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c2_phenanthrene
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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: 19:50:36 )
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: -539.719635193725 Hartree, Virial ratio: 2.00673702
This is a restricted single-determinant wavefunction
Orbitals from 1 to 47 are occupied
Title line of this file: pvtz_phenanthrene
Loaded pvtz_phenanthrene.fchk successfully!
Formula: H10 C14
Molecule weight: 178.22971 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(C ) 1 1.95966
2 S 1(C ) 2 0.79462
3 S 1(C ) 3 0.18769
4 S 1(C ) 4 0.30446
5 X 1(C ) 5 0.31995
6 Y 1(C ) 5 0.33242
7 Z 1(C ) 5 0.23358
8 X 1(C ) 6 0.50632
9 Y 1(C ) 6 0.47710
10 Z 1(C ) 6 0.44352
11 X 1(C ) 7 0.12426
12 Y 1(C ) 7 0.07029
13 Z 1(C ) 7 0.28057
14 D 0 1(C ) 8 0.00210
15 D+1 1(C ) 8 0.00090
16 D-1 1(C ) 8 0.00263
17 D+2 1(C ) 8 0.00701
18 D-2 1(C ) 8 0.00648
19 D 0 1(C ) 9 0.00245
20 D+1 1(C ) 9 0.00523
21 D-1 1(C ) 9 0.01959
22 D+2 1(C ) 9 0.02416
23 D-2 1(C ) 9 0.00832
24 F 0 1(C ) 10 0.00138
25 F+1 1(C ) 10 0.00062
26 F-1 1(C ) 10 0.00066
27 F+2 1(C ) 10 0.00032
28 F-2 1(C ) 10 0.00119
29 F+3 1(C ) 10 0.00167
30 F-3 1(C ) 10 0.00313
31 S 2(C ) 11 1.96004
32 S 2(C ) 12 0.79742
33 S 2(C ) 13 0.18873
34 S 2(C ) 14 0.30588
35 X 2(C ) 15 0.32397
36 Y 2(C ) 15 0.32574
37 Z 2(C ) 15 0.23523
38 X 2(C ) 16 0.48061
39 Y 2(C ) 16 0.49987
40 Z 2(C ) 16 0.44532
41 X 2(C ) 17 0.08396
42 Y 2(C ) 17 0.11343
43 Z 2(C ) 17 0.28698
44 D 0 2(C ) 18 0.00208
45 D+1 2(C ) 18 0.00200
46 D-1 2(C ) 18 0.00139
47 D+2 2(C ) 18 0.00674
48 D-2 2(C ) 18 0.00665
49 D 0 2(C ) 19 0.00275
50 D+1 2(C ) 19 0.01753
51 D-1 2(C ) 19 0.00867
52 D+2 2(C ) 19 0.01361
53 D-2 2(C ) 19 0.01591
54 F 0 2(C ) 20 0.00135
55 F+1 2(C ) 20 0.00067
56 F-1 2(C ) 20 0.00062
57 F+2 2(C ) 20 0.00088
58 F-2 2(C ) 20 0.00059
59 F+3 2(C ) 20 0.00168
60 F-3 2(C ) 20 0.00328
61 S 3(C ) 21 1.95963
62 S 3(C ) 22 0.79313
63 S 3(C ) 23 0.18660
64 S 3(C ) 24 0.21447
65 X 3(C ) 25 0.32622
66 Y 3(C ) 25 0.32150
67 Z 3(C ) 25 0.23359
68 X 3(C ) 26 0.49263
69 Y 3(C ) 26 0.49013
70 Z 3(C ) 26 0.45748
71 X 3(C ) 27 0.04262
72 Y 3(C ) 27 0.05497
73 Z 3(C ) 27 0.22933
74 D 0 3(C ) 28 0.00218
75 D+1 3(C ) 28 0.00240
76 D-1 3(C ) 28 0.00219
77 D+2 3(C ) 28 0.00764
78 D-2 3(C ) 28 0.00772
79 D 0 3(C ) 29 0.00102
80 D+1 3(C ) 29 0.02126
81 D-1 3(C ) 29 0.01976
82 D+2 3(C ) 29 0.00919
83 D-2 3(C ) 29 0.01205
84 F 0 3(C ) 30 0.00176
85 F+1 3(C ) 30 0.00089
86 F-1 3(C ) 30 0.00086
87 F+2 3(C ) 30 0.00094
88 F-2 3(C ) 30 0.00102
89 F+3 3(C ) 30 0.00203
90 F-3 3(C ) 30 0.00430
91 S 4(C ) 31 1.95983
92 S 4(C ) 32 0.79241
93 S 4(C ) 33 0.18671
94 S 4(C ) 34 0.20764
95 X 4(C ) 35 0.31601
96 Y 4(C ) 35 0.32516
97 Z 4(C ) 35 0.23616
98 X 4(C ) 36 0.48972
99 Y 4(C ) 36 0.49179
100 Z 4(C ) 36 0.46040
101 X 4(C ) 37 0.08352
102 Y 4(C ) 37 0.06466
103 Z 4(C ) 37 0.24037
104 D 0 4(C ) 38 0.00212
105 D+1 4(C ) 38 0.00216
106 D-1 4(C ) 38 0.00215
107 D+2 4(C ) 38 0.00737
108 D-2 4(C ) 38 0.00752
109 D 0 4(C ) 39 0.00153
110 D+1 4(C ) 39 0.02145
111 D-1 4(C ) 39 0.01972
112 D+2 4(C ) 39 0.01376
113 D-2 4(C ) 39 0.00650
114 F 0 4(C ) 40 0.00171
115 F+1 4(C ) 40 0.00093
116 F-1 4(C ) 40 0.00083
117 F+2 4(C ) 40 0.00080
118 F-2 4(C ) 40 0.00106
