WebMO Job Summary

225165: C7H7Cl benzyl chloride (acetonitrile), Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Acetonitrile)
Method B3LYP
Stoichiometry C7H7Cl
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -731.274996838 Hartree
Dipole Moment 3.0237 Debye
Server class (226169)
CPU time 113.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.1773174 0.13934030989
b 0.9774917 0.03260561345
c 0.8777954 0.02928010284

Partial Charges

Atom Symbol Charge
1 C -0.417630  
2 C 1.466168  
3 C -0.577359  
4 C -0.194419  
5 C -0.090897  
6 C -0.194419  
7 C -0.577359  
8 H 0.108695  
9 H 0.109218  
10 H 0.108885  
11 H 0.109218  
12 H 0.108695  
13 Cl -0.285943  
14 H 0.163574  
15 H 0.163574  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -101.54426
2 - 2 - -10.23817
3 - 2 - -10.19639
4 - 2 - -10.18504
5 - 2 - -10.18501
6 - 2 - -10.18389
7 - 2 - -10.18309
8 - 2 - -10.18289
9 - 2 - -9.45831
10 - 2 - -7.22249
11 - 2 - -7.21333
12 - 2 - -7.21326
13 - 2 - -0.88095
14 - 2 - -0.84631
15 - 2 - -0.77197
16 - 2 - -0.7602
17 - 2 - -0.68328
18 - 2 - -0.62076
19 - 2 - -0.59716
20 - 2 - -0.52707
21 - 2 - -0.48716
22 - 2 - -0.47217
23 - 2 - -0.43776
24 - 2 - -0.43577
25 - 2 - -0.4265
26 - 2 - -0.425
27 - 2 - -0.37468
28 - 2 - -0.36563
29 - 2 - -0.35577
30 - 2 - -0.31073
31 - 2 - -0.30793
32 - 2 - -0.26866
33 - 2 - -0.26447
34 - 0 - -0.04704
35 - 0 - -0.02558
36 - 0 - -6e-05
37 - 0 - 0.01009
38 - 0 - 0.01991
39 - 0 - 0.02484
40 - 0 - 0.04309
41 - 0 - 0.04863
42 - 0 - 0.04863
43 - 0 - 0.053
44 - 0 - 0.06999
45 - 0 - 0.0726
46 - 0 - 0.07409
47 - 0 - 0.07956
48 - 0 - 0.09192
49 - 0 - 0.10123
50 - 0 - 0.10736
51 - 0 - 0.10853
52 - 0 - 0.12701
53 - 0 - 0.13021
54 - 0 - 0.13746
55 - 0 - 0.13871
56 - 0 - 0.14732
57 - 0 - 0.15361
58 - 0 - 0.15706
59 - 0 - 0.16528
60 - 0 - 0.16906
61 - 0 - 0.17321
62 - 0 - 0.18463
63 - 0 - 0.19207
64 - 0 - 0.20009
65 - 0 - 0.2033
66 - 0 - 0.20473
67 - 0 - 0.21335
68 - 0 - 0.21779
69 - 0 - 0.22039
70 - 0 - 0.23076
71 - 0 - 0.23513
72 - 0 - 0.24477
73 - 0 - 0.24635
74 - 0 - 0.26927
75 - 0 - 0.27571
76 - 0 - 0.2831
77 - 0 - 0.30627
78 - 0 - 0.31764
79 - 0 - 0.32225
80 - 0 - 0.32672
81 - 0 - 0.3274
82 - 0 - 0.38809
83 - 0 - 0.39426
84 - 0 - 0.41309
85 - 0 - 0.42782
86 - 0 - 0.4509
87 - 0 - 0.45407
88 - 0 - 0.46244
89 - 0 - 0.46987
90 - 0 - 0.4897
91 - 0 - 0.5068
92 - 0 - 0.5123
93 - 0 - 0.51786
94 - 0 - 0.51885
95 - 0 - 0.52179
96 - 0 - 0.52776
97 - 0 - 0.54137
98 - 0 - 0.5446
99 - 0 - 0.55639
100 - 0 - 0.56904
101 - 0 - 0.58702
102 - 0 - 0.60331
103 - 0 - 0.61163
104 - 0 - 0.62906
105 - 0 - 0.63363
106 - 0 - 0.64074
107 - 0 - 0.64252
108 - 0 - 0.64628
109 - 0 - 0.64789
110 - 0 - 0.6807
111 - 0 - 0.69032
112 - 0 - 0.70047
113 - 0 - 0.70712
114 - 0 - 0.72013
115 - 0 - 0.73955
116 - 0 - 0.74951
117 - 0 - 0.76619
118 - 0 - 0.77276
119 - 0 - 0.78011
120 - 0 - 0.78791
121 - 0 - 0.80454
122 - 0 - 0.81279
123 - 0 - 0.81511
124 - 0 - 0.82758
125 - 0 - 0.82932
126 - 0 - 0.84309
127 - 0 - 0.8788
128 - 0 - 0.90163
129 - 0 - 0.90427
130 - 0 - 0.95526
131 - 0 - 0.98507
132 - 0 - 1.01987
133 - 0 - 1.02512
134 - 0 - 1.0568
135 - 0 - 1.09266
136 - 0 - 1.13311
137 - 0 - 1.14448
138 - 0 - 1.17987
139 - 0 - 1.20107
140 - 0 - 1.21324
141 - 0 - 1.22892
142 - 0 - 1.25739
143 - 0 - 1.28696
144 - 0 - 1.28914
145 - 0 - 1.29193
146 - 0 - 1.3112
147 - 0 - 1.32422
148 - 0 - 1.33774
149 - 0 - 1.35771
150 - 0 - 1.35778
151 - 0 - 1.38538
152 - 0 - 1.43392
153 - 0 - 1.4897
154 - 0 - 1.50087
155 - 0 - 1.54124
156 - 0 - 1.55421
157 - 0 - 1.57871
158 - 0 - 1.58619
159 - 0 - 1.60283
160 - 0 - 1.66138
161 - 0 - 1.67409
162 - 0 - 1.70637
163 - 0 - 1.74302
164 - 0 - 1.77609
165 - 0 - 1.841
166 - 0 - 1.90788
167 - 0 - 1.94508
168 - 0 - 1.99089
169 - 0 - 2.08997
170 - 0 - 2.09607
171 - 0 - 2.15015
172 - 0 - 2.20602
173 - 0 - 2.24023
174 - 0 - 2.24233
175 - 0 - 2.30305
176 - 0 - 2.32479
177 - 0 - 2.32542
178 - 0 - 2.34739
179 - 0 - 2.35217
180 - 0 - 2.4012
181 - 0 - 2.42351
182 - 0 - 2.42588
183 - 0 - 2.46394
184 - 0 - 2.52104
185 - 0 - 2.58852
186 - 0 - 2.59805
187 - 0 - 2.62701
188 - 0 - 2.6433
189 - 0 - 2.65467
190 - 0 - 2.6673
191 - 0 - 2.72898
192 - 0 - 2.73972
193 - 0 - 2.75347
194 - 0 - 2.76745
195 - 0 - 2.82147
196 - 0 - 2.83303
197 - 0 - 2.83442
198 - 0 - 2.83639
199 - 0 - 2.86361
200 - 0 - 2.87443
201 - 0 - 2.93027
202 - 0 - 2.95619
203 - 0 - 3.01506
204 - 0 - 3.06374
205 - 0 - 3.08191
206 - 0 - 3.1028
207 - 0 - 3.13973
208 - 0 - 3.16112
209 - 0 - 3.16211
210 - 0 - 3.23139
211 - 0 - 3.251
212 - 0 - 3.2822
213 - 0 - 3.2914
214 - 0 - 3.29347
215 - 0 - 3.2963
216 - 0 - 3.3037
217 - 0 - 3.34518
218 - 0 - 3.39314
219 - 0 - 3.41231
220 - 0 - 3.43535
221 - 0 - 3.4612
222 - 0 - 3.46764
223 - 0 - 3.49339
224 - 0 - 3.5064
225 - 0 - 3.5164
226 - 0 - 3.54267
227 - 0 - 3.57908
228 - 0 - 3.58848
229 - 0 - 3.59294
230 - 0 - 3.61977
231 - 0 - 3.64105
232 - 0 - 3.64504
233 - 0 - 3.69622
234 - 0 - 3.7426
235 - 0 - 3.74308
236 - 0 - 3.76351
237 - 0 - 3.81089
238 - 0 - 3.83433
239 - 0 - 3.86472
240 - 0 - 3.86964
241 - 0 - 3.91731
242 - 0 - 3.92589
243 - 0 - 3.94011
244 - 0 - 3.96391
245 - 0 - 4.07454
246 - 0 - 4.0778
247 - 0 - 4.19724
248 - 0 - 4.27077
249 - 0 - 4.52825
250 - 0 - 4.56944
251 - 0 - 4.6522
252 - 0 - 4.81559
253 - 0 - 4.87473
254 - 0 - 5.28619
255 - 0 - 9.79986
256 - 0 - 23.63219
257 - 0 - 23.88374
258 - 0 - 23.99308
259 - 0 - 24.03368
260 - 0 - 24.07966
261 - 0 - 24.08462
262 - 0 - 24.1372
263 - 0 - 25.96509
264 - 0 - 25.99456
265 - 0 - 26.90422
266 - 0 - 215.79962
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.32243  
2 C -0.09022  
3 C -0.18738  
4 C -0.20427  
5 C -0.19875  
6 C -0.20427  
7 C -0.18738  
8 H 0.21633  
9 H 0.21618  
10 H 0.21558  
11 H 0.21618  
12 H 0.21633  
13 Cl -0.13198  
14 H 0.22304  
15 H 0.22304  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998984092 - -10.108527807
2 C1 Val(2S) 1.088898220 - -0.310941330
3 C1 Ryd(3S) 0.001283147 - 0.562648127
4 C1 Ryd(4S) 0.000443032 - 0.917848988
5 C1 Ryd(5S) 0.000005285 - 23.385562647
6 C1 Val(2p) 0.902380897 - -0.162782537
7 C1 Ryd(3p) 0.001077186 - 0.513295432
