WebMO Job Summary

324301: C4H3N2F 4-fluoropyrimidine, 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)
Method B3LYP
Stoichiometry C4H3FN2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -363.680989556 Hartree
Dipole Moment 2.1212 Debye
Server class (325709)
CPU time 258.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.2648508 0.20897292887
b 2.7165281 0.09061362378
c 1.8948809 0.06320642329

Partial Charges

Atom Symbol Charge
1 C 0.167399  
2 N -0.372189  
3 C 0.466004  
4 C -0.037628  
5 C 0.033646  
6 N -0.291057  
7 H 0.110896  
8 H 0.113556  
9 F -0.309929  
10 H 0.119302  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -24.71814
2 - 2 - -14.34394
3 - 2 - -14.3374
4 - 2 - -10.32323
5 - 2 - -10.26512
6 - 2 - -10.24811
7 - 2 - -10.21512
8 - 2 - -1.26301
9 - 2 - -1.01908
10 - 2 - -0.92054
11 - 2 - -0.82304
12 - 2 - -0.69657
13 - 2 - -0.68335
14 - 2 - -0.59001
15 - 2 - -0.56783
16 - 2 - -0.51102
17 - 2 - -0.50592
18 - 2 - -0.48831
19 - 2 - -0.45961
20 - 2 - -0.43644
21 - 2 - -0.41771
22 - 2 - -0.33751
23 - 2 - -0.33346
24 - 2 - -0.30764
25 - 2 - -0.28893
26 - 0 - -0.06368
27 - 0 - -0.05279
28 - 0 - -0.00183
29 - 0 - 0.02083
30 - 0 - 0.02357
31 - 0 - 0.04194
32 - 0 - 0.04438
33 - 0 - 0.06004
34 - 0 - 0.06688
35 - 0 - 0.07236
36 - 0 - 0.08454
37 - 0 - 0.09137
38 - 0 - 0.10295
39 - 0 - 0.11722
40 - 0 - 0.12658
41 - 0 - 0.13188
42 - 0 - 0.13505
43 - 0 - 0.13972
44 - 0 - 0.15906
45 - 0 - 0.18495
46 - 0 - 0.1898
47 - 0 - 0.1936
48 - 0 - 0.19887
49 - 0 - 0.20318
50 - 0 - 0.21345
51 - 0 - 0.22489
52 - 0 - 0.22947
53 - 0 - 0.23116
54 - 0 - 0.25994
55 - 0 - 0.26797
56 - 0 - 0.27685
57 - 0 - 0.29358
58 - 0 - 0.30265
59 - 0 - 0.31754
60 - 0 - 0.32903
61 - 0 - 0.34821
62 - 0 - 0.35866
63 - 0 - 0.36317
64 - 0 - 0.40938
65 - 0 - 0.43008
66 - 0 - 0.4604
67 - 0 - 0.47959
68 - 0 - 0.50545
69 - 0 - 0.52205
70 - 0 - 0.54127
71 - 0 - 0.54409
72 - 0 - 0.56137
73 - 0 - 0.56641
74 - 0 - 0.5799
75 - 0 - 0.6146
76 - 0 - 0.6264
77 - 0 - 0.64216
78 - 0 - 0.65287
79 - 0 - 0.66865
80 - 0 - 0.68307
81 - 0 - 0.72591
82 - 0 - 0.75041
83 - 0 - 0.76863
84 - 0 - 0.77156
85 - 0 - 0.781
86 - 0 - 0.79962
87 - 0 - 0.81302
88 - 0 - 0.82006
89 - 0 - 0.84026
90 - 0 - 0.85672
91 - 0 - 0.87259
92 - 0 - 0.87307
93 - 0 - 0.89858
94 - 0 - 0.90833
95 - 0 - 0.90857
96 - 0 - 0.92979
97 - 0 - 0.96585
98 - 0 - 1.03226
99 - 0 - 1.0713
100 - 0 - 1.14147
101 - 0 - 1.18589
102 - 0 - 1.20933
103 - 0 - 1.25937
104 - 0 - 1.28691
105 - 0 - 1.31352
106 - 0 - 1.32666
107 - 0 - 1.35178
108 - 0 - 1.35896
109 - 0 - 1.37075
110 - 0 - 1.37841
111 - 0 - 1.38433
112 - 0 - 1.39349
113 - 0 - 1.44461
114 - 0 - 1.44555
115 - 0 - 1.45927
116 - 0 - 1.48981
117 - 0 - 1.52809
118 - 0 - 1.5564
119 - 0 - 1.66336
120 - 0 - 1.71829
121 - 0 - 1.74162
122 - 0 - 1.79596
123 - 0 - 1.8638
124 - 0 - 1.88564
125 - 0 - 1.89862
126 - 0 - 1.92239
127 - 0 - 1.9742
128 - 0 - 2.00281
129 - 0 - 2.04329
130 - 0 - 2.1092
131 - 0 - 2.15584
132 - 0 - 2.18584
133 - 0 - 2.3208
134 - 0 - 2.36065
135 - 0 - 2.40874
136 - 0 - 2.49208
137 - 0 - 2.54672
138 - 0 - 2.58964
139 - 0 - 2.71136
140 - 0 - 2.74704
141 - 0 - 2.74757
142 - 0 - 2.78588
143 - 0 - 2.78876
144 - 0 - 2.79728
145 - 0 - 2.81871
146 - 0 - 2.87858
147 - 0 - 2.9283
148 - 0 - 3.07419
149 - 0 - 3.08678
150 - 0 - 3.10489
151 - 0 - 3.14568
152 - 0 - 3.15987
153 - 0 - 3.23469
154 - 0 - 3.24971
155 - 0 - 3.28347
156 - 0 - 3.34677
157 - 0 - 3.3603
158 - 0 - 3.39381
159 - 0 - 3.39482
160 - 0 - 3.43438
161 - 0 - 3.48931
162 - 0 - 3.53822
163 - 0 - 3.55942
164 - 0 - 3.5697
165 - 0 - 3.58204
166 - 0 - 3.60872
167 - 0 - 3.63534
168 - 0 - 3.66865
169 - 0 - 3.73378
170 - 0 - 3.748
171 - 0 - 3.87376
172 - 0 - 3.90331
173 - 0 - 3.9138
174 - 0 - 3.92494
175 - 0 - 3.94955
176 - 0 - 4.02408
177 - 0 - 4.41643
178 - 0 - 4.47304
179 - 0 - 4.52918
180 - 0 - 4.82313
181 - 0 - 4.91636
182 - 0 - 4.96526
183 - 0 - 5.03935
184 - 0 - 5.06273
185 - 0 - 5.1014
186 - 0 - 5.10408
187 - 0 - 5.12497
188 - 0 - 5.1817
189 - 0 - 5.454
190 - 0 - 5.54133
191 - 0 - 5.6459
192 - 0 - 5.71865
193 - 0 - 6.29396
194 - 0 - 6.41443
195 - 0 - 6.77315
196 - 0 - 9.06429
197 - 0 - 9.1077
198 - 0 - 9.23791
199 - 0 - 9.49939
200 - 0 - 9.7078
201 - 0 - 23.82195
202 - 0 - 23.99823
203 - 0 - 24.01945
204 - 0 - 24.06812
205 - 0 - 35.59727
206 - 0 - 35.65464
207 - 0 - 66.82572
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.29945  
2 N -0.50398  
3 C 0.64934  
4 C -0.33183  
5 C 0.09778  
6 N -0.48809  
7 H 0.19683  
8 H 0.23377  
9 F -0.33664  
10 H 0.18336  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999365782 - -10.137110704
2 C1 Val(2S) 0.886866710 - -0.194844679
3 C1 Ryd(3S) 0.002826949 - 0.809242782
4 C1 Ryd(4S) 0.000078290 - 2.633018339
