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c2_naphthalene
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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: 19:50:13 )
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: -386.025558094298 Hartree, Virial ratio: 2.00678356
This is a restricted single-determinant wavefunction
Orbitals from 1 to 34 are occupied
Title line of this file: pvtz_naphthalene
Loaded pvtz_naphthalene.fchk successfully!
Formula: H8 C10
Molecule weight: 128.17088 Da
Point group: D2h
"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 1.95962
2 S 1(C ) 2 0.79445
3 S 1(C ) 3 0.18763
4 S 1(C ) 4 0.30803
5 X 1(C ) 5 0.32651
6 Y 1(C ) 5 0.32432
7 Z 1(C ) 5 0.23379
8 X 1(C ) 6 0.49851
9 Y 1(C ) 6 0.48495
10 Z 1(C ) 6 0.44354
11 X 1(C ) 7 0.11238
12 Y 1(C ) 7 0.08136
13 Z 1(C ) 7 0.28196
14 D 0 1(C ) 8 0.00209
15 D+1 1(C ) 8 0.00141
16 D-1 1(C ) 8 0.00210
17 D+2 1(C ) 8 0.00660
18 D-2 1(C ) 8 0.00681
19 D 0 1(C ) 9 0.00244
20 D+1 1(C ) 9 0.00865
21 D-1 1(C ) 9 0.01606
22 D+2 1(C ) 9 0.01427
23 D-2 1(C ) 9 0.01868
24 F 0 1(C ) 10 0.00137
25 F+1 1(C ) 10 0.00060
26 F-1 1(C ) 10 0.00068
27 F+2 1(C ) 10 0.00088
28 F-2 1(C ) 10 0.00062
29 F+3 1(C ) 10 0.00311
30 F-3 1(C ) 10 0.00166
31 S 2(C ) 11 1.96002
32 S 2(C ) 12 0.79720
33 S 2(C ) 13 0.18870
34 S 2(C ) 14 0.29692
35 X 2(C ) 15 0.33155
36 Y 2(C ) 15 0.31756
37 Z 2(C ) 15 0.23525
38 X 2(C ) 16 0.47463
39 Y 2(C ) 16 0.50584
40 Z 2(C ) 16 0.44495
41 X 2(C ) 17 0.06264
42 Y 2(C ) 17 0.13765
43 Z 2(C ) 17 0.28657
44 D 0 2(C ) 18 0.00207
45 D+1 2(C ) 18 0.00257
46 D-1 2(C ) 18 0.00081
47 D+2 2(C ) 18 0.00702
48 D-2 2(C ) 18 0.00631
49 D 0 2(C ) 19 0.00277
50 D+1 2(C ) 19 0.02133
51 D-1 2(C ) 19 0.00500
52 D+2 2(C ) 19 0.02115
53 D-2 2(C ) 19 0.00899
54 F 0 2(C ) 20 0.00134
55 F+1 2(C ) 20 0.00068
56 F-1 2(C ) 20 0.00060
57 F+2 2(C ) 20 0.00039
58 F-2 2(C ) 20 0.00102
59 F+3 2(C ) 20 0.00323
60 F-3 2(C ) 20 0.00168
61 S 3(C ) 21 1.95957
62 S 3(C ) 22 0.79286
63 S 3(C ) 23 0.18660
64 S 3(C ) 24 0.20503
65 X 3(C ) 25 0.32645
66 Y 3(C ) 25 0.32177
67 Z 3(C ) 25 0.23312
68 X 3(C ) 26 0.49229
69 Y 3(C ) 26 0.48899
70 Z 3(C ) 26 0.45737
71 X 3(C ) 27 0.05756
72 Y 3(C ) 27 0.05453
73 Z 3(C ) 27 0.22781
74 D 0 3(C ) 28 0.00218
75 D+1 3(C ) 28 0.00251
76 D-1 3(C ) 28 0.00198
77 D+2 3(C ) 28 0.00785
78 D-2 3(C ) 28 0.00755
79 D 0 3(C ) 29 0.00083
80 D+1 3(C ) 29 0.02155
81 D-1 3(C ) 29 0.01866
82 D+2 3(C ) 29 0.00825
