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c2_naphthaleneBN
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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: 19:50:19 )
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: 68.0000 34.0000 34.0000
Net charge: 0.00000 Expected multiplicity: 1
Atoms: 18, Basis functions: 412, GTFs: 656
Total energy: -403.447172747864 Hartree, Virial ratio: 2.00702044
This is a restricted single-determinant wavefunction
Orbitals from 1 to 34 are occupied
Title line of this file: pvtz_naphthaleneBN
Loaded pvtz_naphthaleneBN.fchk successfully!
Formula: H8 B5 N5
Molecule weight: 132.15218 Da
Point group: C2v
"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 1.96368
2 S 1(B ) 2 0.68780
3 S 1(B ) 3 0.15963
4 S 1(B ) 4 0.20984
5 X 1(B ) 5 0.28601
6 Y 1(B ) 5 0.30129
7 Z 1(B ) 5 0.10374
8 X 1(B ) 6 0.29982
9 Y 1(B ) 6 0.43189
10 Z 1(B ) 6 0.19303
11 X 1(B ) 7 0.00925
12 Y 1(B ) 7 0.05777
13 Z 1(B ) 7 0.09376
14 D 0 1(B ) 8 0.00645
15 D+1 1(B ) 8 0.01239
16 D-1 1(B ) 8 0.00356
17 D+2 1(B ) 8 0.02300
18 D-2 1(B ) 8 0.02189
19 D 0 1(B ) 9 0.00284
20 D+1 1(B ) 9 0.03276
21 D-1 1(B ) 9 0.00825
22 D+2 1(B ) 9 0.05196
23 D-2 1(B ) 9 0.02212
24 F 0 1(B ) 10 0.00335
25 F+1 1(B ) 10 0.00098
26 F-1 1(B ) 10 0.00126
27 F+2 1(B ) 10 0.00102
28 F-2 1(B ) 10 0.00429
29 F+3 1(B ) 10 0.00677
30 F-3 1(B ) 10 0.00496
31 S 2(H ) 11 0.27503
32 S 2(H ) 12 0.47474
33 S 2(H ) 13 0.24755
34 X 2(H ) 14 0.00034
35 Y 2(H ) 14 0.00329
36 Z 2(H ) 14 0.00023
37 X 2(H ) 15 0.00327
38 Y 2(H ) 15 -0.00295
39 Z 2(H ) 15 0.00200
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 0.00053
45 S 3(B ) 17 1.96368
46 S 3(B ) 18 0.68780
47 S 3(B ) 19 0.15963
48 S 3(B ) 20 0.20984
49 X 3(B ) 21 0.28601
50 Y 3(B ) 21 0.30129
51 Z 3(B ) 21 0.10374
52 X 3(B ) 22 0.29982
53 Y 3(B ) 22 0.43189
54 Z 3(B ) 22 0.19303
55 X 3(B ) 23 0.00925
56 Y 3(B ) 23 0.05777
57 Z 3(B ) 23 0.09376
58 D 0 3(B ) 24 0.00645
59 D+1 3(B ) 24 0.01239
60 D-1 3(B ) 24 0.00356
61 D+2 3(B ) 24 0.02300
62 D-2 3(B ) 24 0.02189
63 D 0 3(B ) 25 0.00284
64 D+1 3(B ) 25 0.03276
65 D-1 3(B ) 25 0.00825
66 D+2 3(B ) 25 0.05196
67 D-2 3(B ) 25 0.02212
68 F 0 3(B ) 26 0.00335
69 F+1 3(B ) 26 0.00098
70 F-1 3(B ) 26 0.00126
71 F+2 3(B ) 26 0.00102
72 F-2 3(B ) 26 0.00429
73 F+3 3(B ) 26 0.00677
74 F-3 3(B ) 26 0.00496
75 S 4(H ) 27 0.27503
76 S 4(H ) 28 0.47474
77 S 4(H ) 29 0.24755
78 X 4(H ) 30 0.00034
79 Y 4(H ) 30 0.00329
