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c2_ph4linear
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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: 19:50:25 )
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: 120.0000 60.0000 60.0000
Net charge: 0.00000 Expected multiplicity: 1
Atoms: 30, Basis functions: 708, GTFs: 1140
Total energy: -693.395147114514 Hartree, Virial ratio: 2.00671064
This is a restricted single-determinant wavefunction
Orbitals from 1 to 60 are occupied
Title line of this file: pvtz_ph4linear
Loaded pvtz_ph4linear.fchk successfully!
Formula: H12 C18
Molecule weight: 228.28854 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 1.95964
2 S 1(C ) 2 0.79448
3 S 1(C ) 3 0.18772
4 S 1(C ) 4 0.31176
5 X 1(C ) 5 0.32868
6 Y 1(C ) 5 0.32130
7 Z 1(C ) 5 0.23416
8 X 1(C ) 6 0.49803
9 Y 1(C ) 6 0.48553
10 Z 1(C ) 6 0.44296
11 X 1(C ) 7 0.11348
12 Y 1(C ) 7 0.08202
13 Z 1(C ) 7 0.28307
14 D 0 1(C ) 8 0.00208
15 D+1 1(C ) 8 0.00146
16 D-1 1(C ) 8 0.00207
17 D+2 1(C ) 8 0.00661
18 D-2 1(C ) 8 0.00674
19 D 0 1(C ) 9 0.00243
20 D+1 1(C ) 9 0.00855
21 D-1 1(C ) 9 0.01613
22 D+2 1(C ) 9 0.01556
23 D-2 1(C ) 9 0.01759
24 F 0 1(C ) 10 0.00136
25 F+1 1(C ) 10 0.00059
26 F-1 1(C ) 10 0.00070
27 F+2 1(C ) 10 0.00082
28 F-2 1(C ) 10 0.00065
29 F+3 1(C ) 10 0.00308
30 F-3 1(C ) 10 0.00165
31 S 2(C ) 11 1.96000
32 S 2(C ) 12 0.79710
33 S 2(C ) 13 0.18867
34 S 2(C ) 14 0.28920
35 X 2(C ) 15 0.33083
36 Y 2(C ) 15 0.31749
37 Z 2(C ) 15 0.23566
38 X 2(C ) 16 0.47376
39 Y 2(C ) 16 0.50582
40 Z 2(C ) 16 0.44472
41 X 2(C ) 17 0.06433
42 Y 2(C ) 17 0.13855
43 Z 2(C ) 17 0.28418
44 D 0 2(C ) 18 0.00206
45 D+1 2(C ) 18 0.00264
46 D-1 2(C ) 18 0.00081
47 D+2 2(C ) 18 0.00699
48 D-2 2(C ) 18 0.00629
49 D 0 2(C ) 19 0.00276
50 D+1 2(C ) 19 0.02175
51 D-1 2(C ) 19 0.00501
52 D+2 2(C ) 19 0.02038
53 D-2 2(C ) 19 0.00953
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 0.00040
58 F-2 2(C ) 20 0.00096
59 F+3 2(C ) 20 0.00319
60 F-3 2(C ) 20 0.00168
61 S 3(C ) 21 1.95958
62 S 3(C ) 22 0.79299
63 S 3(C ) 23 0.18668
64 S 3(C ) 24 0.19732
65 X 3(C ) 25 0.32946
66 Y 3(C ) 25 0.31805
67 Z 3(C ) 25 0.23357
68 X 3(C ) 26 0.49270
69 Y 3(C ) 26 0.48956
70 Z 3(C ) 26 0.45697
71 X 3(C ) 27 0.05255
72 Y 3(C ) 27 0.06048
73 Z 3(C ) 27 0.22971
74 D 0 3(C ) 28 0.00218
75 D+1 3(C ) 28 0.00266
76 D-1 3(C ) 28 0.00198
77 D+2 3(C ) 28 0.00782
78 D-2 3(C ) 28 0.00749
79 D 0 3(C ) 29 0.00081
80 D+1 3(C ) 29 0.02217
81 D-1 3(C ) 29 0.01864
82 D+2 3(C ) 29 0.01024
83 D-2 3(C ) 29 0.01101
84 F 0 3(C ) 30 0.00176
85 F+1 3(C ) 30 0.00091
86 F-1 3(C ) 30 0.00083
87 F+2 3(C ) 30 0.00104
88 F-2 3(C ) 30 0.00092
89 F+3 3(C ) 30 0.00424
90 F-3 3(C ) 30 0.00200
91 S 4(C ) 31 1.95958
92 S 4(C ) 32 0.79299
93 S 4(C ) 33 0.18668
94 S 4(C ) 34 0.19732
95 X 4(C ) 35 0.32946
96 Y 4(C ) 35 0.31805
97 Z 4(C ) 35 0.23357
98 X 4(C ) 36 0.49270
99 Y 4(C ) 36 0.48956
100 Z 4(C ) 36 0.45697
101 X 4(C ) 37 0.05255
102 Y 4(C ) 37 0.06048
103 Z 4(C ) 37 0.22971
104 D 0 4(C ) 38 0.00218
105 D+1 4(C ) 38 0.00266
106 D-1 4(C ) 38 0.00198
107 D+2 4(C ) 38 0.00782
108 D-2 4(C ) 38 0.00749
109 D 0 4(C ) 39 0.00081
110 D+1 4(C ) 39 0.02217
111 D-1 4(C ) 39 0.01864
112 D+2 4(C ) 39 0.01024
113 D-2 4(C ) 39 0.01101
114 F 0 4(C ) 40 0.00176
115 F+1 4(C ) 40 0.00091
116 F-1 4(C ) 40 0.00083
117 F+2 4(C ) 40 0.00104
