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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: 19:50:01 )
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: 94.0000 47.0000 47.0000
Net charge: 0.00000 Expected multiplicity: 1
Atoms: 24, Basis functions: 560, GTFs: 898
Total energy: -564.123900137276 Hartree, Virial ratio: 2.00699811
This is a restricted single-determinant wavefunction
Orbitals from 1 to 47 are occupied
Title line of this file: pvtz_anthraceneBN
Loaded pvtz_anthraceneBN.fchk successfully!
Formula: H10 B7 N7
Molecule weight: 183.80353 Da
Point group: C1
"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 1.96371
2 S 1(B ) 2 0.68842
3 S 1(B ) 3 0.15998
4 S 1(B ) 4 0.21803
5 X 1(B ) 5 0.28575
6 Y 1(B ) 5 0.30176
7 Z 1(B ) 5 0.10297
8 X 1(B ) 6 0.29951
9 Y 1(B ) 6 0.43307
10 Z 1(B ) 6 0.19195
11 X 1(B ) 7 0.01374
12 Y 1(B ) 7 0.06003
13 Z 1(B ) 7 0.09310
14 D 0 1(B ) 8 0.00642
15 D+1 1(B ) 8 0.01244
16 D-1 1(B ) 8 0.00354
17 D+2 1(B ) 8 0.02296
18 D-2 1(B ) 8 0.02188
19 D 0 1(B ) 9 0.00287
20 D+1 1(B ) 9 0.03222
21 D-1 1(B ) 9 0.00842
22 D+2 1(B ) 9 0.05194
23 D-2 1(B ) 9 0.02204
24 F 0 1(B ) 10 0.00335
25 F+1 1(B ) 10 0.00097
26 F-1 1(B ) 10 0.00125
27 F+2 1(B ) 10 0.00102
28 F-2 1(B ) 10 0.00429
29 F+3 1(B ) 10 0.00671
30 F-3 1(B ) 10 0.00497
31 S 2(H ) 11 0.27505
32 S 2(H ) 12 0.47460
33 S 2(H ) 13 0.24461
34 X 2(H ) 14 0.00034
35 Y 2(H ) 14 0.00330
36 Z 2(H ) 14 0.00023
37 X 2(H ) 15 0.00332
38 Y 2(H ) 15 -0.00270
39 Z 2(H ) 15 0.00203
40 D 0 2(H ) 16 -0.00001
41 D+1 2(H ) 16 0.00002
42 D-1 2(H ) 16 0.00019
43 D+2 2(H ) 16 -0.00012
44 D-2 2(H ) 16 0.00052
45 S 3(B ) 17 1.96397
46 S 3(B ) 18 0.69250
47 S 3(B ) 19 0.16224
48 S 3(B ) 20 0.21943
49 X 3(B ) 21 0.28467
50 Y 3(B ) 21 0.30198
51 Z 3(B ) 21 0.09631
52 X 3(B ) 22 0.29975
53 Y 3(B ) 22 0.44033
54 Z 3(B ) 22 0.18774
55 X 3(B ) 23 -0.02312
56 Y 3(B ) 23 0.05468
57 Z 3(B ) 23 0.08540
58 D 0 3(B ) 24 0.00627
59 D+1 3(B ) 24 0.01217
60 D-1 3(B ) 24 0.00315
61 D+2 3(B ) 24 0.02433
62 D-2 3(B ) 24 0.02180
63 D 0 3(B ) 25 0.00366
64 D+1 3(B ) 25 0.03455
65 D-1 3(B ) 25 0.00977
66 D+2 3(B ) 25 0.06016
67 D-2 3(B ) 25 0.01937
68 F 0 3(B ) 26 0.00331
69 F+1 3(B ) 26 0.00098
70 F-1 3(B ) 26 0.00124
71 F+2 3(B ) 26 0.00121
72 F-2 3(B ) 26 0.00425
73 F+3 3(B ) 26 0.00769
74 F-3 3(B ) 26 0.00505
75 S 4(H ) 27 0.27576
76 S 4(H ) 28 0.47370
77 S 4(H ) 29 0.23891
78 X 4(H ) 30 0.00034
79 Y 4(H ) 30 0.00336
80 Z 4(H ) 30 0.00021
81 X 4(H ) 31 0.00406
82 Y 4(H ) 31 -0.00195
83 Z 4(H ) 31 0.00228
84 D 0 4(H ) 32 -0.00000
85 D+1 4(H ) 32 0.00002
86 D-1 4(H ) 32 0.00018
87 D+2 4(H ) 32 -0.00008
88 D-2 4(H ) 32 0.00055
89 S 5(B ) 33 1.96371
90 S 5(B ) 34 0.68841
91 S 5(B ) 35 0.15998
92 S 5(B ) 36 0.21803
93 X 5(B ) 37 0.28576
94 Y 5(B ) 37 0.30176
95 Z 5(B ) 37 0.10297
96 X 5(B ) 38 0.29951
97 Y 5(B ) 38 0.43307
98 Z 5(B ) 38 0.19195
99 X 5(B ) 39 0.01374
100 Y 5(B ) 39 0.06004
101 Z 5(B ) 39 0.09310
102 D 0 5(B ) 40 0.00642
103 D+1 5(B ) 40 0.01244
104 D-1 5(B ) 40 0.00354
105 D+2 5(B ) 40 0.02296
106 D-2 5(B ) 40 0.02188
107 D 0 5(B ) 41 0.00287
108 D+1 5(B ) 41 0.03222
109 D-1 5(B ) 41 0.00842
110 D+2 5(B ) 41 0.05194
111 D-2 5(B ) 41 0.02204
112 F 0 5(B ) 42 0.00335
113 F+1 5(B ) 42 0.00097
114 F-1 5(B ) 42 0.00125
115 F+2 5(B ) 42 0.00102
116 F-2 5(B ) 42 0.00429
117 F+3 5(B ) 42 0.00671