5 C1 Ryd(5S) 0.000012519 - 20.344077114
6 C1 Val(2p) 1.047293819 - -0.083449050
7 C1 Ryd(4p) 0.008729735 - 0.980744918
8 C1 Ryd(3p) 0.000496129 - 0.304218349
9 C1 Ryd(5p) 0.000105536 - 3.162588275
10 C1 Val(2p) 0.883686159 - -0.042659448
11 C1 Ryd(4p) 0.014106714 - 0.903350712
12 C1 Ryd(3p) 0.000659141 - 0.307981337
13 C1 Ryd(5p) 0.000185584 - 3.018541848
14 C1 Val(2p) 0.848606866 - -0.148181768
15 C1 Ryd(4p) 0.001264857 - 0.570999202
16 C1 Ryd(3p) 0.000136879 - 0.267357945
17 C1 Ryd(5p) 0.000116871 - 2.607302122
18 C1 Ryd(3d) 0.001475092 - 2.567412924
19 C1 Ryd(4d) 0.000307316 - 2.977882197
20 C1 Ryd(3d) 0.000564526 - 1.975560914
21 C1 Ryd(4d) 0.000137103 - 2.258829248
22 C1 Ryd(3d) 0.000735609 - 2.092432281
23 C1 Ryd(4d) 0.000045797 - 2.352496637
24 C1 Ryd(3d) 0.001295378 - 2.514180675
25 C1 Ryd(4d) 0.000256285 - 2.934294923
26 C1 Ryd(3d) 0.000976949 - 2.299767169
27 C1 Ryd(4d) 0.000216284 - 2.673585084
28 N2 Cor(1S) 1.999280359 - -14.153253945
29 N2 Val(2S) 1.388707996 - -0.555098101
30 N2 Ryd(4S) 0.001857699 - 1.470415436
31 N2 Ryd(3S) 0.000223283 - 1.121975061
32 N2 Ryd(5S) 0.000001452 - 35.284997205
33 N2 Val(2p) 1.532381655 - -0.242136620
34 N2 Ryd(4p) 0.003884144 - 0.833424229
35 N2 Ryd(3p) 0.000221121 - 0.753238449
36 N2 Ryd(5p) 0.000052748 - 4.447312669
37 N2 Val(2p) 1.339442392 - -0.216669322
38 N2 Ryd(4p) 0.005139705 - 1.063716922
39 N2 Ryd(3p) 0.000329326 - 0.824132566
40 N2 Ryd(5p) 0.000075326 - 4.625720821
41 N2 Val(2p) 1.208868496 - -0.217414527
42 N2 Ryd(3p) 0.000442401 - 0.570939060
43 N2 Ryd(4p) 0.000164934 - 0.610843144
44 N2 Ryd(5p) 0.000005616 - 3.799260479
45 N2 Ryd(3d) 0.006118269 - 1.706684829
46 N2 Ryd(4d) 0.000317863 - 5.195761139
47 N2 Ryd(3d) 0.003947193 - 1.286497242
48 N2 Ryd(4d) 0.000036595 - 4.930087195
49 N2 Ryd(3d) 0.001198577 - 1.312710845
50 N2 Ryd(4d) 0.000094822 - 4.954549637
51 N2 Ryd(3d) 0.005815627 - 2.074587263
52 N2 Ryd(4d) 0.000151594 - 5.184983986
53 N2 Ryd(3d) 0.005209028 - 1.464209115
54 N2 Ryd(4d) 0.000011626 - 4.955441326
55 C3 Cor(1S) 1.998657093 - -10.203066856
56 C3 Val(2S) 0.790965279 - -0.175046576
57 C3 Ryd(3S) 0.001585753 - 1.512784367
58 C3 Ryd(4S) 0.000063810 - 5.945158671
59 C3 Ryd(5S) 0.000024783 - 15.581154569
60 C3 Val(2p) 0.978686382 - -0.081154618
61 C3 Ryd(4p) 0.008283221 - 1.433534693
62 C3 Ryd(3p) 0.000630865 - 0.450809231
63 C3 Ryd(5p) 0.000304309 - 2.219664065
64 C3 Val(2p) 0.657800435 - -0.086496910
65 C3 Ryd(4p) 0.009827167 - 1.152576044
66 C3 Ryd(3p) 0.000620997 - 0.505677490
67 C3 Ryd(5p) 0.000235719 - 2.646614979
68 C3 Val(2p) 0.892027655 - -0.166719573
69 C3 Ryd(4p) 0.001376869 - 0.720815927
70 C3 Ryd(3p) 0.000389426 - 0.294356929
71 C3 Ryd(5p) 0.000228226 - 2.449654227
72 C3 Ryd(3d) 0.001467450 - 2.633902883
73 C3 Ryd(4d) 0.000340987 - 3.060982128
74 C3 Ryd(3d) 0.000656421 - 2.064172099
75 C3 Ryd(4d) 0.000013566 - 2.341445621
76 C3 Ryd(3d) 0.001958728 - 2.018979976
77 C3 Ryd(4d) 0.000202022 - 2.286531036
78 C3 Ryd(3d) 0.001632439 - 2.592430393
79 C3 Ryd(4d) 0.000755118 - 3.298739190
80 C3 Ryd(3d) 0.001228705 - 2.352042932
81 C3 Ryd(4d) 0.000692158 - 2.562286540
82 C4 Cor(1S) 1.999010747 - -10.071329873
83 C4 Val(2S) 0.985619960 - -0.227513794
84 C4 Ryd(3S) 0.001278725 - 0.965676428
85 C4 Ryd(4S) 0.000078255 - 1.611295211
86 C4 Ryd(5S) 0.000005242 - 21.637190706
87 C4 Val(2p) 1.165778290 - -0.115326120
88 C4 Ryd(4p) 0.003304045 - 1.151776065
89 C4 Ryd(3p) 0.000342822 - 0.537021793
90 C4 Ryd(5p) 0.000092263 - 3.168140170
91 C4 Val(2p) 1.110734024 - -0.110918923
92 C4 Ryd(4p) 0.004992234 - 0.947911221
93 C4 Ryd(3p) 0.000257663 - 0.573323765
94 C4 Ryd(5p) 0.000186174 - 3.238010305
95 C4 Val(2p) 1.052642391 - -0.158038371
96 C4 Ryd(4p) 0.001235682 - 0.476328567
97 C4 Ryd(3p) 0.000197176 - 0.339792168
98 C4 Ryd(5p) 0.000041257 - 2.670424219
99 C4 Ryd(3d) 0.001160027 - 2.052623046
100 C4 Ryd(4d) 0.000578365 - 3.511427462
101 C4 Ryd(3d) 0.000818609 - 1.311012012
102 C4 Ryd(4d) 0.000033232 - 2.975914171
103 C4 Ryd(3d) 0.000264390 - 1.348370720
104 C4 Ryd(4d) 0.000076953 - 2.991747711
105 C4 Ryd(3d) 0.001110830 - 2.153922562
106 C4 Ryd(4d) 0.000304279 - 3.511419475
107 C4 Ryd(3d) 0.001635227 - 1.895783562
108 C4 Ryd(4d) 0.000047653 - 3.270241007
109 C5 Cor(1S) 1.999231591 - -10.111486791
110 C5 Val(2S) 0.928237906 - -0.209438194
111 C5 Ryd(3S) 0.002519829 - 0.946429905
112 C5 Ryd(4S) 0.000128913 - 2.009481478
113 C5 Ryd(5S) 0.000007501 - 20.685753750
114 C5 Val(2p) 1.020976180 - -0.079634953
115 C5 Ryd(4p) 0.008613113 - 0.943439385
116 C5 Ryd(3p) 0.000250958 - 0.324180070
117 C5 Ryd(5p) 0.000091568 - 3.253173396
118 C5 Val(2p) 1.048871002 - -0.082555044
119 C5 Ryd(4p) 0.008855800 - 0.918914647
120 C5 Ryd(3p) 0.000670360 - 0.342715661