80 Z 4(H ) 30 0.00023
81 X 4(H ) 31 0.00327
82 Y 4(H ) 31 -0.00295
83 Z 4(H ) 31 0.00200
84 D 0 4(H ) 32 -0.00001
85 D+1 4(H ) 32 0.00002
86 D-1 4(H ) 32 0.00019
87 D+2 4(H ) 32 -0.00012
88 D-2 4(H ) 32 0.00053
89 S 5(B ) 33 1.96351
90 S 5(B ) 34 0.68442
91 S 5(B ) 35 0.15774
92 S 5(B ) 36 0.21305
93 X 5(B ) 37 0.29834
94 Y 5(B ) 37 0.29065
95 Z 5(B ) 37 0.10957
96 X 5(B ) 38 0.39372
97 Y 5(B ) 38 0.32666
98 Z 5(B ) 38 0.19895
99 X 5(B ) 39 0.04702
100 Y 5(B ) 39 0.02456
101 Z 5(B ) 39 0.09977
102 D 0 5(B ) 40 0.00663
103 D+1 5(B ) 40 0.00632
104 D-1 5(B ) 40 0.01064
105 D+2 5(B ) 40 0.02173
106 D-2 5(B ) 40 0.02185
107 D 0 5(B ) 41 0.00278
108 D+1 5(B ) 41 0.01367
109 D-1 5(B ) 41 0.02590
110 D+2 5(B ) 41 0.02802
111 D-2 5(B ) 41 0.04058
112 F 0 5(B ) 42 0.00347
113 F+1 5(B ) 42 0.00115
114 F-1 5(B ) 42 0.00101
115 F+2 5(B ) 42 0.00348
116 F-2 5(B ) 42 0.00181
117 F+3 5(B ) 42 0.00590
118 F-3 5(B ) 42 0.00488
119 S 6(H ) 43 0.27451
120 S 6(H ) 44 0.47487
121 S 6(H ) 45 0.26181
122 X 6(H ) 46 0.00250
123 Y 6(H ) 46 0.00105
124 Z 6(H ) 46 0.00024
125 X 6(H ) 47 -0.00223
126 Y 6(H ) 47 0.00091
127 Z 6(H ) 47 0.00187
128 D 0 6(H ) 48 -0.00001
129 D+1 6(H ) 48 0.00015
130 D-1 6(H ) 48 0.00006
131 D+2 6(H ) 48 0.00034
132 D-2 6(H ) 48 0.00000
133 S 7(B ) 49 1.96359
134 S 7(B ) 50 0.64658
135 S 7(B ) 51 0.15595
136 S 7(B ) 52 0.17564
137 X 7(B ) 53 0.29049
138 Y 7(B ) 53 0.28624
139 Z 7(B ) 53 0.13034
140 X 7(B ) 54 0.29132
141 Y 7(B ) 54 0.30138
142 Z 7(B ) 54 0.24064
143 X 7(B ) 55 -0.02423
144 Y 7(B ) 55 0.00772
145 Z 7(B ) 55 0.10384
146 D 0 7(B ) 56 0.00762
147 D+1 7(B ) 56 0.01423
148 D-1 7(B ) 56 0.01091
149 D+2 7(B ) 56 0.02685
150 D-2 7(B ) 56 0.02722
151 D 0 7(B ) 57 0.00249
152 D+1 7(B ) 57 0.02486
153 D-1 7(B ) 57 0.03344
154 D+2 7(B ) 57 0.07118
155 D-2 7(B ) 57 0.03979
156 F 0 7(B ) 58 0.00507
157 F+1 7(B ) 58 0.00119
158 F-1 7(B ) 58 0.00120
159 F+2 7(B ) 58 0.00408
160 F-2 7(B ) 58 0.00347
161 F+3 7(B ) 58 0.01191
162 F-3 7(B ) 58 0.00565
163 S 8(B ) 59 1.96351
164 S 8(B ) 60 0.68442
165 S 8(B ) 61 0.15774
166 S 8(B ) 62 0.21305
167 X 8(B ) 63 0.29834
168 Y 8(B ) 63 0.29065
169 Z 8(B ) 63 0.10957
170 X 8(B ) 64 0.39372
171 Y 8(B ) 64 0.32666
172 Z 8(B ) 64 0.19895
173 X 8(B ) 65 0.04702
174 Y 8(B ) 65 0.02456
175 Z 8(B ) 65 0.09977
176 D 0 8(B ) 66 0.00663
177 D+1 8(B ) 66 0.00632
178 D-1 8(B ) 66 0.01064
179 D+2 8(B ) 66 0.02173
180 D-2 8(B ) 66 0.02185
181 D 0 8(B ) 67 0.00278