118 F-3 5(B ) 42 0.00497
119 S 6(H ) 43 0.27505
120 S 6(H ) 44 0.47461
121 S 6(H ) 45 0.24461
122 X 6(H ) 46 0.00034
123 Y 6(H ) 46 0.00330
124 Z 6(H ) 46 0.00023
125 X 6(H ) 47 0.00332
126 Y 6(H ) 47 -0.00270
127 Z 6(H ) 47 0.00203
128 D 0 6(H ) 48 -0.00001
129 D+1 6(H ) 48 0.00002
130 D-1 6(H ) 48 0.00019
131 D+2 6(H ) 48 -0.00012
132 D-2 6(H ) 48 0.00052
133 S 7(B ) 49 1.96352
134 S 7(B ) 50 0.68450
135 S 7(B ) 51 0.15779
136 S 7(B ) 52 0.21416
137 X 7(B ) 53 0.29822
138 Y 7(B ) 53 0.29091
139 Z 7(B ) 53 0.10914
140 X 7(B ) 54 0.39359
141 Y 7(B ) 54 0.32608
142 Z 7(B ) 54 0.19857
143 X 7(B ) 55 0.04629
144 Y 7(B ) 55 0.02382
145 Z 7(B ) 55 0.09928
146 D 0 7(B ) 56 0.00663
147 D+1 7(B ) 56 0.00631
148 D-1 7(B ) 56 0.01071
149 D+2 7(B ) 56 0.02167
150 D-2 7(B ) 56 0.02188
151 D 0 7(B ) 57 0.00284
152 D+1 7(B ) 57 0.01367
153 D-1 7(B ) 57 0.02627
154 D+2 7(B ) 57 0.02705
155 D-2 7(B ) 57 0.04038
156 F 0 7(B ) 58 0.00348
157 F+1 7(B ) 58 0.00116
158 F-1 7(B ) 58 0.00101
159 F+2 7(B ) 58 0.00347
160 F-2 7(B ) 58 0.00184
161 F+3 7(B ) 58 0.00592
162 F-3 7(B ) 58 0.00489
163 S 8(H ) 59 0.27452
164 S 8(H ) 60 0.47521
165 S 8(H ) 61 0.26295
166 X 8(H ) 62 0.00250
167 Y 8(H ) 62 0.00104
168 Z 8(H ) 62 0.00024
169 X 8(H ) 63 -0.00222
170 Y 8(H ) 63 0.00095
171 Z 8(H ) 63 0.00185
172 D 0 8(H ) 64 -0.00001
173 D+1 8(H ) 64 0.00015
174 D-1 8(H ) 64 0.00006
175 D+2 8(H ) 64 0.00033
176 D-2 8(H ) 64 0.00001
177 S 9(B ) 65 1.96376
178 S 9(B ) 66 0.64796
179 S 9(B ) 67 0.15673
180 S 9(B ) 68 0.19283
181 X 9(B ) 69 0.29132
182 Y 9(B ) 69 0.28628
183 Z 9(B ) 69 0.13000
184 X 9(B ) 70 0.28760
185 Y 9(B ) 70 0.29962
186 Z 9(B ) 70 0.24032
187 X 9(B ) 71 -0.03074
188 Y 9(B ) 71 0.00690
189 Z 9(B ) 71 0.10473
190 D 0 9(B ) 72 0.00761
191 D+1 9(B ) 72 0.01467
192 D-1 9(B ) 72 0.01109
193 D+2 9(B ) 72 0.02695
194 D-2 9(B ) 72 0.02730
195 D 0 9(B ) 73 0.00242
196 D+1 9(B ) 73 0.02619
197 D-1 9(B ) 73 0.03369
198 D+2 9(B ) 73 0.06894
199 D-2 9(B ) 73 0.03872
200 F 0 9(B ) 74 0.00513
201 F+1 9(B ) 74 0.00114
202 F-1 9(B ) 74 0.00117
203 F+2 9(B ) 74 0.00407
204 F-2 9(B ) 74 0.00355
205 F+3 9(B ) 74 0.01200
206 F-3 9(B ) 74 0.00560
207 S 10(B ) 75 1.96376
208 S 10(B ) 76 0.64797
209 S 10(B ) 77 0.15673
210 S 10(B ) 78 0.19280
211 X 10(B ) 79 0.29139
212 Y 10(B ) 79 0.28629
213 Z 10(B ) 79 0.13002
214 X 10(B ) 80 0.28755
215 Y 10(B ) 80 0.29959
216 Z 10(B ) 80 0.24034
217 X 10(B ) 81 -0.03078
218 Y 10(B ) 81 0.00689
219 Z 10(B ) 81 0.10473
220 D 0 10(B ) 82 0.00761
221 D+1 10(B ) 82 0.01468
222 D-1 10(B ) 82 0.01109
223 D+2 10(B ) 82 0.02696
224 D-2 10(B ) 82 0.02731
225 D 0 10(B ) 83 0.00241
226 D+1 10(B ) 83 0.02619
227 D-1 10(B ) 83 0.03369
228 D+2 10(B ) 83 0.06896
229 D-2 10(B ) 83 0.03871
230 F 0 10(B ) 84 0.00514
231 F+1 10(B ) 84 0.00114
232 F-1 10(B ) 84 0.00117
233 F+2 10(B ) 84 0.00407
234 F-2 10(B ) 84 0.00355
235 F+3 10(B ) 84 0.01200
236 F-3 10(B ) 84 0.00560
237 S 11(B ) 85 1.96352
238 S 11(B ) 86 0.68450
239 S 11(B ) 87 0.15779
240 S 11(B ) 88 0.21416
241 X 11(B ) 89 0.29820
242 Y 11(B ) 89 0.29092
243 Z 11(B ) 89 0.10914
244 X 11(B ) 90 0.39359
245 Y 11(B ) 90 0.32606
246 Z 11(B ) 90 0.19857
247 X 11(B ) 91 0.04628
248 Y 11(B ) 91 0.02381
249 Z 11(B ) 91 0.09928
250 D 0 11(B ) 92 0.00663
251 D+1 11(B ) 92 0.00630
252 D-1 11(B ) 92 0.01072
253 D+2 11(B ) 92 0.02167