83 D-2 3(C ) 29 0.01115
84 F 0 3(C ) 30 0.00176
85 F+1 3(C ) 30 0.00093
86 F-1 3(C ) 30 0.00081
87 F+2 3(C ) 30 0.00111
88 F-2 3(C ) 30 0.00085
89 F+3 3(C ) 30 0.00427
90 F-3 3(C ) 30 0.00202
91 S 4(C ) 31 1.95957
92 S 4(C ) 32 0.79286
93 S 4(C ) 33 0.18660
94 S 4(C ) 34 0.20502
95 X 4(C ) 35 0.32645
96 Y 4(C ) 35 0.32177
97 Z 4(C ) 35 0.23312
98 X 4(C ) 36 0.49229
99 Y 4(C ) 36 0.48899
100 Z 4(C ) 36 0.45737
101 X 4(C ) 37 0.05756
102 Y 4(C ) 37 0.05453
103 Z 4(C ) 37 0.22781
104 D 0 4(C ) 38 0.00218
105 D+1 4(C ) 38 0.00251
106 D-1 4(C ) 38 0.00198
107 D+2 4(C ) 38 0.00785
108 D-2 4(C ) 38 0.00755
109 D 0 4(C ) 39 0.00083
110 D+1 4(C ) 39 0.02155
111 D-1 4(C ) 39 0.01866
112 D+2 4(C ) 39 0.00825
113 D-2 4(C ) 39 0.01115
114 F 0 4(C ) 40 0.00176
115 F+1 4(C ) 40 0.00093
116 F-1 4(C ) 40 0.00081
117 F+2 4(C ) 40 0.00111
118 F-2 4(C ) 40 0.00085
119 F+3 4(C ) 40 0.00427
120 F-3 4(C ) 40 0.00202
121 S 5(C ) 41 1.96002
122 S 5(C ) 42 0.79720
123 S 5(C ) 43 0.18870
124 S 5(C ) 44 0.29692
125 X 5(C ) 45 0.33155
126 Y 5(C ) 45 0.31756
127 Z 5(C ) 45 0.23525
128 X 5(C ) 46 0.47463
129 Y 5(C ) 46 0.50584
130 Z 5(C ) 46 0.44494
131 X 5(C ) 47 0.06264
132 Y 5(C ) 47 0.13765
133 Z 5(C ) 47 0.28657
134 D 0 5(C ) 48 0.00207
135 D+1 5(C ) 48 0.00257
136 D-1 5(C ) 48 0.00081
137 D+2 5(C ) 48 0.00702
138 D-2 5(C ) 48 0.00631
139 D 0 5(C ) 49 0.00277
140 D+1 5(C ) 49 0.02133
141 D-1 5(C ) 49 0.00499
142 D+2 5(C ) 49 0.02115
143 D-2 5(C ) 49 0.00900
144 F 0 5(C ) 50 0.00134
145 F+1 5(C ) 50 0.00068
146 F-1 5(C ) 50 0.00060
147 F+2 5(C ) 50 0.00039
148 F-2 5(C ) 50 0.00102
149 F+3 5(C ) 50 0.00323
150 F-3 5(C ) 50 0.00168
151 S 6(C ) 51 1.95962
152 S 6(C ) 52 0.79445
153 S 6(C ) 53 0.18763
154 S 6(C ) 54 0.30803
155 X 6(C ) 55 0.32651
156 Y 6(C ) 55 0.32432
157 Z 6(C ) 55 0.23379
158 X 6(C ) 56 0.49851
159 Y 6(C ) 56 0.48495
160 Z 6(C ) 56 0.44354
161 X 6(C ) 57 0.11238
162 Y 6(C ) 57 0.08135
163 Z 6(C ) 57 0.28196
164 D 0 6(C ) 58 0.00209
165 D+1 6(C ) 58 0.00141
166 D-1 6(C ) 58 0.00210
167 D+2 6(C ) 58 0.00660
168 D-2 6(C ) 58 0.00681
169 D 0 6(C ) 59 0.00244
170 D+1 6(C ) 59 0.00865
171 D-1 6(C ) 59 0.01606
172 D+2 6(C ) 59 0.01427
173 D-2 6(C ) 59 0.01868
174 F 0 6(C ) 60 0.00137
175 F+1 6(C ) 60 0.00060
176 F-1 6(C ) 60 0.00068
177 F+2 6(C ) 60 0.00088
178 F-2 6(C ) 60 0.00062
179 F+3 6(C ) 60 0.00311
180 F-3 6(C ) 60 0.00166
181 S 7(H ) 61 0.28070
182 S 7(H ) 62 0.46304
183 S 7(H ) 63 0.12369
184 X 7(H ) 64 0.00108