182 D+1 8(B ) 67 0.01367
183 D-1 8(B ) 67 0.02590
184 D+2 8(B ) 67 0.02802
185 D-2 8(B ) 67 0.04058
186 F 0 8(B ) 68 0.00347
187 F+1 8(B ) 68 0.00115
188 F-1 8(B ) 68 0.00101
189 F+2 8(B ) 68 0.00348
190 F-2 8(B ) 68 0.00181
191 F+3 8(B ) 68 0.00590
192 F-3 8(B ) 68 0.00488
193 S 9(H ) 69 0.27451
194 S 9(H ) 70 0.47487
195 S 9(H ) 71 0.26181
196 X 9(H ) 72 0.00250
197 Y 9(H ) 72 0.00105
198 Z 9(H ) 72 0.00024
199 X 9(H ) 73 -0.00223
200 Y 9(H ) 73 0.00091
201 Z 9(H ) 73 0.00187
202 D 0 9(H ) 74 -0.00001
203 D+1 9(H ) 74 0.00015
204 D-1 9(H ) 74 0.00006
205 D+2 9(H ) 74 0.00034
206 D-2 9(H ) 74 0.00000
207 S 10(N ) 75 1.95634
208 S 10(N ) 76 0.87057
209 S 10(N ) 77 0.21608
210 S 10(N ) 78 0.35160
211 X 10(N ) 79 0.34870
212 Y 10(N ) 79 0.36497
213 Z 10(N ) 79 0.36549
214 X 10(N ) 80 0.57844
215 Y 10(N ) 80 0.61609
216 Z 10(N ) 80 0.63979
217 X 10(N ) 81 0.17062
218 Y 10(N ) 81 0.15326
219 Z 10(N ) 81 0.48607
220 D 0 10(N ) 82 0.00051
221 D+1 10(N ) 82 0.00008
222 D-1 10(N ) 82 0.00012
223 D+2 10(N ) 82 0.00119
224 D-2 10(N ) 82 0.00165
225 D 0 10(N ) 83 0.00172
226 D+1 10(N ) 83 0.00181
227 D-1 10(N ) 83 0.00247
228 D+2 10(N ) 83 0.00633
229 D-2 10(N ) 83 0.01085
230 F 0 10(N ) 84 0.00045
231 F+1 10(N ) 84 0.00029
232 F-1 10(N ) 84 0.00030
233 F+2 10(N ) 84 0.00009
234 F-2 10(N ) 84 0.00008
235 F+3 10(N ) 84 0.00056
236 F-3 10(N ) 84 0.00026
237 S 11(H ) 85 0.27474
238 S 11(H ) 86 0.43307
239 S 11(H ) 87 0.06852
240 X 11(H ) 88 0.00840
241 Y 11(H ) 88 0.00427
242 Z 11(H ) 88 0.00293
243 X 11(H ) 89 0.01160
244 Y 11(H ) 89 0.01517
245 Z 11(H ) 89 0.02433
246 D 0 11(H ) 90 0.00041
247 D+1 11(H ) 90 0.00153
248 D-1 11(H ) 90 0.00053
249 D+2 11(H ) 90 0.00149
250 D-2 11(H ) 90 0.00142
251 S 12(N ) 91 1.95569
252 S 12(N ) 92 0.87389
253 S 12(N ) 93 0.21502
254 S 12(N ) 94 0.31146
255 X 12(N ) 95 0.36703
256 Y 12(N ) 95 0.36245
257 Z 12(N ) 95 0.34213
258 X 12(N ) 96 0.63751
259 Y 12(N ) 96 0.63043
260 Z 12(N ) 96 0.61929
261 X 12(N ) 97 0.11149
262 Y 12(N ) 97 0.12455
263 Z 12(N ) 97 0.43642
264 D 0 12(N ) 98 0.00037
265 D+1 12(N ) 98 0.00014
266 D-1 12(N ) 98 0.00015
267 D+2 12(N ) 98 0.00128
268 D-2 12(N ) 98 0.00108
269 D 0 12(N ) 99 0.00140
270 D+1 12(N ) 99 0.00343
271 D-1 12(N ) 99 0.00334
272 D+2 12(N ) 99 0.01177
273 D-2 12(N ) 99 0.01236
274 F 0 12(N ) 100 0.00052
275 F+1 12(N ) 100 0.00030
276 F-1 12(N ) 100 0.00029
277 F+2 12(N ) 100 0.00014
278 F-2 12(N ) 100 0.00007
