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c2_coroneneBN
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Multiwfn -- A Multifunctional Wavefunction Analyzer
Version 3.8(dev), release date: 2021-Aug-25
Developer: Tian Lu (Beijing Kein Research Center for Natural Sciences)
Below paper ***MUST BE CITED*** if Multiwfn is utilized in your work:
Tian Lu, Feiwu Chen, J. Comput. Chem., 33, 580-592 (2012)
See "How to cite Multiwfn.pdf" in Multiwfn binary package for more information
Multiwfn official website: http://sobereva.com/multiwfn
Multiwfn English forum: http://sobereva.com/wfnbbs
Multiwfn Chinese forum: http://bbs.keinsci.com/wfn
( Number of parallel threads: 12 Current date: 2022-03-28 Time: 19:50:12 )
Warning: You should set "KMP_STACKSIZE" environment variable as mentioned in Section 2.1.2 of Multiwfn manual!
Please wait...
Loading various information of the wavefunction
The highest angular moment basis functions is F
Loading basis set definition...
Loading orbitals...
Converting basis function information to GTF information...
Back converting basis function information from Cartesian to spherical type...
Generating density matrix based on SCF orbitals...
Generating overlap matrix...
Total/Alpha/Beta electrons: 156.0000 78.0000 78.0000
Net charge: 0.00000 Expected multiplicity: 1
Atoms: 36, Basis functions: 888, GTFs: 1452
Total energy: -964.078352049168 Hartree, Virial ratio: 2.00693254
This is a restricted single-determinant wavefunction
Orbitals from 1 to 78 are occupied
Title line of this file: pvtz_coroneneBN
Loaded pvtz_coroneneBN.fchk successfully!
Formula: H12 B12 N12
Molecule weight: 309.90806 Da
Point group: D3h
"q": Exit program gracefully "r": Load a new file
************ Main function menu ************
0 Show molecular structure and view orbitals
1 Output all properties at a point 2 Topology analysis
3 Output and plot specific property in a line
4 Output and plot specific property in a plane
5 Output and plot specific property within a spatial region (calc. grid data)
6 Check & modify wavefunction
7 Population analysis and calculation of atomic charges
8 Orbital composition analysis 9 Bond order analysis
10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum
11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA/NMR spectrum
12 Quantitative analysis of molecular surface
13 Process grid data (No grid data is presented currently)
14 Adaptive natural density partitioning (AdNDP) analysis
15 Fuzzy atomic space analysis
16 Charge decomposition analysis (CDA) and plot orbital interaction diagram
17 Basin analysis 18 Electron excitation analysis
19 Orbital localization analysis 20 Visual study of weak interaction
21 Energy decomposition analysis 22 Conceptual DFT (CDFT) analysis
23 ETS-NOCV analysis
100 Other functions (Part 1) 200 Other functions (Part 2)
300 Other functions (Part 3)
============== Population analysis and atomic charges ==============
-2 Calculate interaction energy between fragments based on atomic charges
-1 Define fragment
0 Return
1 Hirshfeld atomic charge
2 Voronoi deformation density (VDD) atom population
5 Mulliken atom & basis function population analysis
6 Lowdin atom & basis function population analysis
7 Modified Mulliken atom population defined by Ros & Schuit (SCPA)
8 Modified Mulliken atom population defined by Stout & Politzer
9 Modified Mulliken atom population defined by Bickelhaupt
10 Becke atomic charge with atomic dipole moment correction