185 Y 7(H ) 64 0.00693
186 Z 7(H ) 64 0.00121
187 X 7(H ) 65 0.00868
188 Y 7(H ) 65 0.00444
189 Z 7(H ) 65 0.01143
190 D 0 7(H ) 66 0.00015
191 D+1 7(H ) 66 0.00002
192 D-1 7(H ) 66 0.00082
193 D+2 7(H ) 66 0.00044
194 D-2 7(H ) 66 0.00133
195 S 8(H ) 67 0.28117
196 S 8(H ) 68 0.45616
197 S 8(H ) 69 0.12301
198 X 8(H ) 70 0.00548
199 Y 8(H ) 70 0.00253
200 Z 8(H ) 70 0.00119
201 X 8(H ) 71 0.00391
202 Y 8(H ) 71 0.00776
203 Z 8(H ) 71 0.01153
204 D 0 8(H ) 72 0.00013
205 D+1 8(H ) 72 0.00064
206 D-1 8(H ) 72 0.00019
207 D+2 8(H ) 72 0.00104
208 D-2 8(H ) 72 0.00067
209 S 9(H ) 73 0.28070
210 S 9(H ) 74 0.46304
211 S 9(H ) 75 0.12369
212 X 9(H ) 76 0.00108
213 Y 9(H ) 76 0.00693
214 Z 9(H ) 76 0.00121
215 X 9(H ) 77 0.00868
216 Y 9(H ) 77 0.00444
217 Z 9(H ) 77 0.01143
218 D 0 9(H ) 78 0.00015
219 D+1 9(H ) 78 0.00002
220 D-1 9(H ) 78 0.00082
221 D+2 9(H ) 78 0.00044
222 D-2 9(H ) 78 0.00133
223 S 10(C ) 79 1.96002
224 S 10(C ) 80 0.79720
225 S 10(C ) 81 0.18870
226 S 10(C ) 82 0.29692
227 X 10(C ) 83 0.33155
228 Y 10(C ) 83 0.31756
229 Z 10(C ) 83 0.23525
230 X 10(C ) 84 0.47463
231 Y 10(C ) 84 0.50583
232 Z 10(C ) 84 0.44494
233 X 10(C ) 85 0.06264
234 Y 10(C ) 85 0.13765
235 Z 10(C ) 85 0.28657
236 D 0 10(C ) 86 0.00207
237 D+1 10(C ) 86 0.00257
238 D-1 10(C ) 86 0.00081
239 D+2 10(C ) 86 0.00702
240 D-2 10(C ) 86 0.00631
241 D 0 10(C ) 87 0.00277
242 D+1 10(C ) 87 0.02133
243 D-1 10(C ) 87 0.00499
244 D+2 10(C ) 87 0.02115
245 D-2 10(C ) 87 0.00900
246 F 0 10(C ) 88 0.00134
247 F+1 10(C ) 88 0.00068
248 F-1 10(C ) 88 0.00060
249 F+2 10(C ) 88 0.00039
250 F-2 10(C ) 88 0.00102
251 F+3 10(C ) 88 0.00323
252 F-3 10(C ) 88 0.00168
253 S 11(C ) 89 1.96002
254 S 11(C ) 90 0.79720
255 S 11(C ) 91 0.18870
256 S 11(C ) 92 0.29693
257 X 11(C ) 93 0.33155
258 Y 11(C ) 93 0.31756
259 Z 11(C ) 93 0.23525
260 X 11(C ) 94 0.47463
261 Y 11(C ) 94 0.50584
262 Z 11(C ) 94 0.44495
263 X 11(C ) 95 0.06264
264 Y 11(C ) 95 0.13765
265 Z 11(C ) 95 0.28658
266 D 0 11(C ) 96 0.00207
267 D+1 11(C ) 96 0.00257
268 D-1 11(C ) 96 0.00081
269 D+2 11(C ) 96 0.00702
270 D-2 11(C ) 96 0.00631
271 D 0 11(C ) 97 0.00277
272 D+1 11(C ) 97 0.02133
273 D-1 11(C ) 97 0.00500
274 D+2 11(C ) 97 0.02115
275 D-2 11(C ) 97 0.00900
276 F 0 11(C ) 98 0.00134
277 F+1 11(C ) 98 0.00068
278 F-1 11(C ) 98 0.00060
279 F+2 11(C ) 98 0.00039
280 F-2 11(C ) 98 0.00102
281 F+3 11(C ) 98 0.00323
282 F-3 11(C ) 98 0.00168
283 S 12(H ) 99 0.28070