8 C1 Ryd(4p) 0.001108742 - 0.516990308
9 C1 Ryd(5p) 0.000106718 - 2.731462365
10 C1 Val(2p) 1.069079741 - -0.126226913
11 C1 Ryd(3p) 0.002980483 - 0.457112747
12 C1 Ryd(4p) 0.000505102 - 0.606455619
13 C1 Ryd(5p) 0.000216518 - 3.239554390
14 C1 Val(2p) 1.238558092 - -0.128314347
15 C1 Ryd(4p) 0.005363860 - 0.597661524
16 C1 Ryd(3p) 0.000294031 - 0.519020147
17 C1 Ryd(5p) 0.000135513 - 3.218284719
18 C1 Ryd(3d) 0.001942347 - 1.125193940
19 C1 Ryd(4d) 0.000118346 - 3.229585222
20 C1 Ryd(3d) 0.002254072 - 1.202744375
21 C1 Ryd(4d) 0.000135888 - 3.326572194
22 C1 Ryd(3d) 0.000973549 - 1.256873804
23 C1 Ryd(4d) 0.000162929 - 3.427152123
24 C1 Ryd(3d) 0.002741931 - 1.418759052
25 C1 Ryd(4d) 0.000075630 - 3.520866332
26 C1 Ryd(3d) 0.002511972 - 1.299972677
27 C1 Ryd(4d) 0.000090918 - 3.411856894
28 C2 Cor(1S) 1.998986609 - -10.047518762
29 C2 Val(2S) 0.886197330 - -0.154448043
30 C2 Ryd(3S) 0.000672031 - 1.075382746
31 C2 Ryd(4S) 0.000285262 - 1.501777029
32 C2 Ryd(5S) 0.000010466 - 21.211579616
33 C2 Val(2p) 1.024152911 - -0.117853797
34 C2 Ryd(4p) 0.002587900 - 0.544040930
35 C2 Ryd(3p) 0.000369731 - 0.501685139
36 C2 Ryd(5p) 0.000055736 - 2.695635495
37 C2 Val(2p) 1.062653651 - -0.083858380
38 C2 Ryd(4p) 0.006020639 - 1.139164515
39 C2 Ryd(3p) 0.000620510 - 0.677152947
40 C2 Ryd(5p) 0.000156814 - 3.492335997
41 C2 Val(2p) 1.097670025 - -0.074383151
42 C2 Ryd(4p) 0.003428957 - 0.912005004
43 C2 Ryd(3p) 0.000570465 - 0.633181056
44 C2 Ryd(5p) 0.000198059 - 3.583292430
45 C2 Ryd(3d) 0.000340898 - 1.095776308
46 C2 Ryd(4d) 0.000158098 - 3.498450041
47 C2 Ryd(3d) 0.000072830 - 1.142800353
48 C2 Ryd(4d) 0.000308937 - 3.459836323
49 C2 Ryd(3d) 0.000737416 - 1.859227621
50 C2 Ryd(4d) 0.000913075 - 3.762473501
51 C2 Ryd(3d) 0.000937366 - 1.537434994
52 C2 Ryd(4d) 0.000233671 - 3.636835024
53 C2 Ryd(3d) 0.001202928 - 2.156440053
54 C2 Ryd(4d) 0.000682183 - 3.596018147
55 C3 Cor(1S) 1.999038900 - -10.034659154
56 C3 Val(2S) 0.942948196 - -0.166590517
57 C3 Ryd(4S) 0.001476699 - 0.932665057
58 C3 Ryd(3S) 0.000157395 - 0.760734700
59 C3 Ryd(5S) 0.000014593 - 21.886662650
60 C3 Val(2p) 0.982694694 - -0.117612971
61 C3 Ryd(4p) 0.001162296 - 0.519084614
62 C3 Ryd(3p) 0.000458052 - 0.337787033
63 C3 Ryd(5p) 0.000029295 - 2.788283399
64 C3 Val(2p) 1.096845327 - -0.061988221
65 C3 Ryd(4p) 0.005065565 - 0.986138433
66 C3 Ryd(3p) 0.000459650 - 0.468591256
67 C3 Ryd(5p) 0.000168045 - 3.471484802
68 C3 Val(2p) 1.145833731 - -0.061685728
69 C3 Ryd(4p) 0.005567160 - 1.002990190
70 C3 Ryd(3p) 0.000326765 - 0.429568433
71 C3 Ryd(5p) 0.000111375 - 3.440388827
72 C3 Ryd(3d) 0.000238149 - 1.397071692
73 C3 Ryd(4d) 0.000127976 - 3.026882064
74 C3 Ryd(3d) 0.000315949 - 1.362340620
75 C3 Ryd(4d) 0.000054307 - 2.997429458
76 C3 Ryd(3d) 0.000851768 - 2.105165283
77 C3 Ryd(4d) 0.000822574 - 3.592885776
78 C3 Ryd(3d) 0.001219063 - 2.039301028
79 C3 Ryd(4d) 0.000087234 - 3.397744239
80 C3 Ryd(3d) 0.000961178 - 1.884815385
81 C3 Ryd(4d) 0.000345048 - 3.489658787
82 C4 Cor(1S) 1.999154437 - -10.036151634
83 C4 Val(2S) 0.953309899 - -0.174471068
84 C4 Ryd(4S) 0.001308067 - 1.228705808
85 C4 Ryd(3S) 0.000128107 - 1.139869790
86 C4 Ryd(5S) 0.000003626 - 21.052672646
87 C4 Val(2p) 0.991986438 - -0.116801057
88 C4 Ryd(4p) 0.001122338 - 0.507699177
89 C4 Ryd(3p) 0.000314475 - 0.316196386
90 C4 Ryd(5p) 0.000020649 - 2.745364507
91 C4 Val(2p) 1.088497510 - -0.056552172
92 C4 Ryd(4p) 0.005111978 - 0.890378398
93 C4 Ryd(3p) 0.000349556 - 0.469956738
94 C4 Ryd(5p) 0.000177979 - 3.397323790
95 C4 Val(2p) 1.150900068 - -0.061806253
96 C4 Ryd(4p) 0.006611521 - 1.036855884
97 C4 Ryd(3p) 0.000254142 - 0.370394850
98 C4 Ryd(5p) 0.000101538 - 3.433070870
99 C4 Ryd(3d) 0.000222465 - 1.457394670
100 C4 Ryd(4d) 0.000119504 - 2.979814979
101 C4 Ryd(3d) 0.000310824 - 1.399640771
102 C4 Ryd(4d) 0.000059427 - 2.919826045
103 C4 Ryd(3d) 0.000768108 - 2.211434081
104 C4 Ryd(4d) 0.000712692 - 3.543049915
105 C4 Ryd(3d) 0.001256474 - 2.080066805
106 C4 Ryd(4d) 0.000154414 - 3.325138759
107 C4 Ryd(3d) 0.000870244 - 1.922534356
108 C4 Ryd(4d) 0.000443350 - 3.423759780
109 C5 Cor(1S) 1.999151921 - -10.036876421
110 C5 Val(2S) 0.955631920 - -0.175600369
111 C5 Ryd(4S) 0.001236710 - 1.015272787
112 C5 Ryd(3S) 0.000110647 - 1.003409521
113 C5 Ryd(5S) 0.000010395 - 21.545328727
114 C5 Val(2p) 0.984942831 - -0.116783529
115 C5 Ryd(4p) 0.001196665 - 0.505388230
116 C5 Ryd(3p) 0.000308855 - 0.312817080
117 C5 Ryd(5p) 0.000019510 - 2.742569786
118 C5 Val(2p) 1.177558709 - -0.061568280
119 C5 Ryd(4p) 0.006811871 - 1.082154315
120 C5 Ryd(3p) 0.000256371 - 0.391925563
121 C5 Ryd(5p) 0.000054831 - 3.449610943
122 C5 Val(2p) 1.061235837 - -0.056163382
123 C5 Ryd(4p) 0.004635514 - 0.786487533
124 C5 Ryd(3p) 0.000497398 - 0.489868749
125 C5 Ryd(5p) 0.000207403 - 3.402675842
126 C5 Ryd(3d) 0.000368104 - 1.432362021
127 C5 Ryd(4d) 0.000036176 - 2.831973007
128 C5 Ryd(3d) 0.000175929 - 1.535321216
129 C5 Ryd(4d) 0.000127526 - 2.940817167
130 C5 Ryd(3d) 0.000811259 - 2.098898708
131 C5 Ryd(4d) 0.000377135 - 3.429907860
132 C5 Ryd(3d) 0.001010742 - 1.731256803
133 C5 Ryd(4d) 0.000338052 - 3.222507117
134 C5 Ryd(3d) 0.001068691 - 2.473979413
135 C5 Ryd(4d) 0.000569682 - 3.470802938
136 C6 Cor(1S) 1.999154437 - -10.036151634
137 C6 Val(2S) 0.953309899 - -0.174471068
138 C6 Ryd(4S) 0.001308067 - 1.228705806
139 C6 Ryd(3S) 0.000128107 - 1.139869788
140 C6 Ryd(5S) 0.000003626 - 21.052672651
141 C6 Val(2p) 0.991986438 - -0.116801057
142 C6 Ryd(4p) 0.001122338 - 0.507699177
143 C6 Ryd(3p) 0.000314475 - 0.316196386
144 C6 Ryd(5p) 0.000020649 - 2.745364508
145 C6 Val(2p) 1.088497510 - -0.056552172
146 C6 Ryd(4p) 0.005111978 - 0.890378398
147 C6 Ryd(3p) 0.000349556 - 0.469956742
148 C6 Ryd(5p) 0.000177979 - 3.397323787
149 C6 Val(2p) 1.150900068 - -0.061806253
150 C6 Ryd(4p) 0.006611521 - 1.036855884
151 C6 Ryd(3p) 0.000254142 - 0.370394854
152 C6 Ryd(5p) 0.000101538 - 3.433070867
153 C6 Ryd(3d) 0.000222465 - 1.457394670
154 C6 Ryd(4d) 0.000119504 - 2.979814979
155 C6 Ryd(3d) 0.000310824 - 1.399640771