121 C5 Ryd(5p) 0.000168127 - 3.119668262
122 C5 Val(2p) 0.877133092 - -0.150380980
123 C5 Ryd(4p) 0.000833132 - 0.531320685
124 C5 Ryd(3p) 0.000135704 - 0.316571846
125 C5 Ryd(5p) 0.000056570 - 2.602527118
126 C5 Ryd(3d) 0.001207656 - 2.313511239
127 C5 Ryd(4d) 0.000559742 - 3.208507447
128 C5 Ryd(3d) 0.000555600 - 1.810507397
129 C5 Ryd(4d) 0.000076686 - 2.455258171
130 C5 Ryd(3d) 0.000454864 - 1.826993863
131 C5 Ryd(4d) 0.000073627 - 2.514856741
132 C5 Ryd(3d) 0.000883661 - 2.414576209
133 C5 Ryd(4d) 0.000364203 - 3.129642942
134 C5 Ryd(3d) 0.001094248 - 2.144677376
135 C5 Ryd(4d) 0.000171703 - 2.853411599
136 N6 Cor(1S) 1.999436640 - -14.148596381
137 N6 Val(2S) 1.386845684 - -0.550005474
138 N6 Ryd(3S) 0.001200046 - 1.022197665
139 N6 Ryd(4S) 0.000244949 - 1.657823654
140 N6 Ryd(5S) 0.000001517 - 35.214926604
141 N6 Val(2p) 1.206158546 - -0.193032423
142 N6 Ryd(4p) 0.003687908 - 1.022069828
143 N6 Ryd(3p) 0.000396257 - 0.892827747
144 N6 Ryd(5p) 0.000107864 - 4.624107848
145 N6 Val(2p) 1.672935440 - -0.245521614
146 N6 Ryd(3p) 0.007738347 - 0.627115049
147 N6 Ryd(4p) 0.000139270 - 0.820088229
148 N6 Ryd(5p) 0.000032919 - 4.171916681
149 N6 Val(2p) 1.187888332 - -0.208498145
150 N6 Ryd(3p) 0.000611940 - 0.559688995
151 N6 Ryd(4p) 0.000091165 - 0.697104372
152 N6 Ryd(5p) 0.000007106 - 3.705607229
153 N6 Ryd(3d) 0.005487777 - 2.059840158
154 N6 Ryd(4d) 0.000257409 - 5.175775189
155 N6 Ryd(3d) 0.000043278 - 1.354981417
156 N6 Ryd(4d) 0.000130374 - 4.975739703
157 N6 Ryd(3d) 0.004259992 - 1.270322096
158 N6 Ryd(4d) 0.000000973 - 4.914317554
159 N6 Ryd(3d) 0.004388605 - 1.611265348
160 N6 Ryd(4d) 0.000311414 - 5.181549373
161 N6 Ryd(3d) 0.005670006 - 1.469093117
162 N6 Ryd(4d) 0.000015454 - 4.958715387
163 H7 Val(1S) 0.801950518 - 0.005982024
164 H7 Ryd(2S) 0.000507070 - 0.787523711
165 H7 Ryd(3S) 0.000148436 - 2.110823110
166 H7 Ryd(2p) 0.000251937 - 2.759554000
167 H7 Ryd(2p) 0.000160834 - 2.608185304
168 H7 Ryd(2p) 0.000147978 - 1.861511455
169 H8 Val(1S) 0.764558977 - 0.013220070
170 H8 Ryd(2S) 0.000833361 - 1.047870145
171 H8 Ryd(3S) 0.000177229 - 1.790047764
172 H8 Ryd(2p) 0.000315534 - 2.802290721
173 H8 Ryd(2p) 0.000129757 - 2.596316028
174 H8 Ryd(2p) 0.000217317 - 1.920326795
175 F9 Cor(1S) 1.999917517 - -24.457038597
176 F9 Val(2S) 1.831127099 - -1.295719061
177 F9 Ryd(3S) 0.001664884 - 1.126208182
178 F9 Ryd(4S) 0.000090569 - 1.748746694
179 F9 Ryd(5S) 0.000000115 - 66.619926773
180 F9 Val(2p) 1.967217215 - -0.441685361
181 F9 Ryd(3p) 0.002528758 - 0.543109767
182 F9 Ryd(4p) 0.000033871 - 1.492839720
183 F9 Ryd(5p) 0.000001652 - 6.334404786
184 F9 Val(2p) 1.621322458 - -0.457132336
185 F9 Ryd(3p) 0.000601766 - 0.438709780
186 F9 Ryd(4p) 0.000073007 - 1.524690729
187 F9 Ryd(5p) 0.000034868 - 6.270467508
188 F9 Val(2p) 1.906431850 - -0.443045473
189 F9 Ryd(3p) 0.000847776 - 0.426592288
190 F9 Ryd(4p) 0.000042153 - 1.273741556
191 F9 Ryd(5p) 0.000002433 - 6.251297057
192 F9 Ryd(3d) 0.001231209 - 2.812281693
193 F9 Ryd(4d) 0.000021214 - 9.436617309
194 F9 Ryd(3d) 0.000009223 - 2.166889516
195 F9 Ryd(4d) 0.000000571 - 9.012968445
196 F9 Ryd(3d) 0.001296260 - 2.386783484
197 F9 Ryd(4d) 0.000005292 - 9.210326917
198 F9 Ryd(3d) 0.001645670 - 2.813318709
199 F9 Ryd(4d) 0.000004574 - 9.437571117
200 F9 Ryd(3d) 0.000481682 - 2.379255785
201 F9 Ryd(4d) 0.000002733 - 9.171460244
202 H10 Val(1S) 0.815623519 - 0.003479898
203 H10 Ryd(2S) 0.000349265 - 0.695865797
204 H10 Ryd(3S) 0.000122679 - 2.192076840
205 H10 Ryd(2p) 0.000321146 - 2.839737626
206 H10 Ryd(2p) 0.000107681 - 2.553450030
207 H10 Ryd(2p) 0.000116971 - 1.851857283

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(N2) 1s(34.00%)p1.94(65.87%)d0.00(0.13%) 0.808332984 - -0.058903049
2 BD(1)N2(C1) 2s(34.98%)p1.85(64.61%)d0.01(0.41%) 1.204493063 - -0.309793558
3 BD(1)C1(N6) 1s(35.02%)p1.85(64.86%)d0.00(0.12%) 0.823549564 - -0.054067875
4 BD(1)N6(C1) 6s(35.04%)p1.84(64.59%)d0.01(0.37%) 1.194749193 - -0.304440990
5 BD(2)C1(N6) 1s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.849569236 - -0.149154781
6 BD(2)N6(C1) 6s(0.00%)p1.00(99.64%)d0.00(0.36%) 1.192301017 - -0.209809351
7 BD(1)C1(H10) 1s(31.05%)p2.22(68.87%)d0.00(0.09%) 1.197157996 - -0.174574079
8 BD(1)H10(C1) 10s(99.96%)p0.00(0.04%) 0.815956411 - 0.005784162
9 BD(1)N2(C3) 2s(34.89%)p1.85(64.70%)d0.01(0.41%) 1.183083743 - -0.309541453
10 BD(1)C3(N2) 3s(34.94%)p1.86(64.98%)d0.00(0.08%) 0.833912568 - -0.060250692
11 BD(2)N2(C3) 2s(0.00%)p1.00(99.58%)d0.00(0.42%) 1.213906361 - -0.218817761
12 BD(2)C3(N2) 3s(0.00%)p1.00(99.88%)d0.00(0.12%) 0.893472511 - -0.167898129
13 BD(1)C3(C4) 3s(41.98%)p1.38(57.97%)d0.00(0.04%) 1.002761626 - -0.130769469
