WebMO Job Summary

384994: C6H7N aniline Cs, 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) Geom=Connectivity
Method B3LYP
Stoichiometry C6H7N
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -287.694888529 Hartree
Dipole Moment 1.5787 Debye
Server class (386577)
CPU time 76 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.6525377 0.18854836235
b 2.5996298 0.08671431621
c 1.7835250 0.05949199029

Partial Charges

Atom Symbol Charge
1 C 0.370557  
2 C -0.170473  
3 C -0.098003  
4 C -0.148319  
5 C -0.098003  
6 C -0.170473  
7 H 0.068497  
8 H 0.079665  
9 H 0.077245  
10 H 0.079665  
11 H 0.068497  
12 N -0.491923  
13 H 0.216534  
14 H 0.216534  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.32308
2 - 2 - -10.21406
3 - 2 - -10.1713
4 - 2 - -10.1713
5 - 2 - -10.16696
6 - 2 - -10.16695
7 - 2 - -10.16143
8 - 2 - -0.92472
9 - 2 - -0.84076
10 - 2 - -0.74733
11 - 2 - -0.72901
12 - 2 - -0.61517
13 - 2 - -0.60143
14 - 2 - -0.52891
15 - 2 - -0.51318
16 - 2 - -0.48039
17 - 2 - -0.43551
18 - 2 - -0.4328
19 - 2 - -0.42114
20 - 2 - -0.3879
21 - 2 - -0.36114
22 - 2 - -0.34462
23 - 2 - -0.31686
24 - 2 - -0.25478
25 - 2 - -0.21296
26 - 0 - -0.01301
27 - 0 - -0.00393
28 - 0 - 0.00314
29 - 0 - 0.01492
30 - 0 - 0.02108
31 - 0 - 0.04067
32 - 0 - 0.04405
33 - 0 - 0.06448
34 - 0 - 0.06892
35 - 0 - 0.07712
36 - 0 - 0.08603
37 - 0 - 0.09141
38 - 0 - 0.09308
39 - 0 - 0.11928
40 - 0 - 0.12894
41 - 0 - 0.1306
42 - 0 - 0.13205
43 - 0 - 0.1402
44 - 0 - 0.14379
45 - 0 - 0.14516
46 - 0 - 0.16655
47 - 0 - 0.17125
48 - 0 - 0.17861
49 - 0 - 0.18019
50 - 0 - 0.19694
51 - 0 - 0.1972
52 - 0 - 0.2024
53 - 0 - 0.20512
54 - 0 - 0.20836
55 - 0 - 0.21108
56 - 0 - 0.21984
57 - 0 - 0.22321
58 - 0 - 0.23351
59 - 0 - 0.24973
60 - 0 - 0.25386
61 - 0 - 0.26285
62 - 0 - 0.27478
63 - 0 - 0.28407
64 - 0 - 0.29058
65 - 0 - 0.32455
66 - 0 - 0.32542
67 - 0 - 0.34613
68 - 0 - 0.36312
69 - 0 - 0.44205
70 - 0 - 0.44236
71 - 0 - 0.48538
72 - 0 - 0.50647
73 - 0 - 0.52052
74 - 0 - 0.52516
75 - 0 - 0.53294
76 - 0 - 0.53501
77 - 0 - 0.53954
78 - 0 - 0.5442
79 - 0 - 0.54748
80 - 0 - 0.55092
81 - 0 - 0.57001
82 - 0 - 0.60404
83 - 0 - 0.623
84 - 0 - 0.62548
85 - 0 - 0.64522
86 - 0 - 0.64593
87 - 0 - 0.6552
88 - 0 - 0.66622
89 - 0 - 0.67811
90 - 0 - 0.67875
91 - 0 - 0.69703
92 - 0 - 0.71181
93 - 0 - 0.74744
94 - 0 - 0.7566
95 - 0 - 0.77357
96 - 0 - 0.77414
97 - 0 - 0.78248
98 - 0 - 0.80053
99 - 0 - 0.81211
100 - 0 - 0.81212
101 - 0 - 0.81588
102 - 0 - 0.82798
103 - 0 - 0.83864
104 - 0 - 0.84498
105 - 0 - 0.85608
106 - 0 - 0.8675
107 - 0 - 0.87433
108 - 0 - 0.87636
109 - 0 - 0.99401
110 - 0 - 1.0067
111 - 0 - 1.09518
112 - 0 - 1.12124
113 - 0 - 1.124
114 - 0 - 1.1307
115 - 0 - 1.18771
116 - 0 - 1.20912
117 - 0 - 1.23211
118 - 0 - 1.25183
119 - 0 - 1.28292
120 - 0 - 1.29135
121 - 0 - 1.30877
122 - 0 - 1.31565
123 - 0 - 1.33554
124 - 0 - 1.34092
125 - 0 - 1.35361
126 - 0 - 1.38702
127 - 0 - 1.42316
128 - 0 - 1.45899
129 - 0 - 1.48466
130 - 0 - 1.49794
131 - 0 - 1.51348
132 - 0 - 1.55089
133 - 0 - 1.55126
134 - 0 - 1.59221
135 - 0 - 1.59659
136 - 0 - 1.63499
137 - 0 - 1.69297
138 - 0 - 1.69989
139 - 0 - 1.75014
140 - 0 - 1.78311
141 - 0 - 1.8054
142 - 0 - 1.85748
143 - 0 - 1.87087
144 - 0 - 1.93264
145 - 0 - 2.00062
146 - 0 - 2.00837
147 - 0 - 2.11674
148 - 0 - 2.16827
149 - 0 - 2.18234
150 - 0 - 2.23368
151 - 0 - 2.29792
152 - 0 - 2.33847
153 - 0 - 2.35026
154 - 0 - 2.47867
155 - 0 - 2.54544
156 - 0 - 2.59595
157 - 0 - 2.60162
158 - 0 - 2.63592
159 - 0 - 2.65918
160 - 0 - 2.67526
161 - 0 - 2.73658
162 - 0 - 2.74463
163 - 0 - 2.75051
164 - 0 - 2.77711
165 - 0 - 2.78076
166 - 0 - 2.82191
167 - 0 - 2.84612
168 - 0 - 2.85134
169 - 0 - 2.85708
170 - 0 - 2.87907
171 - 0 - 2.93826
172 - 0 - 2.98002
173 - 0 - 3.04925
174 - 0 - 3.11335
175 - 0 - 3.12055
176 - 0 - 3.12835
177 - 0 - 3.14232
178 - 0 - 3.19765
179 - 0 - 3.19934
180 - 0 - 3.26941
181 - 0 - 3.29629
182 - 0 - 3.30015
183 - 0 - 3.30774
184 - 0 - 3.32485
185 - 0 - 3.33811
186 - 0 - 3.39992
187 - 0 - 3.42752
188 - 0 - 3.42915
189 - 0 - 3.45763
190 - 0 - 3.46788
191 - 0 - 3.52667
192 - 0 - 3.58101
193 - 0 - 3.58495
194 - 0 - 3.58997
195 - 0 - 3.60831
196 - 0 - 3.61699
197 - 0 - 3.63546
198 - 0 - 3.66753
199 - 0 - 3.75281
200 - 0 - 3.756
201 - 0 - 3.77002
202 - 0 - 3.80912
203 - 0 - 3.81689
204 - 0 - 3.87618
205 - 0 - 3.90658
206 - 0 - 3.93348
207 - 0 - 3.93993
208 - 0 - 3.94509
209 - 0 - 4.00997
210 - 0 - 4.02064
211 - 0 - 4.03959
212 - 0 - 4.35238
213 - 0 - 4.53242
214 - 0 - 4.61955
215 - 0 - 4.76536
216 - 0 - 4.81953
217 - 0 - 4.86341
218 - 0 - 4.99318
219 - 0 - 5.02297
220 - 0 - 5.08709
221 - 0 - 5.10143
222 - 0 - 5.29569
223 - 0 - 5.36909
224 - 0 - 5.38486
225 - 0 - 23.62697
226 - 0 - 23.99914
227 - 0 - 24.01126
228 - 0 - 24.08304
229 - 0 - 24.11009
230 - 0 - 24.14049
231 - 0 - 35.7099
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.16400  
2 C -0.25428  
3 C -0.18230  
4 C -0.24633  
5 C -0.18230  
6 C -0.25428  
7 H 0.19955  
8 H 0.20290  
9 H 0.20431  
10 H 0.20290  
11 H 0.19955  
12 N -0.79687  
13 H 0.37157  
14 H 0.37157  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998990484 - -10.072127240
2 C1 Val(2S) 0.843703933 - -0.126758994
3 C1 Ryd(3S) 0.000981825 - 1.386412376
4 C1 Ryd(4S) 0.000120028 - 4.064033658