156 C6 Ryd(4d) 0.000059427 - 2.919826045
157 C6 Ryd(3d) 0.000768108 - 2.211434081
158 C6 Ryd(4d) 0.000712692 - 3.543049915
159 C6 Ryd(3d) 0.001256474 - 2.080066804
160 C6 Ryd(4d) 0.000154414 - 3.325138759
161 C6 Ryd(3d) 0.000870244 - 1.922534356
162 C6 Ryd(4d) 0.000443350 - 3.423759780
163 C7 Cor(1S) 1.999038900 - -10.034659154
164 C7 Val(2S) 0.942948196 - -0.166590517
165 C7 Ryd(4S) 0.001476699 - 0.932665062
166 C7 Ryd(3S) 0.000157395 - 0.760734774
167 C7 Ryd(5S) 0.000014593 - 21.886662571
168 C7 Val(2p) 0.982694694 - -0.117612971
169 C7 Ryd(4p) 0.001162296 - 0.519084613
170 C7 Ryd(3p) 0.000458052 - 0.337787032
171 C7 Ryd(5p) 0.000029295 - 2.788283401
172 C7 Val(2p) 1.096845327 - -0.061988221
173 C7 Ryd(4p) 0.005065565 - 0.986138433
174 C7 Ryd(3p) 0.000459650 - 0.468591258
175 C7 Ryd(5p) 0.000168045 - 3.471484800
176 C7 Val(2p) 1.145833731 - -0.061685728
177 C7 Ryd(4p) 0.005567160 - 1.002990189
178 C7 Ryd(3p) 0.000326765 - 0.429568437
179 C7 Ryd(5p) 0.000111375 - 3.440388823
180 C7 Ryd(3d) 0.000238149 - 1.397071692
181 C7 Ryd(4d) 0.000127976 - 3.026882064
182 C7 Ryd(3d) 0.000315949 - 1.362340620
183 C7 Ryd(4d) 0.000054307 - 2.997429458
184 C7 Ryd(3d) 0.000851768 - 2.105165283
185 C7 Ryd(4d) 0.000822574 - 3.592885776
186 C7 Ryd(3d) 0.001219063 - 2.039301028
187 C7 Ryd(4d) 0.000087234 - 3.397744239
188 C7 Ryd(3d) 0.000961178 - 1.884815385
189 C7 Ryd(4d) 0.000345048 - 3.489658787
190 H8 Val(1S) 0.782093563 - 0.048134223
191 H8 Ryd(2S) 0.000784730 - 1.278568819
192 H8 Ryd(3S) 0.000132688 - 1.774632719
193 H8 Ryd(2p) 0.000175989 - 1.937557886
194 H8 Ryd(2p) 0.000139472 - 2.657214271
195 H8 Ryd(2p) 0.000339419 - 2.830191377
196 H9 Val(1S) 0.782461477 - 0.050643183
197 H9 Ryd(2S) 0.000550510 - 1.057086469
198 H9 Ryd(3S) 0.000157266 - 1.984126915
199 H9 Ryd(2p) 0.000191328 - 1.916618992
200 H9 Ryd(2p) 0.000134622 - 2.643556510
201 H9 Ryd(2p) 0.000321283 - 2.801251744
202 H10 Val(1S) 0.783233916 - 0.051508659
203 H10 Ryd(2S) 0.000396473 - 1.040532464
204 H10 Ryd(3S) 0.000155429 - 2.004175502
205 H10 Ryd(2p) 0.000190739 - 1.914584269
206 H10 Ryd(2p) 0.000398890 - 2.889383005
207 H10 Ryd(2p) 0.000048679 - 2.547218081
208 H11 Val(1S) 0.782461477 - 0.050643183
209 H11 Ryd(2S) 0.000550510 - 1.057086470
210 H11 Ryd(3S) 0.000157266 - 1.984126915
211 H11 Ryd(2p) 0.000191328 - 1.916618992
212 H11 Ryd(2p) 0.000134622 - 2.643556510
213 H11 Ryd(2p) 0.000321283 - 2.801251744
214 H12 Val(1S) 0.782093563 - 0.048134223
215 H12 Ryd(2S) 0.000784730 - 1.278568820
216 H12 Ryd(3S) 0.000132688 - 1.774632719
217 H12 Ryd(2p) 0.000175989 - 1.937557886
218 H12 Ryd(2p) 0.000139472 - 2.657214271
219 H12 Ryd(2p) 0.000339419 - 2.830191377
220 Cl13 Cor(1S) 1.999999941 - -100.357842919
221 Cl13 Cor(2S) 1.999831858 - -10.381894091
222 Cl13 Val(3S) 1.881655215 - -0.976165342
223 Cl13 Ryd(4S) 0.001572954 - 1.066839415
224 Cl13 Ryd(5S) 0.000431903 - 1.206052727
225 Cl13 Ryd(6S) 0.000001376 - 16.514039375
226 Cl13 Ryd(7S) 0.000000001 - 208.408209411
227 Cl13 Cor(2p) 1.999956639 - -7.215999040
228 Cl13 Val(3p) 1.373729488 - -0.280335033
229 Cl13 Ryd(4p) 0.002335566 - 0.400962203
230 Cl13 Ryd(5p) 0.000298341 - 0.493914414
231 Cl13 Ryd(6p) 0.000004068 - 6.107470044
232 Cl13 Ryd(7p) 0.000000622 - 22.415941546
233 Cl13 Cor(2p) 1.999989197 - -7.210509922
234 Cl13 Val(3p) 1.879494798 - -0.313578562
235 Cl13 Ryd(4p) 0.001260861 - 0.423861610
236 Cl13 Ryd(5p) 0.000094950 - 0.523651446
237 Cl13 Ryd(6p) 0.000003672 - 5.435390771
238 Cl13 Ryd(7p) 0.000000352 - 22.644867206
239 Cl13 Cor(2p) 1.999992411 - -7.209327456
240 Cl13 Val(3p) 1.981676024 - -0.319536975
241 Cl13 Ryd(4p) 0.001013677 - 0.385458717
242 Cl13 Ryd(5p) 0.000162472 - 0.546515217
243 Cl13 Ryd(6p) 0.000002666 - 5.116074239
244 Cl13 Ryd(7p) 0.000000242 - 22.722140060
245 Cl13 Ryd(3d) 0.002742489 - 0.906928650
246 Cl13 Ryd(4d) 0.000008135 - 2.546391985
247 Cl13 Ryd(3d) 0.001484613 - 0.803839048
248 Cl13 Ryd(4d) 0.000003365 - 2.546377885
249 Cl13 Ryd(3d) 0.000143202 - 0.650363511
250 Cl13 Ryd(4d) 0.000009772 - 2.365418472
251 Cl13 Ryd(3d) 0.002663124 - 0.979202252
252 Cl13 Ryd(4d) 0.000015651 - 2.591125944
253 Cl13 Ryd(3d) 0.001396001 - 0.748919430
254 Cl13 Ryd(4d) 0.000009305 - 2.419662988
255 H14 Val(1S) 0.775237563 - 0.025718265
256 H14 Ryd(2S) 0.001041956 - 0.662147811
257 H14 Ryd(3S) 0.000140313 - 2.203827854
258 H14 Ryd(2p) 0.000167628 - 2.148137974
259 H14 Ryd(2p) 0.000136592 - 2.243251986
260 H14 Ryd(2p) 0.000236537 - 2.534524212
261 H15 Val(1S) 0.775237563 - 0.025718265
262 H15 Ryd(2S) 0.001041956 - 0.662147811
263 H15 Ryd(3S) 0.000140313 - 2.203827854
264 H15 Ryd(2p) 0.000167628 - 2.148137974
265 H15 Ryd(2p) 0.000136592 - 2.243251986
266 H15 Ryd(2p) 0.000236537 - 2.534524212

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(33.46%)p1.98(66.39%)d0.00(0.15%) 0.997481641 - -0.129580396
2 BD(1)C2(C1) 2s(30.76%)p2.25(69.19%)d0.00(0.05%) 1.011569591 - -0.132616403
3 BD(1)C1(Cl13) 1s(16.30%)p5.11(83.36%)d0.02(0.33%) 0.862507538 - -0.228572361
4 BD(1)Cl13(C1) 13s(14.02%)p6.10(85.53%)d0.03(0.45%) 1.168133833 - -0.320650946
5 BD(1)C1(H14) 1s(25.13%)p2.97(74.76%)d0.00(0.11%) 1.224584978 - -0.176147747
6 BD(1)H14(C1) 14s(99.97%)p0.00(0.03%) 0.775455981 - 0.028154249
7 BD(1)C1(H15) 1s(25.13%)p2.97(74.76%)d0.00(0.11%) 1.224584978 - -0.176147747
8 BD(1)H15(C1) 15s(99.97%)p0.00(0.03%) 0.775455981 - 0.028154249
9 BD(1)C2(C3) 2s(34.57%)p1.89(65.37%)d0.00(0.07%) 1.018660156 - -0.084405320
10 BD(1)C3(C2) 3s(35.65%)p1.80(64.24%)d0.00(0.11%) 0.979708855 - -0.060913851
11 BD(1)C2(C7) 2s(34.56%)p1.89(65.38%)d0.00(0.07%) 1.018675949 - -0.084413235
12 BD(1)C7(C2) 7s(35.64%)p1.80(64.24%)d0.00(0.11%) 0.979734266 - -0.060920651
13 BD(2)C2(C7) 2s(0.02%)p99.99(99.96%)d1.52(0.02%) 1.024727075 - -0.118254511
14 BD(2)C7(C2) 7s(0.00%)p1.00(99.96%)d0.00(0.03%) 0.983383383 - -0.117760761
15 BD(1)C3(C4) 3s(35.78%)p1.79(64.11%)d0.00(0.11%) 1.002302209 - -0.072485259
16 BD(1)C4(C3) 4s(35.65%)p1.80(64.24%)d0.00(0.11%) 0.991008980 - -0.066335324
17 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.983446976 - -0.118138983