118 F-2 4(C ) 40 0.00092
119 F+3 4(C ) 40 0.00424
120 F-3 4(C ) 40 0.00200
121 S 5(C ) 41 1.96000
122 S 5(C ) 42 0.79710
123 S 5(C ) 43 0.18867
124 S 5(C ) 44 0.28920
125 X 5(C ) 45 0.33083
126 Y 5(C ) 45 0.31749
127 Z 5(C ) 45 0.23566
128 X 5(C ) 46 0.47376
129 Y 5(C ) 46 0.50582
130 Z 5(C ) 46 0.44472
131 X 5(C ) 47 0.06433
132 Y 5(C ) 47 0.13855
133 Z 5(C ) 47 0.28418
134 D 0 5(C ) 48 0.00206
135 D+1 5(C ) 48 0.00264
136 D-1 5(C ) 48 0.00081
137 D+2 5(C ) 48 0.00699
138 D-2 5(C ) 48 0.00629
139 D 0 5(C ) 49 0.00276
140 D+1 5(C ) 49 0.02175
141 D-1 5(C ) 49 0.00501
142 D+2 5(C ) 49 0.02038
143 D-2 5(C ) 49 0.00953
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 0.00040
148 F-2 5(C ) 50 0.00096
149 F+3 5(C ) 50 0.00319
150 F-3 5(C ) 50 0.00168
151 S 6(C ) 51 1.95964
152 S 6(C ) 52 0.79448
153 S 6(C ) 53 0.18772
154 S 6(C ) 54 0.31176
155 X 6(C ) 55 0.32868
156 Y 6(C ) 55 0.32130
157 Z 6(C ) 55 0.23416
158 X 6(C ) 56 0.49803
159 Y 6(C ) 56 0.48553
160 Z 6(C ) 56 0.44296
161 X 6(C ) 57 0.11348
162 Y 6(C ) 57 0.08202
163 Z 6(C ) 57 0.28307
164 D 0 6(C ) 58 0.00208
165 D+1 6(C ) 58 0.00146
166 D-1 6(C ) 58 0.00207
167 D+2 6(C ) 58 0.00661
168 D-2 6(C ) 58 0.00674
169 D 0 6(C ) 59 0.00243
170 D+1 6(C ) 59 0.00855
171 D-1 6(C ) 59 0.01613
172 D+2 6(C ) 59 0.01556
173 D-2 6(C ) 59 0.01759
174 F 0 6(C ) 60 0.00136
175 F+1 6(C ) 60 0.00059
176 F-1 6(C ) 60 0.00070
177 F+2 6(C ) 60 0.00082
178 F-2 6(C ) 60 0.00065
179 F+3 6(C ) 60 0.00308
180 F-3 6(C ) 60 0.00165
181 S 7(C ) 61 1.96047
182 S 7(C ) 62 0.79956
183 S 7(C ) 63 0.18933
184 S 7(C ) 64 0.34799
185 X 7(C ) 65 0.33056
186 Y 7(C ) 65 0.31542
187 Z 7(C ) 65 0.23847
188 X 7(C ) 66 0.47686
189 Y 7(C ) 66 0.50604
190 Z 7(C ) 66 0.44831
191 X 7(C ) 67 0.05950
192 Y 7(C ) 67 0.14595
193 Z 7(C ) 67 0.29420
194 D 0 7(C ) 68 0.00205
195 D+1 7(C ) 68 0.00255
196 D-1 7(C ) 68 0.00072
197 D+2 7(C ) 68 0.00693
198 D-2 7(C ) 68 0.00623
199 D 0 7(C ) 69 0.00345
200 D+1 7(C ) 69 0.02374
201 D-1 7(C ) 69 0.00496
202 D+2 7(C ) 69 0.01699
203 D-2 7(C ) 69 0.01144
204 F 0 7(C ) 70 0.00130
205 F+1 7(C ) 70 0.00071
206 F-1 7(C ) 70 0.00059
207 F+2 7(C ) 70 0.00046
208 F-2 7(C ) 70 0.00086
209 F+3 7(C ) 70 0.00338
210 F-3 7(C ) 70 0.00171
211 S 8(C ) 71 1.96047
212 S 8(C ) 72 0.79955
213 S 8(C ) 73 0.18933
214 S 8(C ) 74 0.34799
215 X 8(C ) 75 0.33056
216 Y 8(C ) 75 0.31541
217 Z 8(C ) 75 0.23847
218 X 8(C ) 76 0.47686
219 Y 8(C ) 76 0.50604
220 Z 8(C ) 76 0.44831
221 X 8(C ) 77 0.05950
222 Y 8(C ) 77 0.14595
223 Z 8(C ) 77 0.29420
224 D 0 8(C ) 78 0.00205
225 D+1 8(C ) 78 0.00255
226 D-1 8(C ) 78 0.00072
227 D+2 8(C ) 78 0.00693
228 D-2 8(C ) 78 0.00623
229 D 0 8(C ) 79 0.00345
230 D+1 8(C ) 79 0.02374
231 D-1 8(C ) 79 0.00496
232 D+2 8(C ) 79 0.01699
233 D-2 8(C ) 79 0.01144
234 F 0 8(C ) 80 0.00130
235 F+1 8(C ) 80 0.00071
236 F-1 8(C ) 80 0.00059
237 F+2 8(C ) 80 0.00046
238 F-2 8(C ) 80 0.00086
239 F+3 8(C ) 80 0.00338
240 F-3 8(C ) 80 0.00171
241 S 9(C ) 81 1.95959
242 S 9(C ) 82 0.79309
243 S 9(C ) 83 0.18660
244 S 9(C ) 84 0.19378
245 X 9(C ) 85 0.33017
246 Y 9(C ) 85 0.31809
247 Z 9(C ) 85 0.23360
248 X 9(C ) 86 0.49322
249 Y 9(C ) 86 0.49064
250 Z 9(C ) 86 0.45771
251 X 9(C ) 87 0.04007
252 Y 9(C ) 87 0.06437
253 Z 9(C ) 87 0.22976
254 D 0 9(C ) 88 0.00219
255 D+1 9(C ) 88 0.00273
256 D-1 9(C ) 88 0.00200
257 D+2 9(C ) 88 0.00784