119 F+3 4(C ) 40 0.00202
120 F-3 4(C ) 40 0.00412
121 S 5(C ) 41 1.96004
122 S 5(C ) 42 0.79632
123 S 5(C ) 43 0.18845
124 S 5(C ) 44 0.26405
125 X 5(C ) 45 0.33178
126 Y 5(C ) 45 0.31812
127 Z 5(C ) 45 0.23580
128 X 5(C ) 46 0.48363
129 Y 5(C ) 46 0.50171
130 Z 5(C ) 46 0.44656
131 X 5(C ) 47 0.06733
132 Y 5(C ) 47 0.14482
133 Z 5(C ) 47 0.28371
134 D 0 5(C ) 48 0.00207
135 D+1 5(C ) 48 0.00233
136 D-1 5(C ) 48 0.00106
137 D+2 5(C ) 48 0.00640
138 D-2 5(C ) 48 0.00689
139 D 0 5(C ) 49 0.00273
140 D+1 5(C ) 49 0.01751
141 D-1 5(C ) 49 0.00863
142 D+2 5(C ) 49 0.01061
143 D-2 5(C ) 49 0.01932
144 F 0 5(C ) 50 0.00135
145 F+1 5(C ) 50 0.00067
146 F-1 5(C ) 50 0.00063
147 F+2 5(C ) 50 0.00086
148 F-2 5(C ) 50 0.00062
149 F+3 5(C ) 50 0.00168
150 F-3 5(C ) 50 0.00323
151 S 6(C ) 51 1.95970
152 S 6(C ) 52 0.79504
153 S 6(C ) 53 0.18776
154 S 6(C ) 54 0.31832
155 X 6(C ) 55 0.33094
156 Y 6(C ) 55 0.32051
157 Z 6(C ) 55 0.23355
158 X 6(C ) 56 0.48345
159 Y 6(C ) 56 0.49915
160 Z 6(C ) 56 0.44334
161 X 6(C ) 57 0.08295
162 Y 6(C ) 57 0.10782
163 Z 6(C ) 57 0.28035
164 D 0 6(C ) 58 0.00210
165 D+1 6(C ) 58 0.00223
166 D-1 6(C ) 58 0.00128
167 D+2 6(C ) 58 0.00654
168 D-2 6(C ) 58 0.00698
169 D 0 6(C ) 59 0.00252
170 D+1 6(C ) 59 0.01593
171 D-1 6(C ) 59 0.00911
172 D+2 6(C ) 59 0.01074
173 D-2 6(C ) 59 0.02241
174 F 0 6(C ) 60 0.00138
175 F+1 6(C ) 60 0.00063
176 F-1 6(C ) 60 0.00065
177 F+2 6(C ) 60 0.00105
178 F-2 6(C ) 60 0.00047
179 F+3 6(C ) 60 0.00167
180 F-3 6(C ) 60 0.00312
181 S 7(C ) 61 1.96005
182 S 7(C ) 62 0.79735
183 S 7(C ) 63 0.18854
184 S 7(C ) 64 0.32110
185 X 7(C ) 65 0.33799
186 Y 7(C ) 65 0.31215
187 Z 7(C ) 65 0.23586
188 X 7(C ) 66 0.48383
189 Y 7(C ) 66 0.49830
190 Z 7(C ) 66 0.44512
191 X 7(C ) 67 0.07532
192 Y 7(C ) 67 0.12167
193 Z 7(C ) 67 0.28632
194 D 0 7(C ) 68 0.00208
195 D+1 7(C ) 68 0.00256
196 D-1 7(C ) 68 0.00097
197 D+2 7(C ) 68 0.00629
198 D-2 7(C ) 68 0.00708
199 D 0 7(C ) 69 0.00295
200 D+1 7(C ) 69 0.01794
201 D-1 7(C ) 69 0.00895
202 D+2 7(C ) 69 0.00981
203 D-2 7(C ) 69 0.02056
204 F 0 7(C ) 70 0.00135
205 F+1 7(C ) 70 0.00062
206 F-1 7(C ) 70 0.00065
207 F+2 7(C ) 70 0.00089
208 F-2 7(C ) 70 0.00050
209 F+3 7(C ) 70 0.00166
210 F-3 7(C ) 70 0.00328
211 S 8(C ) 71 1.95983
212 S 8(C ) 72 0.79241
213 S 8(C ) 73 0.18671
214 S 8(C ) 74 0.20764
215 X 8(C ) 75 0.31601
216 Y 8(C ) 75 0.32516
217 Z 8(C ) 75 0.23616
218 X 8(C ) 76 0.48972
219 Y 8(C ) 76 0.49179
220 Z 8(C ) 76 0.46040
221 X 8(C ) 77 0.08352
222 Y 8(C ) 77 0.06466
223 Z 8(C ) 77 0.24037
224 D 0 8(C ) 78 0.00212
225 D+1 8(C ) 78 0.00216
226 D-1 8(C ) 78 0.00215
227 D+2 8(C ) 78 0.00737
228 D-2 8(C ) 78 0.00752
229 D 0 8(C ) 79 0.00153
230 D+1 8(C ) 79 0.02145
231 D-1 8(C ) 79 0.01972
232 D+2 8(C ) 79 0.01376
233 D-2 8(C ) 79 0.00650
234 F 0 8(C ) 80 0.00171
235 F+1 8(C ) 80 0.00093
236 F-1 8(C ) 80 0.00083
237 F+2 8(C ) 80 0.00080
238 F-2 8(C ) 80 0.00106
239 F+3 8(C ) 80 0.00202
240 F-3 8(C ) 80 0.00412
241 S 9(C ) 81 1.95963
242 S 9(C ) 82 0.79313
243 S 9(C ) 83 0.18660
244 S 9(C ) 84 0.21447
245 X 9(C ) 85 0.32622
246 Y 9(C ) 85 0.32150
247 Z 9(C ) 85 0.23359
248 X 9(C ) 86 0.49263
249 Y 9(C ) 86 0.49013
250 Z 9(C ) 86 0.45748
251 X 9(C ) 87 0.04262
252 Y 9(C ) 87 0.05497
253 Z 9(C ) 87 0.22933
254 D 0 9(C ) 88 0.00218
255 D+1 9(C ) 88 0.00240