18 BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.992903868 - -0.117627044
19 BD(1)C3(H12) 3s(28.44%)p2.52(71.52%)d0.00(0.04%) 1.209955087 - -0.139688564
20 BD(1)H12(C3) 12s(99.96%)p0.00(0.04%) 0.782457330 - 0.050615552
21 BD(1)C4(C5) 4s(35.66%)p1.80(64.23%)d0.00(0.11%) 0.999230263 - -0.070666513
22 BD(1)C5(C4) 5s(35.61%)p1.81(64.28%)d0.00(0.11%) 0.996233562 - -0.068942037
23 BD(1)C4(H11) 4s(28.57%)p2.50(71.38%)d0.00(0.05%) 1.210053983 - -0.137415669
24 BD(1)H11(C4) 11s(99.96%)p0.00(0.04%) 0.782808931 - 0.052744276
25 BD(1)C5(C6) 5s(35.61%)p1.81(64.28%)d0.00(0.11%) 0.996234468 - -0.068942277
26 BD(1)C6(C5) 6s(35.66%)p1.80(64.23%)d0.00(0.11%) 0.999230262 - -0.070666690
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.985926983 - -0.117822887
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.992900592 - -0.117667079
29 BD(1)C5(H10) 5s(28.67%)p2.49(71.28%)d0.00(0.05%) 1.209442050 - -0.136659684
30 BD(1)H10(C5) 10s(99.96%)p0.00(0.04%) 0.783582531 - 0.053522703
31 BD(1)C6(C7) 6s(35.65%)p1.80(64.24%)d0.00(0.11%) 0.991008428 - -0.066335343
32 BD(1)C7(C6) 7s(35.78%)p1.79(64.11%)d0.00(0.11%) 1.002301233 - -0.072484445
33 BD(1)C6(H9) 6s(28.57%)p2.50(71.38%)d0.00(0.05%) 1.210053791 - -0.137415943
34 BD(1)H9(C6) 9s(99.96%)p0.00(0.04%) 0.782808931 - 0.052744276
35 BD(1)C7(H8) 7s(28.43%)p2.52(71.52%)d0.00(0.04%) 1.209954008 - -0.139687016
36 BD(1)H8(C7) 8s(99.96%)p0.00(0.04%) 0.782457330 - 0.050615552
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.998982412 - -10.108415890
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998986337 - -10.047566145
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999041772 - -10.034959873
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999156956 - -10.036397124
41 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999154433 - -10.037142939
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999156959 - -10.036397136
43 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999041774 - -10.034959343
44 CR(1)Cl13 s(100.00%) 1.999999941 - -100.357844779
45 CR(2)Cl13 s(100.00%)p0.00(0.00%) 1.999831487 - -10.382072249
46 CR(3)Cl13 s(0.00%)p1.00(100.00%) 1.999956514 - -7.215973205
47 CR(4)Cl13 s(0.00%)p1.00(100.00%) 1.999989186 - -7.210498735
48 CR(5)Cl13 s(0.00%)p1.00(100.00%) 1.999992395 - -7.209341925
49 LP(1)Cl13 s(83.97%)p0.19(16.03%)d0.00(0.00%) 1.997357155 - -0.902996996
50 LP(2)Cl13 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.982125909 - -0.319576145
51 LP(3)Cl13 s(2.10%)p46.70(97.90%)d0.00(0.01%) 1.978214429 - -0.333546456
52 RY*(1)C1 s(0.00%)p1.00(90.40%)d0.11(9.60%) 0.005204723 - 0.611909684
53 RY*(2)C1 s(2.88%)p23.25(67.06%)d10.42(30.06%) 0.003422877 - 0.612883159
54 RY*(3)C1 s(12.44%)p2.03(25.21%)d5.01(62.35%) 0.001868211 - 0.936439712
55 RY*(4)C1 s(0.00%)p1.00(11.65%)d7.58(88.35%) 0.001679625 - 1.104958301
56 RY*(5)C1 s(14.89%)p5.07(75.46%)d0.65(9.65%) 0.001156823 - 1.020695167
57 RY*(6)C1 s(0.00%)p1.00(43.35%)d1.31(56.65%) 0.000283677 - 0.875946664
58 RY*(7)C1 s(29.19%)p1.32(38.44%)d1.11(32.38%) 0.000261068 - 2.277841579
59 RY*(8)C1 s(15.07%)p4.92(74.17%)d0.71(10.76%) 0.000160757 - 0.667386892
60 RY*(9)C1 s(11.24%)p3.53(39.69%)d4.37(49.07%) 0.000126183 - 1.184773435
61 RY*(10)C1 s(21.61%)p1.81(39.12%)d1.82(39.27%) 0.000037613 - 1.052095402
62 RY*(11)C1 s(57.80%)p0.20(11.76%)d0.53(30.44%) 0.000018133 - 1.873336334
63 RY*(12)C1 s(11.28%)p4.03(45.47%)d3.83(43.25%) 0.000014205 - 2.822790857
64 RY*(13)C1 s(0.00%)p1.00(53.33%)d0.88(46.67%) 0.000014101 - 0.905068537
65 RY*(14)C1 s(0.65%)p5.16(3.37%)d99.99(95.98%) 0.000001357 - 3.153704363
66 RY*(15)C1 s(6.72%)p12.77(85.83%)d1.11(7.45%) 0.000000899 - 2.052973569
67 RY*(16)C1 s(0.00%)p1.00(0.42%)d99.99(99.58%) 0.000007486 - 3.444402565
68 RY*(17)C1 s(89.89%)p0.09(7.98%)d0.02(2.13%) 0.000000594 - 20.899945474
69 RY*(18)C1 s(0.00%)p1.00(3.42%)d28.26(96.58%) 0.000005585 - 3.457871875
70 RY*(19)C1 s(5.78%)p11.91(68.82%)d4.40(25.41%) 0.000008710 - 2.224684825
71 RY*(20)C1 s(5.69%)p1.49(8.50%)d15.08(85.81%) 0.000009276 - 3.199305886
72 RY*(21)C1 s(0.00%)p1.00(97.55%)d0.03(2.45%) 0.000004134 - 3.145218013
73 RY*(22)C1 s(14.83%)p0.66(9.75%)d5.09(75.43%) 0.000000652 - 2.943312539
74 RY*(1)C2 s(3.07%)p29.42(90.19%)d2.20(6.75%) 0.006635718 - 1.232920851
75 RY*(2)C2 s(0.00%)p1.00(90.51%)d0.10(9.49%) 0.003599940 - 1.130013135
76 RY*(3)C2 s(7.10%)p10.23(72.71%)d2.84(20.18%) 0.003377656 - 0.818752577
77 RY*(4)C2 s(0.00%)p1.00(49.12%)d1.04(50.88%) 0.001162995 - 2.424386120
78 RY*(5)C2 s(24.26%)p0.68(16.50%)d2.44(59.24%) 0.000957605 - 1.761809722
79 RY*(6)C2 s(14.70%)p1.35(19.83%)d4.45(65.46%) 0.000470955 - 1.677541614
80 RY*(7)C2 s(3.67%)p1.81(6.62%)d24.48(89.71%) 0.000418586 - 2.662534114
81 RY*(8)C2 s(14.18%)p2.69(38.14%)d3.36(47.68%) 0.000344594 - 1.397953515
82 RY*(9)C2 s(31.85%)p1.05(33.37%)d1.09(34.78%) 0.000197269 - 1.786901824
83 RY*(10)C2 s(29.95%)p0.31(9.21%)d2.03(60.83%) 0.000128436 - 3.271268779
84 RY*(11)C2 s(50.81%)p0.74(37.46%)d0.23(11.73%) 0.000095482 - 2.520962183
85 RY*(12)C2 s(0.00%)p1.00(14.52%)d5.89(85.48%) 0.000067248 - 2.170372943
86 RY*(13)C2 s(5.45%)p4.30(23.46%)d13.04(71.09%) 0.000063381 - 2.974797738
87 RY*(14)C2 s(0.00%)p1.00(79.39%)d0.26(20.61%) 0.000043255 - 3.169775691
88 RY*(15)C2 s(8.30%)p7.49(62.14%)d3.56(29.56%) 0.000017308 - 1.680197801
89 RY*(16)C2 s(5.87%)p13.94(81.85%)d2.09(12.28%) 0.000004976 - 1.144471498
90 RY*(17)C2 s(0.00%)p1.00(65.68%)d0.52(34.32%) 0.000007229 - 1.794932308
91 RY*(18)C2 s(1.17%)p83.58(97.47%)d1.17(1.37%) 0.000002605 - 2.746700008
92 RY*(19)C2 s(96.63%)p0.00(0.42%)d0.03(2.95%) 0.000003615 - 19.102301079
93 RY*(20)C2 s(2.08%)p2.41(5.02%)d44.66(92.90%) 0.000001334 - 3.386919176
94 RY*(21)C2 s(1.00%)p5.66(5.68%)d93.04(93.32%) 0.000000684 - 3.280543451
95 RY*(22)C2 s(0.00%)p1.00(0.82%)d99.99(99.18%) 0.000004522 - 1.565662624
96 RY*(1)C3 s(0.13%)p99.99(91.09%)d66.86(8.78%) 0.006233389 - 1.295792223
97 RY*(2)C3 s(2.92%)p32.86(95.81%)d0.44(1.27%) 0.002519056 - 1.146320443
98 RY*(3)C3 s(14.36%)p5.01(71.96%)d0.95(13.68%) 0.001152647 - 0.485865735
