0.746700
$end
$Z=34 Tue Sep 13 12:54:47 CEST 2016
ao=4s4p5sp
lev= -24.924300 -14.275287 -3.986999
exp= 2.166243 1.915023 0.809100
$end
$Z=35 Sun Feb 21 17:52:41 CET 2016
ao=4s4p5sp
lev= -26.543782 -18.131194 -5.742330
exp= 1.553543 2.798632 0.872900
$end
$Z=39 Sat Sep 10 11:26:01 CEST 2016
ao=4d5s5p
lev= -10.141034 -9.376363 -2.581727
exp= 1.977311 1.325319 0.975122
GAM= 0.230000
$end
$Z=40
ao=4d5s5p
lev= -10.723506 -9.709181 -3.045962
exp= 2.144307 1.430613 1.085118
$end
$Z=41
ao=4d5s5p
lev= -11.305979 -10.042000 -3.510197
exp= 2.311303 1.535908 1.195113
$end
$Z=42
ao=4d5s5p
lev= -11.888451 -10.374818 -3.974433
exp= 2.478299 1.641202 1.305109
$end
$Z=43
ao=4d5s5p
lev= -12.470923 -10.707636 -4.438668
exp= 2.645295 1.746496 1.415105
$end
$Z=44
ao=4d5s5p
lev= -13.053396 -11.040455 -4.902903
exp= 2.812290 1.851790 1.525100
$end
$Z=45
ao=4d5s5p
lev= -13.635868 -11.373273 -5.367138
exp= 2.979286 1.957085 1.635096
$end
$Z=46
ao=4d5s5p
lev= -14.218341 -11.706092 -5.831374
exp= 3.146282 2.062379 1.745091
$end
$Z=47 Sat Sep 10 11:26:01 CEST 2016
ao=4d5s5p
lev= -14.800813 -12.038910 -6.295609
exp= 3.313278 2.167673 1.855087
$end
$Z=48 Sun Sep 18 20:00:02 CEST 2016
ao=5s5p
lev= -13.949240 -8.425540
exp= 1.930502 2.542935
$end
$Z=49 Tue Sep 20 20:27:06 CEST 2016
ao=5s5p
lev= -15.616760 -8.195664
exp= 1.624682 1.094100
$end
$Z=50 Sun Sep 18 20:46:56 CEST 2016
ao=5s5p
lev= -16.929130 -9.611976
exp= 1.428280 2.363711
$end
$Z=51 Wed Sep 14 16:58:41 CEST 2016
ao=5s5p6sp
lev= -18.790829 -11.966088 -4.353164
exp= 1.556710 2.169621 0.717727
$end
$Z=52 Tue Sep 13 22:03:12 CEST 2016
ao=5s5p6sp
lev= -24.051353 -13.570469 -4.975528
exp= 2.268192 1.815329 0.974796
$end
$Z=53 Sun Feb 21 18:14:49 CET 2016
ao=5s5p6sp
lev= -25.000000 -17.026770 -6.567706
exp= 1.429771 2.907994 0.826900
GAM= 0.350000
$end
$Z=57 Tue Sep 20 05:28:06 CEST 2016
ao=5d6s6p
lev= -7.940169 -9.490222 -1.909889
exp= 1.998119 1.476280 0.983580
GAM= 0.230000
$end
$Z=72
ao=5d6s6p
lev= -8.892959 -10.010039 -2.165240
exp= 2.170330 1.569600 1.083197
$end
$Z=73
ao=5d6s6p
lev= -9.845749 -10.529856 -2.420592
exp= 2.342542 1.662920 1.182814
$end
$Z=74
ao=5d6s6p
lev= -10.798538 -11.049673 -2.675943
exp= 2.514753 1.756240 1.282431
$end
$Z=75
ao=5d6s6p
lev= -11.751328 -11.569489 -2.931294
exp= 2.686964 1.849560 1.382048
$end
$Z=76
ao=5d6s6p
lev= -12.704118 -12.089306 -3.186645
exp= 2.859175 1.942880 1.481665
$end
$Z=77
ao=5d6s6p
lev= -13.656908 -12.609123 -3.441997
exp= 3.031386 2.036200 1.581282
$end
$Z=78
ao=5d6s6p
lev= -14.609697 -13.128940 -3.697348
exp= 3.203598 2.129520 1.680899
$end
$Z=79 Tue Sep 20 05:28:06 CEST 2016
ao=5d6s6p
lev= -15.562487 -13.648757 -3.952699
exp= 3.375809 2.222840 1.780516
$end
$Z=80 Thu Sep 15 10:06:09 CEST 2016
ao=6s6p
lev= -12.933314 -5.775036
exp= 2.034551 2.203538
$end
$Z=81 Tue Sep 20 19:55:39 CEST 2016
ao=6s6p
lev= -14.839499 -8.586386
exp= 1.802645 1.107880
$end
$Z=82 Sun Sep 18 21:32:11 CEST 2016
ao=6s6p
lev= -28.906345 -11.540444
exp= 2.368286 2.767297
$end
$Z=83 Mon Sep 19 17:31:11 CEST 2016
ao=6s6p
lev= -17.073904 -11.716014
exp= 2.555552 2.740773
$end
$Z=84 Thu Sep 15 14:57:05 CEST 2016
ao=6s6p5sp
lev= -17.551795 -13.384357 -6.696071
exp= 3.167994 1.629991 1.257796
$end
$Z=85 Wed Aug 17 14:14:09 CEST 2016
ao=6s6p5sp
lev= -24.500000 -14.257558 -7.377690
exp= 1.227343 3.105721 0.780900
$end