256 D-1 9(C ) 88 0.00219
257 D+2 9(C ) 88 0.00764
258 D-2 9(C ) 88 0.00772
259 D 0 9(C ) 89 0.00102
260 D+1 9(C ) 89 0.02126
261 D-1 9(C ) 89 0.01976
262 D+2 9(C ) 89 0.00919
263 D-2 9(C ) 89 0.01205
264 F 0 9(C ) 90 0.00176
265 F+1 9(C ) 90 0.00089
266 F-1 9(C ) 90 0.00086
267 F+2 9(C ) 90 0.00094
268 F-2 9(C ) 90 0.00102
269 F+3 9(C ) 90 0.00203
270 F-3 9(C ) 90 0.00430
271 S 10(C ) 91 1.96005
272 S 10(C ) 92 0.79735
273 S 10(C ) 93 0.18854
274 S 10(C ) 94 0.32110
275 X 10(C ) 95 0.33799
276 Y 10(C ) 95 0.31215
277 Z 10(C ) 95 0.23586
278 X 10(C ) 96 0.48383
279 Y 10(C ) 96 0.49830
280 Z 10(C ) 96 0.44512
281 X 10(C ) 97 0.07532
282 Y 10(C ) 97 0.12167
283 Z 10(C ) 97 0.28632
284 D 0 10(C ) 98 0.00208
285 D+1 10(C ) 98 0.00256
286 D-1 10(C ) 98 0.00097
287 D+2 10(C ) 98 0.00629
288 D-2 10(C ) 98 0.00708
289 D 0 10(C ) 99 0.00295
290 D+1 10(C ) 99 0.01794
291 D-1 10(C ) 99 0.00895
292 D+2 10(C ) 99 0.00981
293 D-2 10(C ) 99 0.02056
294 F 0 10(C ) 100 0.00135
295 F+1 10(C ) 100 0.00062
296 F-1 10(C ) 100 0.00065
297 F+2 10(C ) 100 0.00089
298 F-2 10(C ) 100 0.00050
299 F+3 10(C ) 100 0.00166
300 F-3 10(C ) 100 0.00328
301 S 11(C ) 101 1.96004
302 S 11(C ) 102 0.79742
303 S 11(C ) 103 0.18873
304 S 11(C ) 104 0.30588
305 X 11(C ) 105 0.32397
306 Y 11(C ) 105 0.32574
307 Z 11(C ) 105 0.23523
308 X 11(C ) 106 0.48061
309 Y 11(C ) 106 0.49987
310 Z 11(C ) 106 0.44532
311 X 11(C ) 107 0.08396
312 Y 11(C ) 107 0.11343
313 Z 11(C ) 107 0.28698
314 D 0 11(C ) 108 0.00208
315 D+1 11(C ) 108 0.00200
316 D-1 11(C ) 108 0.00139
317 D+2 11(C ) 108 0.00674
318 D-2 11(C ) 108 0.00665
319 D 0 11(C ) 109 0.00275
320 D+1 11(C ) 109 0.01753
321 D-1 11(C ) 109 0.00867
322 D+2 11(C ) 109 0.01361
323 D-2 11(C ) 109 0.01591
324 F 0 11(C ) 110 0.00135
325 F+1 11(C ) 110 0.00067
326 F-1 11(C ) 110 0.00062
327 F+2 11(C ) 110 0.00088
328 F-2 11(C ) 110 0.00059
329 F+3 11(C ) 110 0.00168
330 F-3 11(C ) 110 0.00328
331 S 12(H ) 111 0.28089
332 S 12(H ) 112 0.46378
333 S 12(H ) 113 0.12345
334 X 12(H ) 114 0.00240
335 Y 12(H ) 114 0.00561
336 Z 12(H ) 114 0.00122
337 X 12(H ) 115 0.00837
338 Y 12(H ) 115 0.00474
339 Z 12(H ) 115 0.01146
340 D 0 12(H ) 116 0.00016
341 D+1 12(H ) 116 0.00018
342 D-1 12(H ) 116 0.00066
343 D+2 12(H ) 116 0.00104
344 D-2 12(H ) 116 0.00074
345 S 13(C ) 117 1.95966
346 S 13(C ) 118 0.79462
347 S 13(C ) 119 0.18769
348 S 13(C ) 120 0.30446
349 X 13(C ) 121 0.31995
350 Y 13(C ) 121 0.33242
351 Z 13(C ) 121 0.23358
352 X 13(C ) 122 0.50632
353 Y 13(C ) 122 0.47710
354 Z 13(C ) 122 0.44352
355 X 13(C ) 123 0.12426
356 Y 13(C ) 123 0.07029
357 Z 13(C ) 123 0.28057
358 D 0 13(C ) 124 0.00210
359 D+1 13(C ) 124 0.00090
360 D-1 13(C ) 124 0.00263
361 D+2 13(C ) 124 0.00701
362 D-2 13(C ) 124 0.00648
363 D 0 13(C ) 125 0.00245
364 D+1 13(C ) 125 0.00523
365 D-1 13(C ) 125 0.01959
366 D+2 13(C ) 125 0.02416
367 D-2 13(C ) 125 0.00832
368 F 0 13(C ) 126 0.00138
369 F+1 13(C ) 126 0.00062
370 F-1 13(C ) 126 0.00066
371 F+2 13(C ) 126 0.00032
372 F-2 13(C ) 126 0.00119
373 F+3 13(C ) 126 0.00167
374 F-3 13(C ) 126 0.00313
375 S 14(C ) 127 1.95970
376 S 14(C ) 128 0.79504
377 S 14(C ) 129 0.18776
378 S 14(C ) 130 0.31832
379 X 14(C ) 131 0.33094
380 Y 14(C ) 131 0.32051
381 Z 14(C ) 131 0.23355
382 X 14(C ) 132 0.48345
383 Y 14(C ) 132 0.49915
384 Z 14(C ) 132 0.44334
385 X 14(C ) 133 0.08295
386 Y 14(C ) 133 0.10782
387 Z 14(C ) 133 0.28035
388 D 0 14(C ) 134 0.00210
389 D+1 14(C ) 134 0.00223
390 D-1 14(C ) 134 0.00128
391 D+2 14(C ) 134 0.00654
392 D-2 14(C ) 134 0.00698
393 D 0 14(C ) 135 0.00252
394 D+1 14(C ) 135 0.01593
395 D-1 14(C ) 135 0.00911
396 D+2 14(C ) 135 0.01074
397 D-2 14(C ) 135 0.02241
398 F 0 14(C ) 136 0.00138
399 F+1 14(C ) 136 0.00063
400 F-1 14(C ) 136 0.00065
401 F+2 14(C ) 136 0.00105
402 F-2 14(C ) 136 0.00047
403 F+3 14(C ) 136 0.00167
404 F-3 14(C ) 136 0.00312
405 S 15(C ) 137 1.96004
406 S 15(C ) 138 0.79632
407 S 15(C ) 139 0.18845
408 S 15(C ) 140 0.26405
409 X 15(C ) 141 0.33178
410 Y 15(C ) 141 0.31812
411 Z 15(C ) 141 0.23580
412 X 15(C ) 142 0.48363
413 Y 15(C ) 142 0.50171
414 Z 15(C ) 142 0.44656
415 X 15(C ) 143 0.06733
416 Y 15(C ) 143 0.14482
417 Z 15(C ) 143 0.28371
418 D 0 15(C ) 144 0.00207
419 D+1 15(C ) 144 0.00233
420 D-1 15(C ) 144 0.00106
421 D+2 15(C ) 144 0.00640
422 D-2 15(C ) 144 0.00689
423 D 0 15(C ) 145 0.00273
424 D+1 15(C ) 145 0.01751
425 D-1 15(C ) 145 0.00863
426 D+2 15(C ) 145 0.01061
427 D-2 15(C ) 145 0.01932
428 F 0 15(C ) 146 0.00135
429 F+1 15(C ) 146 0.00067
430 F-1 15(C ) 146 0.00063
431 F+2 15(C ) 146 0.00086
432 F-2 15(C ) 146 0.00062
433 F+3 15(C ) 146 0.00168
434 F-3 15(C ) 146 0.00323
435 S 16(H ) 147 0.28079
436 S 16(H ) 148 0.46241
437 S 16(H ) 149 0.12484
438 X 16(H ) 150 0.00255
439 Y 16(H ) 150 0.00548
440 Z 16(H ) 150 0.00121
441 X 16(H ) 151 0.00663
442 Y 16(H ) 151 0.00641
443 Z 16(H ) 151 0.01143
444 D 0 16(H ) 152 0.00015
445 D+1 16(H ) 152 0.00027
446 D-1 16(H ) 152 0.00058
447 D+2 16(H ) 152 0.00117
448 D-2 16(H ) 152 0.00061
449 S 17(H ) 153 0.28107
450 S 17(H ) 154 0.45598
451 S 17(H ) 155 0.12250
452 X 17(H ) 156 0.00693
453 Y 17(H ) 156 0.00108
454 Z 17(H ) 156 0.00118
455 X 17(H ) 157 0.00296
456 Y 17(H ) 157 0.00870
457 Z 17(H ) 157 0.01149
458 D 0 17(H ) 158 0.00013
459 D+1 17(H ) 158 0.00079
460 D-1 17(H ) 158 0.00002
461 D+2 17(H ) 158 0.00041
462 D-2 17(H ) 158 0.00129
463 S 18(H ) 159 0.28089
464 S 18(H ) 160 0.46378
465 S 18(H ) 161 0.12345
466 X 18(H ) 162 0.00240
467 Y 18(H ) 162 0.00561
468 Z 18(H ) 162 0.00122
469 X 18(H ) 163 0.00837
470 Y 18(H ) 163 0.00474
471 Z 18(H ) 163 0.01146
472 D 0 18(H ) 164 0.00016
473 D+1 18(H ) 164 0.00018
474 D-1 18(H ) 164 0.00066
475 D+2 18(H ) 164 0.00104
476 D-2 18(H ) 164 0.00074
477 S 19(H ) 165 0.28256
478 S 19(H ) 166 0.46804
479 S 19(H ) 167 0.11201
480 X 19(H ) 168 0.00239
481 Y 19(H ) 168 0.00579
482 Z 19(H ) 168 0.00123
483 X 19(H ) 169 0.00879
484 Y 19(H ) 169 0.00673
485 Z 19(H ) 169 0.01168
486 D 0 19(H ) 170 0.00017
487 D+1 19(H ) 170 0.00021
488 D-1 19(H ) 170 0.00065
489 D+2 19(H ) 170 0.00107
490 D-2 19(H ) 170 0.00073
491 S 20(H ) 171 0.28129
492 S 20(H ) 172 0.45693
493 S 20(H ) 173 0.12279
494 X 20(H ) 174 0.00265
495 Y 20(H ) 174 0.00536
496 Z 20(H ) 174 0.00118
497 X 20(H ) 175 0.00698
498 Y 20(H ) 175 0.00494
499 Z 20(H ) 175 0.01160
500 D 0 20(H ) 176 0.00013
501 D+1 20(H ) 176 0.00025
502 D-1 20(H ) 176 0.00057
503 D+2 20(H ) 176 0.00112
504 D-2 20(H ) 176 0.00059
505 S 21(H ) 177 0.28079
506 S 21(H ) 178 0.46241
507 S 21(H ) 179 0.12484
508 X 21(H ) 180 0.00255
509 Y 21(H ) 180 0.00548
510 Z 21(H ) 180 0.00121
511 X 21(H ) 181 0.00663
512 Y 21(H ) 181 0.00641
513 Z 21(H ) 181 0.01143
514 D 0 21(H ) 182 0.00015
515 D+1 21(H ) 182 0.00027
516 D-1 21(H ) 182 0.00058
517 D+2 21(H ) 182 0.00117
518 D-2 21(H ) 182 0.00061
519 S 22(H ) 183 0.28107
520 S 22(H ) 184 0.45598
521 S 22(H ) 185 0.12250
522 X 22(H ) 186 0.00693
523 Y 22(H ) 186 0.00108
524 Z 22(H ) 186 0.00118
525 X 22(H ) 187 0.00296
526 Y 22(H ) 187 0.00870
527 Z 22(H ) 187 0.01149
528 D 0 22(H ) 188 0.00013
529 D+1 22(H ) 188 0.00079
530 D-1 22(H ) 188 0.00002
531 D+2 22(H ) 188 0.00041
532 D-2 22(H ) 188 0.00129
533 S 23(H ) 189 0.28129
534 S 23(H ) 190 0.45693
535 S 23(H ) 191 0.12279
536 X 23(H ) 192 0.00265
537 Y 23(H ) 192 0.00536
538 Z 23(H ) 192 0.00118
539 X 23(H ) 193 0.00698
540 Y 23(H ) 193 0.00494
541 Z 23(H ) 193 0.01160
542 D 0 23(H ) 194 0.00013
543 D+1 23(H ) 194 0.00025
544 D-1 23(H ) 194 0.00057
545 D+2 23(H ) 194 0.00112
546 D-2 23(H ) 194 0.00059
547 S 24(H ) 195 0.28256
548 S 24(H ) 196 0.46803
549 S 24(H ) 197 0.11201
550 X 24(H ) 198 0.00239
551 Y 24(H ) 198 0.00579
552 Z 24(H ) 198 0.00123
553 X 24(H ) 199 0.00879
554 Y 24(H ) 199 0.00673
555 Z 24(H ) 199 0.01168
556 D 0 24(H ) 200 0.00017
557 D+1 24(H ) 200 0.00021
558 D-1 24(H ) 200 0.00065
559 D+2 24(H ) 200 0.00107
560 D-2 24(H ) 200 0.00073
Population of shells of basis functions:
Shell 1 Type: S in atom 1(C ) : 1.95966
Shell 2 Type: S in atom 1(C ) : 0.79462
Shell 3 Type: S in atom 1(C ) : 0.18769
Shell 4 Type: S in atom 1(C ) : 0.30446
Shell 5 Type: P in atom 1(C ) : 0.88596
Shell 6 Type: P in atom 1(C ) : 1.42694
Shell 7 Type: P in atom 1(C ) : 0.47512
Shell 8 Type: D in atom 1(C ) : 0.01912
Shell 9 Type: D in atom 1(C ) : 0.05976
Shell 10 Type: F in atom 1(C ) : 0.00896
Shell 11 Type: S in atom 2(C ) : 1.96004
Shell 12 Type: S in atom 2(C ) : 0.79742
Shell 13 Type: S in atom 2(C ) : 0.18873
Shell 14 Type: S in atom 2(C ) : 0.30588
Shell 15 Type: P in atom 2(C ) : 0.88493
Shell 16 Type: P in atom 2(C ) : 1.42579
Shell 17 Type: P in atom 2(C ) : 0.48437
Shell 18 Type: D in atom 2(C ) : 0.01885
Shell 19 Type: D in atom 2(C ) : 0.05847
Shell 20 Type: F in atom 2(C ) : 0.00907
Shell 21 Type: S in atom 3(C ) : 1.95963
Shell 22 Type: S in atom 3(C ) : 0.79313
Shell 23 Type: S in atom 3(C ) : 0.18660
Shell 24 Type: S in atom 3(C ) : 0.21447
Shell 25 Type: P in atom 3(C ) : 0.88131
Shell 26 Type: P in atom 3(C ) : 1.44024
Shell 27 Type: P in atom 3(C ) : 0.32693
Shell 28 Type: D in atom 3(C ) : 0.02213
Shell 29 Type: D in atom 3(C ) : 0.06328
Shell 30 Type: F in atom 3(C ) : 0.01179
Shell 31 Type: S in atom 4(C ) : 1.95983
Shell 32 Type: S in atom 4(C ) : 0.79241
Shell 33 Type: S in atom 4(C ) : 0.18671
Shell 34 Type: S in atom 4(C ) : 0.20764
Shell 35 Type: P in atom 4(C ) : 0.87733
Shell 36 Type: P in atom 4(C ) : 1.44191
Shell 37 Type: P in atom 4(C ) : 0.38854
Shell 38 Type: D in atom 4(C ) : 0.02132
Shell 39 Type: D in atom 4(C ) : 0.06296
Shell 40 Type: F in atom 4(C ) : 0.01147
Shell 41 Type: S in atom 5(C ) : 1.96004
Shell 42 Type: S in atom 5(C ) : 0.79632
Shell 43 Type: S in atom 5(C ) : 0.18845
Shell 44 Type: S in atom 5(C ) : 0.26405
Shell 45 Type: P in atom 5(C ) : 0.88570
Shell 46 Type: P in atom 5(C ) : 1.43190
Shell 47 Type: P in atom 5(C ) : 0.49587
Shell 48 Type: D in atom 5(C ) : 0.01876
Shell 49 Type: D in atom 5(C ) : 0.05878
Shell 50 Type: F in atom 5(C ) : 0.00904
Shell 51 Type: S in atom 6(C ) : 1.95970
Shell 52 Type: S in atom 6(C ) : 0.79504
Shell 53 Type: S in atom 6(C ) : 0.18776
Shell 54 Type: S in atom 6(C ) : 0.31832
Shell 55 Type: P in atom 6(C ) : 0.88501
Shell 56 Type: P in atom 6(C ) : 1.42594
Shell 57 Type: P in atom 6(C ) : 0.47112
Shell 58 Type: D in atom 6(C ) : 0.01912
Shell 59 Type: D in atom 6(C ) : 0.06071
Shell 60 Type: F in atom 6(C ) : 0.00898
Shell 61 Type: S in atom 7(C ) : 1.96005
Shell 62 Type: S in atom 7(C ) : 0.79735
Shell 63 Type: S in atom 7(C ) : 0.18854
Shell 64 Type: S in atom 7(C ) : 0.32110
Shell 65 Type: P in atom 7(C ) : 0.88600
Shell 66 Type: P in atom 7(C ) : 1.42725
Shell 67 Type: P in atom 7(C ) : 0.48331
Shell 68 Type: D in atom 7(C ) : 0.01897
Shell 69 Type: D in atom 7(C ) : 0.06020
Shell 70 Type: F in atom 7(C ) : 0.00896
Shell 71 Type: S in atom 8(C ) : 1.95983
Shell 72 Type: S in atom 8(C ) : 0.79241
Shell 73 Type: S in atom 8(C ) : 0.18671
Shell 74 Type: S in atom 8(C ) : 0.20764
Shell 75 Type: P in atom 8(C ) : 0.87733
Shell 76 Type: P in atom 8(C ) : 1.44191
Shell 77 Type: P in atom 8(C ) : 0.38854
Shell 78 Type: D in atom 8(C ) : 0.02132
Shell 79 Type: D in atom 8(C ) : 0.06296
Shell 80 Type: F in atom 8(C ) : 0.01147
Shell 81 Type: S in atom 9(C ) : 1.95963
Shell 82 Type: S in atom 9(C ) : 0.79313
Shell 83 Type: S in atom 9(C ) : 0.18660
Shell 84 Type: S in atom 9(C ) : 0.21447
Shell 85 Type: P in atom 9(C ) : 0.88131
Shell 86 Type: P in atom 9(C ) : 1.44024
Shell 87 Type: P in atom 9(C ) : 0.32693
Shell 88 Type: D in atom 9(C ) : 0.02213
Shell 89 Type: D in atom 9(C ) : 0.06328
Shell 90 Type: F in atom 9(C ) : 0.01179
Shell 91 Type: S in atom 10(C ) : 1.96005
Shell 92 Type: S in atom 10(C ) : 0.79735
Shell 93 Type: S in atom 10(C ) : 0.18854
Shell 94 Type: S in atom 10(C ) : 0.32110
Shell 95 Type: P in atom 10(C ) : 0.88600
Shell 96 Type: P in atom 10(C ) : 1.42725
Shell 97 Type: P in atom 10(C ) : 0.48331
Shell 98 Type: D in atom 10(C ) : 0.01897
Shell 99 Type: D in atom 10(C ) : 0.06020
Shell 100 Type: F in atom 10(C ) : 0.00896
Shell 101 Type: S in atom 11(C ) : 1.96004
Shell 102 Type: S in atom 11(C ) : 0.79742
Shell 103 Type: S in atom 11(C ) : 0.18873
Shell 104 Type: S in atom 11(C ) : 0.30588
Shell 105 Type: P in atom 11(C ) : 0.88493
Shell 106 Type: P in atom 11(C ) : 1.42579
Shell 107 Type: P in atom 11(C ) : 0.48437
Shell 108 Type: D in atom 11(C ) : 0.01885
Shell 109 Type: D in atom 11(C ) : 0.05847
Shell 110 Type: F in atom 11(C ) : 0.00907
Shell 111 Type: S in atom 12(H ) : 0.28089
Shell 112 Type: S in atom 12(H ) : 0.46378
Shell 113 Type: S in atom 12(H ) : 0.12345
Shell 114 Type: P in atom 12(H ) : 0.00923
Shell 115 Type: P in atom 12(H ) : 0.02457
Shell 116 Type: D in atom 12(H ) : 0.00278
Shell 117 Type: S in atom 13(C ) : 1.95966
Shell 118 Type: S in atom 13(C ) : 0.79462
Shell 119 Type: S in atom 13(C ) : 0.18769
Shell 120 Type: S in atom 13(C ) : 0.30446
Shell 121 Type: P in atom 13(C ) : 0.88596
Shell 122 Type: P in atom 13(C ) : 1.42694
Shell 123 Type: P in atom 13(C ) : 0.47512
Shell 124 Type: D in atom 13(C ) : 0.01912
Shell 125 Type: D in atom 13(C ) : 0.05976
Shell 126 Type: F in atom 13(C ) : 0.00896
Shell 127 Type: S in atom 14(C ) : 1.95970
Shell 128 Type: S in atom 14(C ) : 0.79504
Shell 129 Type: S in atom 14(C ) : 0.18776
Shell 130 Type: S in atom 14(C ) : 0.31832
Shell 131 Type: P in atom 14(C ) : 0.88501
Shell 132 Type: P in atom 14(C ) : 1.42594
Shell 133 Type: P in atom 14(C ) : 0.47112
Shell 134 Type: D in atom 14(C ) : 0.01912
Shell 135 Type: D in atom 14(C ) : 0.06071
Shell 136 Type: F in atom 14(C ) : 0.00898
Shell 137 Type: S in atom 15(C ) : 1.96004
Shell 138 Type: S in atom 15(C ) : 0.79632
Shell 139 Type: S in atom 15(C ) : 0.18845
Shell 140 Type: S in atom 15(C ) : 0.26405
Shell 141 Type: P in atom 15(C ) : 0.88570
Shell 142 Type: P in atom 15(C ) : 1.43190
Shell 143 Type: P in atom 15(C ) : 0.49587
Shell 144 Type: D in atom 15(C ) : 0.01876
Shell 145 Type: D in atom 15(C ) : 0.05878
Shell 146 Type: F in atom 15(C ) : 0.00904
Shell 147 Type: S in atom 16(H ) : 0.28079
Shell 148 Type: S in atom 16(H ) : 0.46241
Shell 149 Type: S in atom 16(H ) : 0.12484
Shell 150 Type: P in atom 16(H ) : 0.00924
Shell 151 Type: P in atom 16(H ) : 0.02447
Shell 152 Type: D in atom 16(H ) : 0.00278
Shell 153 Type: S in atom 17(H ) : 0.28107
Shell 154 Type: S in atom 17(H ) : 0.45598
Shell 155 Type: S in atom 17(H ) : 0.12250
Shell 156 Type: P in atom 17(H ) : 0.00920
Shell 157 Type: P in atom 17(H ) : 0.02315
Shell 158 Type: D in atom 17(H ) : 0.00265
Shell 159 Type: S in atom 18(H ) : 0.28089
Shell 160 Type: S in atom 18(H ) : 0.46378
Shell 161 Type: S in atom 18(H ) : 0.12345
Shell 162 Type: P in atom 18(H ) : 0.00923
Shell 163 Type: P in atom 18(H ) : 0.02457
Shell 164 Type: D in atom 18(H ) : 0.00278
Shell 165 Type: S in atom 19(H ) : 0.28256
Shell 166 Type: S in atom 19(H ) : 0.46804
Shell 167 Type: S in atom 19(H ) : 0.11201
Shell 168 Type: P in atom 19(H ) : 0.00941
Shell 169 Type: P in atom 19(H ) : 0.02721
Shell 170 Type: D in atom 19(H ) : 0.00283
Shell 171 Type: S in atom 20(H ) : 0.28129
Shell 172 Type: S in atom 20(H ) : 0.45693
Shell 173 Type: S in atom 20(H ) : 0.12279
Shell 174 Type: P in atom 20(H ) : 0.00920
Shell 175 Type: P in atom 20(H ) : 0.02352
Shell 176 Type: D in atom 20(H ) : 0.00266
Shell 177 Type: S in atom 21(H ) : 0.28079
Shell 178 Type: S in atom 21(H ) : 0.46241
Shell 179 Type: S in atom 21(H ) : 0.12484
Shell 180 Type: P in atom 21(H ) : 0.00924
Shell 181 Type: P in atom 21(H ) : 0.02447
Shell 182 Type: D in atom 21(H ) : 0.00278
Shell 183 Type: S in atom 22(H ) : 0.28107
Shell 184 Type: S in atom 22(H ) : 0.45598
Shell 185 Type: S in atom 22(H ) : 0.12250
Shell 186 Type: P in atom 22(H ) : 0.00920
Shell 187 Type: P in atom 22(H ) : 0.02315
Shell 188 Type: D in atom 22(H ) : 0.00265
Shell 189 Type: S in atom 23(H ) : 0.28129
Shell 190 Type: S in atom 23(H ) : 0.45693
Shell 191 Type: S in atom 23(H ) : 0.12279
Shell 192 Type: P in atom 23(H ) : 0.00920
Shell 193 Type: P in atom 23(H ) : 0.02352
Shell 194 Type: D in atom 23(H ) : 0.00266
Shell 195 Type: S in atom 24(H ) : 0.28256
Shell 196 Type: S in atom 24(H ) : 0.46803
Shell 197 Type: S in atom 24(H ) : 0.11201
Shell 198 Type: P in atom 24(H ) : 0.00941
Shell 199 Type: P in atom 24(H ) : 0.02721
Shell 200 Type: D in atom 24(H ) : 0.00283
Population of each type of angular moment orbitals:
Atom 1(C ) s: 3.2464 p: 2.7880 d: 0.0789 f: 0.0090 g: 0.0000 h: 0.0000
Atom 2(C ) s: 3.2521 p: 2.7951 d: 0.0773 f: 0.0091 g: 0.0000 h: 0.0000
Atom 3(C ) s: 3.1538 p: 2.6485 d: 0.0854 f: 0.0118 g: 0.0000 h: 0.0000
Atom 4(C ) s: 3.1466 p: 2.7078 d: 0.0843 f: 0.0115 g: 0.0000 h: 0.0000
Atom 5(C ) s: 3.2089 p: 2.8135 d: 0.0775 f: 0.0090 g: 0.0000 h: 0.0000
Atom 6(C ) s: 3.2608 p: 2.7821 d: 0.0798 f: 0.0090 g: 0.0000 h: 0.0000
Atom 7(C ) s: 3.2670 p: 2.7966 d: 0.0792 f: 0.0090 g: 0.0000 h: 0.0000
Atom 8(C ) s: 3.1466 p: 2.7078 d: 0.0843 f: 0.0115 g: 0.0000 h: 0.0000
Atom 9(C ) s: 3.1538 p: 2.6485 d: 0.0854 f: 0.0118 g: 0.0000 h: 0.0000
Atom 10(C ) s: 3.2670 p: 2.7966 d: 0.0792 f: 0.0090 g: 0.0000 h: 0.0000
Atom 11(C ) s: 3.2521 p: 2.7951 d: 0.0773 f: 0.0091 g: 0.0000 h: 0.0000
Atom 12(H ) s: 0.8681 p: 0.0338 d: 0.0028 f: 0.0000 g: 0.0000 h: 0.0000
Atom 13(C ) s: 3.2464 p: 2.7880 d: 0.0789 f: 0.0090 g: 0.0000 h: 0.0000
Atom 14(C ) s: 3.2608 p: 2.7821 d: 0.0798 f: 0.0090 g: 0.0000 h: 0.0000
Atom 15(C ) s: 3.2089 p: 2.8135 d: 0.0775 f: 0.0090 g: 0.0000 h: 0.0000
Atom 16(H ) s: 0.8680 p: 0.0337 d: 0.0028 f: 0.0000 g: 0.0000 h: 0.0000
Atom 17(H ) s: 0.8596 p: 0.0323 d: 0.0026 f: 0.0000 g: 0.0000 h: 0.0000
Atom 18(H ) s: 0.8681 p: 0.0338 d: 0.0028 f: 0.0000 g: 0.0000 h: 0.0000
Atom 19(H ) s: 0.8626 p: 0.0366 d: 0.0028 f: 0.0000 g: 0.0000 h: 0.0000
Atom 20(H ) s: 0.8610 p: 0.0327 d: 0.0027 f: 0.0000 g: 0.0000 h: 0.0000
Atom 21(H ) s: 0.8680 p: 0.0337 d: 0.0028 f: 0.0000 g: 0.0000 h: 0.0000
Atom 22(H ) s: 0.8596 p: 0.0323 d: 0.0026 f: 0.0000 g: 0.0000 h: 0.0000
Atom 23(H ) s: 0.8610 p: 0.0327 d: 0.0027 f: 0.0000 g: 0.0000 h: 0.0000
Atom 24(H ) s: 0.8626 p: 0.0366 d: 0.0028 f: 0.0000 g: 0.0000 h: 0.0000
Sum s: 53.7099 p: 39.0013 d: 1.1522 f: 0.1365 g: 0.0000 h: 0.0000
Population of atoms:
Atom 1(C ) Population: 6.12228799 Net charge: -0.12228799
Atom 2(C ) Population: 6.13353965 Net charge: -0.13353965
Atom 3(C ) Population: 5.89950181 Net charge: 0.10049819
Atom 4(C ) Population: 5.95012876 Net charge: 0.04987124
Atom 5(C ) Population: 6.10891415 Net charge: -0.10891415
Atom 6(C ) Population: 6.13168248 Net charge: -0.13168248
Atom 7(C ) Population: 6.15173431 Net charge: -0.15173431
Atom 8(C ) Population: 5.95012956 Net charge: 0.04987044
Atom 9(C ) Population: 5.89950300 Net charge: 0.10049700
Atom 10(C ) Population: 6.15173479 Net charge: -0.15173479
Atom 11(C ) Population: 6.13353940 Net charge: -0.13353940
Atom 12(H ) Population: 0.90469588 Net charge: 0.09530412
Atom 13(C ) Population: 6.12228756 Net charge: -0.12228756
Atom 14(C ) Population: 6.13168381 Net charge: -0.13168381
Atom 15(C ) Population: 6.10891156 Net charge: -0.10891156
Atom 16(H ) Population: 0.90452573 Net charge: 0.09547427
Atom 17(H ) Population: 0.89454864 Net charge: 0.10545136
Atom 18(H ) Population: 0.90469616 Net charge: 0.09530384
Atom 19(H ) Population: 0.90204728 Net charge: 0.09795272
Atom 20(H ) Population: 0.89639335 Net charge: 0.10360665
Atom 21(H ) Population: 0.90452570 Net charge: 0.09547430
Atom 22(H ) Population: 0.89454878 Net charge: 0.10545122
Atom 23(H ) Population: 0.89639318 Net charge: 0.10360682
Atom 24(H ) Population: 0.90204646 Net charge: 0.09795354
Total net charge: 0.00000001
If outputting atom coordinates with charges to pvtz_phenanthrene.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