99 RY*(4)C3 s(36.20%)p0.43(15.44%)d1.34(48.36%) 0.001084619 - 1.448759889
100 RY*(5)C3 s(12.24%)p4.50(55.04%)d2.67(32.72%) 0.000562593 - 1.569786540
101 RY*(6)C3 s(0.39%)p7.78(3.05%)d99.99(96.56%) 0.000388212 - 2.776129680
102 RY*(7)C3 s(14.18%)p2.06(29.23%)d3.99(56.59%) 0.000309113 - 1.562326626
103 RY*(8)C3 s(25.82%)p1.25(32.28%)d1.62(41.90%) 0.000227145 - 1.224572228
104 RY*(9)C3 s(45.31%)p0.40(18.10%)d0.81(36.59%) 0.000159409 - 1.710943458
105 RY*(10)C3 s(5.98%)p8.61(51.50%)d7.11(42.52%) 0.000120956 - 2.042421576
106 RY*(11)C3 s(7.27%)p7.08(51.52%)d5.66(41.20%) 0.000042636 - 3.922362997
107 RY*(12)C3 s(16.97%)p2.44(41.44%)d2.45(41.60%) 0.000048213 - 2.323718656
108 RY*(13)C3 s(5.16%)p14.11(72.89%)d4.25(21.95%) 0.000026607 - 1.149546550
109 RY*(14)C3 s(0.96%)p26.10(25.16%)d76.65(73.88%) 0.000028230 - 1.495059653
110 RY*(15)C3 s(3.90%)p7.17(27.99%)d17.45(68.11%) 0.000010446 - 2.843526780
111 RY*(16)C3 s(0.08%)p26.76(2.18%)d99.99(97.74%) 0.000000282 - 3.260603762
112 RY*(17)C3 s(92.22%)p0.06(5.99%)d0.02(1.79%) 0.000001415 - 20.167995730
113 RY*(18)C3 s(7.15%)p5.22(37.29%)d7.78(55.57%) 0.000005895 - 2.726664453
114 RY*(19)C3 s(3.43%)p15.23(52.28%)d12.90(44.28%) 0.000002943 - 1.930972282
115 RY*(20)C3 s(3.97%)p2.90(11.51%)d21.30(84.52%) 0.000001589 - 3.050893305
116 RY*(21)C3 s(1.47%)p7.56(11.15%)d59.24(87.37%) 0.000000387 - 1.450195157
117 RY*(22)C3 s(0.00%)p1.00(97.28%)d0.03(2.72%) 0.000000305 - 2.716865942
118 RY*(1)C4 s(0.32%)p99.99(89.85%)d30.65(9.83%) 0.006599097 - 1.251991499
119 RY*(2)C4 s(0.26%)p99.99(99.48%)d0.99(0.26%) 0.002235246 - 1.323484321
120 RY*(3)C4 s(0.01%)p99.99(79.83%)d99.99(20.16%) 0.000860262 - 0.448408384
121 RY*(4)C4 s(56.76%)p0.10(5.52%)d0.66(37.72%) 0.000721852 - 1.708341159
122 RY*(5)C4 s(1.56%)p27.13(42.24%)d36.10(56.20%) 0.000570441 - 1.718379321
123 RY*(6)C4 s(0.30%)p2.76(0.82%)d99.99(98.89%) 0.000359046 - 3.012080939
124 RY*(7)C4 s(53.21%)p0.19(10.10%)d0.69(36.69%) 0.000229877 - 1.967291839
125 RY*(8)C4 s(16.25%)p0.32(5.15%)d4.84(78.60%) 0.000114411 - 1.926983680
126 RY*(9)C4 s(8.59%)p7.66(65.77%)d2.98(25.64%) 0.000059156 - 2.292690769
127 RY*(10)C4 s(30.10%)p1.75(52.63%)d0.57(17.27%) 0.000066132 - 1.511937131
128 RY*(11)C4 s(0.61%)p70.67(43.16%)d92.07(56.23%) 0.000030174 - 1.809085415
129 RY*(12)C4 s(2.97%)p11.39(33.82%)d21.28(63.21%) 0.000029819 - 2.267378870
130 RY*(13)C4 s(2.34%)p22.68(53.16%)d18.98(44.49%) 0.000010756 - 1.536567310
131 RY*(14)C4 s(5.96%)p3.88(23.13%)d11.90(70.91%) 0.000005565 - 1.778929543
132 RY*(15)C4 s(0.14%)p81.70(11.38%)d99.99(88.48%) 0.000002586 - 1.761811827
133 RY*(16)C4 s(8.46%)p8.66(73.25%)d2.16(18.29%) 0.000012393 - 3.130283559
134 RY*(17)C4 s(2.94%)p17.49(51.40%)d15.54(45.66%) 0.000002536 - 1.750561921
135 RY*(18)C4 s(7.66%)p6.66(50.98%)d5.40(41.37%) 0.000004229 - 1.530896100
136 RY*(19)C4 s(1.02%)p95.82(97.47%)d1.48(1.51%) 0.000000443 - 2.719319473
137 RY*(20)C4 s(4.32%)p1.25(5.42%)d20.88(90.26%) 0.000000431 - 3.186599848
138 RY*(21)C4 s(96.33%)p0.03(2.59%)d0.01(1.08%) 0.000000801 - 20.488331918
139 RY*(22)C4 s(0.00%)p1.00(3.05%)d31.80(96.95%) 0.000000527 - 2.712453672
140 RY*(1)C5 s(1.48%)p60.84(89.87%)d5.86(8.65%) 0.006362455 - 1.270948992
141 RY*(2)C5 s(0.00%)p1.00(99.57%)d0.00(0.43%) 0.002191065 - 1.339088274
142 RY*(3)C5 s(0.99%)p78.94(77.91%)d21.38(21.10%) 0.000890000 - 0.474542873
143 RY*(4)C5 s(43.09%)p0.09(3.77%)d1.23(53.14%) 0.000736713 - 1.722919305
144 RY*(5)C5 s(0.00%)p1.00(54.60%)d0.83(45.40%) 0.000709906 - 1.330065058
145 RY*(6)C5 s(0.00%)p1.00(0.29%)d99.99(99.71%) 0.000355327 - 3.034696709
146 RY*(7)C5 s(65.85%)p0.10(6.86%)d0.41(27.30%) 0.000185162 - 1.875372975
147 RY*(8)C5 s(35.04%)p0.13(4.55%)d1.72(60.41%) 0.000132075 - 1.363486440
148 RY*(9)C5 s(0.00%)p1.00(76.58%)d0.31(23.42%) 0.000070672 - 2.455712073
149 RY*(10)C5 s(12.63%)p5.26(66.39%)d1.66(20.97%) 0.000058882 - 2.746171426
150 RY*(11)C5 s(22.42%)p1.43(32.18%)d2.02(45.40%) 0.000027953 - 2.952083043
151 RY*(12)C5 s(0.00%)p1.00(12.17%)d7.22(87.83%) 0.000022598 - 2.916826920
152 RY*(13)C5 s(0.11%)p99.99(18.32%)d99.99(81.57%) 0.000000623 - 1.294375209
153 RY*(14)C5 s(0.02%)p99.99(2.61%)d99.99(97.37%) 0.000000137 - 2.920215766
154 RY*(15)C5 s(9.83%)p7.47(73.43%)d1.70(16.74%) 0.000001041 - 2.134427128
155 RY*(16)C5 s(0.00%)p1.00(0.16%)d99.99(99.84%) 0.000000734 - 1.434284637
156 RY*(17)C5 s(0.38%)p99.99(99.47%)d0.40(0.15%) 0.000003635 - 0.438001732
157 RY*(18)C5 s(0.02%)p99.99(99.71%)d15.59(0.27%) 0.000000096 - 2.783591183
158 RY*(19)C5 s(85.44%)p0.16(13.98%)d0.01(0.58%) 0.000001546 - 18.871962134
159 RY*(20)C5 s(5.46%)p0.66(3.61%)d16.67(90.94%) 0.000003269 - 3.374100369
160 RY*(21)C5 s(0.00%)p1.00(56.98%)d0.76(43.02%) 0.000003073 - 2.147773368
161 RY*(22)C5 s(17.37%)p0.41(7.19%)d4.34(75.44%) 0.000002227 - 2.997207552
162 RY*(1)C6 s(0.32%)p99.99(89.85%)d30.65(9.83%) 0.006599034 - 1.252000703
163 RY*(2)C6 s(0.26%)p99.99(99.48%)d0.99(0.26%) 0.002235205 - 1.323493678
164 RY*(3)C6 s(0.02%)p99.99(79.61%)d99.99(20.36%) 0.000861982 - 0.445693931
165 RY*(4)C6 s(56.74%)p0.10(5.50%)d0.67(37.76%) 0.000721865 - 1.707194157
166 RY*(5)C6 s(1.55%)p27.31(42.25%)d36.33(56.20%) 0.000570480 - 1.718260271
167 RY*(6)C6 s(0.33%)p3.11(1.02%)d99.99(98.65%) 0.000361458 - 3.014156773
168 RY*(7)C6 s(53.22%)p0.19(10.10%)d0.69(36.68%) 0.000229885 - 1.966784746
169 RY*(8)C6 s(16.29%)p0.32(5.15%)d4.82(78.57%) 0.000114401 - 1.926501778
170 RY*(9)C6 s(8.64%)p7.60(65.66%)d2.98(25.70%) 0.000059156 - 2.292957032
171 RY*(10)C6 s(30.00%)p1.76(52.78%)d0.57(17.22%) 0.000066082 - 1.513535132
172 RY*(11)C6 s(0.59%)p73.99(43.42%)d95.42(55.99%) 0.000030054 - 1.792441773
173 RY*(12)C6 s(3.00%)p11.20(33.56%)d21.18(63.45%) 0.000029937 - 2.284279155
174 RY*(13)C6 s(8.48%)p7.92(67.12%)d2.88(24.40%) 0.000013584 - 3.030800425
175 RY*(14)C6 s(5.30%)p4.54(24.02%)d13.35(70.68%) 0.000005409 - 1.735300923
176 RY*(15)C6 s(0.04%)p99.99(11.62%)d99.99(88.34%) 0.000002532 - 1.788995850
177 RY*(16)C6 s(0.03%)p75.53(2.06%)d99.99(97.91%) 0.000000703 - 2.695143240
178 RY*(17)C6 s(1.01%)p96.58(97.42%)d1.56(1.57%) 0.000000411 - 2.727894049
179 RY*(18)C6 s(7.86%)p6.24(49.04%)d5.49(43.11%) 0.000004327 - 1.596720487
180 RY*(19)C6 s(96.61%)p0.02(2.28%)d0.01(1.11%) 0.000000796 - 20.521400746
181 RY*(20)C6 s(3.71%)p1.41(5.22%)d24.54(91.07%) 0.000000486 - 3.270994937
182 RY*(21)C6 s(3.29%)p17.39(57.17%)d12.03(39.54%) 0.000009943 - 1.398899691
183 RY*(22)C6 s(2.86%)p19.55(55.84%)d14.46(41.30%) 0.000002066 - 1.830399538
184 RY*(1)C7 s(0.13%)p99.99(91.09%)d66.87(8.78%) 0.006233363 - 1.295798701
185 RY*(2)C7 s(2.94%)p32.63(95.79%)d0.43(1.28%) 0.002518912 - 1.145991371
186 RY*(3)C7 s(9.73%)p7.84(76.26%)d1.44(14.01%) 0.001191365 - 0.488270624
187 RY*(4)C7 s(40.59%)p0.27(10.82%)d1.20(48.59%) 0.001086305 - 1.486246127
188 RY*(5)C7 s(12.40%)p4.40(54.55%)d2.66(33.04%) 0.000563777 - 1.567559408
189 RY*(6)C7 s(0.28%)p11.45(3.20%)d99.99(96.52%) 0.000385581 - 2.758296236
190 RY*(7)C7 s(14.51%)p2.07(30.09%)d3.82(55.40%) 0.000310875 - 1.514495588
191 RY*(8)C7 s(25.58%)p1.26(32.20%)d1.65(42.22%) 0.000226921 - 1.235559072
192 RY*(9)C7 s(45.31%)p0.40(17.95%)d0.81(36.75%) 0.000159465 - 1.708047710
193 RY*(10)C7 s(6.07%)p8.49(51.55%)d6.98(42.38%) 0.000120805 - 2.054976356
194 RY*(11)C7 s(7.28%)p7.08(51.58%)d5.65(41.14%) 0.000042653 - 3.928610836
195 RY*(12)C7 s(16.90%)p2.46(41.52%)d2.46(41.58%) 0.000048255 - 2.324119472
196 RY*(13)C7 s(5.19%)p14.04(72.91%)d4.22(21.90%) 0.000026658 - 1.147153390
197 RY*(14)C7 s(0.98%)p25.55(25.03%)d75.51(73.99%) 0.000028117 - 1.496098231
198 RY*(15)C7 s(3.78%)p7.19(27.15%)d18.28(69.07%) 0.000010329 - 2.882377994
199 RY*(16)C7 s(0.08%)p26.05(2.19%)d99.99(97.73%) 0.000000280 - 3.255219525
200 RY*(17)C7 s(92.23%)p0.07(6.03%)d0.02(1.74%) 0.000001411 - 20.167962227
201 RY*(18)C7 s(7.21%)p5.13(37.03%)d7.73(55.76%) 0.000005870 - 2.732030809
202 RY*(19)C7 s(3.46%)p15.08(52.25%)d12.78(44.29%) 0.000002992 - 1.933247075
203 RY*(20)C7 s(3.96%)p3.12(12.37%)d21.11(83.67%) 0.000001673 - 3.025554331
204 RY*(21)C7 s(1.51%)p7.48(11.29%)d57.79(87.20%) 0.000000403 - 1.438699547
205 RY*(22)C7 s(0.00%)p1.00(97.33%)d0.03(2.67%) 0.000000308 - 2.714634722
206 RY*(1)H8 s(99.79%)p0.00(0.21%) 0.000787804 - 1.266240087
207 RY*(2)H8 s(6.72%)p13.89(93.28%) 0.000177630 - 1.957727584
208 RY*(3)H8 s(74.40%)p0.34(25.60%) 0.000152378 - 2.140471721
209 RY*(4)H8 s(4.27%)p22.39(95.73%) 0.000044946 - 2.575870410
210 RY*(5)H8 s(14.87%)p5.72(85.13%) 0.000045773 - 2.535373942
211 RY*(1)H9 s(98.90%)p0.01(1.10%) 0.000556441 - 1.127921885
212 RY*(2)H9 s(0.23%)p99.99(99.77%) 0.000191365 - 1.917173851
213 RY*(3)H9 s(91.20%)p0.10(8.80%) 0.000169330 - 2.156909608
214 RY*(4)H9 s(1.45%)p67.83(98.55%) 0.000047499 - 2.584370963
215 RY*(5)H9 s(8.26%)p11.11(91.74%) 0.000042921 - 2.614163231
216 RY*(1)H10 s(97.04%)p0.03(2.96%) 0.000407385 - 1.184045864
217 RY*(2)H10 s(0.20%)p99.99(99.80%) 0.000190790 - 1.915025223
218 RY*(3)H10 s(94.28%)p0.06(5.72%) 0.000163790 - 2.139053504
219 RY*(4)H10 s(0.00%)p1.00(100.00%) 0.000048679 - 2.547218081
220 RY*(5)H10 s(8.52%)p10.73(91.48%) 0.000030951 - 2.608536606
221 RY*(1)H11 s(98.90%)p0.01(1.10%) 0.000556441 - 1.127921886
222 RY*(2)H11 s(0.23%)p99.99(99.77%) 0.000191365 - 1.917173851
223 RY*(3)H11 s(91.20%)p0.10(8.80%) 0.000169330 - 2.156909608
224 RY*(4)H11 s(1.45%)p67.83(98.55%) 0.000047499 - 2.584370963
225 RY*(5)H11 s(8.26%)p11.11(91.74%) 0.000042921 - 2.614163230
226 RY*(1)H12 s(99.79%)p0.00(0.21%) 0.000787804 - 1.266240088
227 RY*(2)H12 s(6.72%)p13.89(93.28%) 0.000177630 - 1.957727584
228 RY*(3)H12 s(74.40%)p0.34(25.60%) 0.000152378 - 2.140471726
229 RY*(4)H12 s(4.27%)p22.39(95.73%) 0.000044946 - 2.575870409
230 RY*(5)H12 s(14.87%)p5.72(85.13%) 0.000045773 - 2.535373937
231 RY*(1)Cl13 s(0.32%)p99.99(41.12%)d99.99(58.56%) 0.002244790 - 0.637593422
232 RY*(2)Cl13 s(0.00%)p1.00(35.19%)d1.84(64.81%) 0.002248278 - 0.642750176
233 RY*(3)Cl13 s(26.11%)p1.88(49.12%)d0.95(24.77%) 0.001561114 - 0.563350616
234 RY*(4)Cl13 s(36.36%)p1.29(46.88%)d0.46(16.76%) 0.000098730 - 0.597430123
235 RY*(5)Cl13 s(0.00%)p1.00(70.57%)d0.42(29.43%) 0.000075578 - 0.360115972
236 RY*(6)Cl13 s(9.10%)p7.07(64.36%)d2.92(26.54%) 0.000068200 - 1.481239691
237 RY*(7)Cl13 s(0.00%)p1.00(31.22%)d2.20(68.78%) 0.000034755 - 0.818684514
238 RY*(8)Cl13 s(0.02%)p99.99(99.97%)d0.19(0.00%) 0.000000254 - 22.445886990
239 RY*(9)Cl13 s(45.04%)p1.18(53.22%)d0.04(1.73%) 0.000001735 - 1.037740148
240 RY*(10)Cl13 s(73.11%)p0.36(26.41%)d0.01(0.47%) 0.000010156 - 1.032649316
241 RY*(11)Cl13 s(0.48%)p99.99(98.55%)d2.00(0.97%) 0.000000776 - 5.403648468
242 RY*(12)Cl13 s(0.28%)p99.99(99.68%)d0.16(0.04%) 0.000000073 - 22.566252048
243 RY*(13)Cl13 s(0.00%)p1.00(55.04%)d0.82(44.96%) 0.000009822 - 0.806747321
244 RY*(14)Cl13 s(99.36%)p0.00(0.42%)d0.00(0.22%) 0.000000137 - 16.437661027
245 RY*(15)Cl13 s(0.00%)p1.00(97.78%)d0.02(2.22%) 0.000000294 - 5.197511519
246 RY*(16)Cl13 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000006 - 22.628236505
247 RY*(17)Cl13 s(0.76%)p65.66(50.06%)d64.51(49.18%) 0.000007490 - 0.701455418
248 RY*(18)Cl13 s(0.57%)p1.01(0.58%)d99.99(98.85%) 0.000001082 - 2.561210080
249 RY*(19)Cl13 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 208.411571483
250 RY*(20)Cl13 s(0.00%)p1.00(9.16%)d9.91(90.84%) 0.000000414 - 2.335885201
251 RY*(21)Cl13 s(5.20%)p11.79(61.36%)d6.42(33.43%) 0.000009206 - 0.674290010
252 RY*(22)Cl13 s(0.00%)p1.00(1.07%)d92.13(98.93%) 0.000000994 - 2.346309581
253 RY*(23)Cl13 s(0.11%)p99.99(99.18%)d6.76(0.71%) 0.000001497 - 5.502608072
254 RY*(24)Cl13 s(0.34%)p1.23(0.41%)d99.99(99.25%) 0.000002350 - 2.564602014
255 RY*(25)Cl13 s(2.73%)p3.32(9.09%)d32.25(88.18%) 0.000004564 - 0.764780727
256 RY*(26)Cl13 s(0.01%)p1.00(0.13%)d99.99(99.86%) 0.000001808 - 2.436720220
257 RY*(1)H14 s(94.86%)p0.05(5.14%) 0.001100767 - 0.767029121
258 RY*(2)H14 s(64.23%)p0.56(35.77%) 0.000169462 - 2.355329516
259 RY*(3)H14 s(22.24%)p3.50(77.76%) 0.000113670 - 2.001640705
260 RY*(4)H14 s(7.36%)p12.58(92.64%) 0.000076879 - 2.139433004
261 RY*(5)H14 s(11.34%)p7.82(88.66%) 0.000043830 - 2.526021507
262 RY*(1)H15 s(94.86%)p0.05(5.14%) 0.001100767 - 0.767029121
263 RY*(2)H15 s(64.23%)p0.56(35.77%) 0.000169462 - 2.355329516
264 RY*(3)H15 s(22.24%)p3.50(77.76%) 0.000113670 - 2.001640705
265 RY*(4)H15 s(7.36%)p12.58(92.64%) 0.000076879 - 2.139433004
266 RY*(5)H15 s(11.34%)p7.82(88.66%) 0.000043830 - 2.526021507

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 127, 128 1.983428557 - -0.672892221
2 BD(1)C1-Cl13 129, 130 1.981846865 - -0.620322562
3 BD(1)C1-H14 131, 132 1.984611347 - -0.536026094
4 BD(1)C1-H15 133, 134 1.984611347 - -0.536026094
5 BD(1)C2-C3 135, 136 1.973331705 - -0.703483803
6 BD(1)C2-C7 137, 138 1.973344698 - -0.703444014
7 BD(2)C2-C7 139, 140 1.645908913 - -0.259784527
8 BD(1)C3-C4 141, 142 1.978396171 - -0.705055103
9 BD(2)C3-C4 143, 144 1.659413434 - -0.259142923
10 BD(1)C3-H12 145, 146 1.978511840 - -0.520360039
11 BD(1)C4-C5 147, 148 1.979340387 - -0.703855568
12 BD(1)C4-H11 149, 150 1.979214182 - -0.519047671
13 BD(1)C5-C6 151, 152 1.979340721 - -0.703854897
14 BD(2)C5-C6 153, 154 1.651451161 - -0.258212513
15 BD(1)C5-H10 155, 156 1.979339526 - -0.519696565
16 BD(1)C6-C7 157, 158 1.978394852 - -0.705054053
17 BD(1)C6-H9 159, 160 1.979213230 - -0.519047423
18 BD(1)C7-H8 161, 162 1.978510379 - -0.520358046
19 CR(1)C1 163 1.998982412 - -10.108415890
20 CR(1)C2 164 1.998986337 - -10.047566145
21 CR(1)C3 165 1.999041772 - -10.034959873
22 CR(1)C4 166 1.999156956 - -10.036397124
23 CR(1)C5 167 1.999154433 - -10.037142939
24 CR(1)C6 168 1.999156959 - -10.036397136
25 CR(1)C7 169 1.999041774 - -10.034959343
26 CR(1)Cl13 170 1.999999941 - -100.357844779
27 CR(2)Cl13 171 1.999831487 - -10.382072249
28 CR(3)Cl13 172 1.999956514 - -7.215973205
29 CR(4)Cl13 173 1.999989186 - -7.210498735
30 CR(5)Cl13 174 1.999992394 - -7.209341921
31 LP(1)Cl13 175 1.997357155 - -0.902996996
32 LP(2)Cl13 176 1.982125908 - -0.319576145
33 LP(3)Cl13 177 1.978214429 - -0.333546456
34 RY*(1)C1 178 0.005204723 - 0.611909684
35 RY*(2)C1 179 0.003422877 - 0.612883159
36 RY*(3)C1 180 0.001868211 - 0.936439712
37 RY*(4)C1 181 0.001679625 - 1.104958301
38 RY*(5)C1 182 0.001156823 - 1.020695167
39 RY*(6)C1 183 0.000283677 - 0.875946664
40 RY*(7)C1 184 0.000261068 - 2.277841579
41 RY*(8)C1 185 0.000160757 - 0.667386892
42 RY*(9)C1 186 0.000126183 - 1.184773435
43 RY*(10)C1 187 0.000037613 - 1.052095402
44 RY*(11)C1 188 0.000018133 - 1.873336334
45 RY*(12)C1 189 0.000014205 - 2.822790857
46 RY*(13)C1 190 0.000014101 - 0.905068537
47 RY*(14)C1 191 0.000001357 - 3.153704363
48 RY*(15)C1 192 0.000000899 - 2.052973569
49 RY*(16)C1 193 0.000007486 - 3.444402565
50 RY*(17)C1 194 0.000000594 - 20.899945474
51 RY*(18)C1 195 0.000005585 - 3.457871875
52 RY*(19)C1 196 0.000008710 - 2.224684825
53 RY*(20)C1 197 0.000009276 - 3.199305886
54 RY*(21)C1 198 0.000004134 - 3.145218013
55 RY*(22)C1 199 0.000000652 - 2.943312539
56 RY*(1)C2 200 0.006635718 - 1.232920851
57 RY*(2)C2 201 0.003599940 - 1.130013135
58 RY*(3)C2 202 0.003377656 - 0.818752577
59 RY*(4)C2 203 0.001162995 - 2.424386120
60 RY*(5)C2 204 0.000957605 - 1.761809722
61 RY*(6)C2 205 0.000470955 - 1.677541614
62 RY*(7)C2 206 0.000418586 - 2.662534114
63 RY*(8)C2 207 0.000344594 - 1.397953515
64 RY*(9)C2 208 0.000197269 - 1.786901824
65 RY*(10)C2 209 0.000128436 - 3.271268779
66 RY*(11)C2 210 0.000095482 - 2.520962183
67 RY*(12)C2 211 0.000067248 - 2.170372943
68 RY*(13)C2 212 0.000063381 - 2.974797738
69 RY*(14)C2 213 0.000043255 - 3.169775691
70 RY*(15)C2 214 0.000017308 - 1.680197801
71 RY*(16)C2 215 0.000004976 - 1.144471498
72 RY*(17)C2 216 0.000007229 - 1.794932308
73 RY*(18)C2 217 0.000002605 - 2.746700008
74 RY*(19)C2 218 0.000003615 - 19.102301079
75 RY*(20)C2 219 0.000001334 - 3.386919176
76 RY*(21)C2 220 0.000000684 - 3.280543451
77 RY*(22)C2 221 0.000004522 - 1.565662624
78 RY*(1)C3 222 0.006233389 - 1.295792223
79 RY*(2)C3 223 0.002519056 - 1.146320443
80 RY*(3)C3 224 0.001152647 - 0.485865735
81 RY*(4)C3 225 0.001084619 - 1.448759889
82 RY*(5)C3 226 0.000562593 - 1.569786540
83 RY*(6)C3 227 0.000388212 - 2.776129680
84 RY*(7)C3 228 0.000309113 - 1.562326626
85 RY*(8)C3 229 0.000227145 - 1.224572228
86 RY*(9)C3 230 0.000159409 - 1.710943458
87 RY*(10)C3 231 0.000120956 - 2.042421576
88 RY*(11)C3 232 0.000042636 - 3.922362997
89 RY*(12)C3 233 0.000048213 - 2.323718656
90 RY*(13)C3 234 0.000026607 - 1.149546550
91 RY*(14)C3 235 0.000028230 - 1.495059653
92 RY*(15)C3 236 0.000010446 - 2.843526780
93 RY*(16)C3 237 0.000000282 - 3.260603762
94 RY*(17)C3 238 0.000001415 - 20.167995730
95 RY*(18)C3 239 0.000005895 - 2.726664453
96 RY*(19)C3 240 0.000002943 - 1.930972282
97 RY*(20)C3 241 0.000001589 - 3.050893305
98 RY*(21)C3 242 0.000000387 - 1.450195157
99 RY*(22)C3 243 0.000000305 - 2.716865942
100 RY*(1)C4 244 0.006599097 - 1.251991499
101 RY*(2)C4 245 0.002235246 - 1.323484321
102 RY*(3)C4 246 0.000860262 - 0.448408384
103 RY*(4)C4 247 0.000721852 - 1.708341159
104 RY*(5)C4 248 0.000570441 - 1.718379321
105 RY*(6)C4 249 0.000359046 - 3.012080939
106 RY*(7)C4 250 0.000229877 - 1.967291839
107 RY*(8)C4 251 0.000114411 - 1.926983680
108 RY*(9)C4 252 0.000059156 - 2.292690769
109 RY*(10)C4 253 0.000066132 - 1.511937131
110 RY*(11)C4 254 0.000030174 - 1.809085415
111 RY*(12)C4 255 0.000029819 - 2.267378870
112 RY*(13)C4 256 0.000010756 - 1.536567310
113 RY*(14)C4 257 0.000005565 - 1.778929543
114 RY*(15)C4 258 0.000002586 - 1.761811827
115 RY*(16)C4 259 0.000012393 - 3.130283559
116 RY*(17)C4 260 0.000002536 - 1.750561921
117 RY*(18)C4 261 0.000004229 - 1.530896100
118 RY*(19)C4 262 0.000000443 - 2.719319473
119 RY*(20)C4 263 0.000000431 - 3.186599848
120 RY*(21)C4 264 0.000000801 - 20.488331918
121 RY*(22)C4 265 0.000000527 - 2.712453672
122 RY*(1)C5 266 0.006362455 - 1.270948992
123 RY*(2)C5 267 0.002191065 - 1.339088274
124 RY*(3)C5 268 0.000890000 - 0.474542873
125 RY*(4)C5 269 0.000736713 - 1.722919305
126 RY*(5)C5 270 0.000709906 - 1.330065058
127 RY*(6)C5 271 0.000355327 - 3.034696709
128 RY*(7)C5 272 0.000185162 - 1.875372975
129 RY*(8)C5 273 0.000132075 - 1.363486440
130 RY*(9)C5 274 0.000070672 - 2.455712073
131 RY*(10)C5 275 0.000058882 - 2.746171426