5 C1 Ryd(5S) 0.000010598 - 17.747635320
6 C1 Val(2p) 0.967588757 - -0.105034879
7 C1 Ryd(4p) 0.001059833 - 0.603590556
8 C1 Ryd(3p) 0.000460112 - 0.413090707
9 C1 Ryd(5p) 0.000061705 - 2.633654106
10 C1 Val(2p) 0.902540817 - -0.040585380
11 C1 Ryd(4p) 0.006573682 - 1.078969233
12 C1 Ryd(3p) 0.000281468 - 0.594083379
13 C1 Ryd(5p) 0.000133550 - 3.227718281
14 C1 Val(2p) 1.102737462 - -0.061283951
15 C1 Ryd(4p) 0.004113486 - 1.177947804
16 C1 Ryd(3p) 0.000521263 - 0.453125653
17 C1 Ryd(5p) 0.000146525 - 3.154625833
18 C1 Ryd(3d) 0.000870434 - 2.001109917
19 C1 Ryd(4d) 0.000203446 - 2.596685190
20 C1 Ryd(3d) 0.000298913 - 1.978211737
21 C1 Ryd(4d) 0.000095870 - 2.633736870
22 C1 Ryd(3d) 0.000487891 - 2.480527754
23 C1 Ryd(4d) 0.000908108 - 3.429792763
24 C1 Ryd(3d) 0.000831073 - 2.167038426
25 C1 Ryd(4d) 0.000343258 - 3.041512362
26 C1 Ryd(3d) 0.000782818 - 2.582954498
27 C1 Ryd(4d) 0.001152006 - 3.190389488
28 C2 Cor(1S) 1.999038364 - -10.019393955
29 C2 Val(2S) 0.937721410 - -0.153385572
30 C2 Ryd(3S) 0.001562739 - 0.948047611
31 C2 Ryd(4S) 0.000073133 - 1.200557236
32 C2 Ryd(5S) 0.000015779 - 21.564770346
33 C2 Val(2p) 1.067202931 - -0.107367669
34 C2 Ryd(4p) 0.001526314 - 0.519317836
35 C2 Ryd(3p) 0.000452101 - 0.344692800
36 C2 Ryd(5p) 0.000028953 - 2.763896901
37 C2 Val(2p) 1.100522109 - -0.052525411
38 C2 Ryd(4p) 0.004994066 - 0.989412682
39 C2 Ryd(3p) 0.000356204 - 0.543707387
40 C2 Ryd(5p) 0.000153602 - 3.327046931
41 C2 Val(2p) 1.130051779 - -0.051399677
42 C2 Ryd(4p) 0.004864611 - 1.048248203
43 C2 Ryd(3p) 0.000354196 - 0.522904134
44 C2 Ryd(5p) 0.000116442 - 3.333805183
45 C2 Ryd(3d) 0.000241123 - 1.328967319
46 C2 Ryd(4d) 0.000171082 - 3.121934226
47 C2 Ryd(3d) 0.000432134 - 1.284008079
48 C2 Ryd(4d) 0.000050347 - 3.084544729
49 C2 Ryd(3d) 0.000890196 - 2.070506993
50 C2 Ryd(4d) 0.000815817 - 3.652077780
51 C2 Ryd(3d) 0.001314715 - 2.008016409
52 C2 Ryd(4d) 0.000077482 - 3.456094978
53 C2 Ryd(3d) 0.000950008 - 1.842505959
54 C2 Ryd(4d) 0.000304952 - 3.556237601
55 C3 Cor(1S) 1.999161737 - -10.023687502
56 C3 Val(2S) 0.946789324 - -0.157441822
57 C3 Ryd(3S) 0.001236743 - 1.346151700
58 C3 Ryd(4S) 0.000098472 - 1.886303313
59 C3 Ryd(5S) 0.000004430 - 20.289982304
60 C3 Val(2p) 0.985950867 - -0.101607124
61 C3 Ryd(4p) 0.000976545 - 0.517270180
62 C3 Ryd(3p) 0.000375644 - 0.322954594
63 C3 Ryd(5p) 0.000016884 - 2.762263728
64 C3 Val(2p) 1.084296886 - -0.041925140
65 C3 Ryd(4p) 0.004940115 - 0.893915509
66 C3 Ryd(3p) 0.000382930 - 0.484347167
67 C3 Ryd(5p) 0.000156095 - 3.416472291
68 C3 Val(2p) 1.145860537 - -0.046141141
69 C3 Ryd(4p) 0.006650955 - 1.024104599
70 C3 Ryd(3p) 0.000276954 - 0.396186893
71 C3 Ryd(5p) 0.000093834 - 3.449526867
72 C3 Ryd(3d) 0.000339048 - 1.446493107
73 C3 Ryd(4d) 0.000131742 - 3.020853887
74 C3 Ryd(3d) 0.000266729 - 1.385489737
75 C3 Ryd(4d) 0.000103489 - 2.959732462
76 C3 Ryd(3d) 0.000744662 - 2.170558980
77 C3 Ryd(4d) 0.000701889 - 3.558003858
78 C3 Ryd(3d) 0.001289854 - 2.079221974
79 C3 Ryd(4d) 0.000150851 - 3.359472957
80 C3 Ryd(3d) 0.000837842 - 1.904788747
81 C3 Ryd(4d) 0.000460525 - 3.453442544
82 C4 Cor(1S) 1.999140085 - -10.014980071
83 C4 Val(2S) 0.945578525 - -0.151941718
84 C4 Ryd(3S) 0.001278065 - 1.000458748
85 C4 Ryd(4S) 0.000096930 - 1.080067165
86 C4 Ryd(5S) 0.000011669 - 21.549210624
87 C4 Val(2p) 1.048268654 - -0.099806853
88 C4 Ryd(4p) 0.002049726 - 0.500067555
89 C4 Ryd(3p) 0.000369943 - 0.339131640
90 C4 Ryd(5p) 0.000023005 - 2.760599713
91 C4 Val(2p) 1.171193267 - -0.045342647
92 C4 Ryd(4p) 0.006667718 - 1.088317053
93 C4 Ryd(3p) 0.000294913 - 0.509838356
94 C4 Ryd(5p) 0.000056381 - 3.364144690
95 C4 Val(2p) 1.060843453 - -0.041111711
96 C4 Ryd(4p) 0.004874763 - 0.764410396
97 C4 Ryd(3p) 0.000489509 - 0.612389610
98 C4 Ryd(5p) 0.000212181 - 3.317285686
99 C4 Ryd(3d) 0.000330170 - 1.406422330
100 C4 Ryd(4d) 0.000060949 - 2.899663132
101 C4 Ryd(3d) 0.000140751 - 1.508572978
102 C4 Ryd(4d) 0.000145349 - 2.997555361
103 C4 Ryd(3d) 0.000798848 - 2.095931928
104 C4 Ryd(4d) 0.000402363 - 3.482194486
105 C4 Ryd(3d) 0.001066440 - 1.709291225
106 C4 Ryd(4d) 0.000365638 - 3.281327826
107 C4 Ryd(3d) 0.001033056 - 2.384173000
108 C4 Ryd(4d) 0.000540000 - 3.487356237
109 C5 Cor(1S) 1.999161737 - -10.023687502
110 C5 Val(2S) 0.946789324 - -0.157441822
111 C5 Ryd(3S) 0.001236743 - 1.346151692
112 C5 Ryd(4S) 0.000098472 - 1.886302762
113 C5 Ryd(5S) 0.000004430 - 20.289982861
114 C5 Val(2p) 0.985950867 - -0.101607124
115 C5 Ryd(4p) 0.000976545 - 0.517270180
116 C5 Ryd(3p) 0.000375644 - 0.322954594
117 C5 Ryd(5p) 0.000016884 - 2.762263728
118 C5 Val(2p) 1.084296886 - -0.041925140
119 C5 Ryd(4p) 0.004940115 - 0.893915509
120 C5 Ryd(3p) 0.000382930 - 0.484347168
121 C5 Ryd(5p) 0.000156095 - 3.416472291
122 C5 Val(2p) 1.145860537 - -0.046141141
123 C5 Ryd(4p) 0.006650955 - 1.024104599
124 C5 Ryd(3p) 0.000276954 - 0.396186894
125 C5 Ryd(5p) 0.000093834 - 3.449526867
126 C5 Ryd(3d) 0.000339048 - 1.446493107
127 C5 Ryd(4d) 0.000131742 - 3.020853887
128 C5 Ryd(3d) 0.000266729 - 1.385489737
129 C5 Ryd(4d) 0.000103489 - 2.959732462
130 C5 Ryd(3d) 0.000744662 - 2.170558980
131 C5 Ryd(4d) 0.000701889 - 3.558003858
132 C5 Ryd(3d) 0.001289854 - 2.079221974