14 BD(1)C4(C3) 4s(32.89%)p2.04(66.94%)d0.00(0.16%) 1.018021200 - -0.125973348
15 BD(1)C3(F9) 3s(22.79%)p3.38(76.97%)d0.01(0.24%) 0.596113137 - -0.121858664
16 BD(1)F9(C3) 9s(30.26%)p2.30(69.61%)d0.00(0.13%) 1.465211147 - -0.689978327
17 BD(1)C4(C5) 4s(35.45%)p1.82(64.41%)d0.00(0.14%) 1.025483368 - -0.116673672
18 BD(1)C5(C4) 5s(38.36%)p1.60(61.53%)d0.00(0.12%) 0.980545484 - -0.110390030
19 BD(2)C4(C5) 4s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.054338271 - -0.159435640
20 BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.877994196 - -0.152138356
21 BD(1)C4(H8) 4s(31.51%)p2.17(68.44%)d0.00(0.04%) 1.226102521 - -0.188346048
22 BD(1)H8(C4) 8s(99.96%)p0.00(0.04%) 0.764892199 - 0.015719182
23 BD(1)C5(N6) 5s(31.81%)p2.14(68.07%)d0.00(0.12%) 0.824287315 - -0.058521997
24 BD(1)N6(C5) 6s(35.11%)p1.84(64.52%)d0.01(0.37%) 1.177184883 - -0.301072378
25 BD(1)C5(H7) 5s(29.79%)p2.35(70.15%)d0.00(0.06%) 1.203793915 - -0.177271496
26 BD(1)H7(C5) 7s(99.96%)p0.00(0.04%) 0.802285145 - 0.008146068
27 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999363620 - -10.137369091
28 CR(1)N2 s(100.00%)p0.00(0.00%) 1.999279741 - -14.153817191
29 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998673605 - -10.203155989
30 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999011399 - -10.071893855
31 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999233216 - -10.111686942
32 CR(1)N6 s(100.00%) 1.999436424 - -14.149172671
33 CR(1)F9 s(100.00%)p0.00(0.00%) 1.999917242 - -24.457668448
34 LP(1)N2 s(30.07%)p2.31(69.58%)d0.01(0.35%) 1.894479395 - -0.381484596
35 LP(1)N6 s(29.79%)p2.35(69.88%)d0.01(0.33%) 1.915965505 - -0.371815791
36 LP(1)F9 s(69.74%)p0.43(30.25%)d0.00(0.01%) 1.989876735 - -1.062454232
37 LP(2)F9 s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.968489427 - -0.443372263
38 LP(3)F9 s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.907633558 - -0.444241500
39 RY*(1)C1 s(0.09%)p99.99(98.38%)d17.69(1.54%) 0.012192285 - 1.030826883
40 RY*(2)C1 s(1.84%)p47.54(87.28%)d5.93(10.89%) 0.006042236 - 1.143916233
41 RY*(3)C1 s(0.00%)p1.00(40.44%)d1.47(59.56%) 0.001127658 - 1.343575001
42 RY*(4)C1 s(14.27%)p4.01(57.17%)d2.00(28.55%) 0.000921093 - 1.283733212
43 RY*(5)C1 s(0.00%)p1.00(21.06%)d3.75(78.94%) 0.000846234 - 1.482529686
44 RY*(6)C1 s(19.10%)p1.76(33.56%)d2.48(47.34%) 0.000701715 - 1.855319717
45 RY*(7)C1 s(50.66%)p0.11(5.74%)d0.86(43.60%) 0.000366596 - 2.419798725
46 RY*(8)C1 s(18.80%)p0.56(10.53%)d3.76(70.67%) 0.000170928 - 1.386088623
47 RY*(9)C1 s(0.00%)p1.00(32.87%)d2.04(67.13%) 0.000065379 - 1.204024499
48 RY*(10)C1 s(2.69%)p1.22(3.28%)d34.94(94.03%) 0.000061097 - 1.936070715
49 RY*(11)C1 s(3.44%)p26.48(91.11%)d1.58(5.45%) 0.000016597 - 2.697472741
50 RY*(12)C1 s(63.68%)p0.02(1.32%)d0.55(35.00%) 0.000010070 - 2.771405956
51 RY*(13)C1 s(0.71%)p99.99(96.79%)d3.54(2.50%) 0.000007944 - 3.062307118
52 RY*(14)C1 s(5.65%)p4.80(27.11%)d11.91(67.25%) 0.000016267 - 2.888431612
53 RY*(15)C1 s(10.01%)p0.62(6.19%)d8.37(83.80%) 0.000010378 - 2.441627504
54 RY*(16)C1 s(0.00%)p1.00(3.56%)d27.10(96.44%) -0.000000000 - 2.706192062
55 RY*(17)C1 s(0.00%)p1.00(99.10%)d0.01(0.90%) -0.000000000 - 2.695277248
56 RY*(18)C1 s(0.00%)p1.00(6.94%)d13.40(93.06%) 0.000000000 - 2.354253269
57 RY*(19)C1 s(94.34%)p0.02(2.23%)d0.04(3.44%) 0.000002233 - 19.422079719
58 RY*(20)C1 s(10.02%)p7.79(78.09%)d1.19(11.89%) 0.000007113 - 0.979092573
59 RY*(21)C1 s(0.00%)p1.00(96.10%)d0.04(3.90%) 0.000000000 - 0.340099597
60 RY*(22)C1 s(4.62%)p0.36(1.65%)d20.27(93.72%) 0.000009654 - 3.079565529
61 RY*(1)N2 s(2.76%)p32.03(88.29%)d3.25(8.95%) 0.004773533 - 0.939347107
62 RY*(2)N2 s(1.80%)p47.69(85.79%)d6.90(12.41%) 0.001465572 - 1.232453925
63 RY*(3)N2 s(50.69%)p0.37(18.60%)d0.61(30.71%) 0.000734290 - 1.881329443
64 RY*(4)N2 s(0.00%)p1.00(77.64%)d0.29(22.36%) 0.000500853 - 0.692765291
65 RY*(5)N2 s(13.13%)p2.42(31.77%)d4.20(55.10%) 0.000423576 - 1.488422906
66 RY*(6)N2 s(15.91%)p2.82(44.91%)d2.46(39.18%) 0.000205248 - 1.689552387
67 RY*(7)N2 s(0.00%)p1.00(43.41%)d1.30(56.59%) 0.000178759 - 1.482857952
68 RY*(8)N2 s(0.00%)p1.00(2.58%)d37.76(97.42%) 0.000172660 - 3.727599594
69 RY*(9)N2 s(41.48%)p0.77(32.02%)d0.64(26.49%) 0.000123560 - 1.717208811
70 RY*(10)N2 s(3.66%)p13.65(50.01%)d12.64(46.32%) 0.000051012 - 1.822823282
71 RY*(11)N2 s(19.97%)p2.39(47.75%)d1.62(32.28%) 0.000060673 - 2.196523671
72 RY*(12)N2 s(6.87%)p7.43(51.04%)d6.12(42.09%) 0.000031040 - 2.968350359
73 RY*(13)N2 s(99.61%)p0.00(0.26%)d0.00(0.13%) 0.000000067 - 34.951317348
74 RY*(14)N2 s(1.62%)p5.29(8.59%)d55.28(89.78%) 0.000003725 - 4.137416380
75 RY*(15)N2 s(6.73%)p13.40(90.19%)d0.46(3.08%) 0.000003304 - 3.894718962
76 RY*(16)N2 s(0.00%)p1.00(2.39%)d40.79(97.61%) 0.000000000 - 3.296149944