254 D-2 11(B ) 92 0.02189
255 D 0 11(B ) 93 0.00284
256 D+1 11(B ) 93 0.01366
257 D-1 11(B ) 93 0.02627
258 D+2 11(B ) 93 0.02705
259 D-2 11(B ) 93 0.04038
260 F 0 11(B ) 94 0.00348
261 F+1 11(B ) 94 0.00116
262 F-1 11(B ) 94 0.00101
263 F+2 11(B ) 94 0.00347
264 F-2 11(B ) 94 0.00184
265 F+3 11(B ) 94 0.00592
266 F-3 11(B ) 94 0.00489
267 S 12(H ) 95 0.27452
268 S 12(H ) 96 0.47522
269 S 12(H ) 97 0.26295
270 X 12(H ) 98 0.00250
271 Y 12(H ) 98 0.00104
272 Z 12(H ) 98 0.00024
273 X 12(H ) 99 -0.00222
274 Y 12(H ) 99 0.00095
275 Z 12(H ) 99 0.00185
276 D 0 12(H ) 100 -0.00001
277 D+1 12(H ) 100 0.00015
278 D-1 12(H ) 100 0.00006
279 D+2 12(H ) 100 0.00033
280 D-2 12(H ) 100 0.00001
281 S 13(N ) 101 1.95634
282 S 13(N ) 102 0.87041
283 S 13(N ) 103 0.21601
284 S 13(N ) 104 0.35446
285 X 13(N ) 105 0.34877
286 Y 13(N ) 105 0.36475
287 Z 13(N ) 105 0.36582
288 X 13(N ) 106 0.57850
289 Y 13(N ) 106 0.61570
290 Z 13(N ) 106 0.64028
291 X 13(N ) 107 0.17041
292 Y 13(N ) 107 0.15266
293 Z 13(N ) 107 0.48638
294 D 0 13(N ) 108 0.00051
295 D+1 13(N ) 108 0.00008
296 D-1 13(N ) 108 0.00012
297 D+2 13(N ) 108 0.00119
298 D-2 13(N ) 108 0.00165
299 D 0 13(N ) 109 0.00173
300 D+1 13(N ) 109 0.00177
301 D-1 13(N ) 109 0.00242
302 D+2 13(N ) 109 0.00628
303 D-2 13(N ) 109 0.01086
304 F 0 13(N ) 110 0.00045
305 F+1 13(N ) 110 0.00028
306 F-1 13(N ) 110 0.00030
307 F+2 13(N ) 110 0.00009
308 F-2 13(N ) 110 0.00008
309 F+3 13(N ) 110 0.00056
310 F-3 13(N ) 110 0.00026
311 S 14(H ) 111 0.27472
312 S 14(H ) 112 0.43282
313 S 14(H ) 113 0.06797
314 X 14(H ) 114 0.00837
315 Y 14(H ) 114 0.00430
316 Z 14(H ) 114 0.00293
317 X 14(H ) 115 0.01150
318 Y 14(H ) 115 0.01514
319 Z 14(H ) 115 0.02435
320 D 0 14(H ) 116 0.00040
321 D+1 14(H ) 116 0.00153
322 D-1 14(H ) 116 0.00054
323 D+2 14(H ) 116 0.00149
324 D-2 14(H ) 116 0.00141
325 S 15(N ) 117 1.95573
326 S 15(N ) 118 0.87367
327 S 15(N ) 119 0.21498
328 S 15(N ) 120 0.31608
329 X 15(N ) 121 0.36731
330 Y 15(N ) 121 0.36266
331 Z 15(N ) 121 0.34214
332 X 15(N ) 122 0.63762
333 Y 15(N ) 122 0.63019
334 Z 15(N ) 122 0.61944
335 X 15(N ) 123 0.10891
336 Y 15(N ) 123 0.12303
337 Z 15(N ) 123 0.43672
338 D 0 15(N ) 124 0.00037
339 D+1 15(N ) 124 0.00013
340 D-1 15(N ) 124 0.00015
341 D+2 15(N ) 124 0.00129
342 D-2 15(N ) 124 0.00108
343 D 0 15(N ) 125 0.00146
344 D+1 15(N ) 125 0.00305
345 D-1 15(N ) 125 0.00326
346 D+2 15(N ) 125 0.01177
347 D-2 15(N ) 125 0.01258
348 F 0 15(N ) 126 0.00052
349 F+1 15(N ) 126 0.00030
350 F-1 15(N ) 126 0.00029
351 F+2 15(N ) 126 0.00013
352 F-2 15(N ) 126 0.00006
353 F+3 15(N ) 126 0.00074
354 F-3 15(N ) 126 0.00027
355 S 16(N ) 127 1.95573
356 S 16(N ) 128 0.87366
357 S 16(N ) 129 0.21498
358 S 16(N ) 130 0.31601
359 X 16(N ) 131 0.36731
360 Y 16(N ) 131 0.36266
361 Z 16(N ) 131 0.34214
362 X 16(N ) 132 0.63762
363 Y 16(N ) 132 0.63019
364 Z 16(N ) 132 0.61945
365 X 16(N ) 133 0.10886
366 Y 16(N ) 133 0.12304
367 Z 16(N ) 133 0.43670
368 D 0 16(N ) 134 0.00037
369 D+1 16(N ) 134 0.00013
370 D-1 16(N ) 134 0.00015
371 D+2 16(N ) 134 0.00130
372 D-2 16(N ) 134 0.00108
373 D 0 16(N ) 135 0.00146
374 D+1 16(N ) 135 0.00305
375 D-1 16(N ) 135 0.00326
376 D+2 16(N ) 135 0.01177
377 D-2 16(N ) 135 0.01257
378 F 0 16(N ) 136 0.00052
379 F+1 16(N ) 136 0.00030
380 F-1 16(N ) 136 0.00029