258 D-2 9(C ) 88 0.00750
259 D 0 9(C ) 89 0.00090
260 D+1 9(C ) 89 0.02268
261 D-1 9(C ) 89 0.01870
262 D+2 9(C ) 89 0.01117
263 D-2 9(C ) 89 0.01137
264 F 0 9(C ) 90 0.00177
265 F+1 9(C ) 90 0.00091
266 F-1 9(C ) 90 0.00084
267 F+2 9(C ) 90 0.00103
268 F-2 9(C ) 90 0.00096
269 F+3 9(C ) 90 0.00428
270 F-3 9(C ) 90 0.00199
271 S 10(C ) 91 1.95959
272 S 10(C ) 92 0.79309
273 S 10(C ) 93 0.18660
274 S 10(C ) 94 0.19378
275 X 10(C ) 95 0.33017
276 Y 10(C ) 95 0.31809
277 Z 10(C ) 95 0.23360
278 X 10(C ) 96 0.49322
279 Y 10(C ) 96 0.49064
280 Z 10(C ) 96 0.45771
281 X 10(C ) 97 0.04007
282 Y 10(C ) 97 0.06437
283 Z 10(C ) 97 0.22976
284 D 0 10(C ) 98 0.00219
285 D+1 10(C ) 98 0.00273
286 D-1 10(C ) 98 0.00200
287 D+2 10(C ) 98 0.00784
288 D-2 10(C ) 98 0.00750
289 D 0 10(C ) 99 0.00090
290 D+1 10(C ) 99 0.02268
291 D-1 10(C ) 99 0.01870
292 D+2 10(C ) 99 0.01117
293 D-2 10(C ) 99 0.01137
294 F 0 10(C ) 100 0.00177
295 F+1 10(C ) 100 0.00091
296 F-1 10(C ) 100 0.00084
297 F+2 10(C ) 100 0.00103
298 F-2 10(C ) 100 0.00096
299 F+3 10(C ) 100 0.00428
300 F-3 10(C ) 100 0.00199
301 S 11(C ) 101 1.96047
302 S 11(C ) 102 0.79956
303 S 11(C ) 103 0.18933
304 S 11(C ) 104 0.34798
305 X 11(C ) 105 0.33056
306 Y 11(C ) 105 0.31541
307 Z 11(C ) 105 0.23847
308 X 11(C ) 106 0.47686
309 Y 11(C ) 106 0.50604
310 Z 11(C ) 106 0.44831
311 X 11(C ) 107 0.05950
312 Y 11(C ) 107 0.14595
313 Z 11(C ) 107 0.29420
314 D 0 11(C ) 108 0.00205
315 D+1 11(C ) 108 0.00255
316 D-1 11(C ) 108 0.00072
317 D+2 11(C ) 108 0.00693
318 D-2 11(C ) 108 0.00623
319 D 0 11(C ) 109 0.00345
320 D+1 11(C ) 109 0.02374
321 D-1 11(C ) 109 0.00496
322 D+2 11(C ) 109 0.01699
323 D-2 11(C ) 109 0.01144
324 F 0 11(C ) 110 0.00130
325 F+1 11(C ) 110 0.00071
326 F-1 11(C ) 110 0.00059
327 F+2 11(C ) 110 0.00046
328 F-2 11(C ) 110 0.00086
329 F+3 11(C ) 110 0.00338
330 F-3 11(C ) 110 0.00171
331 S 12(H ) 111 0.28023
332 S 12(H ) 112 0.46773
333 S 12(H ) 113 0.12692
334 X 12(H ) 114 0.00107
335 Y 12(H ) 114 0.00695
336 Z 12(H ) 114 0.00127
337 X 12(H ) 115 0.00891
338 Y 12(H ) 115 0.00506
339 Z 12(H ) 115 0.01157
340 D 0 12(H ) 116 0.00018
341 D+1 12(H ) 116 0.00002
342 D-1 12(H ) 116 0.00086
343 D+2 12(H ) 116 0.00046
344 D-2 12(H ) 116 0.00137
345 S 13(C ) 117 1.95958
346 S 13(C ) 118 0.79299
347 S 13(C ) 119 0.18668
348 S 13(C ) 120 0.19731
349 X 13(C ) 121 0.32947
350 Y 13(C ) 121 0.31805
351 Z 13(C ) 121 0.23357
352 X 13(C ) 122 0.49269
353 Y 13(C ) 122 0.48956
354 Z 13(C ) 122 0.45697
355 X 13(C ) 123 0.05254
356 Y 13(C ) 123 0.06049
357 Z 13(C ) 123 0.22971
358 D 0 13(C ) 124 0.00218
359 D+1 13(C ) 124 0.00266
360 D-1 13(C ) 124 0.00198
361 D+2 13(C ) 124 0.00782
362 D-2 13(C ) 124 0.00749
363 D 0 13(C ) 125 0.00080
364 D+1 13(C ) 125 0.02217
365 D-1 13(C ) 125 0.01864
366 D+2 13(C ) 125 0.01024
367 D-2 13(C ) 125 0.01101
368 F 0 13(C ) 126 0.00176
369 F+1 13(C ) 126 0.00091
370 F-1 13(C ) 126 0.00083
371 F+2 13(C ) 126 0.00104
372 F-2 13(C ) 126 0.00092
373 F+3 13(C ) 126 0.00424
374 F-3 13(C ) 126 0.00200
375 S 14(C ) 127 1.96047
376 S 14(C ) 128 0.79956
377 S 14(C ) 129 0.18933
378 S 14(C ) 130 0.34799
379 X 14(C ) 131 0.33056
380 Y 14(C ) 131 0.31541
381 Z 14(C ) 131 0.23847
382 X 14(C ) 132 0.47686
383 Y 14(C ) 132 0.50604
384 Z 14(C ) 132 0.44831
385 X 14(C ) 133 0.05950
386 Y 14(C ) 133 0.14595
387 Z 14(C ) 133 0.29420