77 RY*(17)N2 s(0.00%)p1.00(70.29%)d0.42(29.71%) 0.000000000 - 0.791323643
78 RY*(18)N2 s(0.00%)p1.00(5.79%)d16.28(94.21%) -0.000000000 - 3.726287113
79 RY*(19)N2 s(32.66%)p1.21(39.43%)d0.85(27.90%) 0.000004273 - 2.322339696
80 RY*(20)N2 s(3.08%)p3.55(10.91%)d27.95(86.01%) 0.000004618 - 4.819701591
81 RY*(21)N2 s(0.00%)p1.00(98.32%)d0.02(1.68%) 0.000000000 - 3.749307300
82 RY*(22)N2 s(0.08%)p19.09(1.53%)d99.99(98.39%) 0.000000781 - 4.932573959
83 RY*(1)C3 s(5.27%)p16.90(89.05%)d1.08(5.68%) 0.008826752 - 1.442411381
84 RY*(2)C3 s(0.17%)p99.99(86.96%)d77.66(12.88%) 0.007899180 - 1.329639219
85 RY*(3)C3 s(24.55%)p1.18(28.92%)d1.89(46.53%) 0.002715969 - 1.639358738
86 RY*(4)C3 s(0.00%)p1.00(15.85%)d5.31(84.15%) 0.002396631 - 1.440972140
87 RY*(5)C3 s(0.77%)p39.33(30.33%)d89.32(68.89%) 0.001449661 - 2.086058926
88 RY*(6)C3 s(0.00%)p1.00(7.56%)d12.22(92.44%) 0.000859901 - 2.192286417
89 RY*(7)C3 s(2.30%)p8.34(19.19%)d34.12(78.51%) 0.000653572 - 1.819729312
90 RY*(8)C3 s(38.33%)p0.92(35.30%)d0.69(26.36%) 0.000376633 - 1.482438174
91 RY*(9)C3 s(4.27%)p2.69(11.47%)d19.73(84.26%) 0.000220502 - 3.779068065
92 RY*(10)C3 s(0.00%)p1.00(63.16%)d0.58(36.84%) 0.000123869 - 1.506415112
93 RY*(11)C3 s(30.84%)p0.83(25.50%)d1.42(43.66%) 0.000113144 - 1.352891648
94 RY*(12)C3 s(33.39%)p1.40(46.79%)d0.59(19.82%) 0.000023413 - 7.756952123
95 RY*(13)C3 s(28.14%)p1.07(30.01%)d1.49(41.85%) 0.000017038 - 8.507744997
96 RY*(14)C3 s(1.15%)p27.76(31.90%)d58.27(66.95%) 0.000017031 - 2.394327609
97 RY*(15)C3 s(17.88%)p3.49(62.35%)d1.11(19.78%) 0.000024602 - 2.477361705
98 RY*(16)C3 s(0.00%)p1.00(0.07%)d99.99(99.93%) -0.000000000 - 2.054178510
99 RY*(17)C3 s(0.00%)p1.00(91.52%)d0.09(8.48%) 0.000000000 - 2.533790166
100 RY*(18)C3 s(0.00%)p1.00(47.89%)d1.09(52.11%) 0.000000000 - 1.322429086
101 RY*(19)C3 s(67.01%)p0.20(13.48%)d0.29(19.51%) 0.000001817 - 5.885077431
102 RY*(20)C3 s(28.72%)p1.52(43.62%)d0.96(27.66%) 0.000001331 - 2.328606964
103 RY*(21)C3 s(0.00%)p1.00(74.07%)d0.35(25.93%) 0.000000000 - 1.127062940
104 RY*(22)C3 s(17.51%)p2.58(45.20%)d2.13(37.29%) 0.000001090 - 3.636961737
105 RY*(1)C4 s(0.91%)p95.15(86.85%)d13.40(12.23%) 0.003832524 - 1.443766556
106 RY*(2)C4 s(1.34%)p70.79(94.78%)d2.90(3.88%) 0.002224315 - 0.997610249
107 RY*(3)C4 s(39.66%)p0.18(7.31%)d1.34(53.03%) 0.000973718 - 1.459694254
108 RY*(4)C4 s(0.00%)p1.00(57.90%)d0.73(42.10%) 0.000594586 - 0.505973908
109 RY*(5)C4 s(18.00%)p3.56(64.06%)d1.00(17.94%) 0.000273783 - 1.477046054
110 RY*(6)C4 s(20.62%)p1.86(38.33%)d1.99(41.04%) 0.000250005 - 2.310461258
111 RY*(7)C4 s(0.00%)p1.00(7.05%)d13.18(92.95%) 0.000245566 - 2.296610702
112 RY*(8)C4 s(28.38%)p1.88(53.41%)d0.64(18.21%) 0.000180280 - 1.628066042
113 RY*(9)C4 s(0.00%)p1.00(49.05%)d1.04(50.95%) 0.000131267 - 0.892674064
114 RY*(10)C4 s(4.54%)p9.05(41.08%)d11.97(54.38%) 0.000068196 - 2.361464385
115 RY*(11)C4 s(14.77%)p3.17(46.77%)d2.60(38.47%) 0.000050466 - 1.930476650
116 RY*(12)C4 s(4.34%)p7.12(30.94%)d14.90(64.72%) 0.000028086 - 2.786120887
117 RY*(13)C4 s(99.26%)p0.00(0.35%)d0.00(0.39%) 0.000002204 - 21.501362468
118 RY*(14)C4 s(13.79%)p1.53(21.06%)d4.72(65.15%) 0.000006260 - 2.784828853
119 RY*(15)C4 s(8.78%)p2.32(20.36%)d8.07(70.86%) 0.000001396 - 3.079863859
120 RY*(16)C4 s(0.00%)p1.00(1.13%)d87.73(98.87%) 0.000000000 - 2.969655430
121 RY*(17)C4 s(44.40%)p0.93(41.10%)d0.33(14.50%) 0.000002913 - 1.351046215
122 RY*(18)C4 s(0.00%)p1.00(4.92%)d19.34(95.08%) -0.000000000 - 2.293882983
123 RY*(19)C4 s(0.87%)p31.88(27.75%)d82.00(71.38%) 0.000001863 - 1.839260951
124 RY*(20)C4 s(0.00%)p1.00(81.11%)d0.23(18.89%) 0.000000000 - 0.400922194
125 RY*(21)C4 s(0.00%)p1.00(98.91%)d0.01(1.09%) 0.000000000 - 2.755267557
126 RY*(22)C4 s(0.48%)p53.80(26.05%)d99.99(73.47%) 0.000002328 - 3.252492311
127 RY*(1)C5 s(3.43%)p26.03(89.24%)d2.14(7.33%) 0.007647857 - 1.122709833
128 RY*(2)C5 s(0.26%)p99.99(96.18%)d13.60(3.56%) 0.005585922 - 1.135084013
129 RY*(3)C5 s(21.97%)p1.67(36.72%)d1.88(41.30%) 0.000973220 - 1.291368286
130 RY*(4)C5 s(0.00%)p1.00(38.07%)d1.63(61.93%) 0.000929616 - 1.623601518
131 RY*(5)C5 s(35.35%)p1.11(39.28%)d0.72(25.37%) 0.000400372 - 1.612528234
132 RY*(6)C5 s(0.00%)p1.00(13.35%)d6.49(86.65%) 0.000340369 - 1.359950411
133 RY*(7)C5 s(28.72%)p0.50(14.40%)d1.98(56.88%) 0.000163592 - 3.626153528
134 RY*(8)C5 s(30.33%)p0.34(10.45%)d1.95(59.22%) 0.000116314 - 1.924780684
135 RY*(9)C5 s(6.26%)p1.49(9.30%)d13.50(84.45%) 0.000080583 - 1.607680549
136 RY*(10)C5 s(0.00%)p1.00(43.73%)d1.29(56.27%) 0.000055092 - 1.300035073
137 RY*(11)C5 s(11.93%)p2.70(32.22%)d4.68(55.84%) 0.000025408 - 2.375746674
138 RY*(12)C5 s(10.58%)p2.03(21.44%)d6.43(67.98%) 0.000031886 - 2.829978157