11 Atomic dipole corrected Hirshfeld atomic charge (ADCH) (recommended)
12 CHELPG ESP fitting atomic charge
13 Merz-Kollmann (MK) ESP fitting atomic charge
14 AIM atomic charge
15 Hirshfeld-I atomic charge
16 CM5 atomic charge -16 Generate 1.2*CM5 atomic charge
17 Electronegativity Equalization Method (EEM) atomic charge
18 Restrained ElectroStatic Potential (RESP) atomic charge
19 Gasteiger (PEOE) charge
---------- Mulliken population analysis ----------
-1 Choose output destination, current: Screen
0 Return
1 Output Mulliken population and atomic charges
2 Output gross atomic population matrix and decompose it
3 Output gross basis function population matrix and decompose it
4 Output orbital contributions to atomic populations to atmpopdcp.txt
Population of basis functions:
Basis Type Atom Shell Population
1 S 1(B ) 1 1.96405
2 S 1(B ) 2 0.65071
3 S 1(B ) 3 0.15821
4 S 1(B ) 4 0.20649
5 X 1(B ) 5 0.29190
6 Y 1(B ) 5 0.28816
7 Z 1(B ) 5 0.12862
8 X 1(B ) 6 0.28286
9 Y 1(B ) 6 0.29719
10 Z 1(B ) 6 0.23978
11 X 1(B ) 7 -0.05031
12 Y 1(B ) 7 0.02423
13 Z 1(B ) 7 0.10432
14 D 0 1(B ) 8 0.00754
15 D+1 1(B ) 8 0.01427
16 D-1 1(B ) 8 0.01167
17 D+2 1(B ) 8 0.02725
18 D-2 1(B ) 8 0.02765
19 D 0 1(B ) 9 0.00125
20 D+1 1(B ) 9 0.02647
21 D-1 1(B ) 9 0.03637
22 D+2 1(B ) 9 0.06947
23 D-2 1(B ) 9 0.03180
24 F 0 1(B ) 10 0.00514
25 F+1 1(B ) 10 0.00107
26 F-1 1(B ) 10 0.00110
27 F+2 1(B ) 10 0.00428
28 F-2 1(B ) 10 0.00346
29 F+3 1(B ) 10 0.01220
30 F-3 1(B ) 10 0.00544
31 S 2(B ) 11 1.96386
32 S 2(B ) 12 0.68869
33 S 2(B ) 13 0.16029
34 S 2(B ) 14 0.23274
35 X 2(B ) 15 0.29990
36 Y 2(B ) 15 0.28813
37 Z 2(B ) 15 0.10426
38 X 2(B ) 16 0.39911
39 Y 2(B ) 16 0.32957
40 Z 2(B ) 16 0.19497
41 X 2(B ) 17 0.03455
42 Y 2(B ) 17 0.03060
43 Z 2(B ) 17 0.09382
44 D 0 2(B ) 18 0.00640
45 D+1 2(B ) 18 0.00641
46 D-1 2(B ) 18 0.01010
47 D+2 2(B ) 18 0.02135
48 D-2 2(B ) 18 0.02365
49 D 0 2(B ) 19 0.00294
50 D+1 2(B ) 19 0.01365
51 D-1 2(B ) 19 0.02889
52 D+2 2(B ) 19 0.03012
53 D-2 2(B ) 19 0.03894
54 F 0 2(B ) 20 0.00344
55 F+1 2(B ) 20 0.00114
56 F-1 2(B ) 20 0.00102
57 F+2 2(B ) 20 0.00358
58 F-2 2(B ) 20 0.00185
59 F+3 2(B ) 20 0.00695
60 F-3 2(B ) 20 0.00495
61 S 3(H ) 21 0.27509
62 S 3(H ) 22 0.47612
63 S 3(H ) 23 0.25639
64 X 3(H ) 24 0.00255
65 Y 3(H ) 24 0.00106
66 Z 3(H ) 24 0.00023
67 X 3(H ) 25 -0.00103
68 Y 3(H ) 25 0.00179
69 Z 3(H ) 25 0.00206
70 D 0 3(H ) 26 -0.00001
71 D+1 3(H ) 26 0.00015
72 D-1 3(H ) 26 0.00006
73 D+2 3(H ) 26 0.00036
74 D-2 3(H ) 26 0.00004
75 S 4(B ) 27 1.96386
76 S 4(B ) 28 0.68869
77 S 4(B ) 29 0.16029
78 S 4(B ) 30 0.23296
79 X 4(B ) 31 0.29593
80 Y 4(B ) 31 0.29210
81 Z 4(B ) 31 0.10426
82 X 4(B ) 32 0.40014
83 Y 4(B ) 32 0.32847
84 Z 4(B ) 32 0.19497
85 X 4(B ) 33 0.05424
86 Y 4(B ) 33 0.01097
87 Z 4(B ) 33 0.09387
88 D 0 4(B ) 34 0.00640
89 D+1 4(B ) 34 0.00520
90 D-1 4(B ) 34 0.01130
91 D+2 4(B ) 34 0.02310
92 D-2 4(B ) 34 0.02190
93 D 0 4(B ) 35 0.00295
94 D+1 4(B ) 35 0.01538
95 D-1 4(B ) 35 0.02721
96 D+2 4(B ) 35 0.02554
97 D-2 4(B ) 35 0.04353
98 F 0 4(B ) 36 0.00344
99 F+1 4(B ) 36 0.00117
100 F-1 4(B ) 36 0.00099
101 F+2 4(B ) 36 0.00336
102 F-2 4(B ) 36 0.00207
103 F+3 4(B ) 36 0.00702
104 F-3 4(B ) 36 0.00488
105 S 5(H ) 37 0.27510
106 S 5(H ) 38 0.47615
107 S 5(H ) 39 0.25627
108 X 5(H ) 40 0.00260
109 Y 5(H ) 40 0.00101
110 Z 5(H ) 40 0.00023
111 X 5(H ) 41 -0.00127
112 Y 5(H ) 41 0.00203
113 Z 5(H ) 41 0.00206
114 D 0 5(H ) 42 -0.00001