388 D 0 14(C ) 134 0.00205
389 D+1 14(C ) 134 0.00255
390 D-1 14(C ) 134 0.00072
391 D+2 14(C ) 134 0.00693
392 D-2 14(C ) 134 0.00623
393 D 0 14(C ) 135 0.00345
394 D+1 14(C ) 135 0.02374
395 D-1 14(C ) 135 0.00496
396 D+2 14(C ) 135 0.01699
397 D-2 14(C ) 135 0.01144
398 F 0 14(C ) 136 0.00130
399 F+1 14(C ) 136 0.00071
400 F-1 14(C ) 136 0.00059
401 F+2 14(C ) 136 0.00046
402 F-2 14(C ) 136 0.00086
403 F+3 14(C ) 136 0.00338
404 F-3 14(C ) 136 0.00171
405 S 15(H ) 137 0.28023
406 S 15(H ) 138 0.46773
407 S 15(H ) 139 0.12692
408 X 15(H ) 140 0.00107
409 Y 15(H ) 140 0.00695
410 Z 15(H ) 140 0.00128
411 X 15(H ) 141 0.00891
412 Y 15(H ) 141 0.00506
413 Z 15(H ) 141 0.01157
414 D 0 15(H ) 142 0.00018
415 D+1 15(H ) 142 0.00002
416 D-1 15(H ) 142 0.00086
417 D+2 15(H ) 142 0.00046
418 D-2 15(H ) 142 0.00137
419 S 16(H ) 143 0.28111
420 S 16(H ) 144 0.45628
421 S 16(H ) 145 0.12225
422 X 16(H ) 146 0.00551
423 Y 16(H ) 146 0.00252
424 Z 16(H ) 146 0.00120
425 X 16(H ) 147 0.00367
426 Y 16(H ) 147 0.00814
427 Z 16(H ) 147 0.01156
428 D 0 16(H ) 148 0.00013
429 D+1 16(H ) 148 0.00066
430 D-1 16(H ) 148 0.00017
431 D+2 16(H ) 148 0.00102
432 D-2 16(H ) 148 0.00069
433 S 17(H ) 149 0.28064
434 S 17(H ) 150 0.46280
435 S 17(H ) 151 0.12236
436 X 17(H ) 152 0.00108
437 Y 17(H ) 152 0.00694
438 Z 17(H ) 152 0.00121
439 X 17(H ) 153 0.00857
440 Y 17(H ) 153 0.00457
441 Z 17(H ) 153 0.01145
442 D 0 17(H ) 154 0.00016
443 D+1 17(H ) 154 0.00002
444 D-1 17(H ) 154 0.00082
445 D+2 17(H ) 154 0.00044
446 D-2 17(H ) 154 0.00132
447 S 18(H ) 155 0.28064
448 S 18(H ) 156 0.46280
449 S 18(H ) 157 0.12236
450 X 18(H ) 158 0.00108
451 Y 18(H ) 158 0.00694
452 Z 18(H ) 158 0.00121
453 X 18(H ) 159 0.00857
454 Y 18(H ) 159 0.00457
455 Z 18(H ) 159 0.01145
456 D 0 18(H ) 160 0.00016
457 D+1 18(H ) 160 0.00002
458 D-1 18(H ) 160 0.00082
459 D+2 18(H ) 160 0.00044
460 D-2 18(H ) 160 0.00132
461 S 19(H ) 161 0.28111
462 S 19(H ) 162 0.45628
463 S 19(H ) 163 0.12225
464 X 19(H ) 164 0.00551
465 Y 19(H ) 164 0.00252
466 Z 19(H ) 164 0.00120
467 X 19(H ) 165 0.00367
468 Y 19(H ) 165 0.00814
469 Z 19(H ) 165 0.01156
470 D 0 19(H ) 166 0.00013
471 D+1 19(H ) 166 0.00066
472 D-1 19(H ) 166 0.00017
473 D+2 19(H ) 166 0.00102
474 D-2 19(H ) 166 0.00069
475 S 20(H ) 167 0.28023
476 S 20(H ) 168 0.46773
477 S 20(H ) 169 0.12692
478 X 20(H ) 170 0.00107
479 Y 20(H ) 170 0.00695
480 Z 20(H ) 170 0.00128
481 X 20(H ) 171 0.00891
482 Y 20(H ) 171 0.00506
483 Z 20(H ) 171 0.01157
484 D 0 20(H ) 172 0.00018
485 D+1 20(H ) 172 0.00002
486 D-1 20(H ) 172 0.00086
487 D+2 20(H ) 172 0.00046
488 D-2 20(H ) 172 0.00137
489 S 21(H ) 173 0.28023
490 S 21(H ) 174 0.46773
491 S 21(H ) 175 0.12692
492 X 21(H ) 176 0.00107
493 Y 21(H ) 176 0.00695
494 Z 21(H ) 176 0.00128
495 X 21(H ) 177 0.00891
496 Y 21(H ) 177 0.00506
497 Z 21(H ) 177 0.01157
498 D 0 21(H ) 178 0.00018
499 D+1 21(H ) 178 0.00002
500 D-1 21(H ) 178 0.00086
501 D+2 21(H ) 178 0.00046
502 D-2 21(H ) 178 0.00137
503 S 22(C ) 179 1.95958
504 S 22(C ) 180 0.79299
505 S 22(C ) 181 0.18668
506 S 22(C ) 182 0.19731
507 X 22(C ) 183 0.32947
508 Y 22(C ) 183 0.31805
509 Z 22(C ) 183 0.23357
510 X 22(C ) 184 0.49269
511 Y 22(C ) 184 0.48956
512 Z 22(C ) 184 0.45697
513 X 22(C ) 185 0.05254
514 Y 22(C ) 185 0.06049
515 Z 22(C ) 185 0.22971
516 D 0 22(C ) 186 0.00218
517 D+1 22(C ) 186 0.00266