279 F+3 12(N ) 100 0.00074
280 F-3 12(N ) 100 0.00027
281 S 13(N ) 101 1.95634
282 S 13(N ) 102 0.87057
283 S 13(N ) 103 0.21608
284 S 13(N ) 104 0.35160
285 X 13(N ) 105 0.34870
286 Y 13(N ) 105 0.36497
287 Z 13(N ) 105 0.36549
288 X 13(N ) 106 0.57844
289 Y 13(N ) 106 0.61609
290 Z 13(N ) 106 0.63979
291 X 13(N ) 107 0.17062
292 Y 13(N ) 107 0.15326
293 Z 13(N ) 107 0.48607
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 0.00172
300 D+1 13(N ) 109 0.00181
301 D-1 13(N ) 109 0.00247
302 D+2 13(N ) 109 0.00633
303 D-2 13(N ) 109 0.01085
304 F 0 13(N ) 110 0.00045
305 F+1 13(N ) 110 0.00029
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 0.27474
312 S 14(H ) 112 0.43307
313 S 14(H ) 113 0.06852
314 X 14(H ) 114 0.00840
315 Y 14(H ) 114 0.00427
316 Z 14(H ) 114 0.00293
317 X 14(H ) 115 0.01160
318 Y 14(H ) 115 0.01517
319 Z 14(H ) 115 0.02433
320 D 0 14(H ) 116 0.00041
321 D+1 14(H ) 116 0.00153
322 D-1 14(H ) 116 0.00053
323 D+2 14(H ) 116 0.00149
324 D-2 14(H ) 116 0.00142
325 S 15(N ) 117 1.95634
326 S 15(N ) 118 0.86838
327 S 15(N ) 119 0.21518
328 S 15(N ) 120 0.37204
329 X 15(N ) 121 0.37175
330 Y 15(N ) 121 0.33632
331 Z 15(N ) 121 0.37290
332 X 15(N ) 122 0.63435
333 Y 15(N ) 122 0.55391
334 Z 15(N ) 122 0.64949
335 X 15(N ) 123 0.14606
336 Y 15(N ) 123 0.16429
337 Z 15(N ) 123 0.49294
338 D 0 15(N ) 124 0.00051
339 D+1 15(N ) 124 0.00018
340 D-1 15(N ) 124 0.00006
341 D+2 15(N ) 124 0.00181
342 D-2 15(N ) 124 0.00090
343 D 0 15(N ) 125 0.00195
344 D+1 15(N ) 125 0.00306
345 D-1 15(N ) 125 0.00174
346 D+2 15(N ) 125 0.01156
347 D-2 15(N ) 125 0.00391
348 F 0 15(N ) 126 0.00045
349 F+1 15(N ) 126 0.00032
350 F-1 15(N ) 126 0.00029
351 F+2 15(N ) 126 0.00008
352 F-2 15(N ) 126 0.00011
353 F+3 15(N ) 126 0.00053
354 F-3 15(N ) 126 0.00026
355 S 16(H ) 127 0.27445
356 S 16(H ) 128 0.44001
357 S 16(H ) 129 0.07938
358 X 16(H ) 130 0.00212
359 Y 16(H ) 130 0.01045
360 Z 16(H ) 130 0.00298
361 X 16(H ) 131 0.01695
362 Y 16(H ) 131 0.00981
363 Z 16(H ) 131 0.02538
364 D 0 16(H ) 132 0.00043
365 D+1 16(H ) 132 0.00001
366 D-1 16(H ) 132 0.00212
367 D+2 16(H ) 132 0.00130
368 D-2 16(H ) 132 0.00160
369 S 17(N ) 133 1.95634
370 S 17(N ) 134 0.86838
371 S 17(N ) 135 0.21518
372 S 17(N ) 136 0.37204
373 X 17(N ) 137 0.37175
374 Y 17(N ) 137 0.33632
375 Z 17(N ) 137 0.37290
376 X 17(N ) 138 0.63434
377 Y 17(N ) 138 0.55390
378 Z 17(N ) 138 0.64949
379 X 17(N ) 139 0.14606