115 D+1 5(H ) 42 0.00015
116 D-1 5(H ) 42 0.00006
117 D+2 5(H ) 42 0.00033
118 D-2 5(H ) 42 0.00008
119 S 6(B ) 43 1.96404
120 S 6(B ) 44 0.65069
121 S 6(B ) 45 0.15821
122 S 6(B ) 46 0.20658
123 X 6(B ) 47 0.28914
124 Y 6(B ) 47 0.29093
125 Z 6(B ) 47 0.12862
126 X 6(B ) 48 0.29322
127 Y 6(B ) 48 0.28664
128 Z 6(B ) 48 0.23980
129 X 6(B ) 49 0.00460
130 Y 6(B ) 49 -0.03063
131 Z 6(B ) 49 0.10432
132 D 0 6(B ) 50 0.00754
133 D+1 6(B ) 50 0.01235
134 D-1 6(B ) 50 0.01358
135 D+2 6(B ) 50 0.02756
136 D-2 6(B ) 50 0.02734
137 D 0 6(B ) 51 0.00126
138 D+1 6(B ) 51 0.03385
139 D-1 6(B ) 51 0.02912
140 D+2 6(B ) 51 0.04028
141 D-2 6(B ) 51 0.06116
142 F 0 6(B ) 52 0.00514
143 F+1 6(B ) 52 0.00109
144 F-1 6(B ) 52 0.00108
145 F+2 6(B ) 52 0.00364
146 F-2 6(B ) 52 0.00410
147 F+3 6(B ) 52 0.01220
148 F-3 6(B ) 52 0.00544
149 S 7(B ) 53 1.96386
150 S 7(B ) 54 0.68868
151 S 7(B ) 55 0.16029
152 S 7(B ) 56 0.23333
153 X 7(B ) 57 0.28667
154 Y 7(B ) 57 0.30136
155 Z 7(B ) 57 0.10426
156 X 7(B ) 58 0.29724
157 Y 7(B ) 58 0.43127
158 Z 7(B ) 58 0.19495
159 X 7(B ) 59 0.00987
160 Y 7(B ) 59 0.05542
161 Z 7(B ) 59 0.09399
162 D 0 7(B ) 60 0.00640
163 D+1 7(B ) 60 0.01293
164 D-1 7(B ) 60 0.00358
165 D+2 7(B ) 60 0.02317
166 D-2 7(B ) 60 0.02183
167 D 0 7(B ) 61 0.00295
168 D+1 7(B ) 61 0.03419
169 D-1 7(B ) 61 0.00848
170 D+2 7(B ) 61 0.04930
171 D-2 7(B ) 61 0.01978
172 F 0 7(B ) 62 0.00344
173 F+1 7(B ) 62 0.00094
174 F-1 7(B ) 62 0.00122
175 F+2 7(B ) 62 0.00103
176 F-2 7(B ) 62 0.00441
177 F+3 7(B ) 62 0.00695
178 F-3 7(B ) 62 0.00495
179 S 8(H ) 63 0.27509
180 S 8(H ) 64 0.47625
181 S 8(H ) 65 0.25633
182 X 8(H ) 66 0.00034
183 Y 8(H ) 66 0.00327
184 Z 8(H ) 66 0.00023
185 X 8(H ) 67 0.00329
186 Y 8(H ) 67 -0.00253
187 Z 8(H ) 67 0.00206
188 D 0 8(H ) 68 -0.00001
189 D+1 8(H ) 68 0.00002
190 D-1 8(H ) 68 0.00019
191 D+2 8(H ) 68 -0.00012
192 D-2 8(H ) 68 0.00053
193 S 9(B ) 69 1.96386
194 S 9(B ) 70 0.68868
195 S 9(B ) 71 0.16029
196 S 9(B ) 72 0.23334
197 X 9(B ) 73 0.28653
198 Y 9(B ) 73 0.30150
199 Z 9(B ) 73 0.10426
200 X 9(B ) 74 0.29729
201 Y 9(B ) 74 0.43125
202 Z 9(B ) 74 0.19495
203 X 9(B ) 75 0.01057
204 Y 9(B ) 75 0.05472
205 Z 9(B ) 75 0.09399
206 D 0 9(B ) 76 0.00640
207 D+1 9(B ) 76 0.01289
208 D-1 9(B ) 76 0.00362
209 D+2 9(B ) 76 0.02305
210 D-2 9(B ) 76 0.02194
211 D 0 9(B ) 77 0.00295
212 D+1 9(B ) 77 0.03424
213 D-1 9(B ) 77 0.00842
214 D+2 9(B ) 77 0.04961
215 D-2 9(B ) 77 0.01947
216 F 0 9(B ) 78 0.00344
217 F+1 9(B ) 78 0.00094
218 F-1 9(B ) 78 0.00122
219 F+2 9(B ) 78 0.00104
220 F-2 9(B ) 78 0.00440
221 F+3 9(B ) 78 0.00701
222 F-3 9(B ) 78 0.00488
223 S 10(H ) 79 0.27509
224 S 10(H ) 80 0.47626
225 S 10(H ) 81 0.25634
226 X 10(H ) 82 0.00034
227 Y 10(H ) 82 0.00327
228 Z 10(H ) 82 0.00023
229 X 10(H ) 83 0.00328
230 Y 10(H ) 83 -0.00252
231 Z 10(H ) 83 0.00206
232 D 0 10(H ) 84 -0.00001
233 D+1 10(H ) 84 0.00002
234 D-1 10(H ) 84 0.00019
235 D+2 10(H ) 84 -0.00012
236 D-2 10(H ) 84 0.00052
237 S 11(B ) 85 1.96404
238 S 11(B ) 86 0.65069
239 S 11(B ) 87 0.15820
240 S 11(B ) 88 0.20664
241 X 11(B ) 89 0.28904
242 Y 11(B ) 89 0.29103
243 Z 11(B ) 89 0.12862
244 X 11(B ) 90 0.29363
245 Y 11(B ) 90 0.28631
246 Z 11(B ) 90 0.23980
247 X 11(B ) 91 0.00662
248 Y 11(B ) 91 -0.03258
249 Z 11(B ) 91 0.10433
250 D 0 11(B ) 92 0.00754
251 D+1 11(B ) 92 0.01228
252 D-1 11(B ) 92 0.01365
253 D+2 11(B ) 92 0.02754
254 D-2 11(B ) 92 0.02736
255 D 0 11(B ) 93 0.00126
256 D+1 11(B ) 93 0.03410