284 S 12(H ) 100 0.46304
285 S 12(H ) 101 0.12369
286 X 12(H ) 102 0.00108
287 Y 12(H ) 102 0.00693
288 Z 12(H ) 102 0.00121
289 X 12(H ) 103 0.00868
290 Y 12(H ) 103 0.00444
291 Z 12(H ) 103 0.01143
292 D 0 12(H ) 104 0.00015
293 D+1 12(H ) 104 0.00002
294 D-1 12(H ) 104 0.00082
295 D+2 12(H ) 104 0.00044
296 D-2 12(H ) 104 0.00133
297 S 13(H ) 105 0.28117
298 S 13(H ) 106 0.45616
299 S 13(H ) 107 0.12301
300 X 13(H ) 108 0.00548
301 Y 13(H ) 108 0.00253
302 Z 13(H ) 108 0.00119
303 X 13(H ) 109 0.00391
304 Y 13(H ) 109 0.00776
305 Z 13(H ) 109 0.01153
306 D 0 13(H ) 110 0.00013
307 D+1 13(H ) 110 0.00064
308 D-1 13(H ) 110 0.00019
309 D+2 13(H ) 110 0.00104
310 D-2 13(H ) 110 0.00067
311 S 14(C ) 111 1.95962
312 S 14(C ) 112 0.79445
313 S 14(C ) 113 0.18763
314 S 14(C ) 114 0.30802
315 X 14(C ) 115 0.32651
316 Y 14(C ) 115 0.32432
317 Z 14(C ) 115 0.23379
318 X 14(C ) 116 0.49851
319 Y 14(C ) 116 0.48495
320 Z 14(C ) 116 0.44354
321 X 14(C ) 117 0.11238
322 Y 14(C ) 117 0.08136
323 Z 14(C ) 117 0.28196
324 D 0 14(C ) 118 0.00209
325 D+1 14(C ) 118 0.00141
326 D-1 14(C ) 118 0.00210
327 D+2 14(C ) 118 0.00660
328 D-2 14(C ) 118 0.00681
329 D 0 14(C ) 119 0.00244
330 D+1 14(C ) 119 0.00865
331 D-1 14(C ) 119 0.01606
332 D+2 14(C ) 119 0.01427
333 D-2 14(C ) 119 0.01868
334 F 0 14(C ) 120 0.00137
335 F+1 14(C ) 120 0.00060
336 F-1 14(C ) 120 0.00068
337 F+2 14(C ) 120 0.00088
338 F-2 14(C ) 120 0.00062
339 F+3 14(C ) 120 0.00311
340 F-3 14(C ) 120 0.00166
341 S 15(C ) 121 1.95962
342 S 15(C ) 122 0.79445
343 S 15(C ) 123 0.18763
344 S 15(C ) 124 0.30803
345 X 15(C ) 125 0.32651
346 Y 15(C ) 125 0.32432
347 Z 15(C ) 125 0.23379
348 X 15(C ) 126 0.49851
349 Y 15(C ) 126 0.48495
350 Z 15(C ) 126 0.44354
351 X 15(C ) 127 0.11238
352 Y 15(C ) 127 0.08135
353 Z 15(C ) 127 0.28196
354 D 0 15(C ) 128 0.00209
355 D+1 15(C ) 128 0.00141
356 D-1 15(C ) 128 0.00210
357 D+2 15(C ) 128 0.00660
358 D-2 15(C ) 128 0.00681
359 D 0 15(C ) 129 0.00244
360 D+1 15(C ) 129 0.00865
361 D-1 15(C ) 129 0.01606
362 D+2 15(C ) 129 0.01427
363 D-2 15(C ) 129 0.01868
364 F 0 15(C ) 130 0.00137
365 F+1 15(C ) 130 0.00060
366 F-1 15(C ) 130 0.00068
367 F+2 15(C ) 130 0.00088
368 F-2 15(C ) 130 0.00062
369 F+3 15(C ) 130 0.00311
370 F-3 15(C ) 130 0.00166
371 S 16(H ) 131 0.28070
372 S 16(H ) 132 0.46304
373 S 16(H ) 133 0.12369
374 X 16(H ) 134 0.00108
375 Y 16(H ) 134 0.00693
376 Z 16(H ) 134 0.00121
377 X 16(H ) 135 0.00868