380 Y 17(N ) 139 0.16429
381 Z 17(N ) 139 0.49294
382 D 0 17(N ) 140 0.00051
383 D+1 17(N ) 140 0.00018
384 D-1 17(N ) 140 0.00006
385 D+2 17(N ) 140 0.00181
386 D-2 17(N ) 140 0.00090
387 D 0 17(N ) 141 0.00195
388 D+1 17(N ) 141 0.00306
389 D-1 17(N ) 141 0.00174
390 D+2 17(N ) 141 0.01156
391 D-2 17(N ) 141 0.00391
392 F 0 17(N ) 142 0.00045
393 F+1 17(N ) 142 0.00032
394 F-1 17(N ) 142 0.00029
395 F+2 17(N ) 142 0.00008
396 F-2 17(N ) 142 0.00011
397 F+3 17(N ) 142 0.00053
398 F-3 17(N ) 142 0.00026
399 S 18(H ) 143 0.27445
400 S 18(H ) 144 0.44001
401 S 18(H ) 145 0.07938
402 X 18(H ) 146 0.00212
403 Y 18(H ) 146 0.01045
404 Z 18(H ) 146 0.00298
405 X 18(H ) 147 0.01695
406 Y 18(H ) 147 0.00981
407 Z 18(H ) 147 0.02538
408 D 0 18(H ) 148 0.00043
409 D+1 18(H ) 148 0.00001
410 D-1 18(H ) 148 0.00212
411 D+2 18(H ) 148 0.00130
412 D-2 18(H ) 148 0.00160
Population of shells of basis functions:
Shell 1 Type: S in atom 1(B ) : 1.96368
Shell 2 Type: S in atom 1(B ) : 0.68780
Shell 3 Type: S in atom 1(B ) : 0.15963
Shell 4 Type: S in atom 1(B ) : 0.20984
Shell 5 Type: P in atom 1(B ) : 0.69104
Shell 6 Type: P in atom 1(B ) : 0.92474
Shell 7 Type: P in atom 1(B ) : 0.16078
Shell 8 Type: D in atom 1(B ) : 0.06729
Shell 9 Type: D in atom 1(B ) : 0.11792
Shell 10 Type: F in atom 1(B ) : 0.02264
Shell 11 Type: S in atom 2(H ) : 0.27503
Shell 12 Type: S in atom 2(H ) : 0.47474
Shell 13 Type: S in atom 2(H ) : 0.24755
Shell 14 Type: P in atom 2(H ) : 0.00386
Shell 15 Type: P in atom 2(H ) : 0.00232
Shell 16 Type: D in atom 2(H ) : 0.00061
Shell 17 Type: S in atom 3(B ) : 1.96368
Shell 18 Type: S in atom 3(B ) : 0.68780
Shell 19 Type: S in atom 3(B ) : 0.15963
Shell 20 Type: S in atom 3(B ) : 0.20984
Shell 21 Type: P in atom 3(B ) : 0.69104
Shell 22 Type: P in atom 3(B ) : 0.92474
Shell 23 Type: P in atom 3(B ) : 0.16078
Shell 24 Type: D in atom 3(B ) : 0.06729
Shell 25 Type: D in atom 3(B ) : 0.11792
Shell 26 Type: F in atom 3(B ) : 0.02264
Shell 27 Type: S in atom 4(H ) : 0.27503
Shell 28 Type: S in atom 4(H ) : 0.47474
Shell 29 Type: S in atom 4(H ) : 0.24755
Shell 30 Type: P in atom 4(H ) : 0.00386
Shell 31 Type: P in atom 4(H ) : 0.00232
Shell 32 Type: D in atom 4(H ) : 0.00061
Shell 33 Type: S in atom 5(B ) : 1.96351
Shell 34 Type: S in atom 5(B ) : 0.68442
Shell 35 Type: S in atom 5(B ) : 0.15774
Shell 36 Type: S in atom 5(B ) : 0.21305
Shell 37 Type: P in atom 5(B ) : 0.69856