257 D-1 11(B ) 93 0.02886
258 D+2 11(B ) 93 0.04228
259 D-2 11(B ) 93 0.05914
260 F 0 11(B ) 94 0.00514
261 F+1 11(B ) 94 0.00109
262 F-1 11(B ) 94 0.00108
263 F+2 11(B ) 94 0.00369
264 F-2 11(B ) 94 0.00406
265 F+3 11(B ) 94 0.01220
266 F-3 11(B ) 94 0.00544
267 S 12(B ) 95 1.96386
268 S 12(B ) 96 0.68869
269 S 12(B ) 97 0.16029
270 S 12(B ) 98 0.23298
271 X 12(B ) 99 0.29548
272 Y 12(B ) 99 0.29258
273 Z 12(B ) 99 0.10427
274 X 12(B ) 100 0.39663
275 Y 12(B ) 100 0.33201
276 Z 12(B ) 100 0.19497
277 X 12(B ) 101 0.05340
278 Y 12(B ) 101 0.01175
279 Z 12(B ) 101 0.09386
280 D 0 12(B ) 102 0.00640
281 D+1 12(B ) 102 0.00543
282 D-1 12(B ) 102 0.01108
283 D+2 12(B ) 102 0.02298
284 D-2 12(B ) 102 0.02203
285 D 0 12(B ) 103 0.00295
286 D+1 12(B ) 103 0.01608
287 D-1 12(B ) 103 0.02649
288 D+2 12(B ) 103 0.02412
289 D-2 12(B ) 103 0.04491
290 F 0 12(B ) 104 0.00344
291 F+1 12(B ) 104 0.00116
292 F-1 12(B ) 104 0.00100
293 F+2 12(B ) 104 0.00355
294 F-2 12(B ) 104 0.00189
295 F+3 12(B ) 104 0.00695
296 F-3 12(B ) 104 0.00495
297 S 13(H ) 105 0.27510
298 S 13(H ) 106 0.47615
299 S 13(H ) 107 0.25632
300 X 13(H ) 108 0.00252
301 Y 13(H ) 108 0.00108
302 Z 13(H ) 108 0.00023
303 X 13(H ) 109 -0.00112
304 Y 13(H ) 109 0.00188
305 Z 13(H ) 109 0.00205
306 D 0 13(H ) 110 -0.00001
307 D+1 13(H ) 110 0.00014
308 D-1 13(H ) 110 0.00006
309 D+2 13(H ) 110 0.00036
310 D-2 13(H ) 110 0.00004
311 S 14(B ) 111 1.96386
312 S 14(B ) 112 0.68869
313 S 14(B ) 113 0.16029
314 S 14(B ) 114 0.23282
315 X 14(B ) 115 0.29958
316 Y 14(B ) 115 0.28845
317 Z 14(B ) 115 0.10426
318 X 14(B ) 116 0.39566
319 Y 14(B ) 116 0.33313
320 Z 14(B ) 116 0.19496
321 X 14(B ) 117 0.03303
322 Y 14(B ) 117 0.03212
323 Z 14(B ) 117 0.09381
324 D 0 14(B ) 118 0.00640
325 D+1 14(B ) 118 0.00667
326 D-1 14(B ) 118 0.00984
327 D+2 14(B ) 118 0.02135
328 D-2 14(B ) 118 0.02366
329 D 0 14(B ) 119 0.00294
330 D+1 14(B ) 119 0.01429
331 D-1 14(B ) 119 0.02824
332 D+2 14(B ) 119 0.02839
333 D-2 14(B ) 119 0.04061
334 F 0 14(B ) 120 0.00344
335 F+1 14(B ) 120 0.00114
336 F-1 14(B ) 120 0.00103
337 F+2 14(B ) 120 0.00375
338 F-2 14(B ) 120 0.00168
339 F+3 14(B ) 120 0.00702
340 F-3 14(B ) 120 0.00488
341 S 15(H ) 121 0.27509
342 S 15(H ) 122 0.47614
343 S 15(H ) 123 0.25641
344 X 15(H ) 124 0.00247
345 Y 15(H ) 124 0.00113
346 Z 15(H ) 124 0.00023
347 X 15(H ) 125 -0.00087
348 Y 15(H ) 125 0.00163
349 Z 15(H ) 125 0.00205
350 D 0 15(H ) 126 -0.00001
351 D+1 15(H ) 126 0.00014
352 D-1 15(H ) 126 0.00006
353 D+2 15(H ) 126 0.00040
354 D-2 15(H ) 126 0.00001
355 S 16(B ) 127 1.96458
356 S 16(B ) 128 0.65126
357 S 16(B ) 129 0.16010
358 S 16(B ) 130 0.22210
359 X 16(B ) 131 0.28725
360 Y 16(B ) 131 0.28767
361 Z 16(B ) 131 0.12522
362 X 16(B ) 132 0.29211
363 Y 16(B ) 132 0.29455
364 Z 16(B ) 132 0.24432
365 X 16(B ) 133 -0.05169
366 Y 16(B ) 133 -0.03914
367 Z 16(B ) 133 0.09121
368 D 0 16(B ) 134 0.00721
369 D+1 16(B ) 134 0.01167
370 D-1 16(B ) 134 0.01195
371 D+2 16(B ) 134 0.02829
372 D-2 16(B ) 134 0.02828
373 D 0 16(B ) 135 0.00319
374 D+1 16(B ) 135 0.03482
375 D-1 16(B ) 135 0.03613
376 D+2 16(B ) 135 0.05735
377 D-2 16(B ) 135 0.05562
378 F 0 16(B ) 136 0.00504
379 F+1 16(B ) 136 0.00118
380 F-1 16(B ) 136 0.00119
381 F+2 16(B ) 136 0.00424
382 F-2 16(B ) 136 0.00415
383 F+3 16(B ) 136 0.01474
384 F-3 16(B ) 136 0.00537
385 S 17(B ) 137 1.96458
386 S 17(B ) 138 0.65125
387 S 17(B ) 139 0.16009
388 S 17(B ) 140 0.22213
389 X 17(B ) 141 0.28784