378 Y 16(H ) 135 0.00444
379 Z 16(H ) 135 0.01143
380 D 0 16(H ) 136 0.00015
381 D+1 16(H ) 136 0.00002
382 D-1 16(H ) 136 0.00082
383 D+2 16(H ) 136 0.00044
384 D-2 16(H ) 136 0.00133
385 S 17(H ) 137 0.28116
386 S 17(H ) 138 0.45616
387 S 17(H ) 139 0.12301
388 X 17(H ) 140 0.00548
389 Y 17(H ) 140 0.00253
390 Z 17(H ) 140 0.00119
391 X 17(H ) 141 0.00391
392 Y 17(H ) 141 0.00776
393 Z 17(H ) 141 0.01153
394 D 0 17(H ) 142 0.00013
395 D+1 17(H ) 142 0.00064
396 D-1 17(H ) 142 0.00019
397 D+2 17(H ) 142 0.00104
398 D-2 17(H ) 142 0.00067
399 S 18(H ) 143 0.28117
400 S 18(H ) 144 0.45616
401 S 18(H ) 145 0.12301
402 X 18(H ) 146 0.00548
403 Y 18(H ) 146 0.00253
404 Z 18(H ) 146 0.00119
405 X 18(H ) 147 0.00391
406 Y 18(H ) 147 0.00776
407 Z 18(H ) 147 0.01153
408 D 0 18(H ) 148 0.00013
409 D+1 18(H ) 148 0.00064
410 D-1 18(H ) 148 0.00019
411 D+2 18(H ) 148 0.00104
412 D-2 18(H ) 148 0.00067
Population of shells of basis functions:
Shell 1 Type: S in atom 1(C ) : 1.95962
Shell 2 Type: S in atom 1(C ) : 0.79445
Shell 3 Type: S in atom 1(C ) : 0.18763
Shell 4 Type: S in atom 1(C ) : 0.30803
Shell 5 Type: P in atom 1(C ) : 0.88462
Shell 6 Type: P in atom 1(C ) : 1.42701
Shell 7 Type: P in atom 1(C ) : 0.47570
Shell 8 Type: D in atom 1(C ) : 0.01902
Shell 9 Type: D in atom 1(C ) : 0.06010
Shell 10 Type: F in atom 1(C ) : 0.00893
Shell 11 Type: S in atom 2(C ) : 1.96002
Shell 12 Type: S in atom 2(C ) : 0.79720
Shell 13 Type: S in atom 2(C ) : 0.18870
Shell 14 Type: S in atom 2(C ) : 0.29692
Shell 15 Type: P in atom 2(C ) : 0.88436
Shell 16 Type: P in atom 2(C ) : 1.42541
Shell 17 Type: P in atom 2(C ) : 0.48687
Shell 18 Type: D in atom 2(C ) : 0.01878
Shell 19 Type: D in atom 2(C ) : 0.05924
Shell 20 Type: F in atom 2(C ) : 0.00894
Shell 21 Type: S in atom 3(C ) : 1.95957
Shell 22 Type: S in atom 3(C ) : 0.79286
Shell 23 Type: S in atom 3(C ) : 0.18660
Shell 24 Type: S in atom 3(C ) : 0.20503
Shell 25 Type: P in atom 3(C ) : 0.88134
Shell 26 Type: P in atom 3(C ) : 1.43865
Shell 27 Type: P in atom 3(C ) : 0.33990
Shell 28 Type: D in atom 3(C ) : 0.02207
Shell 29 Type: D in atom 3(C ) : 0.06045
Shell 30 Type: F in atom 3(C ) : 0.01175
Shell 31 Type: S in atom 4(C ) : 1.95957
Shell 32 Type: S in atom 4(C ) : 0.79286
Shell 33 Type: S in atom 4(C ) : 0.18660
Shell 34 Type: S in atom 4(C ) : 0.20502
Shell 35 Type: P in atom 4(C ) : 0.88134
Shell 36 Type: P in atom 4(C ) : 1.43865