Shell 38 Type: P in atom 5(B ) : 0.91932
Shell 39 Type: P in atom 5(B ) : 0.17135
Shell 40 Type: D in atom 5(B ) : 0.06717
Shell 41 Type: D in atom 5(B ) : 0.11094
Shell 42 Type: F in atom 5(B ) : 0.02171
Shell 43 Type: S in atom 6(H ) : 0.27451
Shell 44 Type: S in atom 6(H ) : 0.47487
Shell 45 Type: S in atom 6(H ) : 0.26181
Shell 46 Type: P in atom 6(H ) : 0.00380
Shell 47 Type: P in atom 6(H ) : 0.00056
Shell 48 Type: D in atom 6(H ) : 0.00053
Shell 49 Type: S in atom 7(B ) : 1.96359
Shell 50 Type: S in atom 7(B ) : 0.64658
Shell 51 Type: S in atom 7(B ) : 0.15595
Shell 52 Type: S in atom 7(B ) : 0.17564
Shell 53 Type: P in atom 7(B ) : 0.70706
Shell 54 Type: P in atom 7(B ) : 0.83333
Shell 55 Type: P in atom 7(B ) : 0.08733
Shell 56 Type: D in atom 7(B ) : 0.08683
Shell 57 Type: D in atom 7(B ) : 0.17175
Shell 58 Type: F in atom 7(B ) : 0.03256
Shell 59 Type: S in atom 8(B ) : 1.96351
Shell 60 Type: S in atom 8(B ) : 0.68442
Shell 61 Type: S in atom 8(B ) : 0.15774
Shell 62 Type: S in atom 8(B ) : 0.21305
Shell 63 Type: P in atom 8(B ) : 0.69856
Shell 64 Type: P in atom 8(B ) : 0.91932
Shell 65 Type: P in atom 8(B ) : 0.17135
Shell 66 Type: D in atom 8(B ) : 0.06717
Shell 67 Type: D in atom 8(B ) : 0.11094
Shell 68 Type: F in atom 8(B ) : 0.02171
Shell 69 Type: S in atom 9(H ) : 0.27451
Shell 70 Type: S in atom 9(H ) : 0.47487
Shell 71 Type: S in atom 9(H ) : 0.26181
Shell 72 Type: P in atom 9(H ) : 0.00380
Shell 73 Type: P in atom 9(H ) : 0.00056
Shell 74 Type: D in atom 9(H ) : 0.00053
Shell 75 Type: S in atom 10(N ) : 1.95634
Shell 76 Type: S in atom 10(N ) : 0.87057
Shell 77 Type: S in atom 10(N ) : 0.21608
Shell 78 Type: S in atom 10(N ) : 0.35160
Shell 79 Type: P in atom 10(N ) : 1.07916
Shell 80 Type: P in atom 10(N ) : 1.83432
Shell 81 Type: P in atom 10(N ) : 0.80995
Shell 82 Type: D in atom 10(N ) : 0.00354
Shell 83 Type: D in atom 10(N ) : 0.02318
Shell 84 Type: F in atom 10(N ) : 0.00204
Shell 85 Type: S in atom 11(H ) : 0.27474
Shell 86 Type: S in atom 11(H ) : 0.43307
Shell 87 Type: S in atom 11(H ) : 0.06852
Shell 88 Type: P in atom 11(H ) : 0.01560
Shell 89 Type: P in atom 11(H ) : 0.05110
Shell 90 Type: D in atom 11(H ) : 0.00538
Shell 91 Type: S in atom 12(N ) : 1.95569
Shell 92 Type: S in atom 12(N ) : 0.87389
Shell 93 Type: S in atom 12(N ) : 0.21502
Shell 94 Type: S in atom 12(N ) : 0.31146
Shell 95 Type: P in atom 12(N ) : 1.07161
Shell 96 Type: P in atom 12(N ) : 1.88723