381 F+2 16(N ) 136 0.00013
382 F-2 16(N ) 136 0.00006
383 F+3 16(N ) 136 0.00074
384 F-3 16(N ) 136 0.00027
385 S 17(N ) 137 1.95634
386 S 17(N ) 138 0.87041
387 S 17(N ) 139 0.21601
388 S 17(N ) 140 0.35446
389 X 17(N ) 141 0.34877
390 Y 17(N ) 141 0.36475
391 Z 17(N ) 141 0.36582
392 X 17(N ) 142 0.57848
393 Y 17(N ) 142 0.61571
394 Z 17(N ) 142 0.64028
395 X 17(N ) 143 0.17041
396 Y 17(N ) 143 0.15267
397 Z 17(N ) 143 0.48638
398 D 0 17(N ) 144 0.00051
399 D+1 17(N ) 144 0.00008
400 D-1 17(N ) 144 0.00012
401 D+2 17(N ) 144 0.00119
402 D-2 17(N ) 144 0.00165
403 D 0 17(N ) 145 0.00173
404 D+1 17(N ) 145 0.00177
405 D-1 17(N ) 145 0.00242
406 D+2 17(N ) 145 0.00628
407 D-2 17(N ) 145 0.01086
408 F 0 17(N ) 146 0.00045
409 F+1 17(N ) 146 0.00028
410 F-1 17(N ) 146 0.00030
411 F+2 17(N ) 146 0.00009
412 F-2 17(N ) 146 0.00008
413 F+3 17(N ) 146 0.00056
414 F-3 17(N ) 146 0.00026
415 S 18(H ) 147 0.27472
416 S 18(H ) 148 0.43282
417 S 18(H ) 149 0.06796
418 X 18(H ) 150 0.00837
419 Y 18(H ) 150 0.00430
420 Z 18(H ) 150 0.00293
421 X 18(H ) 151 0.01150
422 Y 18(H ) 151 0.01514
423 Z 18(H ) 151 0.02435
424 D 0 18(H ) 152 0.00040
425 D+1 18(H ) 152 0.00153
426 D-1 18(H ) 152 0.00054
427 D+2 18(H ) 152 0.00149
428 D-2 18(H ) 152 0.00141
429 S 19(N ) 153 1.95635
430 S 19(N ) 154 0.86829
431 S 19(N ) 155 0.21512
432 S 19(N ) 156 0.38007
433 X 19(N ) 157 0.37150
434 Y 19(N ) 157 0.33604
435 Z 19(N ) 157 0.37344
436 X 19(N ) 158 0.63469
437 Y 19(N ) 158 0.55340
438 Z 19(N ) 158 0.65024
439 X 19(N ) 159 0.15100
440 Y 19(N ) 159 0.16447
441 Z 19(N ) 159 0.49322
442 D 0 19(N ) 160 0.00051
443 D+1 19(N ) 160 0.00017
444 D-1 19(N ) 160 0.00006
445 D+2 19(N ) 160 0.00181
446 D-2 19(N ) 160 0.00090
447 D 0 19(N ) 161 0.00198
448 D+1 19(N ) 161 0.00301
449 D-1 19(N ) 161 0.00174
450 D+2 19(N ) 161 0.01159
451 D-2 19(N ) 161 0.00394
452 F 0 19(N ) 162 0.00045
453 F+1 19(N ) 162 0.00032
454 F-1 19(N ) 162 0.00029
455 F+2 19(N ) 162 0.00008
456 F-2 19(N ) 162 0.00011
457 F+3 19(N ) 162 0.00053
458 F-3 19(N ) 162 0.00026
459 S 20(H ) 163 0.27456
460 S 20(H ) 164 0.44073
461 S 20(H ) 165 0.08021
462 X 20(H ) 166 0.00213
463 Y 20(H ) 166 0.01044
464 Z 20(H ) 166 0.00298
465 X 20(H ) 167 0.01690
466 Y 20(H ) 167 0.00970
467 Z 20(H ) 167 0.02560
468 D 0 20(H ) 168 0.00043
469 D+1 20(H ) 168 0.00001
470 D-1 20(H ) 168 0.00213
471 D+2 20(H ) 168 0.00130
472 D-2 20(H ) 168 0.00161
473 S 21(N ) 169 1.95636
474 S 21(N ) 170 0.86590
475 S 21(N ) 171 0.21417
476 S 21(N ) 172 0.39852
477 X 21(N ) 173 0.36955
478 Y 21(N ) 173 0.33279
479 Z 21(N ) 173 0.38111
480 X 21(N ) 174 0.63463
481 Y 21(N ) 174 0.54731
482 Z 21(N ) 174 0.66089
483 X 21(N ) 175 0.13319
484 Y 21(N ) 175 0.15264
485 Z 21(N ) 175 0.49993
486 D 0 21(N ) 176 0.00052
487 D+1 21(N ) 176 0.00021
488 D-1 21(N ) 176 0.00005
489 D+2 21(N ) 176 0.00174
490 D-2 21(N ) 176 0.00086
491 D 0 21(N ) 177 0.00223
492 D+1 21(N ) 177 0.00340
493 D-1 21(N ) 177 0.00156
494 D+2 21(N ) 177 0.01020
495 D-2 21(N ) 177 0.00384
496 F 0 21(N ) 178 0.00046
497 F+1 21(N ) 178 0.00033
498 F-1 21(N ) 178 0.00030
499 F+2 21(N ) 178 0.00009
500 F-2 21(N ) 178 0.00010
501 F+3 21(N ) 178 0.00049
502 F-3 21(N ) 178 0.00026
503 S 22(H ) 179 0.27420
504 S 22(H ) 180 0.44765
505 S 22(H ) 181 0.09258
506 X 22(H ) 182 0.00212
507 Y 22(H ) 182 0.01036
508 Z 22(H ) 182 0.00305