518 D-1 22(C ) 186 0.00198
519 D+2 22(C ) 186 0.00782
520 D-2 22(C ) 186 0.00749
521 D 0 22(C ) 187 0.00080
522 D+1 22(C ) 187 0.02217
523 D-1 22(C ) 187 0.01864
524 D+2 22(C ) 187 0.01024
525 D-2 22(C ) 187 0.01101
526 F 0 22(C ) 188 0.00176
527 F+1 22(C ) 188 0.00091
528 F-1 22(C ) 188 0.00083
529 F+2 22(C ) 188 0.00104
530 F-2 22(C ) 188 0.00092
531 F+3 22(C ) 188 0.00424
532 F-3 22(C ) 188 0.00200
533 S 23(C ) 189 1.96000
534 S 23(C ) 190 0.79710
535 S 23(C ) 191 0.18868
536 S 23(C ) 192 0.28920
537 X 23(C ) 193 0.33084
538 Y 23(C ) 193 0.31749
539 Z 23(C ) 193 0.23566
540 X 23(C ) 194 0.47376
541 Y 23(C ) 194 0.50582
542 Z 23(C ) 194 0.44472
543 X 23(C ) 195 0.06433
544 Y 23(C ) 195 0.13855
545 Z 23(C ) 195 0.28418
546 D 0 23(C ) 196 0.00206
547 D+1 23(C ) 196 0.00264
548 D-1 23(C ) 196 0.00081
549 D+2 23(C ) 196 0.00699
550 D-2 23(C ) 196 0.00629
551 D 0 23(C ) 197 0.00276
552 D+1 23(C ) 197 0.02175
553 D-1 23(C ) 197 0.00501
554 D+2 23(C ) 197 0.02038
555 D-2 23(C ) 197 0.00953
556 F 0 23(C ) 198 0.00134
557 F+1 23(C ) 198 0.00068
558 F-1 23(C ) 198 0.00060
559 F+2 23(C ) 198 0.00040
560 F-2 23(C ) 198 0.00096
561 F+3 23(C ) 198 0.00319
562 F-3 23(C ) 198 0.00168
563 S 24(C ) 199 1.95964
564 S 24(C ) 200 0.79448
565 S 24(C ) 201 0.18772
566 S 24(C ) 202 0.31176
567 X 24(C ) 203 0.32867
568 Y 24(C ) 203 0.32131
569 Z 24(C ) 203 0.23415
570 X 24(C ) 204 0.49803
571 Y 24(C ) 204 0.48553
572 Z 24(C ) 204 0.44296
573 X 24(C ) 205 0.11349
574 Y 24(C ) 205 0.08202
575 Z 24(C ) 205 0.28307
576 D 0 24(C ) 206 0.00208
577 D+1 24(C ) 206 0.00146
578 D-1 24(C ) 206 0.00207
579 D+2 24(C ) 206 0.00661
580 D-2 24(C ) 206 0.00674
581 D 0 24(C ) 207 0.00243
582 D+1 24(C ) 207 0.00855
583 D-1 24(C ) 207 0.01613
584 D+2 24(C ) 207 0.01555
585 D-2 24(C ) 207 0.01760
586 F 0 24(C ) 208 0.00136
587 F+1 24(C ) 208 0.00059
588 F-1 24(C ) 208 0.00070
589 F+2 24(C ) 208 0.00082
590 F-2 24(C ) 208 0.00065
591 F+3 24(C ) 208 0.00308
592 F-3 24(C ) 208 0.00165
593 S 25(H ) 209 0.28064
594 S 25(H ) 210 0.46280
595 S 25(H ) 211 0.12236
596 X 25(H ) 212 0.00108
597 Y 25(H ) 212 0.00694
598 Z 25(H ) 212 0.00121
599 X 25(H ) 213 0.00857
600 Y 25(H ) 213 0.00457
601 Z 25(H ) 213 0.01145
602 D 0 25(H ) 214 0.00016
603 D+1 25(H ) 214 0.00002
604 D-1 25(H ) 214 0.00082
605 D+2 25(H ) 214 0.00044
606 D-2 25(H ) 214 0.00132
607 S 26(C ) 215 1.96000
608 S 26(C ) 216 0.79710
609 S 26(C ) 217 0.18868
610 S 26(C ) 218 0.28920
611 X 26(C ) 219 0.33084
612 Y 26(C ) 219 0.31749
613 Z 26(C ) 219 0.23566
614 X 26(C ) 220 0.47376
615 Y 26(C ) 220 0.50582
616 Z 26(C ) 220 0.44472
617 X 26(C ) 221 0.06433
618 Y 26(C ) 221 0.13855
619 Z 26(C ) 221 0.28418
620 D 0 26(C ) 222 0.00206
621 D+1 26(C ) 222 0.00264
622 D-1 26(C ) 222 0.00081
623 D+2 26(C ) 222 0.00699
624 D-2 26(C ) 222 0.00629
625 D 0 26(C ) 223 0.00276
626 D+1 26(C ) 223 0.02175
627 D-1 26(C ) 223 0.00501
628 D+2 26(C ) 223 0.02038
629 D-2 26(C ) 223 0.00953
630 F 0 26(C ) 224 0.00134
631 F+1 26(C ) 224 0.00068
632 F-1 26(C ) 224 0.00060
633 F+2 26(C ) 224 0.00040
634 F-2 26(C ) 224 0.00096
635 F+3 26(C ) 224 0.00319
636 F-3 26(C ) 224 0.00168
637 S 27(C ) 225 1.95964
638 S 27(C ) 226 0.79448
639 S 27(C ) 227 0.18772
640 S 27(C ) 228 0.31176
641 X 27(C ) 229 0.32867
642 Y 27(C ) 229 0.32131
643 Z 27(C ) 229 0.23415
644 X 27(C ) 230 0.49803