390 Y 17(B ) 141 0.28708
391 Z 17(B ) 141 0.12522
392 X 17(B ) 142 0.29561
393 Y 17(B ) 142 0.29107
394 Z 17(B ) 142 0.24433
395 X 17(B ) 143 -0.03347
396 Y 17(B ) 143 -0.05726
397 Z 17(B ) 143 0.09119
398 D 0 17(B ) 144 0.00721
399 D+1 17(B ) 144 0.01208
400 D-1 17(B ) 144 0.01154
401 D+2 17(B ) 144 0.02828
402 D-2 17(B ) 144 0.02829
403 D 0 17(B ) 145 0.00319
404 D+1 17(B ) 145 0.03674
405 D-1 17(B ) 145 0.03423
406 D+2 17(B ) 145 0.05455
407 D-2 17(B ) 145 0.05845
408 F 0 17(B ) 146 0.00504
409 F+1 17(B ) 146 0.00119
410 F-1 17(B ) 146 0.00118
411 F+2 17(B ) 146 0.00410
412 F-2 17(B ) 146 0.00430
413 F+3 17(B ) 146 0.01475
414 F-3 17(B ) 146 0.00537
415 S 18(B ) 147 1.96458
416 S 18(B ) 148 0.65127
417 S 18(B ) 149 0.16010
418 S 18(B ) 150 0.22214
419 X 18(B ) 151 0.28727
420 Y 18(B ) 151 0.28765
421 Z 18(B ) 151 0.12522
422 X 18(B ) 152 0.29222
423 Y 18(B ) 152 0.29442
424 Z 18(B ) 152 0.24431
425 X 18(B ) 153 -0.05106
426 Y 18(B ) 153 -0.03981
427 Z 18(B ) 153 0.09122
428 D 0 18(B ) 154 0.00721
429 D+1 18(B ) 154 0.01168
430 D-1 18(B ) 154 0.01194
431 D+2 18(B ) 154 0.02829
432 D-2 18(B ) 154 0.02828
433 D 0 18(B ) 155 0.00318
434 D+1 18(B ) 155 0.03488
435 D-1 18(B ) 155 0.03606
436 D+2 18(B ) 155 0.05756
437 D-2 18(B ) 155 0.05542
438 F 0 18(B ) 156 0.00504
439 F+1 18(B ) 156 0.00118
440 F-1 18(B ) 156 0.00119
441 F+2 18(B ) 156 0.00426
442 F-2 18(B ) 156 0.00414
443 F+3 18(B ) 156 0.01474
444 F-3 18(B ) 156 0.00537
445 S 19(N ) 157 1.95637
446 S 19(N ) 158 0.86869
447 S 19(N ) 159 0.21513
448 S 19(N ) 160 0.39729
449 X 19(N ) 161 0.37295
450 Y 19(N ) 161 0.33648
451 Z 19(N ) 161 0.37201
452 X 19(N ) 162 0.63475
453 Y 19(N ) 162 0.55364
454 Z 19(N ) 162 0.64905
455 X 19(N ) 163 0.14209
456 Y 19(N ) 163 0.16314
457 Z 19(N ) 163 0.48987
458 D 0 19(N ) 164 0.00051
459 D+1 19(N ) 164 0.00016
460 D-1 19(N ) 164 0.00006
461 D+2 19(N ) 164 0.00182
462 D-2 19(N ) 164 0.00092
463 D 0 19(N ) 165 0.00205
464 D+1 19(N ) 165 0.00266
465 D-1 19(N ) 165 0.00168
466 D+2 19(N ) 165 0.01180
467 D-2 19(N ) 165 0.00407
468 F 0 19(N ) 166 0.00045
469 F+1 19(N ) 166 0.00031
470 F-1 19(N ) 166 0.00029
471 F+2 19(N ) 166 0.00008
472 F-2 19(N ) 166 0.00010
473 F+3 19(N ) 166 0.00052
474 F-3 19(N ) 166 0.00027
475 S 20(H ) 167 0.27436
476 S 20(H ) 168 0.44120
477 S 20(H ) 169 0.07889
478 X 20(H ) 170 0.00212
479 Y 20(H ) 170 0.01049
480 Z 20(H ) 170 0.00297
481 X 20(H ) 171 0.01680
482 Y 20(H ) 171 0.00976
483 Z 20(H ) 171 0.02542
484 D 0 20(H ) 172 0.00043
485 D+1 20(H ) 172 0.00001
486 D-1 20(H ) 172 0.00214
487 D+2 20(H ) 172 0.00131
488 D-2 20(H ) 172 0.00160
489 S 21(N ) 173 1.95637
490 S 21(N ) 174 0.86869
491 S 21(N ) 175 0.21513
492 S 21(N ) 176 0.39729
493 X 21(N ) 177 0.37281
494 Y 21(N ) 177 0.33664
495 Z 21(N ) 177 0.37201
496 X 21(N ) 178 0.63465
497 Y 21(N ) 178 0.55376
498 Z 21(N ) 178 0.64905
499 X 21(N ) 179 0.14280
500 Y 21(N ) 179 0.16240
501 Z 21(N ) 179 0.48986
502 D 0 21(N ) 180 0.00051
503 D+1 21(N ) 180 0.00016
504 D-1 21(N ) 180 0.00006
505 D+2 21(N ) 180 0.00183
506 D-2 21(N ) 180 0.00091
507 D 0 21(N ) 181 0.00205
508 D+1 21(N ) 181 0.00265
509 D-1 21(N ) 181 0.00169
510 D+2 21(N ) 181 0.01189
511 D-2 21(N ) 181 0.00397
512 F 0 21(N ) 182 0.00045
513 F+1 21(N ) 182 0.00031
514 F-1 21(N ) 182 0.00029
515 F+2 21(N ) 182 0.00008
516 F-2 21(N ) 182 0.00010
517 F+3 21(N ) 182 0.00052
518 F-3 21(N ) 182 0.00026
519 S 22(H ) 183 0.27438
520 S 22(H ) 184 0.44119
521 S 22(H ) 185 0.07888
522 X 22(H ) 186 0.00214
523 Y 22(H ) 186 0.01048
524 Z 22(H ) 186 0.00297
525 X 22(H ) 187 0.01683
526 Y 22(H ) 187 0.00973
527 Z 22(H ) 187 0.02543
528 D 0 22(H ) 188 0.00043
529 D+1 22(H ) 188 0.00001
530 D-1 22(H ) 188 0.00213
531 D+2 22(H ) 188 0.00131
532 D-2 22(H ) 188 0.00160
533 S 23(N ) 189 1.95575
534 S 23(N ) 190 0.87247
535 S 23(N ) 191 0.21446
536 S 23(N ) 192 0.34833
537 X 23(N ) 193 0.36351
538 Y 23(N ) 193 0.36555
539 Z 23(N ) 193 0.34400
540 X 23(N ) 194 0.63205
541 Y 23(N ) 194 0.63527
542 Z 23(N ) 194 0.62204
543 X 23(N ) 195 0.13484
544 Y 23(N ) 195 0.11370
545 Z 23(N ) 195 0.43641
546 D 0 23(N ) 196 0.00036
547 D+1 23(N ) 196 0.00015
548 D-1 23(N ) 196 0.00015
549 D+2 23(N ) 196 0.00115
550 D-2 23(N ) 196 0.00122
551 D 0 23(N ) 197 0.00163
552 D+1 23(N ) 197 0.00290
553 D-1 23(N ) 197 0.00338
554 D+2 23(N ) 197 0.01206
555 D-2 23(N ) 197 0.01233
556 F 0 23(N ) 198 0.00052
557 F+1 23(N ) 198 0.00029
558 F-1 23(N ) 198 0.00030
559 F+2 23(N ) 198 0.00008
560 F-2 23(N ) 198 0.00011
561 F+3 23(N ) 198 0.00073
562 F-3 23(N ) 198 0.00028
563 S 24(N ) 199 1.95637
564 S 24(N ) 200 0.86868
565 S 24(N ) 201 0.21513
566 S 24(N ) 202 0.39736
567 X 24(N ) 203 0.34403
568 Y 24(N ) 203 0.36542
569 Z 24(N ) 203 0.37201
570 X 24(N ) 204 0.57340
571 Y 24(N ) 204 0.61498
572 Z 24(N ) 204 0.64907
573 X 24(N ) 205 0.16795
574 Y 24(N ) 205 0.13718
575 Z 24(N ) 205 0.48973
576 D 0 24(N ) 206 0.00051
577 D+1 24(N ) 206 0.00009
578 D-1 24(N ) 206 0.00013
579 D+2 24(N ) 206 0.00106
580 D-2 24(N ) 206 0.00167
581 D 0 24(N ) 207 0.00205
582 D+1 24(N ) 207 0.00183
583 D-1 24(N ) 207 0.00251
584 D+2 24(N ) 207 0.00512
585 D-2 24(N ) 207 0.01075
586 F 0 24(N ) 208 0.00045
587 F+1 24(N ) 208 0.00030
588 F-1 24(N ) 208 0.00030
589 F+2 24(N ) 208 0.00009
590 F-2 24(N ) 208 0.00009
591 F+3 24(N ) 208 0.00052
592 F-3 24(N ) 208 0.00027
593 S 25(H ) 209 0.27437
594 S 25(H ) 210 0.44121
595 S 25(H ) 211 0.07891
596 X 25(H ) 212 0.00847
597 Y 25(H ) 212 0.00415
598 Z 25(H ) 212 0.00297
599 X 25(H ) 213 0.01197
600 Y 25(H ) 213 0.01458
601 Z 25(H ) 213 0.02544
602 D 0 25(H ) 214 0.00043
603 D+1 25(H ) 214 0.00160
604 D-1 25(H ) 214 0.00054
605 D+2 25(H ) 214 0.00157
606 D-2 25(H ) 214 0.00134
607 S 26(N ) 215 1.95637
608 S 26(N ) 216 0.86867
609 S 26(N ) 217 0.21513
610 S 26(N ) 218 0.39735
611 X 26(N ) 219 0.34822
612 Y 26(N ) 219 0.36125
613 Z 26(N ) 219 0.37201
614 X 26(N ) 220 0.57655
615 Y 26(N ) 220 0.61181
616 Z 26(N ) 220 0.64907
617 X 26(N ) 221 0.14670
618 Y 26(N ) 221 0.15831
619 Z 26(N ) 221 0.48974
620 D 0 26(N ) 222 0.00051
621 D+1 26(N ) 222 0.00008
622 D-1 26(N ) 222 0.00014
623 D+2 26(N ) 222 0.00117
624 D-2 26(N ) 222 0.00157
625 D 0 26(N ) 223 0.00205
626 D+1 26(N ) 223 0.00205
627 D-1 26(N ) 223 0.00230
628 D+2 26(N ) 223 0.00643
629 D-2 26(N ) 223 0.00944
630 F 0 26(N ) 224 0.00045
631 F+1 26(N ) 224 0.00029
632 F-1 26(N ) 224 0.00031
633 F+2 26(N ) 224 0.00010
634 F-2 26(N ) 224 0.00008
635 F+3 26(N ) 224 0.00052
636 F-3 26(N ) 224 0.00026
637 S 27(H ) 225 0.27438
638 S 27(H ) 226 0.44119
639 S 27(H ) 227 0.07892
640 X 27(H ) 228 0.00811
641 Y 27(H ) 228 0.00451
642 Z 27(H ) 228 0.00297
643 X 27(H ) 229 0.01122
644 Y 27(H ) 229 0.01533
645 Z 27(H ) 229 0.02544
646 D 0 27(H ) 230 0.00043
647 D+1 27(H ) 230 0.00155
648 D-1 27(H ) 230 0.00059
649 D+2 27(H ) 230 0.00150
650 D-2 27(H ) 230 0.00141
651 S 28(N ) 231 1.95575
652 S 28(N ) 232 0.87247
653 S 28(N ) 233 0.21447