Shell 97 Type: P in atom 12(N ) : 0.67246
Shell 98 Type: D in atom 12(N ) : 0.00301
Shell 99 Type: D in atom 12(N ) : 0.03230
Shell 100 Type: F in atom 12(N ) : 0.00232
Shell 101 Type: S in atom 13(N ) : 1.95634
Shell 102 Type: S in atom 13(N ) : 0.87057
Shell 103 Type: S in atom 13(N ) : 0.21608
Shell 104 Type: S in atom 13(N ) : 0.35160
Shell 105 Type: P in atom 13(N ) : 1.07916
Shell 106 Type: P in atom 13(N ) : 1.83432
Shell 107 Type: P in atom 13(N ) : 0.80995
Shell 108 Type: D in atom 13(N ) : 0.00354
Shell 109 Type: D in atom 13(N ) : 0.02318
Shell 110 Type: F in atom 13(N ) : 0.00204
Shell 111 Type: S in atom 14(H ) : 0.27474
Shell 112 Type: S in atom 14(H ) : 0.43307
Shell 113 Type: S in atom 14(H ) : 0.06852
Shell 114 Type: P in atom 14(H ) : 0.01560
Shell 115 Type: P in atom 14(H ) : 0.05110
Shell 116 Type: D in atom 14(H ) : 0.00538
Shell 117 Type: S in atom 15(N ) : 1.95634
Shell 118 Type: S in atom 15(N ) : 0.86838
Shell 119 Type: S in atom 15(N ) : 0.21518
Shell 120 Type: S in atom 15(N ) : 0.37204
Shell 121 Type: P in atom 15(N ) : 1.08096
Shell 122 Type: P in atom 15(N ) : 1.83774
Shell 123 Type: P in atom 15(N ) : 0.80329
Shell 124 Type: D in atom 15(N ) : 0.00346
Shell 125 Type: D in atom 15(N ) : 0.02222
Shell 126 Type: F in atom 15(N ) : 0.00205
Shell 127 Type: S in atom 16(H ) : 0.27445
Shell 128 Type: S in atom 16(H ) : 0.44001
Shell 129 Type: S in atom 16(H ) : 0.07938
Shell 130 Type: P in atom 16(H ) : 0.01556
Shell 131 Type: P in atom 16(H ) : 0.05215
Shell 132 Type: D in atom 16(H ) : 0.00546
Shell 133 Type: S in atom 17(N ) : 1.95634
Shell 134 Type: S in atom 17(N ) : 0.86838
Shell 135 Type: S in atom 17(N ) : 0.21518
Shell 136 Type: S in atom 17(N ) : 0.37204
Shell 137 Type: P in atom 17(N ) : 1.08096
Shell 138 Type: P in atom 17(N ) : 1.83774
Shell 139 Type: P in atom 17(N ) : 0.80329
Shell 140 Type: D in atom 17(N ) : 0.00346
Shell 141 Type: D in atom 17(N ) : 0.02222
Shell 142 Type: F in atom 17(N ) : 0.00205
Shell 143 Type: S in atom 18(H ) : 0.27445
Shell 144 Type: S in atom 18(H ) : 0.44001
Shell 145 Type: S in atom 18(H ) : 0.07938
Shell 146 Type: P in atom 18(H ) : 0.01556
Shell 147 Type: P in atom 18(H ) : 0.05215
Shell 148 Type: D in atom 18(H ) : 0.00546
Population of each type of angular moment orbitals:
Atom 1(B ) s: 3.0209 p: 1.7766 d: 0.1852 f: 0.0226 g: 0.0000 h: 0.0000
Atom 2(H ) s: 0.9973 p: 0.0062 d: 0.0006 f: 0.0000 g: 0.0000 h: 0.0000