645 Y 27(C ) 230 0.48553
646 Z 27(C ) 230 0.44296
647 X 27(C ) 231 0.11349
648 Y 27(C ) 231 0.08202
649 Z 27(C ) 231 0.28307
650 D 0 27(C ) 232 0.00208
651 D+1 27(C ) 232 0.00146
652 D-1 27(C ) 232 0.00207
653 D+2 27(C ) 232 0.00661
654 D-2 27(C ) 232 0.00674
655 D 0 27(C ) 233 0.00243
656 D+1 27(C ) 233 0.00855
657 D-1 27(C ) 233 0.01613
658 D+2 27(C ) 233 0.01555
659 D-2 27(C ) 233 0.01760
660 F 0 27(C ) 234 0.00136
661 F+1 27(C ) 234 0.00059
662 F-1 27(C ) 234 0.00070
663 F+2 27(C ) 234 0.00082
664 F-2 27(C ) 234 0.00065
665 F+3 27(C ) 234 0.00308
666 F-3 27(C ) 234 0.00165
667 S 28(H ) 235 0.28111
668 S 28(H ) 236 0.45628
669 S 28(H ) 237 0.12225
670 X 28(H ) 238 0.00551
671 Y 28(H ) 238 0.00252
672 Z 28(H ) 238 0.00120
673 X 28(H ) 239 0.00367
674 Y 28(H ) 239 0.00814
675 Z 28(H ) 239 0.01156
676 D 0 28(H ) 240 0.00013
677 D+1 28(H ) 240 0.00066
678 D-1 28(H ) 240 0.00017
679 D+2 28(H ) 240 0.00102
680 D-2 28(H ) 240 0.00069
681 S 29(H ) 241 0.28064
682 S 29(H ) 242 0.46280
683 S 29(H ) 243 0.12236
684 X 29(H ) 244 0.00108
685 Y 29(H ) 244 0.00694
686 Z 29(H ) 244 0.00121
687 X 29(H ) 245 0.00857
688 Y 29(H ) 245 0.00457
689 Z 29(H ) 245 0.01145
690 D 0 29(H ) 246 0.00016
691 D+1 29(H ) 246 0.00002
692 D-1 29(H ) 246 0.00082
693 D+2 29(H ) 246 0.00044
694 D-2 29(H ) 246 0.00132
695 S 30(H ) 247 0.28111
696 S 30(H ) 248 0.45628
697 S 30(H ) 249 0.12225
698 X 30(H ) 250 0.00551
699 Y 30(H ) 250 0.00252
700 Z 30(H ) 250 0.00120
701 X 30(H ) 251 0.00367
702 Y 30(H ) 251 0.00814
703 Z 30(H ) 251 0.01156
704 D 0 30(H ) 252 0.00013
705 D+1 30(H ) 252 0.00066
706 D-1 30(H ) 252 0.00017
707 D+2 30(H ) 252 0.00102
708 D-2 30(H ) 252 0.00069
Population of shells of basis functions:
Shell 1 Type: S in atom 1(C ) : 1.95964
Shell 2 Type: S in atom 1(C ) : 0.79448
Shell 3 Type: S in atom 1(C ) : 0.18772
Shell 4 Type: S in atom 1(C ) : 0.31176
Shell 5 Type: P in atom 1(C ) : 0.88414
Shell 6 Type: P in atom 1(C ) : 1.42652
Shell 7 Type: P in atom 1(C ) : 0.47858
Shell 8 Type: D in atom 1(C ) : 0.01896
Shell 9 Type: D in atom 1(C ) : 0.06026
Shell 10 Type: F in atom 1(C ) : 0.00885
Shell 11 Type: S in atom 2(C ) : 1.96000
Shell 12 Type: S in atom 2(C ) : 0.79710
Shell 13 Type: S in atom 2(C ) : 0.18867
Shell 14 Type: S in atom 2(C ) : 0.28920
Shell 15 Type: P in atom 2(C ) : 0.88399
Shell 16 Type: P in atom 2(C ) : 1.42431
Shell 17 Type: P in atom 2(C ) : 0.48706
Shell 18 Type: D in atom 2(C ) : 0.01880
Shell 19 Type: D in atom 2(C ) : 0.05943
Shell 20 Type: F in atom 2(C ) : 0.00884
Shell 21 Type: S in atom 3(C ) : 1.95958
Shell 22 Type: S in atom 3(C ) : 0.79299
Shell 23 Type: S in atom 3(C ) : 0.18668
Shell 24 Type: S in atom 3(C ) : 0.19732
Shell 25 Type: P in atom 3(C ) : 0.88108
Shell 26 Type: P in atom 3(C ) : 1.43923
Shell 27 Type: P in atom 3(C ) : 0.34274
Shell 28 Type: D in atom 3(C ) : 0.02213
Shell 29 Type: D in atom 3(C ) : 0.06286
Shell 30 Type: F in atom 3(C ) : 0.01169
Shell 31 Type: S in atom 4(C ) : 1.95958
Shell 32 Type: S in atom 4(C ) : 0.79299
Shell 33 Type: S in atom 4(C ) : 0.18668
Shell 34 Type: S in atom 4(C ) : 0.19732
Shell 35 Type: P in atom 4(C ) : 0.88108
Shell 36 Type: P in atom 4(C ) : 1.43923
Shell 37 Type: P in atom 4(C ) : 0.34274
Shell 38 Type: D in atom 4(C ) : 0.02213
Shell 39 Type: D in atom 4(C ) : 0.06286
Shell 40 Type: F in atom 4(C ) : 0.01169