133 C5 Ryd(4d) 0.000150851 - 3.359472957
134 C5 Ryd(3d) 0.000837842 - 1.904788747
135 C5 Ryd(4d) 0.000460525 - 3.453442544
136 C6 Cor(1S) 1.999038364 - -10.019393955
137 C6 Val(2S) 0.937721410 - -0.153385572
138 C6 Ryd(3S) 0.001562739 - 0.948047608
139 C6 Ryd(4S) 0.000073133 - 1.200556752
140 C6 Ryd(5S) 0.000015779 - 21.564770833
141 C6 Val(2p) 1.067202931 - -0.107367669
142 C6 Ryd(4p) 0.001526314 - 0.519317836
143 C6 Ryd(3p) 0.000452101 - 0.344692799
144 C6 Ryd(5p) 0.000028953 - 2.763896902
145 C6 Val(2p) 1.100522109 - -0.052525411
146 C6 Ryd(4p) 0.004994066 - 0.989412682
147 C6 Ryd(3p) 0.000356204 - 0.543707385
148 C6 Ryd(5p) 0.000153602 - 3.327046932
149 C6 Val(2p) 1.130051779 - -0.051399677
150 C6 Ryd(4p) 0.004864611 - 1.048248203
151 C6 Ryd(3p) 0.000354196 - 0.522904132
152 C6 Ryd(5p) 0.000116442 - 3.333805184
153 C6 Ryd(3d) 0.000241123 - 1.328967320
154 C6 Ryd(4d) 0.000171082 - 3.121934226
155 C6 Ryd(3d) 0.000432134 - 1.284008079
156 C6 Ryd(4d) 0.000050347 - 3.084544729
157 C6 Ryd(3d) 0.000890196 - 2.070506993
158 C6 Ryd(4d) 0.000815817 - 3.652077780
159 C6 Ryd(3d) 0.001314715 - 2.008016409
160 C6 Ryd(4d) 0.000077482 - 3.456094978
161 C6 Ryd(3d) 0.000950008 - 1.842505959
162 C6 Ryd(4d) 0.000304952 - 3.556237601
163 H7 Val(1S) 0.798745125 - 0.040844565
164 H7 Ryd(2S) 0.000833629 - 1.179273429
165 H7 Ryd(3S) 0.000139724 - 1.857104554
166 H7 Ryd(2p) 0.000233652 - 1.949012757
167 H7 Ryd(2p) 0.000145734 - 2.662037636
168 H7 Ryd(2p) 0.000353218 - 2.816661663
169 H8 Val(1S) 0.795720759 - 0.052480353
170 H8 Ryd(2S) 0.000563500 - 1.027286392
171 H8 Ryd(3S) 0.000149633 - 2.039420174
172 H8 Ryd(2p) 0.000200927 - 1.922664196
173 H8 Ryd(2p) 0.000134435 - 2.647419056
174 H8 Ryd(2p) 0.000330055 - 2.811101722
175 H9 Val(1S) 0.794363853 - 0.057068250
176 H9 Ryd(2S) 0.000498047 - 1.025867536
177 H9 Ryd(3S) 0.000147952 - 2.035216496
178 H9 Ryd(2p) 0.000219879 - 1.931332821
179 H9 Ryd(2p) 0.000408664 - 2.902758316
180 H9 Ryd(2p) 0.000047902 - 2.554391850
181 H10 Val(1S) 0.795720759 - 0.052480353
182 H10 Ryd(2S) 0.000563500 - 1.027286392
183 H10 Ryd(3S) 0.000149633 - 2.039420174
184 H10 Ryd(2p) 0.000200927 - 1.922664196
185 H10 Ryd(2p) 0.000134435 - 2.647419056
186 H10 Ryd(2p) 0.000330055 - 2.811101722
187 H11 Val(1S) 0.798745125 - 0.040844565
188 H11 Ryd(2S) 0.000833629 - 1.179273429
189 H11 Ryd(3S) 0.000139724 - 1.857104554
190 H11 Ryd(2p) 0.000233652 - 1.949012757
191 H11 Ryd(2p) 0.000145734 - 2.662037636
192 H11 Ryd(2p) 0.000353218 - 2.816661663
193 N12 Cor(1S) 1.999423901 - -14.149386868
194 N12 Val(2S) 1.342471559 - -0.562069474
195 N12 Ryd(3S) 0.000272147 - 1.117261021
196 N12 Ryd(4S) 0.000095754 - 1.426234007
197 N12 Ryd(5S) 0.000000953 - 35.152293908
198 N12 Val(2p) 1.764485231 - -0.245430402
199 N12 Ryd(3p) 0.006355831 - 0.412144167
200 N12 Ryd(4p) 0.000068502 - 0.665819846
201 N12 Ryd(5p) 0.000011941 - 3.902342439
202 N12 Val(2p) 1.302966656 - -0.219460302
203 N12 Ryd(3p) 0.002452673 - 0.520303672
204 N12 Ryd(4p) 0.000422857 - 0.654956057
205 N12 Ryd(5p) 0.000062335 - 4.468381025
206 N12 Val(2p) 1.363022326 - -0.206712053
207 N12 Ryd(3p) 0.002940964 - 0.677842534
208 N12 Ryd(4p) 0.000053696 - 0.763448300
209 N12 Ryd(5p) 0.000033003 - 4.550332309
210 N12 Ryd(3d) 0.001682589 - 1.358961777
211 N12 Ryd(4d) 0.000031186 - 4.877849781
212 N12 Ryd(3d) 0.003659231 - 1.413624631
213 N12 Ryd(4d) 0.000016546 - 4.920245828
214 N12 Ryd(3d) 0.000436808 - 1.595753879
215 N12 Ryd(4d) 0.000195563 - 5.053633820
216 N12 Ryd(3d) 0.003559436 - 1.570770752
217 N12 Ryd(4d) 0.000052271 - 4.945147442
218 N12 Ryd(3d) 0.002055821 - 1.488912383
219 N12 Ryd(4d) 0.000035363 - 4.943591409
220 H13 Val(1S) 0.626585005 - 0.077289777
221 H13 Ryd(2S) 0.000719807 - 1.023924262
222 H13 Ryd(3S) 0.000218195 - 1.934120714
223 H13 Ryd(2p) 0.000493794 - 2.064819474
224 H13 Ryd(2p) 0.000197272 - 2.253414162
225 H13 Ryd(2p) 0.000215795 - 2.631757939
226 H14 Val(1S) 0.626585005 - 0.077289777
227 H14 Ryd(2S) 0.000719807 - 1.023924262
228 H14 Ryd(3S) 0.000218195 - 1.934120714
229 H14 Ryd(2p) 0.000493794 - 2.064819474
230 H14 Ryd(2p) 0.000197272 - 2.253414162
231 H14 Ryd(2p) 0.000215795 - 2.631757939

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(35.91%)p1.78(64.04%)d0.00(0.05%) 1.018769384 - -0.073338318
2 BD(1)C2(C1) 2s(34.93%)p1.86(64.93%)d0.00(0.14%) 0.977450845 - -0.053375391
3 BD(1)C1(C6) 1s(35.91%)p1.78(64.04%)d0.00(0.05%) 1.018773964 - -0.073343367
4 BD(1)C6(C1) 6s(34.93%)p1.86(64.93%)d0.00(0.14%) 0.977462923 - -0.053379573
5 BD(2)C1(C6) 1s(0.01%)p1.00(99.96%)d0.00(0.03%) 0.968673667 - -0.106070421
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.03%) 1.068435114 - -0.108549907
7 BD(1)C1(N12) 1s(27.93%)p2.58(71.99%)d0.00(0.08%) 0.815372853 - -0.069428481
8 BD(1)N12(C1) 12s(37.44%)p1.67(62.35%)d0.01(0.21%) 1.195892221 - -0.303465273
9 BD(1)C2(C3) 2s(36.65%)p1.73(63.23%)d0.00(0.11%) 1.004200924 - -0.056930444
10 BD(1)C3(C2) 3s(35.72%)p1.80(64.16%)d0.00(0.12%) 0.986837482 - -0.050991434
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.068429764 - -0.108337178
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.986785562 - -0.102426545
13 BD(1)C2(H11) 2s(28.28%)p2.53(71.68%)d0.00(0.04%) 1.193378884 - -0.127852341
14 BD(1)H11(C2) 11s(99.95%)p0.00(0.05%) 0.799134936 - 0.043261024