132 RY*(11)C5 276 0.000027953 - 2.952083043
133 RY*(12)C5 277 0.000022598 - 2.916826920
134 RY*(13)C5 278 0.000000623 - 1.294375209
135 RY*(14)C5 279 0.000000137 - 2.920215766
136 RY*(15)C5 280 0.000001041 - 2.134427128
137 RY*(16)C5 281 0.000000734 - 1.434284637
138 RY*(17)C5 282 0.000003635 - 0.438001732
139 RY*(18)C5 283 0.000000096 - 2.783591183
140 RY*(19)C5 284 0.000001546 - 18.871962134
141 RY*(20)C5 285 0.000003269 - 3.374100369
142 RY*(21)C5 286 0.000003073 - 2.147773368
143 RY*(22)C5 287 0.000002227 - 2.997207552
144 RY*(1)C6 288 0.006599034 - 1.252000703
145 RY*(2)C6 289 0.002235205 - 1.323493678
146 RY*(3)C6 290 0.000861982 - 0.445693931
147 RY*(4)C6 291 0.000721865 - 1.707194157
148 RY*(5)C6 292 0.000570480 - 1.718260271
149 RY*(6)C6 293 0.000361458 - 3.014156773
150 RY*(7)C6 294 0.000229885 - 1.966784746
151 RY*(8)C6 295 0.000114401 - 1.926501778
152 RY*(9)C6 296 0.000059156 - 2.292957032
153 RY*(10)C6 297 0.000066082 - 1.513535132
154 RY*(11)C6 298 0.000030054 - 1.792441773
155 RY*(12)C6 299 0.000029937 - 2.284279155
156 RY*(13)C6 300 0.000013584 - 3.030800425
157 RY*(14)C6 301 0.000005409 - 1.735300923
158 RY*(15)C6 302 0.000002532 - 1.788995850
159 RY*(16)C6 303 0.000000703 - 2.695143240
160 RY*(17)C6 304 0.000000411 - 2.727894049
161 RY*(18)C6 305 0.000004327 - 1.596720487
162 RY*(19)C6 306 0.000000796 - 20.521400746
163 RY*(20)C6 307 0.000000486 - 3.270994937
164 RY*(21)C6 308 0.000009943 - 1.398899691
165 RY*(22)C6 309 0.000002066 - 1.830399538
166 RY*(1)C7 310 0.006233363 - 1.295798701
167 RY*(2)C7 311 0.002518912 - 1.145991371
168 RY*(3)C7 312 0.001191365 - 0.488270624
169 RY*(4)C7 313 0.001086305 - 1.486246127
170 RY*(5)C7 314 0.000563777 - 1.567559408
171 RY*(6)C7 315 0.000385581 - 2.758296236
172 RY*(7)C7 316 0.000310875 - 1.514495588
173 RY*(8)C7 317 0.000226921 - 1.235559072
174 RY*(9)C7 318 0.000159465 - 1.708047710
175 RY*(10)C7 319 0.000120805 - 2.054976356
176 RY*(11)C7 320 0.000042653 - 3.928610836
177 RY*(12)C7 321 0.000048255 - 2.324119472
178 RY*(13)C7 322 0.000026658 - 1.147153390
179 RY*(14)C7 323 0.000028117 - 1.496098231
180 RY*(15)C7 324 0.000010329 - 2.882377994
181 RY*(16)C7 325 0.000000280 - 3.255219525
182 RY*(17)C7 326 0.000001411 - 20.167962227
183 RY*(18)C7 327 0.000005870 - 2.732030809
184 RY*(19)C7 328 0.000002992 - 1.933247075
185 RY*(20)C7 329 0.000001673 - 3.025554331
186 RY*(21)C7 330 0.000000403 - 1.438699547
187 RY*(22)C7 331 0.000000308 - 2.714634722
188 RY*(1)H8 332 0.000787804 - 1.266240087
189 RY*(2)H8 333 0.000177630 - 1.957727584
190 RY*(3)H8 334 0.000152378 - 2.140471721
191 RY*(4)H8 335 0.000044946 - 2.575870410
192 RY*(5)H8 336 0.000045773 - 2.535373942
193 RY*(1)H9 337 0.000556441 - 1.127921885
194 RY*(2)H9 338 0.000191365 - 1.917173851
195 RY*(3)H9 339 0.000169330 - 2.156909608
196 RY*(4)H9 340 0.000047499 - 2.584370963
197 RY*(5)H9 341 0.000042921 - 2.614163231
198 RY*(1)H10 342 0.000407385 - 1.184045864
199 RY*(2)H10 343 0.000190790 - 1.915025223
200 RY*(3)H10 344 0.000163790 - 2.139053504
201 RY*(4)H10 345 0.000048679 - 2.547218081
202 RY*(5)H10 346 0.000030951 - 2.608536606
203 RY*(1)H11 347 0.000556441 - 1.127921886
204 RY*(2)H11 348 0.000191365 - 1.917173851
205 RY*(3)H11 349 0.000169330 - 2.156909608
206 RY*(4)H11 350 0.000047499 - 2.584370963
207 RY*(5)H11 351 0.000042921 - 2.614163230
208 RY*(1)H12 352 0.000787804 - 1.266240088
209 RY*(2)H12 353 0.000177630 - 1.957727584
210 RY*(3)H12 354 0.000152378 - 2.140471726
211 RY*(4)H12 355 0.000044946 - 2.575870409
212 RY*(5)H12 356 0.000045773 - 2.535373937
213 RY*(1)Cl13 357 0.002244790 - 0.637593422
214 RY*(2)Cl13 358 0.002248278 - 0.642750176
215 RY*(3)Cl13 359 0.001561114 - 0.563350616
216 RY*(4)Cl13 360 0.000098730 - 0.597430123
217 RY*(5)Cl13 361 0.000075578 - 0.360115972
218 RY*(6)Cl13 362 0.000068200 - 1.481239691
219 RY*(7)Cl13 363 0.000034755 - 0.818684514
220 RY*(8)Cl13 364 0.000000254 - 22.445886990
221 RY*(9)Cl13 365 0.000001735 - 1.037740148
222 RY*(10)Cl13 366 0.000010156 - 1.032649316
223 RY*(11)Cl13 367 0.000000776 - 5.403648468
224 RY*(12)Cl13 368 0.000000073 - 22.566252048
225 RY*(13)Cl13 369 0.000009822 - 0.806747321
226 RY*(14)Cl13 370 0.000000137 - 16.437661027
227 RY*(15)Cl13 371 0.000000294 - 5.197511519
228 RY*(16)Cl13 372 0.000000006 - 22.628236505
229 RY*(17)Cl13 373 0.000007490 - 0.701455418
230 RY*(18)Cl13 374 0.000001082 - 2.561210080
231 RY*(19)Cl13 375 0.000000000 - 208.411571483
232 RY*(20)Cl13 376 0.000000414 - 2.335885201
233 RY*(21)Cl13 377 0.000009206 - 0.674290010
234 RY*(22)Cl13 378 0.000000994 - 2.346309581
235 RY*(23)Cl13 379 0.000001497 - 5.502608072
236 RY*(24)Cl13 380 0.000002350 - 2.564602014
237 RY*(25)Cl13 381 0.000004564 - 0.764780727
238 RY*(26)Cl13 382 0.000001808 - 2.436720220
239 RY*(1)H14 383 0.001100767 - 0.767029121
240 RY*(2)H14 384 0.000169462 - 2.355329516
241 RY*(3)H14 385 0.000113670 - 2.001640705
242 RY*(4)H14 386 0.000076879 - 2.139433004
243 RY*(5)H14 387 0.000043830 - 2.526021507
244 RY*(1)H15 388 0.001100767 - 0.767029121
245 RY*(2)H15 389 0.000169462 - 2.355329516
246 RY*(3)H15 390 0.000113670 - 2.001640705
247 RY*(4)H15 391 0.000076879 - 2.139433004
248 RY*(5)H15 392 0.000043830 - 2.526021507
249 BD*(1)C1-C2 0.025622675 - 0.410695422
250 BD*(1)C1-Cl13 0.048794506 - 0.071099255
251 BD*(1)C1-H14 0.015429611 - 0.388032596
252 BD*(1)C1-H15 0.015429611 - 0.388032596
253 BD*(1)C2-C3 0.025037306 - 0.558164632
254 BD*(1)C2-C7 0.025065516 - 0.558110129
255 BD*(2)C2-C7 0.362201545 - 0.023769255
256 BD*(1)C3-C4 0.014915017 - 0.566234520
257 BD*(2)C3-C4 0.316937410 - 0.023376897
258 BD*(1)C3-H12 0.013900576 - 0.431287027
259 BD*(1)C4-C5 0.016123438 - 0.564247018
260 BD*(1)C4-H11 0.013648731 - 0.434376277
261 BD*(1)C5-C6 0.016124007 - 0.564245930
262 BD*(2)C5-C6 0.327376415 - 0.022722547
263 BD*(1)C5-H10 0.013685055 - 0.436559584
264 BD*(1)C6-C7 0.014914808 - 0.566234265
265 BD*(1)C6-H9 0.013649492 - 0.434375756
266 BD*(1)C7-H8 0.013900958 - 0.431286582

Quote

REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850