Shell 41 Type: S in atom 5(C ) : 1.96000
Shell 42 Type: S in atom 5(C ) : 0.79710
Shell 43 Type: S in atom 5(C ) : 0.18867
Shell 44 Type: S in atom 5(C ) : 0.28920
Shell 45 Type: P in atom 5(C ) : 0.88398
Shell 46 Type: P in atom 5(C ) : 1.42431
Shell 47 Type: P in atom 5(C ) : 0.48706
Shell 48 Type: D in atom 5(C ) : 0.01880
Shell 49 Type: D in atom 5(C ) : 0.05943
Shell 50 Type: F in atom 5(C ) : 0.00884
Shell 51 Type: S in atom 6(C ) : 1.95964
Shell 52 Type: S in atom 6(C ) : 0.79448
Shell 53 Type: S in atom 6(C ) : 0.18772
Shell 54 Type: S in atom 6(C ) : 0.31176
Shell 55 Type: P in atom 6(C ) : 0.88414
Shell 56 Type: P in atom 6(C ) : 1.42652
Shell 57 Type: P in atom 6(C ) : 0.47858
Shell 58 Type: D in atom 6(C ) : 0.01896
Shell 59 Type: D in atom 6(C ) : 0.06026
Shell 60 Type: F in atom 6(C ) : 0.00885
Shell 61 Type: S in atom 7(C ) : 1.96047
Shell 62 Type: S in atom 7(C ) : 0.79956
Shell 63 Type: S in atom 7(C ) : 0.18933
Shell 64 Type: S in atom 7(C ) : 0.34799
Shell 65 Type: P in atom 7(C ) : 0.88444
Shell 66 Type: P in atom 7(C ) : 1.43121
Shell 67 Type: P in atom 7(C ) : 0.49965
Shell 68 Type: D in atom 7(C ) : 0.01849
Shell 69 Type: D in atom 7(C ) : 0.06058
Shell 70 Type: F in atom 7(C ) : 0.00901
Shell 71 Type: S in atom 8(C ) : 1.96047
Shell 72 Type: S in atom 8(C ) : 0.79955
Shell 73 Type: S in atom 8(C ) : 0.18933
Shell 74 Type: S in atom 8(C ) : 0.34799
Shell 75 Type: P in atom 8(C ) : 0.88444
Shell 76 Type: P in atom 8(C ) : 1.43120
Shell 77 Type: P in atom 8(C ) : 0.49965
Shell 78 Type: D in atom 8(C ) : 0.01849
Shell 79 Type: D in atom 8(C ) : 0.06058
Shell 80 Type: F in atom 8(C ) : 0.00901
Shell 81 Type: S in atom 9(C ) : 1.95959
Shell 82 Type: S in atom 9(C ) : 0.79309
Shell 83 Type: S in atom 9(C ) : 0.18660
Shell 84 Type: S in atom 9(C ) : 0.19378
Shell 85 Type: P in atom 9(C ) : 0.88186
Shell 86 Type: P in atom 9(C ) : 1.44157
Shell 87 Type: P in atom 9(C ) : 0.33421
Shell 88 Type: D in atom 9(C ) : 0.02226
Shell 89 Type: D in atom 9(C ) : 0.06481
Shell 90 Type: F in atom 9(C ) : 0.01178
Shell 91 Type: S in atom 10(C ) : 1.95959
Shell 92 Type: S in atom 10(C ) : 0.79309
Shell 93 Type: S in atom 10(C ) : 0.18660
Shell 94 Type: S in atom 10(C ) : 0.19378
Shell 95 Type: P in atom 10(C ) : 0.88186
Shell 96 Type: P in atom 10(C ) : 1.44157
Shell 97 Type: P in atom 10(C ) : 0.33420
Shell 98 Type: D in atom 10(C ) : 0.02226
Shell 99 Type: D in atom 10(C ) : 0.06482
Shell 100 Type: F in atom 10(C ) : 0.01178
Shell 101 Type: S in atom 11(C ) : 1.96047
Shell 102 Type: S in atom 11(C ) : 0.79956
Shell 103 Type: S in atom 11(C ) : 0.18933
Shell 104 Type: S in atom 11(C ) : 0.34798
Shell 105 Type: P in atom 11(C ) : 0.88444
Shell 106 Type: P in atom 11(C ) : 1.43121
Shell 107 Type: P in atom 11(C ) : 0.49966
Shell 108 Type: D in atom 11(C ) : 0.01849
Shell 109 Type: D in atom 11(C ) : 0.06058
Shell 110 Type: F in atom 11(C ) : 0.00901
Shell 111 Type: S in atom 12(H ) : 0.28023
Shell 112 Type: S in atom 12(H ) : 0.46773
Shell 113 Type: S in atom 12(H ) : 0.12692
Shell 114 Type: P in atom 12(H ) : 0.00930
Shell 115 Type: P in atom 12(H ) : 0.02554
Shell 116 Type: D in atom 12(H ) : 0.00290
Shell 117 Type: S in atom 13(C ) : 1.95958
Shell 118 Type: S in atom 13(C ) : 0.79299
Shell 119 Type: S in atom 13(C ) : 0.18668
Shell 120 Type: S in atom 13(C ) : 0.19731
Shell 121 Type: P in atom 13(C ) : 0.88109
Shell 122 Type: P in atom 13(C ) : 1.43923
Shell 123 Type: P in atom 13(C ) : 0.34273
Shell 124 Type: D in atom 13(C ) : 0.02213
Shell 125 Type: D in atom 13(C ) : 0.06286
Shell 126 Type: F in atom 13(C ) : 0.01169
Shell 127 Type: S in atom 14(C ) : 1.96047
Shell 128 Type: S in atom 14(C ) : 0.79956
Shell 129 Type: S in atom 14(C ) : 0.18933
Shell 130 Type: S in atom 14(C ) : 0.34799
Shell 131 Type: P in atom 14(C ) : 0.88444
Shell 132 Type: P in atom 14(C ) : 1.43120
Shell 133 Type: P in atom 14(C ) : 0.49966
Shell 134 Type: D in atom 14(C ) : 0.01849
Shell 135 Type: D in atom 14(C ) : 0.06058
Shell 136 Type: F in atom 14(C ) : 0.00901
Shell 137 Type: S in atom 15(H ) : 0.28023
Shell 138 Type: S in atom 15(H ) : 0.46773
Shell 139 Type: S in atom 15(H ) : 0.12692
Shell 140 Type: P in atom 15(H ) : 0.00930
Shell 141 Type: P in atom 15(H ) : 0.02554
Shell 142 Type: D in atom 15(H ) : 0.00290
Shell 143 Type: S in atom 16(H ) : 0.28111
Shell 144 Type: S in atom 16(H ) : 0.45628
Shell 145 Type: S in atom 16(H ) : 0.12225
Shell 146 Type: P in atom 16(H ) : 0.00922
Shell 147 Type: P in atom 16(H ) : 0.02337
Shell 148 Type: D in atom 16(H ) : 0.00268
Shell 149 Type: S in atom 17(H ) : 0.28064
Shell 150 Type: S in atom 17(H ) : 0.46280
Shell 151 Type: S in atom 17(H ) : 0.12236
Shell 152 Type: P in atom 17(H ) : 0.00923
Shell 153 Type: P in atom 17(H ) : 0.02459
Shell 154 Type: D in atom 17(H ) : 0.00276
Shell 155 Type: S in atom 18(H ) : 0.28064
Shell 156 Type: S in atom 18(H ) : 0.46280
Shell 157 Type: S in atom 18(H ) : 0.12236
Shell 158 Type: P in atom 18(H ) : 0.00923
Shell 159 Type: P in atom 18(H ) : 0.02459
Shell 160 Type: D in atom 18(H ) : 0.00276
Shell 161 Type: S in atom 19(H ) : 0.28111
Shell 162 Type: S in atom 19(H ) : 0.45628
Shell 163 Type: S in atom 19(H ) : 0.12225
Shell 164 Type: P in atom 19(H ) : 0.00922
Shell 165 Type: P in atom 19(H ) : 0.02337
Shell 166 Type: D in atom 19(H ) : 0.00268
Shell 167 Type: S in atom 20(H ) : 0.28023
Shell 168 Type: S in atom 20(H ) : 0.46773
Shell 169 Type: S in atom 20(H ) : 0.12692
Shell 170 Type: P in atom 20(H ) : 0.00930
Shell 171 Type: P in atom 20(H ) : 0.02554
Shell 172 Type: D in atom 20(H ) : 0.00290
Shell 173 Type: S in atom 21(H ) : 0.28023
Shell 174 Type: S in atom 21(H ) : 0.46773
Shell 175 Type: S in atom 21(H ) : 0.12692
Shell 176 Type: P in atom 21(H ) : 0.00930
Shell 177 Type: P in atom 21(H ) : 0.02554
Shell 178 Type: D in atom 21(H ) : 0.00290
Shell 179 Type: S in atom 22(C ) : 1.95958
Shell 180 Type: S in atom 22(C ) : 0.79299
Shell 181 Type: S in atom 22(C ) : 0.18668
Shell 182 Type: S in atom 22(C ) : 0.19731
Shell 183 Type: P in atom 22(C ) : 0.88109
Shell 184 Type: P in atom 22(C ) : 1.43923
Shell 185 Type: P in atom 22(C ) : 0.34274
Shell 186 Type: D in atom 22(C ) : 0.02213
Shell 187 Type: D in atom 22(C ) : 0.06286
Shell 188 Type: F in atom 22(C ) : 0.01169
Shell 189 Type: S in atom 23(C ) : 1.96000
Shell 190 Type: S in atom 23(C ) : 0.79710
Shell 191 Type: S in atom 23(C ) : 0.18868
Shell 192 Type: S in atom 23(C ) : 0.28920
Shell 193 Type: P in atom 23(C ) : 0.88399
Shell 194 Type: P in atom 23(C ) : 1.42431
Shell 195 Type: P in atom 23(C ) : 0.48706
Shell 196 Type: D in atom 23(C ) : 0.01880
Shell 197 Type: D in atom 23(C ) : 0.05943
Shell 198 Type: F in atom 23(C ) : 0.00884