654 S 28(N ) 234 0.34816
655 X 28(N ) 235 0.36645
656 Y 28(N ) 235 0.36261
657 Z 28(N ) 235 0.34399
658 X 28(N ) 236 0.63667
659 Y 28(N ) 236 0.63066
660 Z 28(N ) 236 0.62203
661 X 28(N ) 237 0.10438
662 Y 28(N ) 237 0.14392
663 Z 28(N ) 237 0.43629
664 D 0 28(N ) 238 0.00036
665 D+1 28(N ) 238 0.00015
666 D-1 28(N ) 238 0.00015
667 D+2 28(N ) 238 0.00126
668 D-2 28(N ) 238 0.00111
669 D 0 28(N ) 239 0.00162
670 D+1 28(N ) 239 0.00360
671 D-1 28(N ) 239 0.00268
672 D+2 28(N ) 239 0.01249
673 D-2 28(N ) 239 0.01190
674 F 0 28(N ) 240 0.00052
675 F+1 28(N ) 240 0.00030
676 F-1 28(N ) 240 0.00029
677 F+2 28(N ) 240 0.00013
678 F-2 28(N ) 240 0.00006
679 F+3 28(N ) 240 0.00073
680 F-3 28(N ) 240 0.00028
681 S 29(N ) 241 1.95637
682 S 29(N ) 242 0.86867
683 S 29(N ) 243 0.21513
684 S 29(N ) 244 0.39727
685 X 29(N ) 245 0.34718
686 Y 29(N ) 245 0.36229
687 Z 29(N ) 245 0.37201
688 X 29(N ) 246 0.57436
689 Y 29(N ) 246 0.61400
690 Z 29(N ) 246 0.64907
691 X 29(N ) 247 0.14760
692 Y 29(N ) 247 0.15739
693 Z 29(N ) 247 0.48973
694 D 0 29(N ) 248 0.00051
695 D+1 29(N ) 248 0.00008
696 D-1 29(N ) 248 0.00014
697 D+2 29(N ) 248 0.00122
698 D-2 29(N ) 248 0.00151
699 D 0 29(N ) 249 0.00205
700 D+1 29(N ) 249 0.00202
701 D-1 29(N ) 249 0.00233
702 D+2 29(N ) 249 0.00688
703 D-2 29(N ) 249 0.00899
704 F 0 29(N ) 250 0.00045
705 F+1 29(N ) 250 0.00029
706 F-1 29(N ) 250 0.00031
707 F+2 29(N ) 250 0.00010
708 F-2 29(N ) 250 0.00008
709 F+3 29(N ) 250 0.00052
710 F-3 29(N ) 250 0.00027
711 S 30(H ) 251 0.27437
712 S 30(H ) 252 0.44119
713 S 30(H ) 253 0.07892
714 X 30(H ) 254 0.00834
715 Y 30(H ) 254 0.00428
716 Z 30(H ) 254 0.00297
717 X 30(H ) 255 0.01105
718 Y 30(H ) 255 0.01550
719 Z 30(H ) 255 0.02544
720 D 0 30(H ) 256 0.00043
721 D+1 30(H ) 256 0.00161
722 D-1 30(H ) 256 0.00054
723 D+2 30(H ) 256 0.00149
724 D-2 30(H ) 256 0.00143
725 S 31(N ) 257 1.95637
726 S 31(N ) 258 0.86868
727 S 31(N ) 259 0.21513
728 S 31(N ) 260 0.39724
729 X 31(N ) 261 0.34315
730 Y 31(N ) 261 0.36632
731 Z 31(N ) 261 0.37201
732 X 31(N ) 262 0.57133
733 Y 31(N ) 262 0.61705
734 Z 31(N ) 262 0.64908
735 X 31(N ) 263 0.16809
736 Y 31(N ) 263 0.13693
737 Z 31(N ) 263 0.48971
738 D 0 31(N ) 264 0.00051
739 D+1 31(N ) 264 0.00008
740 D-1 31(N ) 264 0.00014
741 D+2 31(N ) 264 0.00111
742 D-2 31(N ) 264 0.00163
743 D 0 31(N ) 265 0.00205
744 D+1 31(N ) 265 0.00181
745 D-1 31(N ) 265 0.00253
746 D+2 31(N ) 265 0.00548
747 D-2 31(N ) 265 0.01039
748 F 0 31(N ) 266 0.00045
749 F+1 31(N ) 266 0.00030
750 F-1 31(N ) 266 0.00030
751 F+2 31(N ) 266 0.00009
752 F-2 31(N ) 266 0.00009
753 F+3 31(N ) 266 0.00052
754 F-3 31(N ) 266 0.00026
755 S 32(H ) 267 0.27438
756 S 32(H ) 268 0.44122
757 S 32(H ) 269 0.07891
758 X 32(H ) 270 0.00868
759 Y 32(H ) 270 0.00394
760 Z 32(H ) 270 0.00297
761 X 32(H ) 271 0.01178
762 Y 32(H ) 271 0.01478
763 Z 32(H ) 271 0.02545
764 D 0 32(H ) 272 0.00043
765 D+1 32(H ) 272 0.00166
766 D-1 32(H ) 272 0.00049
767 D+2 32(H ) 272 0.00156
768 D-2 32(H ) 272 0.00136
769 S 33(N ) 273 1.95575
770 S 33(N ) 274 0.87248
771 S 33(N ) 275 0.21446
772 S 33(N ) 276 0.34827
773 X 33(N ) 277 0.36361
774 Y 33(N ) 277 0.36546
775 Z 33(N ) 277 0.34400
776 X 33(N ) 278 0.63222
777 Y 33(N ) 278 0.63512
778 Z 33(N ) 278 0.62204
779 X 33(N ) 279 0.13376
780 Y 33(N ) 279 0.11475
781 Z 33(N ) 279 0.43642
782 D 0 33(N ) 280 0.00036
783 D+1 33(N ) 280 0.00015
784 D-1 33(N ) 280 0.00015
785 D+2 33(N ) 280 0.00114
786 D-2 33(N ) 280 0.00123