15 BD(1)C3(C4) 3s(36.09%)p1.77(63.80%)d0.00(0.11%) 1.001020186 - -0.054781922
16 BD(1)C4(C3) 4s(35.51%)p1.81(64.37%)d0.00(0.12%) 0.993413403 - -0.049903362
17 BD(1)C3(H10) 3s(28.07%)p2.56(71.89%)d0.00(0.05%) 1.196510686 - -0.121477845
18 BD(1)H10(C3) 10s(99.96%)p0.00(0.04%) 0.796080184 - 0.054505440
19 BD(1)C4(C5) 4s(35.51%)p1.81(64.37%)d0.00(0.12%) 0.993413594 - -0.049903315
20 BD(1)C5(C4) 5s(36.09%)p1.77(63.80%)d0.00(0.11%) 1.001020212 - -0.054781894
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.049475393 - -0.101143571
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.986766249 - -0.102151698
23 BD(1)C4(H9) 4s(28.85%)p2.46(71.11%)d0.00(0.04%) 1.198516215 - -0.119246523
24 BD(1)H9(C4) 9s(99.96%)p0.00(0.04%) 0.794726150 - 0.059069299
25 BD(1)C5(C6) 5s(35.72%)p1.80(64.16%)d0.00(0.12%) 0.986836480 - -0.050991547
26 BD(1)C6(C5) 6s(36.65%)p1.73(63.23%)d0.00(0.11%) 1.004202149 - -0.056930365
27 BD(1)C5(H8) 5s(28.07%)p2.56(71.89%)d0.00(0.05%) 1.196510376 - -0.121477598
28 BD(1)H8(C5) 8s(99.96%)p0.00(0.04%) 0.796080184 - 0.054505440
29 BD(1)C6(H7) 6s(28.28%)p2.53(71.68%)d0.00(0.04%) 1.193366327 - -0.127845784
30 BD(1)H7(C6) 7s(99.95%)p0.00(0.05%) 0.799134936 - 0.043261024
31 BD(1)N12(H13) 12s(25.33%)p2.94(74.46%)d0.01(0.21%) 1.368083325 - -0.309794124
32 BD(1)H13(N12) 13s(99.96%)p0.00(0.04%) 0.626813845 - 0.081144955
33 BD(1)N12(H14) 12s(25.33%)p2.94(74.46%)d0.01(0.21%) 1.368083325 - -0.309794124
34 BD(1)H14(N12) 14s(99.96%)p0.00(0.04%) 0.626813845 - 0.081144955
35 CR(1)C1 s(100.00%) 1.998992177 - -10.072193649
36 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999040578 - -10.019702354
37 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999164429 - -10.023925976
38 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999143054 - -10.015237934
39 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999164429 - -10.023925977
40 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999040574 - -10.019702188
41 CR(1)N12 s(100.00%)p0.00(0.00%) 1.999421147 - -14.149568153
42 LP(1)N12 s(11.70%)p7.53(88.16%)d0.01(0.14%) 1.859139780 - -0.302297365
43 RY*(1)C1 s(1.02%)p85.80(87.62%)d11.12(11.36%) 0.005117612 - 1.236486958
44 RY*(2)C1 s(0.00%)p1.00(94.07%)d0.06(5.93%) 0.004415737 - 1.312654196
45 RY*(3)C1 s(13.93%)p2.85(39.69%)d3.33(46.38%) 0.001633834 - 1.502183716
46 RY*(4)C1 s(6.94%)p1.20(8.30%)d12.21(84.75%) 0.001111546 - 2.269291891
47 RY*(5)C1 s(0.11%)p99.99(41.70%)d99.99(58.19%) 0.001019386 - 2.731785840
48 RY*(6)C1 s(22.94%)p0.38(8.71%)d2.98(68.35%) 0.000753296 - 1.963724745
49 RY*(7)C1 s(0.95%)p5.19(4.92%)d99.24(94.13%) 0.000464051 - 2.920899694
50 RY*(8)C1 s(12.68%)p4.46(56.55%)d2.43(30.78%) 0.000393258 - 1.012212356
51 RY*(9)C1 s(57.10%)p0.12(6.75%)d0.63(36.14%) 0.000147764 - 1.613469433
52 RY*(10)C1 s(0.00%)p1.00(18.31%)d4.46(81.69%) 0.000127961 - 2.180085841
53 RY*(11)C1 s(37.90%)p0.34(12.87%)d1.30(49.23%) 0.000090364 - 5.989550549
54 RY*(12)C1 s(9.95%)p5.25(52.19%)d3.81(37.86%) 0.000049865 - 2.595877274
55 RY*(13)C1 s(21.19%)p1.93(40.94%)d1.79(37.87%) 0.000049964 - 3.012629486
56 RY*(14)C1 s(0.00%)p1.00(74.47%)d0.34(25.53%) 0.000030953 - 3.106968230
57 RY*(15)C1 s(12.27%)p5.95(73.04%)d1.20(14.69%) 0.000001687 - 2.377700830
58 RY*(16)C1 s(0.00%)p1.00(1.39%)d71.05(98.61%) 0.000002017 - 1.669541910
59 RY*(17)C1 s(0.19%)p99.99(99.09%)d3.85(0.72%) 0.000000041 - 2.765865588
60 RY*(18)C1 s(0.00%)p1.00(66.28%)d0.51(33.72%) 0.000005762 - 1.327274803
61 RY*(19)C1 s(94.85%)p0.01(0.77%)d0.05(4.38%) 0.000000596 - 15.207627566
62 RY*(20)C1 s(6.50%)p0.39(2.53%)d14.00(90.98%) 0.000001191 - 3.298818587
63 RY*(21)C1 s(0.89%)p98.39(87.95%)d12.48(11.16%) 0.000000386 - 0.702825031
64 RY*(22)C1 s(0.84%)p25.98(21.82%)d92.09(77.34%) 0.000000031 - 1.827955182
65 RY*(1)C2 s(0.16%)p99.99(88.57%)d71.60(11.27%) 0.005811904 - 1.319635320
66 RY*(2)C2 s(1.72%)p56.23(96.58%)d0.99(1.70%) 0.002325623 - 1.203829703
67 RY*(3)C2 s(26.40%)p1.69(44.54%)d1.10(29.06%) 0.001081647 - 1.173994312
68 RY*(4)C2 s(27.44%)p1.80(49.30%)d0.85(23.26%) 0.001016422 - 0.904859437
69 RY*(5)C2 s(8.64%)p3.52(30.40%)d7.06(60.96%) 0.000408736 - 1.701655808
70 RY*(6)C2 s(8.03%)p2.60(20.87%)d8.86(71.11%) 0.000367947 - 2.156467964
71 RY*(7)C2 s(1.16%)p22.14(25.72%)d62.93(73.11%) 0.000280871 - 1.661034976
72 RY*(8)C2 s(28.69%)p1.16(33.27%)d1.33(38.05%) 0.000142372 - 2.031376294
73 RY*(9)C2 s(11.72%)p2.87(33.67%)d4.66(54.61%) 0.000151911 - 1.705347795
74 RY*(10)C2 s(26.72%)p2.29(61.27%)d0.45(12.01%) 0.000063517 - 2.934265700
75 RY*(11)C2 s(19.54%)p0.76(14.85%)d3.36(65.61%) 0.000042783 - 1.908627454
76 RY*(12)C2 s(2.15%)p35.63(76.75%)d9.80(21.10%) 0.000026572 - 2.222697592
77 RY*(13)C2 s(15.96%)p2.65(42.29%)d2.62(41.75%) 0.000027989 - 2.711604022
78 RY*(14)C2 s(5.54%)p2.04(11.28%)d15.02(83.18%) 0.000022041 - 2.938990973
79 RY*(15)C2 s(0.10%)p99.99(33.05%)d99.99(66.85%) 0.000001513 - 2.313024984
80 RY*(16)C2 s(0.47%)p9.79(4.57%)d99.99(94.96%) 0.000000119 - 2.919250841
81 RY*(17)C2 s(0.57%)p99.99(77.80%)d38.08(21.63%) 0.000000022 - 0.521999166
82 RY*(18)C2 s(0.10%)p99.99(96.87%)d31.84(3.03%) 0.000000023 - 2.840827951
83 RY*(19)C2 s(87.33%)p0.09(7.94%)d0.05(4.73%) 0.000002044 - 19.078490723
84 RY*(20)C2 s(1.15%)p9.53(10.95%)d76.46(87.90%) 0.000001628 - 3.191379084