139 RY*(13)C5 s(97.14%)p0.01(0.68%)d0.02(2.18%) 0.000001067 - 18.429520620
140 RY*(14)C5 s(10.80%)p3.34(36.10%)d4.91(53.09%) 0.000005773 - 2.620769772
141 RY*(15)C5 s(2.70%)p24.80(67.03%)d11.19(30.26%) 0.000003509 - 1.007368120
142 RY*(16)C5 s(0.00%)p1.00(2.00%)d49.07(98.00%) -0.000000000 - 2.612817954
143 RY*(17)C5 s(33.18%)p1.57(52.10%)d0.44(14.71%) 0.000004800 - 2.657947757
144 RY*(18)C5 s(0.00%)p1.00(11.14%)d7.98(88.86%) 0.000000000 - 2.166719344
145 RY*(19)C5 s(4.43%)p20.07(88.94%)d1.50(6.63%) 0.000002290 - 3.156207761
146 RY*(20)C5 s(0.00%)p1.00(99.25%)d0.01(0.75%) -0.000000000 - 0.312424146
147 RY*(21)C5 s(0.00%)p1.00(92.52%)d0.08(7.48%) -0.000000000 - 2.684244750
148 RY*(22)C5 s(2.95%)p2.09(6.16%)d30.85(90.89%) 0.000001537 - 3.184994858
149 RY*(1)N6 s(0.55%)p99.99(93.10%)d11.58(6.35%) 0.005169551 - 0.885117390
150 RY*(2)N6 s(0.89%)p99.99(91.94%)d8.07(7.17%) 0.001107609 - 1.109022154
151 RY*(3)N6 s(0.00%)p1.00(82.24%)d0.22(17.76%) 0.000573954 - 0.736686579
152 RY*(4)N6 s(6.91%)p7.81(53.93%)d5.67(39.16%) 0.000518884 - 2.317335351
153 RY*(5)N6 s(24.33%)p0.50(12.25%)d2.61(63.42%) 0.000460260 - 1.993661872
154 RY*(6)N6 s(48.90%)p0.65(31.99%)d0.39(19.11%) 0.000260179 - 1.446461904
155 RY*(7)N6 s(0.00%)p1.00(5.25%)d18.06(94.75%) 0.000153854 - 4.144529416
156 RY*(8)N6 s(45.24%)p0.50(22.40%)d0.72(32.35%) 0.000075300 - 2.447176498
157 RY*(9)N6 s(19.06%)p0.26(4.97%)d3.99(75.98%) 0.000083731 - 1.254288842
158 RY*(10)N6 s(10.95%)p4.67(51.09%)d3.47(37.96%) 0.000029363 - 2.844482569
159 RY*(11)N6 s(0.00%)p1.00(97.79%)d0.02(2.21%) 0.000001577 - 0.828141746
160 RY*(12)N6 s(0.00%)p1.00(99.74%)d0.00(0.26%) 0.000000240 - 3.747956671
161 RY*(13)N6 s(99.72%)p0.00(0.19%)d0.00(0.09%) 0.000000061 - 35.194579118
162 RY*(14)N6 s(2.47%)p11.04(27.30%)d28.41(70.23%) 0.000002140 - 3.793629929
163 RY*(15)N6 s(0.00%)p1.00(0.55%)d99.99(99.45%) 0.000000000 - 1.816474090
164 RY*(16)N6 s(28.60%)p2.07(59.07%)d0.43(12.33%) 0.000003869 - 1.096752556
165 RY*(17)N6 s(0.00%)p1.00(14.75%)d5.78(85.25%) 0.000002409 - 1.307236088
166 RY*(18)N6 s(0.00%)p1.00(0.04%)d99.99(99.96%) 0.000000109 - 4.898047982
167 RY*(19)N6 s(5.54%)p16.68(92.48%)d0.36(1.98%) 0.000003999 - 3.954401507
168 RY*(20)N6 s(1.51%)p8.46(12.77%)d56.80(85.73%) 0.000001717 - 4.200660621
169 RY*(21)N6 s(5.17%)p9.14(47.28%)d9.19(47.55%) 0.000002185 - 3.016677333
170 RY*(22)N6 s(0.22%)p1.23(0.27%)d99.99(99.52%) 0.000001201 - 4.944410169
171 RY*(1)H7 s(98.97%)p0.01(1.03%) 0.000512906 - 0.858106594
172 RY*(2)H7 s(94.93%)p0.05(5.07%) 0.000155123 - 2.197940415
173 RY*(3)H7 s(0.00%)p1.00(100.00%) 0.000147978 - 1.861511455
174 RY*(4)H7 s(5.95%)p15.82(94.05%) 0.000040307 - 2.566689282
175 RY*(5)H7 s(0.20%)p99.99(99.80%) 0.000025315 - 2.641185791
176 RY*(1)H8 s(99.76%)p0.00(0.24%) 0.000836188 - 1.052143389
177 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000217317 - 1.920326795
178 RY*(3)H8 s(92.11%)p0.09(7.89%) 0.000187990 - 1.951827980
179 RY*(4)H8 s(7.49%)p12.35(92.51%) 0.000059681 - 2.715992059
180 RY*(5)H8 s(0.68%)p99.99(99.32%) 0.000038800 - 2.514062117
181 RY*(1)F9 s(19.45%)p4.09(79.63%)d0.05(0.92%) 0.002847521 - 0.706289238
182 RY*(2)F9 s(77.45%)p0.26(20.13%)d0.03(2.43%) 0.001151250 - 1.097946379
183 RY*(3)F9 s(0.00%)p1.00(87.09%)d0.15(12.91%) 0.000976095 - 0.802112257
184 RY*(4)F9 s(0.83%)p99.99(97.44%)d2.09(1.73%) 0.000400353 - 0.413084867
185 RY*(5)F9 s(0.92%)p23.38(21.42%)d84.75(77.66%) 0.000056254 - 3.203803216
186 RY*(6)F9 s(0.00%)p1.00(97.70%)d0.02(2.30%) 0.000017144 - 1.323901951
187 RY*(7)F9 s(0.33%)p99.99(90.18%)d29.20(9.49%) 0.000023010 - 2.643283215
188 RY*(8)F9 s(88.19%)p0.03(2.64%)d0.10(9.17%) 0.000001851 - 1.664657683
189 RY*(9)F9 s(0.89%)p99.99(90.93%)d9.23(8.19%) 0.000003444 - 4.687705822
190 RY*(10)F9 s(0.51%)p99.99(86.99%)d24.54(12.50%) 0.000006269 - 1.968785614
191 RY*(11)F9 s(0.00%)p1.00(99.87%)d0.00(0.13%) 0.000000292 - 6.315562803
192 RY*(12)F9 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000065 - 6.232464108
193 RY*(13)F9 s(99.87%)p0.00(0.12%)d0.00(0.01%) 0.000000024 - 66.628231519
194 RY*(14)F9 s(0.04%)p39.08(1.56%)d99.99(98.40%) 0.000001308 - 9.176185203
195 RY*(15)F9 s(0.00%)p1.00(0.04%)d99.99(99.96%) 0.000007800 - 2.166235648
196 RY*(16)F9 s(0.00%)p1.00(0.36%)d99.99(99.64%) 0.000000350 - 8.984380482
197 RY*(17)F9 s(0.00%)p1.00(12.80%)d6.81(87.20%) 0.000000527 - 2.240119158
198 RY*(18)F9 s(0.00%)p1.00(2.06%)d47.48(97.94%) 0.000000017 - 8.980581687
199 RY*(19)F9 s(10.42%)p0.61(6.35%)d7.99(83.23%) 0.000008787 - 2.789846342
200 RY*(20)F9 s(0.09%)p3.13(0.29%)d99.99(99.61%) 0.000000528 - 9.383504463
201 RY*(21)F9 s(1.03%)p2.42(2.50%)d93.47(96.47%) 0.000005138 - 2.323672473
202 RY*(22)F9 s(0.00%)p1.00(0.14%)d99.99(99.86%) 0.000000282 - 9.148947872
203 RY*(1)H10 s(99.98%)p0.00(0.02%) 0.000351531 - 0.706858064
204 RY*(2)H10 s(91.32%)p0.10(8.68%) 0.000130662 - 2.340594801
205 RY*(3)H10 s(0.00%)p1.00(100.00%) 0.000116971 - 1.851857283
206 RY*(4)H10 s(0.55%)p99.99(99.45%) 0.000039767 - 2.531057688
207 RY*(5)H10 s(8.19%)p11.21(91.81%) 0.000045918 - 2.700315476

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-N2 1, 2 1.981998127 - -0.860740672
2 BD(1)C1-N6 3, 4 1.989423927 - -0.866187245
3 BD(2)C1-N6 5, 6 1.716024019 - -0.333242725
4 BD(1)C1-H10 7, 8 1.981929561 - -0.552988430
5 BD(1)N2-C3 9, 10 1.987418754 - -0.895649284
6 BD(2)N2-C3 11, 12 1.716421872 - -0.352036472
7 BD(1)C3-C4 13, 14 1.984374644 - -0.763582130
8 BD(1)C3-F9 15, 16 1.995403776 - -1.057377841
9 BD(1)C4-C5 17, 18 1.980469884 - -0.754488641
10 BD(2)C4-C5 19, 20 1.661567984 - -0.298341315
11 BD(1)C4-H8 21, 22 1.978143745 - -0.566668118
12 BD(1)C5-N6 23, 24 1.986183588 - -0.854946139
13 BD(1)C5-H7 25, 26 1.982003459 - -0.557479111
14 CR(1)C1 27 1.999363620 - -10.137369091
15 CR(1)N2 28 1.999279741 - -14.153817191
16 CR(1)C3 29 1.998673605 - -10.203155989
17 CR(1)C4 30 1.999011399 - -10.071893855
18 CR(1)C5 31 1.999233216 - -10.111686942
19 CR(1)N6 32 1.999436424 - -14.149172671
20 CR(1)F9 33 1.999917242 - -24.457668448
21 LP(1)N2 34 1.894479395 - -0.381484596
22 LP(1)N6 35 1.915965505 - -0.371815791
23 LP(1)F9 36 1.989876734 - -1.062454232
24 LP(2)F9 37 1.968489427 - -0.443372263
25 LP(3)F9 38 1.907633558 - -0.444241500
26 RY*(1)C1 39 0.012192285 - 1.030826883
27 RY*(2)C1 40 0.006042236 - 1.143916233
28 RY*(3)C1 41 0.001127658 - 1.343575001
29 RY*(4)C1 42 0.000921093 - 1.283733212
30 RY*(5)C1 43 0.000846234 - 1.482529686
31 RY*(6)C1 44 0.000701715 - 1.855319717
32 RY*(7)C1 45 0.000366596 - 2.419798725
33 RY*(8)C1 46 0.000170928 - 1.386088623
34 RY*(9)C1 47 0.000065379 - 1.204024499
35 RY*(10)C1 48 0.000061097 - 1.936070715
36 RY*(11)C1 49 0.000016597 - 2.697472741
37 RY*(12)C1 50 0.000010070 - 2.771405956
38 RY*(13)C1 51 0.000007944 - 3.062307118
39 RY*(14)C1 52 0.000016267 - 2.888431612
40 RY*(15)C1 53 0.000010378 - 2.441627504
41 RY*(16)C1 54 -0.000000000 - 2.706192062
42 RY*(17)C1 55 -0.000000000 - 2.695277248
43 RY*(18)C1 56 0.000000000 - 2.354253269
44 RY*(19)C1 57 0.000002233 - 19.422079719
45 RY*(20)C1 58 0.000007113 - 0.979092573
46 RY*(21)C1 59 0.000000000 - 0.340099597
47 RY*(22)C1 60 0.000009654 - 3.079565529
48 RY*(1)N2 61 0.004773533 - 0.939347107
49 RY*(2)N2 62 0.001465572 - 1.232453925
50 RY*(3)N2 63 0.000734290 - 1.881329443
51 RY*(4)N2 64 0.000500853 - 0.692765291
52 RY*(5)N2 65 0.000423576 - 1.488422906
53 RY*(6)N2 66 0.000205248 - 1.689552387
54 RY*(7)N2 67 0.000178759 - 1.482857952
55 RY*(8)N2 68 0.000172660 - 3.727599594
56 RY*(9)N2 69 0.000123560 - 1.717208811
57 RY*(10)N2 70 0.000051012 - 1.822823282
58 RY*(11)N2 71 0.000060673 - 2.196523671
59 RY*(12)N2 72 0.000031040 - 2.968350359
60 RY*(13)N2 73 0.000000067 - 34.951317348
61 RY*(14)N2 74 0.000003725 - 4.137416380
62 RY*(15)N2 75 0.000003304 - 3.894718962
63 RY*(16)N2 76 0.000000000 - 3.296149944
64 RY*(17)N2 77 0.000000000 - 0.791323643
65 RY*(18)N2 78 0.000000000 - 3.726287113
66 RY*(19)N2 79 0.000004273 - 2.322339696
67 RY*(20)N2 80 0.000004618 - 4.819701591
68 RY*(21)N2 81 0.000000000 - 3.749307300
69 RY*(22)N2 82 0.000000781 - 4.932573959
70 RY*(1)C3 83 0.008826752 - 1.442411381
71 RY*(2)C3 84 0.007899180 - 1.329639219
72 RY*(3)C3 85 0.002715969 - 1.639358738
73 RY*(4)C3 86 0.002396631 - 1.440972140
74 RY*(5)C3 87 0.001449661 - 2.086058926
75 RY*(6)C3 88 0.000859901 - 2.192286417
76 RY*(7)C3 89 0.000653572 - 1.819729312
77 RY*(8)C3 90 0.000376633 - 1.482438174
78 RY*(9)C3 91 0.000220502 - 3.779068065
79 RY*(10)C3 92 0.000123869 - 1.506415112
80 RY*(11)C3 93 0.000113144 - 1.352891648
81 RY*(12)C3 94 0.000023413 - 7.756952123
82 RY*(13)C3 95 0.000017038 - 8.507744997
83 RY*(14)C3 96 0.000017031 - 2.394327609
84 RY*(15)C3 97 0.000024602 - 2.477361705
85 RY*(16)C3 98 -0.000000000 - 2.054178510
86 RY*(17)C3 99 0.000000000 - 2.533790166
87 RY*(18)C3 100 0.000000000 - 1.322429086
88 RY*(19)C3 101 0.000001817 - 5.885077431
89 RY*(20)C3 102 0.000001331 - 2.328606964
90 RY*(21)C3 103 0.000000000 - 1.127062940
91 RY*(22)C3 104 0.000001090 - 3.636961737
92 RY*(1)C4 105 0.003832524 - 1.443766556
93 RY*(2)C4 106 0.002224315 - 0.997610249
94 RY*(3)C4 107 0.000973718 - 1.459694254
95 RY*(4)C4 108 0.000594586 - 0.505973908
96 RY*(5)C4 109 0.000273783 - 1.477046054
97 RY*(6)C4 110 0.000250005 - 2.310461258
98 RY*(7)C4 111 0.000245566 - 2.296610702
99 RY*(8)C4 112 0.000180280 - 1.628066042
100 RY*(9)C4 113 0.000131267 - 0.892674064
101 RY*(10)C4 114 0.000068196 - 2.361464385
102 RY*(11)C4 115 0.000050466 - 1.930476650
103 RY*(12)C4 116 0.000028086 - 2.786120887
104 RY*(13)C4 117 0.000002204 - 21.501362468
105 RY*(14)C4 118 0.000006260 - 2.784828853
106 RY*(15)C4 119 0.000001396 - 3.079863859
107 RY*(16)C4 120 0.000000000 - 2.969655430
108 RY*(17)C4 121 0.000002913 - 1.351046215
109 RY*(18)C4 122 -0.000000000 - 2.293882983
110 RY*(19)C4 123 0.000001863 - 1.839260951
111 RY*(20)C4 124 -0.000000000 - 0.400922194
112 RY*(21)C4 125 0.000000000 - 2.755267557
113 RY*(22)C4 126 0.000002328 - 3.252492311
114 RY*(1)C5 127 0.007647857 - 1.122709833
115 RY*(2)C5 128 0.005585922 - 1.135084013
116 RY*(3)C5 129 0.000973220 - 1.291368286
117 RY*(4)C5 130 0.000929616 - 1.623601518
118 RY*(5)C5 131 0.000400372 - 1.612528234
119 RY*(6)C5 132 0.000340369 - 1.359950411
120 RY*(7)C5 133 0.000163592 - 3.626153528
121 RY*(8)C5 134 0.000116314 - 1.924780684
122 RY*(9)C5 135 0.000080583 - 1.607680549
123 RY*(10)C5 136 0.000055092 - 1.300035073
124 RY*(11)C5 137 0.000025408 - 2.375746674
125 RY*(12)C5 138 0.000031886 - 2.829978157
126 RY*(13)C5 139 0.000001067 - 18.429520620
127 RY*(14)C5 140 0.000005773 - 2.620769772
128 RY*(15)C5 141 0.000003509 - 1.007368120
129 RY*(16)C5 142 -0.000000000 - 2.612817954
130 RY*(17)C5 143 0.000004800 - 2.657947757
131 RY*(18)C5 144 0.000000000 - 2.166719344
132 RY*(19)C5 145 0.000002290 - 3.156207761
133 RY*(20)C5 146 -0.000000000 - 0.312424146
134 RY*(21)C5 147 -0.000000000 - 2.684244750
135 RY*(22)C5 148 0.000001537 - 3.184994858
136 RY*(1)N6 149 0.005169551 - 0.885117390
137 RY*(2)N6 150 0.001107609 - 1.109022154
138 RY*(3)N6 151 0.000573954 - 0.736686579
139 RY*(4)N6 152 0.000518884 - 2.317335351
140 RY*(5)N6 153 0.000460260 - 1.993661872
141 RY*(6)N6 154 0.000260179 - 1.446461904
142 RY*(7)N6 155 0.000153854 - 4.144529416
143 RY*(8)N6 156 0.000075300 - 2.447176498
144 RY*(9)N6 157 0.000083731 - 1.254288842
145 RY*(10)N6 158 0.000029363 - 2.844482569
146 RY*(11)N6 159 0.000001577 - 0.828141746
147 RY*(12)N6 160 0.000000240 - 3.747956671
148 RY*(13)N6 161 0.000000061 - 35.194579118
149 RY*(14)N6 162 0.000002140 - 3.793629929
150 RY*(15)N6 163 0.000000000 - 1.816474090
151 RY*(16)N6 164 0.000003869 - 1.096752556
152 RY*(17)N6 165 0.000002409 - 1.307236088
153 RY*(18)N6 166 0.000000109 - 4.898047982
154 RY*(19)N6 167 0.000003999 - 3.954401507
155 RY*(20)N6 168 0.000001717 - 4.200660621
156 RY*(21)N6 169 0.000002185 - 3.016677333
157 RY*(22)N6 170 0.000001201 - 4.944410169
158 RY*(1)H7 171 0.000512906 - 0.858106594
159 RY*(2)H7 172 0.000155123 - 2.197940415
160 RY*(3)H7 173 0.000147978 - 1.861511455
161 RY*(4)H7 174 0.000040307 - 2.566689282
162 RY*(5)H7 175 0.000025315 - 2.641185791
163 RY*(1)H8 176 0.000836188 - 1.052143389
164 RY*(2)H8 177 0.000217317 - 1.920326795
165 RY*(3)H8 178 0.000187990 - 1.951827980
166 RY*(4)H8 179 0.000059681 - 2.715992059
167 RY*(5)H8 180 0.000038800 - 2.514062117
168 RY*(1)F9 181 0.002847521 - 0.706289238
169 RY*(2)F9 182 0.001151250 - 1.097946379
170 RY*(3)F9 183 0.000976095 - 0.802112257
171 RY*(4)F9 184 0.000400353 - 0.413084867
172 RY*(5)F9 185 0.000056254 - 3.203803216
173 RY*(6)F9 186 0.000017144 - 1.323901951
174 RY*(7)F9 187 0.000023010 - 2.643283215
175 RY*(8)F9 188 0.000001851 - 1.664657683
176 RY*(9)F9 189 0.000003444 - 4.687705822
177 RY*(10)F9 190 0.000006269 - 1.968785614
178 RY*(11)F9 191 0.000000292 - 6.315562803
179 RY*(12)F9 192 0.000000065 - 6.232464108
180 RY*(13)F9 193 0.000000024 - 66.628231519
181 RY*(14)F9 194 0.000001308 - 9.176185203
182 RY*(15)F9 195 0.000007800 - 2.166235648
183 RY*(16)F9 196 0.000000350 - 8.984380482
184 RY*(17)F9 197 0.000000527 - 2.240119158
185 RY*(18)F9 198 0.000000017 - 8.980581687
186 RY*(19)F9 199 0.000008787 - 2.789846342
187 RY*(20)F9 200 0.000000528 - 9.383504463
188 RY*(21)F9 201 0.000005138 - 2.323672473
189 RY*(22)F9 202 0.000000282 - 9.148947872
190 RY*(1)H10 203 0.000351531 - 0.706858064
191 RY*(2)H10 204 0.000130662 - 2.340594801
192 RY*(3)H10 205 0.000116971 - 1.851857283
193 RY*(4)H10 206 0.000039767 - 2.531057688
194 RY*(5)H10 207 0.000045918 - 2.700315476
195 BD*(1)C1-N2 0.030827919 - 0.492044066
196 BD*(1)C1-N6 0.028874829 - 0.507678380
197 BD*(2)C1-N6 0.325846235 - -0.025721407
198 BD*(1)C1-H10 0.031184846 - 0.384198513
199 BD*(1)N2-C3 0.029577556 - 0.525857140
200 BD*(2)N2-C3 0.390957000 - -0.034679417
201 BD*(1)C3-C4 0.036408183 - 0.506839314
202 BD*(1)C3-F9 0.065920507 - 0.245540851
203 BD*(1)C4-C5 0.025558968 - 0.527424939
204 BD*(2)C4-C5 0.270764483 - -0.013232681
205 BD*(1)C4-H8 0.012850974 - 0.394041252
206 BD*(1)C5-N6 0.015288608 - 0.495351765
207 BD*(1)C5-H7 0.024075602 - 0.388353682

Quote

THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D.