Shell 37 Type: P in atom 4(C ) : 0.33990
Shell 38 Type: D in atom 4(C ) : 0.02207
Shell 39 Type: D in atom 4(C ) : 0.06045
Shell 40 Type: F in atom 4(C ) : 0.01175
Shell 41 Type: S in atom 5(C ) : 1.96002
Shell 42 Type: S in atom 5(C ) : 0.79720
Shell 43 Type: S in atom 5(C ) : 0.18870
Shell 44 Type: S in atom 5(C ) : 0.29692
Shell 45 Type: P in atom 5(C ) : 0.88436
Shell 46 Type: P in atom 5(C ) : 1.42541
Shell 47 Type: P in atom 5(C ) : 0.48687
Shell 48 Type: D in atom 5(C ) : 0.01878
Shell 49 Type: D in atom 5(C ) : 0.05924
Shell 50 Type: F in atom 5(C ) : 0.00894
Shell 51 Type: S in atom 6(C ) : 1.95962
Shell 52 Type: S in atom 6(C ) : 0.79445
Shell 53 Type: S in atom 6(C ) : 0.18763
Shell 54 Type: S in atom 6(C ) : 0.30803
Shell 55 Type: P in atom 6(C ) : 0.88462
Shell 56 Type: P in atom 6(C ) : 1.42701
Shell 57 Type: P in atom 6(C ) : 0.47569
Shell 58 Type: D in atom 6(C ) : 0.01902
Shell 59 Type: D in atom 6(C ) : 0.06010
Shell 60 Type: F in atom 6(C ) : 0.00893
Shell 61 Type: S in atom 7(H ) : 0.28070
Shell 62 Type: S in atom 7(H ) : 0.46304
Shell 63 Type: S in atom 7(H ) : 0.12369
Shell 64 Type: P in atom 7(H ) : 0.00922
Shell 65 Type: P in atom 7(H ) : 0.02454
Shell 66 Type: D in atom 7(H ) : 0.00276
Shell 67 Type: S in atom 8(H ) : 0.28117
Shell 68 Type: S in atom 8(H ) : 0.45616
Shell 69 Type: S in atom 8(H ) : 0.12301
Shell 70 Type: P in atom 8(H ) : 0.00920
Shell 71 Type: P in atom 8(H ) : 0.02320
Shell 72 Type: D in atom 8(H ) : 0.00266
Shell 73 Type: S in atom 9(H ) : 0.28070
Shell 74 Type: S in atom 9(H ) : 0.46304
Shell 75 Type: S in atom 9(H ) : 0.12369
Shell 76 Type: P in atom 9(H ) : 0.00922
Shell 77 Type: P in atom 9(H ) : 0.02454
Shell 78 Type: D in atom 9(H ) : 0.00276
Shell 79 Type: S in atom 10(C ) : 1.96002
Shell 80 Type: S in atom 10(C ) : 0.79720
Shell 81 Type: S in atom 10(C ) : 0.18870
Shell 82 Type: S in atom 10(C ) : 0.29692
Shell 83 Type: P in atom 10(C ) : 0.88436
Shell 84 Type: P in atom 10(C ) : 1.42540
Shell 85 Type: P in atom 10(C ) : 0.48687
Shell 86 Type: D in atom 10(C ) : 0.01878
Shell 87 Type: D in atom 10(C ) : 0.05924
Shell 88 Type: F in atom 10(C ) : 0.00894
Shell 89 Type: S in atom 11(C ) : 1.96002
Shell 90 Type: S in atom 11(C ) : 0.79720
Shell 91 Type: S in atom 11(C ) : 0.18870
Shell 92 Type: S in atom 11(C ) : 0.29693
Shell 93 Type: P in atom 11(C ) : 0.88436
Shell 94 Type: P in atom 11(C ) : 1.42541
Shell 95 Type: P in atom 11(C ) : 0.48687
Shell 96 Type: D in atom 11(C ) : 0.01878
Shell 97 Type: D in atom 11(C ) : 0.05924
Shell 98 Type: F in atom 11(C ) : 0.00894
Shell 99 Type: S in atom 12(H ) : 0.28070
Shell 100 Type: S in atom 12(H ) : 0.46304
Shell 101 Type: S in atom 12(H ) : 0.12369
Shell 102 Type: P in atom 12(H ) : 0.00922
Shell 103 Type: P in atom 12(H ) : 0.02454
Shell 104 Type: D in atom 12(H ) : 0.00276
Shell 105 Type: S in atom 13(H ) : 0.28117
Shell 106 Type: S in atom 13(H ) : 0.45616
Shell 107 Type: S in atom 13(H ) : 0.12301
Shell 108 Type: P in atom 13(H ) : 0.00920
Shell 109 Type: P in atom 13(H ) : 0.02320
Shell 110 Type: D in atom 13(H ) : 0.00266
Shell 111 Type: S in atom 14(C ) : 1.95962
Shell 112 Type: S in atom 14(C ) : 0.79445
Shell 113 Type: S in atom 14(C ) : 0.18763
Shell 114 Type: S in atom 14(C ) : 0.30802
Shell 115 Type: P in atom 14(C ) : 0.88462
Shell 116 Type: P in atom 14(C ) : 1.42700
Shell 117 Type: P in atom 14(C ) : 0.47569
Shell 118 Type: D in atom 14(C ) : 0.01902
Shell 119 Type: D in atom 14(C ) : 0.06010
Shell 120 Type: F in atom 14(C ) : 0.00893
Shell 121 Type: S in atom 15(C ) : 1.95962
Shell 122 Type: S in atom 15(C ) : 0.79445
Shell 123 Type: S in atom 15(C ) : 0.18763
Shell 124 Type: S in atom 15(C ) : 0.30803
Shell 125 Type: P in atom 15(C ) : 0.88462
Shell 126 Type: P in atom 15(C ) : 1.42700
Shell 127 Type: P in atom 15(C ) : 0.47569
Shell 128 Type: D in atom 15(C ) : 0.01902
Shell 129 Type: D in atom 15(C ) : 0.06010
Shell 130 Type: F in atom 15(C ) : 0.00893
Shell 131 Type: S in atom 16(H ) : 0.28070
Shell 132 Type: S in atom 16(H ) : 0.46304
Shell 133 Type: S in atom 16(H ) : 0.12369
Shell 134 Type: P in atom 16(H ) : 0.00922
Shell 135 Type: P in atom 16(H ) : 0.02454
Shell 136 Type: D in atom 16(H ) : 0.00276
Shell 137 Type: S in atom 17(H ) : 0.28116
Shell 138 Type: S in atom 17(H ) : 0.45616
Shell 139 Type: S in atom 17(H ) : 0.12301
Shell 140 Type: P in atom 17(H ) : 0.00920
Shell 141 Type: P in atom 17(H ) : 0.02320
Shell 142 Type: D in atom 17(H ) : 0.00266
Shell 143 Type: S in atom 18(H ) : 0.28117
Shell 144 Type: S in atom 18(H ) : 0.45616
Shell 145 Type: S in atom 18(H ) : 0.12301
Shell 146 Type: P in atom 18(H ) : 0.00920
Shell 147 Type: P in atom 18(H ) : 0.02320
Shell 148 Type: D in atom 18(H ) : 0.00266
Population of each type of angular moment orbitals:
Atom 1(C ) s: 3.2497 p: 2.7873 d: 0.0791 f: 0.0089 g: 0.0000 h: 0.0000
Atom 2(C ) s: 3.2429 p: 2.7966 d: 0.0780 f: 0.0089 g: 0.0000 h: 0.0000