85 RY*(21)C2 s(24.16%)p1.09(26.36%)d2.05(49.48%) 0.000005292 - 3.101182138
86 RY*(22)C2 s(2.41%)p5.51(13.29%)d34.97(84.30%) 0.000000619 - 1.952884507
87 RY*(1)C3 s(0.36%)p99.99(90.01%)d26.92(9.63%) 0.006547995 - 1.263159831
88 RY*(2)C3 s(0.36%)p99.99(99.02%)d1.73(0.62%) 0.002310916 - 1.303525304
89 RY*(3)C3 s(0.53%)p99.99(72.79%)d50.75(26.68%) 0.000779926 - 0.482834320
90 RY*(4)C3 s(42.75%)p0.34(14.53%)d1.00(42.72%) 0.000683188 - 1.628281509
91 RY*(5)C3 s(7.87%)p3.57(28.06%)d8.15(64.08%) 0.000571344 - 2.006482782
92 RY*(6)C3 s(3.06%)p2.13(6.52%)d29.51(90.42%) 0.000514292 - 2.545222659
93 RY*(7)C3 s(46.71%)p0.28(13.13%)d0.86(40.16%) 0.000215690 - 2.556432401
94 RY*(8)C3 s(24.43%)p0.20(4.89%)d2.89(70.68%) 0.000118213 - 1.868197689
95 RY*(9)C3 s(2.61%)p14.91(38.96%)d22.37(58.43%) 0.000074146 - 1.411152352
96 RY*(10)C3 s(27.11%)p1.48(40.17%)d1.21(32.72%) 0.000053782 - 1.412727155
97 RY*(11)C3 s(5.24%)p5.44(28.51%)d12.65(66.26%) 0.000035112 - 2.561379297
98 RY*(12)C3 s(0.77%)p99.99(91.39%)d10.19(7.84%) 0.000043544 - 2.600019312
99 RY*(13)C3 s(3.31%)p14.09(46.65%)d15.11(50.03%) 0.000003002 - 2.146804072
100 RY*(14)C3 s(0.00%)p1.00(82.93%)d0.21(17.07%) 0.000000165 - 0.499530202
101 RY*(15)C3 s(0.00%)p1.00(8.27%)d11.09(91.73%) 0.000000244 - 1.664661050
102 RY*(16)C3 s(0.00%)p1.00(0.51%)d99.99(99.49%) 0.000000099 - 2.920548355
103 RY*(17)C3 s(23.00%)p0.63(14.53%)d2.72(62.46%) 0.000007372 - 2.771939973
104 RY*(18)C3 s(0.00%)p1.00(97.52%)d0.03(2.48%) 0.000000004 - 2.810126824
105 RY*(19)C3 s(96.99%)p0.02(1.92%)d0.01(1.09%) 0.000000757 - 19.921198051
106 RY*(20)C3 s(1.16%)p7.35(8.50%)d78.04(90.34%) 0.000002785 - 3.300684582
107 RY*(21)C3 s(0.91%)p42.77(38.94%)d66.07(60.15%) 0.000006810 - 1.844077429
108 RY*(22)C3 s(12.95%)p5.59(72.45%)d1.13(14.60%) 0.000007849 - 2.591353244
109 RY*(1)C4 s(1.47%)p61.11(90.01%)d5.78(8.52%) 0.006430865 - 1.309230464
110 RY*(2)C4 s(0.00%)p1.00(99.47%)d0.01(0.53%) 0.002187782 - 1.360513826
111 RY*(3)C4 s(0.49%)p99.99(83.97%)d31.53(15.54%) 0.001586269 - 0.434065613
112 RY*(4)C4 s(0.00%)p1.00(51.07%)d0.96(48.93%) 0.000711033 - 1.354770376
113 RY*(5)C4 s(48.32%)p0.05(2.37%)d1.02(49.31%) 0.000638185 - 1.746345110
114 RY*(6)C4 s(0.00%)p1.00(0.30%)d99.99(99.69%) 0.000331292 - 3.160893893
115 RY*(7)C4 s(56.29%)p0.18(9.89%)d0.60(33.82%) 0.000204160 - 1.788288309
116 RY*(8)C4 s(33.85%)p0.09(2.94%)d1.87(63.20%) 0.000120033 - 1.396848329
117 RY*(9)C4 s(13.38%)p5.87(78.55%)d0.60(8.06%) 0.000046773 - 4.026194945
118 RY*(10)C4 s(0.00%)p1.00(78.88%)d0.27(21.12%) 0.000055128 - 2.597076854
119 RY*(11)C4 s(26.45%)p0.76(20.04%)d2.02(53.51%) 0.000030428 - 2.062690257
120 RY*(12)C4 s(0.00%)p1.00(28.89%)d2.46(71.11%) 0.000012621 - 3.061535158
121 RY*(13)C4 s(0.06%)p99.99(13.99%)d99.99(85.96%) 0.000002818 - 1.293196548
122 RY*(14)C4 s(0.02%)p84.57(1.63%)d99.99(98.35%) 0.000000908 - 2.958605077
123 RY*(15)C4 s(0.00%)p1.00(0.13%)d99.99(99.87%) 0.000000852 - 1.349309963
124 RY*(16)C4 s(9.90%)p6.72(66.53%)d2.38(23.57%) 0.000000464 - 2.556352216
125 RY*(17)C4 s(0.00%)p1.00(41.45%)d1.41(58.55%) 0.000007034 - 1.873499780
126 RY*(18)C4 s(0.01%)p1.00(99.98%)d0.00(0.01%) 0.000000298 - 2.797584071
127 RY*(19)C4 s(84.32%)p0.18(14.90%)d0.01(0.77%) 0.000000441 - 18.379008932
128 RY*(20)C4 s(3.48%)p1.96(6.83%)d25.74(89.69%) 0.000001516 - 3.436209627
129 RY*(21)C4 s(0.01%)p1.00(99.98%)d0.00(0.01%) 0.000000283 - 0.432626557
130 RY*(22)C4 s(22.06%)p0.38(8.37%)d3.15(69.57%) 0.000001513 - 2.745815540
131 RY*(1)C5 s(0.36%)p99.99(90.01%)d26.92(9.63%) 0.006547944 - 1.263150728
132 RY*(2)C5 s(0.36%)p99.99(99.03%)d1.73(0.62%) 0.002310731 - 1.303601088
133 RY*(3)C5 s(0.04%)p99.99(72.22%)d99.99(27.74%) 0.000824175 - 0.633443996
134 RY*(4)C5 s(43.26%)p0.32(13.94%)d0.99(42.80%) 0.000683699 - 1.639778482
135 RY*(5)C5 s(9.06%)p3.47(31.46%)d6.56(59.48%) 0.000566422 - 1.890636075
136 RY*(6)C5 s(1.88%)p2.05(3.86%)d50.08(94.26%) 0.000495699 - 2.491456524
137 RY*(7)C5 s(46.67%)p0.28(13.15%)d0.86(40.18%) 0.000215600 - 2.556999120
138 RY*(8)C5 s(24.47%)p0.20(4.90%)d2.89(70.63%) 0.000118171 - 1.868134503
139 RY*(9)C5 s(2.57%)p15.31(39.35%)d22.61(58.08%) 0.000073872 - 1.418060595
140 RY*(10)C5 s(27.11%)p1.48(40.15%)d1.21(32.74%) 0.000053781 - 1.412721308
141 RY*(11)C5 s(5.23%)p5.45(28.50%)d12.66(66.26%) 0.000035109 - 2.561449717
142 RY*(12)C5 s(0.77%)p99.99(91.40%)d10.18(7.83%) 0.000043544 - 2.599844980
143 RY*(13)C5 s(3.32%)p14.07(46.65%)d15.09(50.04%) 0.000003004 - 2.146577712
144 RY*(14)C5 s(0.00%)p1.00(82.84%)d0.21(17.16%) 0.000000165 - 0.498773118
145 RY*(15)C5 s(0.00%)p1.00(8.31%)d11.03(91.68%) 0.000000247 - 1.657644539
146 RY*(16)C5 s(0.00%)p1.00(0.51%)d99.99(99.49%) 0.000000097 - 2.929048978
147 RY*(17)C5 s(23.01%)p0.63(14.53%)d2.71(62.46%) 0.000007363 - 2.771160615
148 RY*(18)C5 s(0.00%)p1.00(97.53%)d0.03(2.46%) 0.000000004 - 2.809793944
149 RY*(19)C5 s(97.00%)p0.02(1.76%)d0.01(1.24%) 0.000000796 - 19.907112120
150 RY*(20)C5 s(1.16%)p7.34(8.50%)d78.08(90.35%) 0.000002785 - 3.300880644
151 RY*(21)C5 s(0.94%)p41.58(38.96%)d64.14(60.10%) 0.000006795 - 1.863059470
152 RY*(22)C5 s(12.90%)p5.63(72.63%)d1.12(14.46%) 0.000007832 - 2.586735127
153 RY*(1)C6 s(0.16%)p99.99(88.57%)d72.69(11.27%) 0.005815650 - 1.319594025
154 RY*(2)C6 s(1.70%)p56.96(96.62%)d0.99(1.69%) 0.002324017 - 1.204279176