Atom 3(B ) s: 3.0209 p: 1.7766 d: 0.1852 f: 0.0226 g: 0.0000 h: 0.0000
Atom 4(H ) s: 0.9973 p: 0.0062 d: 0.0006 f: 0.0000 g: 0.0000 h: 0.0000
Atom 5(B ) s: 3.0187 p: 1.7892 d: 0.1781 f: 0.0217 g: 0.0000 h: 0.0000
Atom 6(H ) s: 1.0112 p: 0.0044 d: 0.0005 f: 0.0000 g: 0.0000 h: 0.0000
Atom 7(B ) s: 2.9418 p: 1.6277 d: 0.2586 f: 0.0326 g: 0.0000 h: 0.0000
Atom 8(B ) s: 3.0187 p: 1.7892 d: 0.1781 f: 0.0217 g: 0.0000 h: 0.0000
Atom 9(H ) s: 1.0112 p: 0.0044 d: 0.0005 f: 0.0000 g: 0.0000 h: 0.0000
Atom 10(N ) s: 3.3946 p: 3.7234 d: 0.0267 f: 0.0020 g: 0.0000 h: 0.0000
Atom 11(H ) s: 0.7763 p: 0.0667 d: 0.0054 f: 0.0000 g: 0.0000 h: 0.0000
Atom 12(N ) s: 3.3561 p: 3.6313 d: 0.0353 f: 0.0023 g: 0.0000 h: 0.0000
Atom 13(N ) s: 3.3946 p: 3.7234 d: 0.0267 f: 0.0020 g: 0.0000 h: 0.0000
Atom 14(H ) s: 0.7763 p: 0.0667 d: 0.0054 f: 0.0000 g: 0.0000 h: 0.0000
Atom 15(N ) s: 3.4119 p: 3.7220 d: 0.0257 f: 0.0020 g: 0.0000 h: 0.0000
Atom 16(H ) s: 0.7938 p: 0.0677 d: 0.0055 f: 0.0000 g: 0.0000 h: 0.0000
Atom 17(N ) s: 3.4119 p: 3.7220 d: 0.0257 f: 0.0020 g: 0.0000 h: 0.0000
Atom 18(H ) s: 0.7938 p: 0.0677 d: 0.0055 f: 0.0000 g: 0.0000 h: 0.0000
Sum s: 39.1476 p: 27.5713 d: 1.1493 f: 0.1318 g: 0.0000 h: 0.0000
Population of atoms:
Atom 1(B ) Population: 5.00535967 Net charge: -0.00535967
Atom 2(H ) Population: 1.00411562 Net charge: -0.00411562
Atom 3(B ) Population: 5.00535931 Net charge: -0.00535931
Atom 4(H ) Population: 1.00411553 Net charge: -0.00411553
Atom 5(B ) Population: 5.00776501 Net charge: -0.00776501
Atom 6(H ) Population: 1.01607115 Net charge: -0.01607115
Atom 7(B ) Population: 4.86062245 Net charge: 0.13937755
Atom 8(B ) Population: 5.00776514 Net charge: -0.00776514
Atom 9(H ) Population: 1.01607150 Net charge: -0.01607150
Atom 10(N ) Population: 7.14678294 Net charge: -0.14678294
Atom 11(H ) Population: 0.84841787 Net charge: 0.15158213
Atom 12(N ) Population: 7.02499662 Net charge: -0.02499662
Atom 13(N ) Population: 7.14678291 Net charge: -0.14678291
Atom 14(H ) Population: 0.84841785 Net charge: 0.15158215
Atom 15(N ) Population: 7.16166428 Net charge: -0.16166428
Atom 16(H ) Population: 0.86701320 Net charge: 0.13298680
Atom 17(N ) Population: 7.16166583 Net charge: -0.16166583
Atom 18(H ) Population: 0.86701314 Net charge: 0.13298686
Total net charge: -0.00000004
If outputting atom coordinates with charges to pvtz_naphthaleneBN.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