Atom 3(C ) s: 3.1441 p: 2.6599 d: 0.0825 f: 0.0117 g: 0.0000 h: 0.0000
Atom 4(C ) s: 3.1441 p: 2.6599 d: 0.0825 f: 0.0117 g: 0.0000 h: 0.0000
Atom 5(C ) s: 3.2428 p: 2.7966 d: 0.0780 f: 0.0089 g: 0.0000 h: 0.0000
Atom 6(C ) s: 3.2497 p: 2.7873 d: 0.0791 f: 0.0089 g: 0.0000 h: 0.0000
Atom 7(H ) s: 0.8674 p: 0.0338 d: 0.0028 f: 0.0000 g: 0.0000 h: 0.0000
Atom 8(H ) s: 0.8603 p: 0.0324 d: 0.0027 f: 0.0000 g: 0.0000 h: 0.0000
Atom 9(H ) s: 0.8674 p: 0.0338 d: 0.0028 f: 0.0000 g: 0.0000 h: 0.0000
Atom 10(C ) s: 3.2428 p: 2.7966 d: 0.0780 f: 0.0089 g: 0.0000 h: 0.0000
Atom 11(C ) s: 3.2429 p: 2.7966 d: 0.0780 f: 0.0089 g: 0.0000 h: 0.0000
Atom 12(H ) s: 0.8674 p: 0.0338 d: 0.0028 f: 0.0000 g: 0.0000 h: 0.0000
Atom 13(H ) s: 0.8603 p: 0.0324 d: 0.0027 f: 0.0000 g: 0.0000 h: 0.0000
Atom 14(C ) s: 3.2497 p: 2.7873 d: 0.0791 f: 0.0089 g: 0.0000 h: 0.0000
Atom 15(C ) s: 3.2497 p: 2.7873 d: 0.0791 f: 0.0089 g: 0.0000 h: 0.0000
Atom 16(H ) s: 0.8674 p: 0.0338 d: 0.0028 f: 0.0000 g: 0.0000 h: 0.0000
Atom 17(H ) s: 0.8603 p: 0.0324 d: 0.0027 f: 0.0000 g: 0.0000 h: 0.0000
Atom 18(H ) s: 0.8603 p: 0.0324 d: 0.0027 f: 0.0000 g: 0.0000 h: 0.0000
Sum s: 39.1695 p: 27.9203 d: 0.8153 f: 0.0949 g: 0.0000 h: 0.0000
Population of atoms:
Atom 1(C ) Population: 6.12508273 Net charge: -0.12508273
Atom 2(C ) Population: 6.12644421 Net charge: -0.12644421
Atom 3(C ) Population: 5.89822655 Net charge: 0.10177345
Atom 4(C ) Population: 5.89822657 Net charge: 0.10177343
Atom 5(C ) Population: 6.12643294 Net charge: -0.12643294
Atom 6(C ) Population: 6.12508475 Net charge: -0.12508475
Atom 7(H ) Population: 0.90396396 Net charge: 0.09603604
Atom 8(H ) Population: 0.89540208 Net charge: 0.10459792
Atom 9(H ) Population: 0.90396351 Net charge: 0.09603649
Atom 10(C ) Population: 6.12642958 Net charge: -0.12642958
Atom 11(C ) Population: 6.12644691 Net charge: -0.12644691
Atom 12(H ) Population: 0.90396485 Net charge: 0.09603515
Atom 13(H ) Population: 0.89540216 Net charge: 0.10459784
Atom 14(C ) Population: 6.12507892 Net charge: -0.12507892
Atom 15(C ) Population: 6.12508328 Net charge: -0.12508328
Atom 16(H ) Population: 0.90396085 Net charge: 0.09603915
Atom 17(H ) Population: 0.89540317 Net charge: 0.10459683
Atom 18(H ) Population: 0.89540298 Net charge: 0.10459702
Total net charge: 0.00000001
If outputting atom coordinates with charges to pvtz_naphthalene.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