155 RY*(3)C6 s(36.51%)p0.81(29.58%)d0.93(33.90%) 0.001064480 - 1.374400820
156 RY*(4)C6 s(17.31%)p3.68(63.65%)d1.10(19.04%) 0.001015867 - 0.687330074
157 RY*(5)C6 s(9.56%)p3.36(32.14%)d6.10(58.30%) 0.000409195 - 1.744225593
158 RY*(6)C6 s(7.27%)p2.36(17.15%)d10.40(75.59%) 0.000361281 - 2.297990438
159 RY*(7)C6 s(0.80%)p34.83(27.82%)d89.36(71.38%) 0.000295194 - 1.465658790
160 RY*(8)C6 s(17.73%)p1.48(26.26%)d3.16(56.01%) 0.000153937 - 1.586092413
161 RY*(9)C6 s(23.04%)p1.78(41.08%)d1.56(35.88%) 0.000141814 - 2.172072750
162 RY*(10)C6 s(26.58%)p2.31(61.40%)d0.45(12.02%) 0.000063456 - 2.941026912
163 RY*(11)C6 s(8.47%)p9.83(83.20%)d0.98(8.34%) 0.000028251 - 2.182158158
164 RY*(12)C6 s(22.73%)p1.76(40.08%)d1.64(37.19%) 0.000028712 - 3.282548505
165 RY*(13)C6 s(8.58%)p0.47(4.05%)d10.18(87.37%) 0.000031089 - 2.630337048
166 RY*(14)C6 s(3.43%)p5.17(17.75%)d22.98(78.82%) 0.000031299 - 1.686775110
167 RY*(15)C6 s(0.11%)p99.99(96.88%)d28.42(3.01%) 0.000000021 - 2.842302711
168 RY*(16)C6 s(1.09%)p4.81(5.25%)d85.83(93.66%) 0.000000024 - 2.898352184
169 RY*(17)C6 s(87.59%)p0.09(8.17%)d0.05(4.24%) 0.000001993 - 19.154349828
170 RY*(18)C6 s(21.75%)p1.10(24.01%)d2.49(54.24%) 0.000004923 - 2.956097507
171 RY*(19)C6 s(0.38%)p99.99(78.31%)d56.50(21.31%) 0.000000025 - 0.512340435
172 RY*(20)C6 s(1.10%)p11.78(12.95%)d78.20(85.96%) 0.000001779 - 3.137361339
173 RY*(21)C6 s(3.08%)p4.45(13.72%)d27.01(83.20%) 0.000000392 - 1.940626220
174 RY*(22)C6 s(1.18%)p26.70(31.55%)d56.92(67.26%) 0.000002102 - 2.477716817
175 RY*(1)H7 s(99.63%)p0.00(0.37%) 0.000837061 - 1.173015582
176 RY*(2)H7 s(0.50%)p99.99(99.50%) 0.000232069 - 1.948415711
177 RY*(3)H7 s(84.13%)p0.19(15.87%) 0.000158232 - 2.173117548
178 RY*(4)H7 s(4.61%)p20.67(95.39%) 0.000042851 - 2.584468494
179 RY*(5)H7 s(11.16%)p7.96(88.84%) 0.000045933 - 2.582656246
180 RY*(1)H8 s(98.53%)p0.01(1.47%) 0.000571421 - 1.120477453
181 RY*(2)H8 s(0.01%)p99.99(99.99%) 0.000200936 - 1.922692645
182 RY*(3)H8 s(93.98%)p0.06(6.02%) 0.000157642 - 2.165170131
183 RY*(4)H8 s(1.25%)p78.89(98.75%) 0.000046313 - 2.594508914
184 RY*(5)H8 s(6.27%)p14.95(93.73%) 0.000042813 - 2.643017310
185 RY*(1)H9 s(97.45%)p0.03(2.55%) 0.000510174 - 1.165302483
186 RY*(2)H9 s(0.02%)p99.99(99.98%) 0.000219938 - 1.931857506
187 RY*(3)H9 s(96.38%)p0.04(3.62%) 0.000153379 - 2.126654494
188 RY*(4)H9 s(0.00%)p1.00(100.00%) 0.000047902 - 2.554391850
189 RY*(5)H9 s(6.19%)p15.16(93.81%) 0.000028755 - 2.669359639
190 RY*(1)H10 s(98.53%)p0.01(1.47%) 0.000571421 - 1.120477453
191 RY*(2)H10 s(0.01%)p99.99(99.99%) 0.000200936 - 1.922692645
192 RY*(3)H10 s(93.98%)p0.06(6.02%) 0.000157642 - 2.165170130
193 RY*(4)H10 s(1.25%)p78.89(98.75%) 0.000046313 - 2.594508914
194 RY*(5)H10 s(6.27%)p14.95(93.73%) 0.000042813 - 2.643017311
195 RY*(1)H11 s(99.63%)p0.00(0.37%) 0.000837061 - 1.173015582
196 RY*(2)H11 s(0.50%)p99.99(99.50%) 0.000232069 - 1.948415711
197 RY*(3)H11 s(84.13%)p0.19(15.87%) 0.000158232 - 2.173117548
198 RY*(4)H11 s(4.61%)p20.67(95.39%) 0.000042851 - 2.584468494
199 RY*(5)H11 s(11.16%)p7.96(88.84%) 0.000045933 - 2.582656246
200 RY*(1)N12 s(3.13%)p28.12(88.13%)d2.79(8.73%) 0.002850537 - 0.580167471
201 RY*(2)N12 s(0.00%)p1.00(94.92%)d0.05(5.08%) 0.002344161 - 0.826513474
202 RY*(3)N12 s(13.69%)p2.81(38.49%)d3.49(47.82%) 0.000338947 - 1.638987065
203 RY*(4)N12 s(0.00%)p1.00(14.99%)d5.67(85.01%) 0.000288949 - 1.451643931
204 RY*(5)N12 s(42.17%)p1.05(44.15%)d0.32(13.68%) 0.000196700 - 1.162867210
205 RY*(6)N12 s(8.21%)p8.31(68.20%)d2.87(23.59%) 0.000071448 - 2.576181814
206 RY*(7)N12 s(0.00%)p1.00(1.07%)d92.42(98.93%) 0.000070019 - 1.624053340
207 RY*(8)N12 s(29.58%)p1.45(42.87%)d0.93(27.55%) 0.000049675 - 1.308474337
208 RY*(9)N12 s(2.33%)p20.60(48.07%)d21.25(49.59%) 0.000006704 - 0.952709053
209 RY*(10)N12 s(0.28%)p99.99(99.58%)d0.48(0.14%) 0.000001185 - 0.636811180
210 RY*(11)N12 s(0.00%)p1.00(89.32%)d0.12(10.68%) 0.000005043 - 0.875564215
211 RY*(12)N12 s(0.00%)p1.00(94.99%)d0.05(5.01%) 0.000002781 - 4.515807668
212 RY*(13)N12 s(0.29%)p53.64(15.39%)d99.99(84.32%) 0.000002902 - 1.283235122
213 RY*(14)N12 s(0.08%)p16.45(1.25%)d99.99(98.68%) 0.000000347 - 4.793356020
214 RY*(15)N12 s(0.15%)p99.99(99.80%)d0.32(0.05%) 0.000001238 - 3.854684157
215 RY*(16)N12 s(0.00%)p1.00(0.24%)d99.99(99.76%) 0.000000159 - 4.911722532
216 RY*(17)N12 s(95.09%)p0.02(1.65%)d0.03(3.26%) 0.000004934 - 1.298336736
217 RY*(18)N12 s(0.00%)p1.00(4.76%)d20.03(95.24%) 0.000002887 - 4.766606004
218 RY*(19)N12 s(99.77%)p0.00(0.12%)d0.00(0.11%) 0.000000124 - 35.121674388
219 RY*(20)N12 s(0.55%)p3.05(1.68%)d99.99(97.77%) 0.000000638 - 4.874435805
220 RY*(21)N12 s(4.82%)p10.50(50.64%)d9.24(44.54%) 0.000004889 - 2.472910672
221 RY*(22)N12 s(0.04%)p7.07(0.28%)d99.99(99.69%) 0.000001080 - 4.944968733
222 RY*(1)H13 s(87.96%)p0.14(12.04%) 0.000793139 - 1.191482816
223 RY*(2)H13 s(13.24%)p6.55(86.76%) 0.000484641 - 1.884247858
224 RY*(3)H13 s(80.01%)p0.25(19.99%) 0.000209182 - 2.075679157
225 RY*(4)H13 s(9.96%)p9.04(90.04%) 0.000111338 - 2.161895431
226 RY*(5)H13 s(8.87%)p10.28(91.13%) 0.000017723 - 2.590876111
227 RY*(1)H14 s(87.96%)p0.14(12.04%) 0.000793139 - 1.191482816
228 RY*(2)H14 s(13.24%)p6.55(86.76%) 0.000484641 - 1.884247858