787 D 0 33(N ) 281 0.00163
788 D+1 33(N ) 281 0.00292
789 D-1 33(N ) 281 0.00336
790 D+2 33(N ) 281 0.01202
791 D-2 33(N ) 281 0.01236
792 F 0 33(N ) 282 0.00052
793 F+1 33(N ) 282 0.00029
794 F-1 33(N ) 282 0.00030
795 F+2 33(N ) 282 0.00007
796 F-2 33(N ) 282 0.00011
797 F+3 33(N ) 282 0.00073
798 F-3 33(N ) 282 0.00028
799 S 34(N ) 283 1.95576
800 S 34(N ) 284 0.86965
801 S 34(N ) 285 0.21327
802 S 34(N ) 286 0.37854
803 X 34(N ) 287 0.36341
804 Y 34(N ) 287 0.36303
805 Z 34(N ) 287 0.35088
806 X 34(N ) 288 0.63313
807 Y 34(N ) 288 0.63349
808 Z 34(N ) 288 0.63195
809 X 34(N ) 289 0.08555
810 Y 34(N ) 289 0.08270
811 Z 34(N ) 289 0.43535
812 D 0 34(N ) 290 0.00037
813 D+1 34(N ) 290 0.00018
814 D-1 34(N ) 290 0.00018
815 D+2 34(N ) 290 0.00111
816 D-2 34(N ) 290 0.00107
817 D 0 34(N ) 291 0.00208
818 D+1 34(N ) 291 0.00341
819 D-1 34(N ) 291 0.00400
820 D+2 34(N ) 291 0.01165
821 D-2 34(N ) 291 0.01272
822 F 0 34(N ) 292 0.00053
823 F+1 34(N ) 292 0.00031
824 F-1 34(N ) 292 0.00031
825 F+2 34(N ) 292 0.00012
826 F-2 34(N ) 292 0.00012
827 F+3 34(N ) 292 0.00068
828 F-3 34(N ) 292 0.00028
829 S 35(N ) 293 1.95576
830 S 35(N ) 294 0.86964
831 S 35(N ) 295 0.21327
832 S 35(N ) 296 0.37857
833 X 35(N ) 297 0.36311
834 Y 35(N ) 297 0.36333
835 Z 35(N ) 297 0.35088
836 X 35(N ) 298 0.63336
837 Y 35(N ) 298 0.63326
838 Z 35(N ) 298 0.63195
839 X 35(N ) 299 0.08360
840 Y 35(N ) 299 0.08466
841 Z 35(N ) 299 0.43537
842 D 0 35(N ) 300 0.00037
843 D+1 35(N ) 300 0.00018
844 D-1 35(N ) 300 0.00018
845 D+2 35(N ) 300 0.00108
846 D-2 35(N ) 300 0.00110
847 D 0 35(N ) 301 0.00208
848 D+1 35(N ) 301 0.00385
849 D-1 35(N ) 301 0.00358
850 D+2 35(N ) 301 0.01248
851 D-2 35(N ) 301 0.01190
852 F 0 35(N ) 302 0.00053
853 F+1 35(N ) 302 0.00031
854 F-1 35(N ) 302 0.00031
855 F+2 35(N ) 302 0.00012
856 F-2 35(N ) 302 0.00012
857 F+3 35(N ) 302 0.00068
858 F-3 35(N ) 302 0.00028
859 S 36(N ) 303 1.95576
860 S 36(N ) 304 0.86964
861 S 36(N ) 305 0.21327
862 S 36(N ) 306 0.37856
863 X 36(N ) 307 0.36310
864 Y 36(N ) 307 0.36334
865 Z 36(N ) 307 0.35088
866 X 36(N ) 308 0.63336
867 Y 36(N ) 308 0.63326
868 Z 36(N ) 308 0.63194
869 X 36(N ) 309 0.08351
870 Y 36(N ) 309 0.08477
871 Z 36(N ) 309 0.43535
872 D 0 36(N ) 310 0.00037
873 D+1 36(N ) 310 0.00018
874 D-1 36(N ) 310 0.00018
875 D+2 36(N ) 310 0.00108
876 D-2 36(N ) 310 0.00110
877 D 0 36(N ) 311 0.00208
878 D+1 36(N ) 311 0.00386
879 D-1 36(N ) 311 0.00356
880 D+2 36(N ) 311 0.01242
881 D-2 36(N ) 311 0.01196
882 F 0 36(N ) 312 0.00053
883 F+1 36(N ) 312 0.00031
884 F-1 36(N ) 312 0.00031
885 F+2 36(N ) 312 0.00012
886 F-2 36(N ) 312 0.00012
887 F+3 36(N ) 312 0.00068
888 F-3 36(N ) 312 0.00028
Population of shells of basis functions:
Shell 1 Type: S in atom 1(B ) : 1.96405
Shell 2 Type: S in atom 1(B ) : 0.65071
Shell 3 Type: S in atom 1(B ) : 0.15821
Shell 4 Type: S in atom 1(B ) : 0.20649
Shell 5 Type: P in atom 1(B ) : 0.70869
Shell 6 Type: P in atom 1(B ) : 0.81983
Shell 7 Type: P in atom 1(B ) : 0.07825
Shell 8 Type: D in atom 1(B ) : 0.08838
Shell 9 Type: D in atom 1(B ) : 0.16535
Shell 10 Type: F in atom 1(B ) : 0.03269
Shell 11 Type: S in atom 2(B ) : 1.96386
Shell 12 Type: S in atom 2(B ) : 0.68869
Shell 13 Type: S in atom 2(B ) : 0.16029
Shell 14 Type: S in atom 2(B ) : 0.23274
Shell 15 Type: P in atom 2(B ) : 0.69228
Shell 16 Type: P in atom 2(B ) : 0.92365
Shell 17 Type: P in atom 2(B ) : 0.15897
Shell 18 Type: D in atom 2(B ) : 0.06792