509 X 22(H ) 183 0.01730
510 Y 22(H ) 183 0.00959
511 Z 22(H ) 183 0.02653
512 D 0 22(H ) 184 0.00045
513 D+1 22(H ) 184 0.00001
514 D-1 22(H ) 184 0.00221
515 D+2 22(H ) 184 0.00126
516 D-2 22(H ) 184 0.00164
517 S 23(N ) 185 1.95635
518 S 23(N ) 186 0.86828
519 S 23(N ) 187 0.21512
520 S 23(N ) 188 0.38007
521 X 23(N ) 189 0.37151
522 Y 23(N ) 189 0.33604
523 Z 23(N ) 189 0.37344
524 X 23(N ) 190 0.63469
525 Y 23(N ) 190 0.55340
526 Z 23(N ) 190 0.65025
527 X 23(N ) 191 0.15100
528 Y 23(N ) 191 0.16445
529 Z 23(N ) 191 0.49322
530 D 0 23(N ) 192 0.00051
531 D+1 23(N ) 192 0.00017
532 D-1 23(N ) 192 0.00006
533 D+2 23(N ) 192 0.00181
534 D-2 23(N ) 192 0.00090
535 D 0 23(N ) 193 0.00198
536 D+1 23(N ) 193 0.00301
537 D-1 23(N ) 193 0.00174
538 D+2 23(N ) 193 0.01159
539 D-2 23(N ) 193 0.00393
540 F 0 23(N ) 194 0.00045
541 F+1 23(N ) 194 0.00032
542 F-1 23(N ) 194 0.00029
543 F+2 23(N ) 194 0.00008
544 F-2 23(N ) 194 0.00011
545 F+3 23(N ) 194 0.00053
546 F-3 23(N ) 194 0.00026
547 S 24(H ) 195 0.27456
548 S 24(H ) 196 0.44073
549 S 24(H ) 197 0.08021
550 X 24(H ) 198 0.00213
551 Y 24(H ) 198 0.01044
552 Z 24(H ) 198 0.00298
553 X 24(H ) 199 0.01690
554 Y 24(H ) 199 0.00970
555 Z 24(H ) 199 0.02560
556 D 0 24(H ) 200 0.00043
557 D+1 24(H ) 200 0.00001
558 D-1 24(H ) 200 0.00213
559 D+2 24(H ) 200 0.00130
560 D-2 24(H ) 200 0.00161
Population of shells of basis functions:
Shell 1 Type: S in atom 1(B ) : 1.96371
Shell 2 Type: S in atom 1(B ) : 0.68842
Shell 3 Type: S in atom 1(B ) : 0.15998
Shell 4 Type: S in atom 1(B ) : 0.21803
Shell 5 Type: P in atom 1(B ) : 0.69049
Shell 6 Type: P in atom 1(B ) : 0.92453
Shell 7 Type: P in atom 1(B ) : 0.16688
Shell 8 Type: D in atom 1(B ) : 0.06725
Shell 9 Type: D in atom 1(B ) : 0.11750
Shell 10 Type: F in atom 1(B ) : 0.02255
Shell 11 Type: S in atom 2(H ) : 0.27505
Shell 12 Type: S in atom 2(H ) : 0.47460
Shell 13 Type: S in atom 2(H ) : 0.24461
Shell 14 Type: P in atom 2(H ) : 0.00387
Shell 15 Type: P in atom 2(H ) : 0.00264
Shell 16 Type: D in atom 2(H ) : 0.00061
Shell 17 Type: S in atom 3(B ) : 1.96397
Shell 18 Type: S in atom 3(B ) : 0.69250
Shell 19 Type: S in atom 3(B ) : 0.16224
Shell 20 Type: S in atom 3(B ) : 0.21943
Shell 21 Type: P in atom 3(B ) : 0.68296
Shell 22 Type: P in atom 3(B ) : 0.92782
Shell 23 Type: P in atom 3(B ) : 0.11695
Shell 24 Type: D in atom 3(B ) : 0.06773
Shell 25 Type: D in atom 3(B ) : 0.12751
Shell 26 Type: F in atom 3(B ) : 0.02373
Shell 27 Type: S in atom 4(H ) : 0.27576
Shell 28 Type: S in atom 4(H ) : 0.47370
Shell 29 Type: S in atom 4(H ) : 0.23891
Shell 30 Type: P in atom 4(H ) : 0.00391
Shell 31 Type: P in atom 4(H ) : 0.00438
Shell 32 Type: D in atom 4(H ) : 0.00067
Shell 33 Type: S in atom 5(B ) : 1.96371
Shell 34 Type: S in atom 5(B ) : 0.68841
Shell 35 Type: S in atom 5(B ) : 0.15998
Shell 36 Type: S in atom 5(B ) : 0.21803
Shell 37 Type: P in atom 5(B ) : 0.69050
Shell 38 Type: P in atom 5(B ) : 0.92453
Shell 39 Type: P in atom 5(B ) : 0.16688
Shell 40 Type: D in atom 5(B ) : 0.06725
Shell 41 Type: D in atom 5(B ) : 0.11750
Shell 42 Type: F in atom 5(B ) : 0.02255
Shell 43 Type: S in atom 6(H ) : 0.27505
Shell 44 Type: S in atom 6(H ) : 0.47461
Shell 45 Type: S in atom 6(H ) : 0.24461
Shell 46 Type: P in atom 6(H ) : 0.00387
Shell 47 Type: P in atom 6(H ) : 0.00264
Shell 48 Type: D in atom 6(H ) : 0.00061
Shell 49 Type: S in atom 7(B ) : 1.96352
Shell 50 Type: S in atom 7(B ) : 0.68450
Shell 51 Type: S in atom 7(B ) : 0.15779
Shell 52 Type: S in atom 7(B ) : 0.21416
Shell 53 Type: P in atom 7(B ) : 0.69826
Shell 54 Type: P in atom 7(B ) : 0.91823
Shell 55 Type: P in atom 7(B ) : 0.16939
Shell 56 Type: D in atom 7(B ) : 0.06720
Shell 57 Type: D in atom 7(B ) : 0.11021
Shell 58 Type: F in atom 7(B ) : 0.02175
Shell 59 Type: S in atom 8(H ) : 0.27452
Shell 60 Type: S in atom 8(H ) : 0.47521
Shell 61 Type: S in atom 8(H ) : 0.26295
Shell 62 Type: P in atom 8(H ) : 0.00379
Shell 63 Type: P in atom 8(H ) : 0.00058
Shell 64 Type: D in atom 8(H ) : 0.00054
Shell 65 Type: S in atom 9(B ) : 1.96376
Shell 66 Type: S in atom 9(B ) : 0.64796
Shell 67 Type: S in atom 9(B ) : 0.15673
Shell 68 Type: S in atom 9(B ) : 0.19283
Shell 69 Type: P in atom 9(B ) : 0.70760
Shell 70 Type: P in atom 9(B ) : 0.82754
Shell 71 Type: P in atom 9(B ) : 0.08089
Shell 72 Type: D in atom 9(B ) : 0.08762
Shell 73 Type: D in atom 9(B ) : 0.16995
Shell 74 Type: F in atom 9(B ) : 0.03268
Shell 75 Type: S in atom 10(B ) : 1.96376
Shell 76 Type: S in atom 10(B ) : 0.64797
Shell 77 Type: S in atom 10(B ) : 0.15673
Shell 78 Type: S in atom 10(B ) : 0.19280
Shell 79 Type: P in atom 10(B ) : 0.70770
Shell 80 Type: P in atom 10(B ) : 0.82748
Shell 81 Type: P in atom 10(B ) : 0.08084
Shell 82 Type: D in atom 10(B ) : 0.08764
Shell 83 Type: D in atom 10(B ) : 0.16996
Shell 84 Type: F in atom 10(B ) : 0.03268
Shell 85 Type: S in atom 11(B ) : 1.96352
Shell 86 Type: S in atom 11(B ) : 0.68450
Shell 87 Type: S in atom 11(B ) : 0.15779
Shell 88 Type: S in atom 11(B ) : 0.21416
Shell 89 Type: P in atom 11(B ) : 0.69826
Shell 90 Type: P in atom 11(B ) : 0.91823
Shell 91 Type: P in atom 11(B ) : 0.16938
Shell 92 Type: D in atom 11(B ) : 0.06720
Shell 93 Type: D in atom 11(B ) : 0.11021
Shell 94 Type: F in atom 11(B ) : 0.02175
Shell 95 Type: S in atom 12(H ) : 0.27452
Shell 96 Type: S in atom 12(H ) : 0.47522
Shell 97 Type: S in atom 12(H ) : 0.26295
Shell 98 Type: P in atom 12(H ) : 0.00379
Shell 99 Type: P in atom 12(H ) : 0.00058
Shell 100 Type: D in atom 12(H ) : 0.00054
Shell 101 Type: S in atom 13(N ) : 1.95634
Shell 102 Type: S in atom 13(N ) : 0.87041
Shell 103 Type: S in atom 13(N ) : 0.21601
Shell 104 Type: S in atom 13(N ) : 0.35446
Shell 105 Type: P in atom 13(N ) : 1.07935
Shell 106 Type: P in atom 13(N ) : 1.83447
Shell 107 Type: P in atom 13(N ) : 0.80945
Shell 108 Type: D in atom 13(N ) : 0.00354
Shell 109 Type: D in atom 13(N ) : 0.02306
Shell 110 Type: F in atom 13(N ) : 0.00203
Shell 111 Type: S in atom 14(H ) : 0.27472
Shell 112 Type: S in atom 14(H ) : 0.43282
Shell 113 Type: S in atom 14(H ) : 0.06797
Shell 114 Type: P in atom 14(H ) : 0.01560
Shell 115 Type: P in atom 14(H ) : 0.05099
Shell 116 Type: D in atom 14(H ) : 0.00538
Shell 117 Type: S in atom 15(N ) : 1.95573
Shell 118 Type: S in atom 15(N ) : 0.87367
Shell 119 Type: S in atom 15(N ) : 0.21498
Shell 120 Type: S in atom 15(N ) : 0.31608
Shell 121 Type: P in atom 15(N ) : 1.07211
Shell 122 Type: P in atom 15(N ) : 1.88725
Shell 123 Type: P in atom 15(N ) : 0.66865
Shell 124 Type: D in atom 15(N ) : 0.00302
Shell 125 Type: D in atom 15(N ) : 0.03212
Shell 126 Type: F in atom 15(N ) : 0.00230
Shell 127 Type: S in atom 16(N ) : 1.95573
Shell 128 Type: S in atom 16(N ) : 0.87366
Shell 129 Type: S in atom 16(N ) : 0.21498
Shell 130 Type: S in atom 16(N ) : 0.31601
Shell 131 Type: P in atom 16(N ) : 1.07212
Shell 132 Type: P in atom 16(N ) : 1.88726
Shell 133 Type: P in atom 16(N ) : 0.66860
Shell 134 Type: D in atom 16(N ) : 0.00302
Shell 135 Type: D in atom 16(N ) : 0.03211
Shell 136 Type: F in atom 16(N ) : 0.00230
Shell 137 Type: S in atom 17(N ) : 1.95634
Shell 138 Type: S in atom 17(N ) : 0.87041
Shell 139 Type: S in atom 17(N ) : 0.21601
Shell 140 Type: S in atom 17(N ) : 0.35446
Shell 141 Type: P in atom 17(N ) : 1.07935
Shell 142 Type: P in atom 17(N ) : 1.83447
Shell 143 Type: P in atom 17(N ) : 0.80946
Shell 144 Type: D in atom 17(N ) : 0.00354
Shell 145 Type: D in atom 17(N ) : 0.02306
Shell 146 Type: F in atom 17(N ) : 0.00203
Shell 147 Type: S in atom 18(H ) : 0.27472
Shell 148 Type: S in atom 18(H ) : 0.43282
Shell 149 Type: S in atom 18(H ) : 0.06796
Shell 150 Type: P in atom 18(H ) : 0.01560
Shell 151 Type: P in atom 18(H ) : 0.05099
Shell 152 Type: D in atom 18(H ) : 0.00538
Shell 153 Type: S in atom 19(N ) : 1.95635
Shell 154 Type: S in atom 19(N ) : 0.86829
Shell 155 Type: S in atom 19(N ) : 0.21512
Shell 156 Type: S in atom 19(N ) : 0.38007
Shell 157 Type: P in atom 19(N ) : 1.08098
Shell 158 Type: P in atom 19(N ) : 1.83833
Shell 159 Type: P in atom 19(N ) : 0.80869
Shell 160 Type: D in atom 19(N ) : 0.00345
Shell 161 Type: D in atom 19(N ) : 0.02225
Shell 162 Type: F in atom 19(N ) : 0.00204
Shell 163 Type: S in atom 20(H ) : 0.27456
Shell 164 Type: S in atom 20(H ) : 0.44073
Shell 165 Type: S in atom 20(H ) : 0.08021
Shell 166 Type: P in atom 20(H ) : 0.01556
Shell 167 Type: P in atom 20(H ) : 0.05219
Shell 168 Type: D in atom 20(H ) : 0.00548
Shell 169 Type: S in atom 21(N ) : 1.95636
Shell 170 Type: S in atom 21(N ) : 0.86590
Shell 171 Type: S in atom 21(N ) : 0.21417
Shell 172 Type: S in atom 21(N ) : 0.39852
Shell 173 Type: P in atom 21(N ) : 1.08345
Shell 174 Type: P in atom 21(N ) : 1.84283
Shell 175 Type: P in atom 21(N ) : 0.78576
Shell 176 Type: D in atom 21(N ) : 0.00338
Shell 177 Type: D in atom 21(N ) : 0.02124
Shell 178 Type: F in atom 21(N ) : 0.00203
Shell 179 Type: S in atom 22(H ) : 0.27420
Shell 180 Type: S in atom 22(H ) : 0.44765
Shell 181 Type: S in atom 22(H ) : 0.09258
Shell 182 Type: P in atom 22(H ) : 0.01552
Shell 183 Type: P in atom 22(H ) : 0.05342
Shell 184 Type: D in atom 22(H ) : 0.00558
Shell 185 Type: S in atom 23(N ) : 1.95635
Shell 186 Type: S in atom 23(N ) : 0.86828
Shell 187 Type: S in atom 23(N ) : 0.21512
Shell 188 Type: S in atom 23(N ) : 0.38007
Shell 189 Type: P in atom 23(N ) : 1.08099
Shell 190 Type: P in atom 23(N ) : 1.83834
Shell 191 Type: P in atom 23(N ) : 0.80867
Shell 192 Type: D in atom 23(N ) : 0.00345
Shell 193 Type: D in atom 23(N ) : 0.02225
Shell 194 Type: F in atom 23(N ) : 0.00204
Shell 195 Type: S in atom 24(H ) : 0.27456
Shell 196 Type: S in atom 24(H ) : 0.44073
Shell 197 Type: S in atom 24(H ) : 0.08021
Shell 198 Type: P in atom 24(H ) : 0.01556
Shell 199 Type: P in atom 24(H ) : 0.05220
Shell 200 Type: D in atom 24(H ) : 0.00548
Population of each type of angular moment orbitals:
Atom 1(B ) s: 3.0301 p: 1.7819 d: 0.1847 f: 0.0226 g: 0.0000 h: 0.0000
Atom 2(H ) s: 0.9943 p: 0.0065 d: 0.0006 f: 0.0000 g: 0.0000 h: 0.0000
Atom 3(B ) s: 3.0381 p: 1.7277 d: 0.1952 f: 0.0237 g: 0.0000 h: 0.0000
Atom 4(H ) s: 0.9884 p: 0.0083 d: 0.0007 f: 0.0000 g: 0.0000 h: 0.0000
Atom 5(B ) s: 3.0301 p: 1.7819 d: 0.1848 f: 0.0226 g: 0.0000 h: 0.0000
Atom 6(H ) s: 0.9943 p: 0.0065 d: 0.0006 f: 0.0000 g: 0.0000 h: 0.0000
Atom 7(B ) s: 3.0200 p: 1.7859 d: 0.1774 f: 0.0218 g: 0.0000 h: 0.0000
Atom 8(H ) s: 1.0127 p: 0.0044 d: 0.0005 f: 0.0000 g: 0.0000 h: 0.0000
Atom 9(B ) s: 2.9613 p: 1.6160 d: 0.2576 f: 0.0327 g: 0.0000 h: 0.0000
Atom 10(B ) s: 2.9613 p: 1.6160 d: 0.2576 f: 0.0327 g: 0.0000 h: 0.0000
Atom 11(B ) s: 3.0200 p: 1.7859 d: 0.1774 f: 0.0218 g: 0.0000 h: 0.0000
Atom 12(H ) s: 1.0127 p: 0.0044 d: 0.0005 f: 0.0000 g: 0.0000 h: 0.0000
Atom 13(N ) s: 3.3972 p: 3.7233 d: 0.0266 f: 0.0020 g: 0.0000 h: 0.0000
Atom 14(H ) s: 0.7755 p: 0.0666 d: 0.0054 f: 0.0000 g: 0.0000 h: 0.0000
Atom 15(N ) s: 3.3605 p: 3.6280 d: 0.0351 f: 0.0023 g: 0.0000 h: 0.0000
Atom 16(N ) s: 3.3604 p: 3.6280 d: 0.0351 f: 0.0023 g: 0.0000 h: 0.0000
Atom 17(N ) s: 3.3972 p: 3.7233 d: 0.0266 f: 0.0020 g: 0.0000 h: 0.0000
Atom 18(H ) s: 0.7755 p: 0.0666 d: 0.0054 f: 0.0000 g: 0.0000 h: 0.0000
Atom 19(N ) s: 3.4198 p: 3.7280 d: 0.0257 f: 0.0020 g: 0.0000 h: 0.0000
Atom 20(H ) s: 0.7955 p: 0.0678 d: 0.0055 f: 0.0000 g: 0.0000 h: 0.0000
Atom 21(N ) s: 3.4349 p: 3.7120 d: 0.0246 f: 0.0020 g: 0.0000 h: 0.0000
Atom 22(H ) s: 0.8144 p: 0.0689 d: 0.0056 f: 0.0000 g: 0.0000 h: 0.0000
Atom 23(N ) s: 3.4198 p: 3.7280 d: 0.0257 f: 0.0020 g: 0.0000 h: 0.0000
Atom 24(H ) s: 0.7955 p: 0.0678 d: 0.0055 f: 0.0000 g: 0.0000 h: 0.0000
Sum s: 53.8095 p: 38.3336 d: 1.6645 f: 0.1925 g: 0.0000 h: 0.0000
Population of atoms:
Atom 1(B ) Population: 5.01932115 Net charge: -0.01932115
Atom 2(H ) Population: 1.00137805 Net charge: -0.00137805
Atom 3(B ) Population: 4.98483623 Net charge: 0.01516377
Atom 4(H ) Population: 0.99732693 Net charge: 0.00267307
Atom 5(B ) Population: 5.01932656 Net charge: -0.01932656
Atom 6(H ) Population: 1.00137978 Net charge: -0.00137978
Atom 7(B ) Population: 5.00501798 Net charge: -0.00501798
Atom 8(H ) Population: 1.01758548 Net charge: -0.01758548
Atom 9(B ) Population: 4.86755883 Net charge: 0.13244117
Atom 10(B ) Population: 4.86756782 Net charge: 0.13243218
Atom 11(B ) Population: 5.00500290 Net charge: -0.00500290
Atom 12(H ) Population: 1.01758718 Net charge: -0.01758718
Atom 13(N ) Population: 7.14911970 Net charge: -0.14911970
Atom 14(H ) Population: 0.84748044 Net charge: 0.15251956
Atom 15(N ) Population: 7.02590755 Net charge: -0.02590755
Atom 16(N ) Population: 7.02580325 Net charge: -0.02580325
Atom 17(N ) Population: 7.14914048 Net charge: -0.14914048
Atom 18(H ) Population: 0.84747356 Net charge: 0.15252644
Atom 19(N ) Population: 7.17557318 Net charge: -0.17557318
Atom 20(H ) Population: 0.86872841 Net charge: 0.13127159
Atom 21(N ) Population: 7.17363356 Net charge: -0.17363356
Atom 22(H ) Population: 0.88894175 Net charge: 0.11105825
Atom 23(N ) Population: 7.17557367 Net charge: -0.17557367
Atom 24(H ) Population: 0.86873561 Net charge: 0.13126439
Total net charge: -0.00000006
If outputting atom coordinates with charges to pvtz_anthraceneBN.chg in current folder? (y/n)
---------- 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