229 RY*(3)H14 s(80.01%)p0.25(19.99%) 0.000209182 - 2.075679157
230 RY*(4)H14 s(9.96%)p9.04(90.04%) 0.000111338 - 2.161895431
231 RY*(5)H14 s(8.87%)p10.28(91.13%) 0.000017723 - 2.590876111

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 637, 638 1.972457488 - -0.692127657
2 BD(1)C1-C6 639, 640 1.972462744 - -0.692131362
3 BD(2)C1-C6 641, 642 1.635812546 - -0.247011917
4 BD(1)C1-N12 643, 644 1.991606397 - -0.798751849
5 BD(1)C2-C3 645, 646 1.976840228 - -0.692499429
6 BD(2)C2-C3 647, 648 1.707410075 - -0.246649080
7 BD(1)C2-H11 649, 650 1.978556475 - -0.512400307
8 BD(1)C3-C4 651, 652 1.978280928 - -0.687336339
9 BD(1)C3-H10 653, 654 1.978966262 - -0.508427704
10 BD(1)C4-C5 655, 656 1.978281046 - -0.687336266
11 BD(2)C4-C5 657, 658 1.675747494 - -0.241636876
12 BD(1)C4-H9 659, 660 1.979322711 - -0.505589019
13 BD(1)C5-C6 661, 662 1.976839991 - -0.692498047
14 BD(1)C5-H8 663, 664 1.978965933 - -0.508427600
15 BD(1)C6-H7 665, 666 1.978542619 - -0.512398217
16 BD(1)N12-H13 667, 668 1.987466075 - -0.643340676
17 BD(1)N12-H14 669, 670 1.987466075 - -0.643340676
18 CR(1)C1 671 1.998992177 - -10.072193649
19 CR(1)C2 672 1.999040578 - -10.019702354
20 CR(1)C3 673 1.999164429 - -10.023925976
21 CR(1)C4 674 1.999143054 - -10.015237934
22 CR(1)C5 675 1.999164429 - -10.023925977
23 CR(1)C6 676 1.999040574 - -10.019702188
24 CR(1)N12 677 1.999421147 - -14.149568153
25 LP(1)N12 678 1.859139779 - -0.302297365
26 RY*(1)C1 679 0.005117612 - 1.236486958
27 RY*(2)C1 680 0.004415737 - 1.312654196
28 RY*(3)C1 681 0.001633834 - 1.502183716
29 RY*(4)C1 682 0.001111546 - 2.269291891
30 RY*(5)C1 683 0.001019386 - 2.731785840
31 RY*(6)C1 684 0.000753296 - 1.963724745
32 RY*(7)C1 685 0.000464051 - 2.920899694
33 RY*(8)C1 686 0.000393258 - 1.012212356
34 RY*(9)C1 687 0.000147764 - 1.613469433
35 RY*(10)C1 688 0.000127961 - 2.180085841
36 RY*(11)C1 689 0.000090364 - 5.989550549
37 RY*(12)C1 690 0.000049865 - 2.595877274
38 RY*(13)C1 691 0.000049964 - 3.012629486
39 RY*(14)C1 692 0.000030953 - 3.106968230
40 RY*(15)C1 693 0.000001687 - 2.377700830
41 RY*(16)C1 694 0.000002017 - 1.669541910
42 RY*(17)C1 695 0.000000041 - 2.765865588
43 RY*(18)C1 696 0.000005762 - 1.327274803
44 RY*(19)C1 697 0.000000596 - 15.207627566
45 RY*(20)C1 698 0.000001191 - 3.298818587
46 RY*(21)C1 699 0.000000386 - 0.702825031
47 RY*(22)C1 700 0.000000031 - 1.827955182
48 RY*(1)C2 701 0.005811904 - 1.319635320
49 RY*(2)C2 702 0.002325623 - 1.203829703
50 RY*(3)C2 703 0.001081647 - 1.173994312
51 RY*(4)C2 704 0.001016422 - 0.904859437
52 RY*(5)C2 705 0.000408736 - 1.701655808
53 RY*(6)C2 706 0.000367947 - 2.156467964
54 RY*(7)C2 707 0.000280871 - 1.661034976
55 RY*(8)C2 708 0.000142372 - 2.031376294
56 RY*(9)C2 709 0.000151911 - 1.705347795
57 RY*(10)C2 710 0.000063517 - 2.934265700
58 RY*(11)C2 711 0.000042783 - 1.908627454
59 RY*(12)C2 712 0.000026572 - 2.222697592
60 RY*(13)C2 713 0.000027989 - 2.711604022
61 RY*(14)C2 714 0.000022041 - 2.938990973
62 RY*(15)C2 715 0.000001513 - 2.313024984
63 RY*(16)C2 716 0.000000119 - 2.919250841
64 RY*(17)C2 717 0.000000022 - 0.521999166
65 RY*(18)C2 718 0.000000023 - 2.840827951
66 RY*(19)C2 719 0.000002044 - 19.078490723
67 RY*(20)C2 720 0.000001628 - 3.191379084
68 RY*(21)C2 721 0.000005292 - 3.101182138
69 RY*(22)C2 722 0.000000619 - 1.952884507
70 RY*(1)C3 723 0.006547995 - 1.263159831
71 RY*(2)C3 724 0.002310916 - 1.303525304
72 RY*(3)C3 725 0.000779926 - 0.482834320
73 RY*(4)C3 726 0.000683188 - 1.628281509
74 RY*(5)C3 727 0.000571344 - 2.006482782
75 RY*(6)C3 728 0.000514292 - 2.545222659
76 RY*(7)C3 729 0.000215690 - 2.556432401
77 RY*(8)C3 730 0.000118213 - 1.868197689
78 RY*(9)C3 731 0.000074146 - 1.411152352
79 RY*(10)C3 732 0.000053782 - 1.412727155
80 RY*(11)C3 733 0.000035112 - 2.561379297
81 RY*(12)C3 734 0.000043544 - 2.600019312
82 RY*(13)C3 735 0.000003002 - 2.146804072
83 RY*(14)C3 736 0.000000165 - 0.499530202
84 RY*(15)C3 737 0.000000244 - 1.664661050
85 RY*(16)C3 738 0.000000099 - 2.920548355
86 RY*(17)C3 739 0.000007372 - 2.771939973
87 RY*(18)C3 740 0.000000004 - 2.810126824
88 RY*(19)C3 741 0.000000757 - 19.921198051
89 RY*(20)C3 742 0.000002785 - 3.300684582
90 RY*(21)C3 743 0.000006810 - 1.844077429
91 RY*(22)C3 744 0.000007849 - 2.591353244
92 RY*(1)C4 745 0.006430865 - 1.309230464
93 RY*(2)C4 746 0.002187782 - 1.360513826
94 RY*(3)C4 747 0.001586269 - 0.434065613
95 RY*(4)C4 748 0.000711033 - 1.354770376
96 RY*(5)C4 749 0.000638185 - 1.746345110
97 RY*(6)C4 750 0.000331292 - 3.160893893
98 RY*(7)C4 751 0.000204160 - 1.788288309
99 RY*(8)C4 752 0.000120033 - 1.396848329
100 RY*(9)C4 753 0.000046773 - 4.026194945
101 RY*(10)C4 754 0.000055128 - 2.597076854
102 RY*(11)C4 755 0.000030428 - 2.062690257
103 RY*(12)C4 756 0.000012621 - 3.061535158
104 RY*(13)C4 757 0.000002818 - 1.293196548
105 RY*(14)C4 758 0.000000908 - 2.958605077
106 RY*(15)C4 759 0.000000852 - 1.349309963
107 RY*(16)C4 760 0.000000464 - 2.556352216
108 RY*(17)C4 761 0.000007034 - 1.873499780
109 RY*(18)C4 762 0.000000298 - 2.797584071
110 RY*(19)C4 763 0.000000441 - 18.379008932
111 RY*(20)C4 764 0.000001516 - 3.436209627
112 RY*(21)C4 765 0.000000283 - 0.432626557
113 RY*(22)C4 766 0.000001513 - 2.745815540
114 RY*(1)C5 767 0.006547944 - 1.263150728
115 RY*(2)C5 768 0.002310731 - 1.303601088
116 RY*(3)C5 769 0.000824175 - 0.633443996
117 RY*(4)C5 770 0.000683699 - 1.639778482
118 RY*(5)C5 771 0.000566422 - 1.890636075
119 RY*(6)C5 772 0.000495699 - 2.491456524
120 RY*(7)C5 773 0.000215600 - 2.556999120
121 RY*(8)C5 774 0.000118171 - 1.868134503
122 RY*(9)C5 775 0.000073872 - 1.418060595
123 RY*(10)C5 776 0.000053781 - 1.412721308
124 RY*(11)C5 777 0.000035109 - 2.561449717
125 RY*(12)C5 778 0.000043544 - 2.599844980
126 RY*(13)C5 779 0.000003004 - 2.146577712
127 RY*(14)C5 780 0.000000165 - 0.498773118
128 RY*(15)C5 781 0.000000247 - 1.657644539
129 RY*(16)C5 782 0.000000097 - 2.929048978
130 RY*(17)C5 783 0.000007363 - 2.771160615
131 RY*(18)C5 784 0.000000004 - 2.809793944
132 RY*(19)C5 785 0.000000796 - 19.907112120
133 RY*(20)C5 786 0.000002785 - 3.300880644
134 RY*(21)C5 787 0.000006795 - 1.863059470
135 RY*(22)C5 788 0.000007832 - 2.586735127
136 RY*(1)C6 789 0.005815650 - 1.319594025
137 RY*(2)C6 790 0.002324017 - 1.204279176
138 RY*(3)C6 791 0.001064480 - 1.374400820
139 RY*(4)C6 792 0.001015867 - 0.687330074
140 RY*(5)C6 793 0.000409195 - 1.744225593
141 RY*(6)C6 794 0.000361281 - 2.297990438
142 RY*(7)C6 795 0.000295194 - 1.465658790
143 RY*(8)C6 796 0.000153937 - 1.586092413
144 RY*(9)C6 797 0.000141814 - 2.172072750
145 RY*(10)C6 798 0.000063456 - 2.941026912
146 RY*(11)C6 799 0.000028251 - 2.182158158
147 RY*(12)C6 800 0.000028712 - 3.282548505
148 RY*(13)C6 801 0.000031089 - 2.630337048
149 RY*(14)C6 802 0.000031299 - 1.686775110
150 RY*(15)C6 803 0.000000021 - 2.842302711
151 RY*(16)C6 804 0.000000024 - 2.898352184
152 RY*(17)C6 805 0.000001993 - 19.154349828
153 RY*(18)C6 806 0.000004923 - 2.956097507
154 RY*(19)C6 807 0.000000025 - 0.512340435
155 RY*(20)C6 808 0.000001779 - 3.137361339
156 RY*(21)C6 809 0.000000392 - 1.940626220
157 RY*(22)C6 810 0.000002102 - 2.477716817
158 RY*(1)H7 811 0.000837061 - 1.173015582
159 RY*(2)H7 812 0.000232069 - 1.948415711
160 RY*(3)H7 813 0.000158232 - 2.173117548
161 RY*(4)H7 814 0.000042851 - 2.584468494
162 RY*(5)H7 815 0.000045933 - 2.582656246
163 RY*(1)H8 816 0.000571421 - 1.120477453
164 RY*(2)H8 817 0.000200936 - 1.922692645
165 RY*(3)H8 818 0.000157642 - 2.165170131
166 RY*(4)H8 819 0.000046313 - 2.594508914
167 RY*(5)H8 820 0.000042813 - 2.643017310
168 RY*(1)H9 821 0.000510174 - 1.165302483
169 RY*(2)H9 822 0.000219938 - 1.931857506
170 RY*(3)H9 823 0.000153379 - 2.126654494
171 RY*(4)H9 824 0.000047902 - 2.554391850
172 RY*(5)H9 825 0.000028755 - 2.669359639
173 RY*(1)H10 826 0.000571421 - 1.120477453
174 RY*(2)H10 827 0.000200936 - 1.922692645
175 RY*(3)H10 828 0.000157642 - 2.165170130
176 RY*(4)H10 829 0.000046313 - 2.594508914
177 RY*(5)H10 830 0.000042813 - 2.643017311
178 RY*(1)H11 831 0.000837061 - 1.173015582
179 RY*(2)H11 832 0.000232069 - 1.948415711
180 RY*(3)H11 833 0.000158232 - 2.173117548
181 RY*(4)H11 834 0.000042851 - 2.584468494
182 RY*(5)H11 835 0.000045933 - 2.582656246
183 RY*(1)N12 836 0.002850537 - 0.580167471
184 RY*(2)N12 837 0.002344161 - 0.826513474
185 RY*(3)N12 838 0.000338947 - 1.638987065
186 RY*(4)N12 839 0.000288949 - 1.451643931
187 RY*(5)N12 840 0.000196700 - 1.162867210
188 RY*(6)N12 841 0.000071448 - 2.576181814
189 RY*(7)N12 842 0.000070019 - 1.624053340
190 RY*(8)N12 843 0.000049675 - 1.308474337
191 RY*(9)N12 844 0.000006704 - 0.952709053
192 RY*(10)N12 845 0.000001185 - 0.636811180
193 RY*(11)N12 846 0.000005043 - 0.875564215
194 RY*(12)N12 847 0.000002781 - 4.515807668
195 RY*(13)N12 848 0.000002902 - 1.283235122
196 RY*(14)N12 849 0.000000347 - 4.793356020
197 RY*(15)N12 850 0.000001238 - 3.854684157
198 RY*(16)N12 851 0.000000159 - 4.911722532
199 RY*(17)N12 852 0.000004934 - 1.298336736
200 RY*(18)N12 853 0.000002887 - 4.766606004
201 RY*(19)N12 854 0.000000124 - 35.121674388
202 RY*(20)N12 855 0.000000638 - 4.874435805
203 RY*(21)N12 856 0.000004889 - 2.472910672
204 RY*(22)N12 857 0.000001080 - 4.944968733
205 RY*(1)H13 858 0.000793139 - 1.191482816
206 RY*(2)H13 859 0.000484641 - 1.884247858
207 RY*(3)H13 860 0.000209182 - 2.075679157
208 RY*(4)H13 861 0.000111338 - 2.161895431
209 RY*(5)H13 862 0.000017723 - 2.590876111
210 RY*(1)H14 863 0.000793139 - 1.191482816
211 RY*(2)H14 864 0.000484641 - 1.884247858
212 RY*(3)H14 865 0.000209182 - 2.075679157
213 RY*(4)H14 866 0.000111338 - 2.161895431
214 RY*(5)H14 867 0.000017723 - 2.590876111
215 BD*(1)C1-C2 0.023762740 - 0.565413948
216 BD*(1)C1-C6 0.023774141 - 0.565408422
217 BD*(2)C1-C6 0.401296235 - 0.032391589
218 BD*(1)C1-N12 0.019658676 - 0.425858095
219 BD*(1)C2-C3 0.014198176 - 0.584577551
220 BD*(2)C2-C3 0.347805251 - 0.035885356
221 BD*(1)C2-H11 0.013957345 - 0.427808990
222 BD*(1)C3-C4 0.016152660 - 0.582651055
223 BD*(1)C3-H10 0.013624607 - 0.441455300
224 BD*(1)C4-C5 0.016152759 - 0.582651057
225 BD*(2)C4-C5 0.360494148 - 0.038341607
226 BD*(1)C4-H9 0.013919654 - 0.445411794
227 BD*(1)C5-C6 0.014198637 - 0.584576135
228 BD*(1)C5-H8 0.013624626 - 0.441455442
229 BD*(1)C6-H7 0.013958644 - 0.427813457
230 BD*(1)N12-H13 0.007431094 - 0.414691508
231 BD*(1)N12-H14 0.007431094 - 0.414691508

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ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS