WebMO Job Summary

391051: C4H12O2 ethanol dimer, 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) EmpiricalDispersion=GD3BJ
Method B3LYP
Stoichiometry C4H12O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -310.222153993 Hartree
Dipole Moment 2.7516 Debye
Server class (392629)
CPU time 232.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.3261199 0.21101664606
b 1.1723073 0.03910396238
c 1.0669987 0.03559124559

Partial Charges

Atom Symbol Charge
1 C 0.005512  
2 O -0.545973  
3 H 0.414878  
4 C -0.372381  
5 H 0.114069  
6 H 0.108428  
7 H 0.118601  
8 H 0.084707  
9 H 0.088853  
10 O -0.508733  
11 C -0.006432  
12 C -0.381908  
13 H 0.117428  
14 H 0.127137  
15 H 0.146181  
16 H 0.108932  
17 H 0.101386  
18 H 0.279313  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.14759
2 - 2 - -19.09477
3 - 2 - -10.2312
4 - 2 - -10.20058
5 - 2 - -10.16673
6 - 2 - -10.14708
7 - 2 - -1.04393
8 - 2 - -0.99685
9 - 2 - -0.76606
10 - 2 - -0.73749
11 - 2 - -0.62793
12 - 2 - -0.59854
13 - 2 - -0.54122
14 - 2 - -0.50466
15 - 2 - -0.48044
16 - 2 - -0.45389
17 - 2 - -0.42555
18 - 2 - -0.39743
19 - 2 - -0.39096
20 - 2 - -0.38265
21 - 2 - -0.3752
22 - 2 - -0.35883
23 - 2 - -0.35446
24 - 2 - -0.32
25 - 2 - -0.29831
26 - 2 - -0.25693
27 - 0 - -0.00935
28 - 0 - 0.01273
29 - 0 - 0.01997
30 - 0 - 0.03176
31 - 0 - 0.03891
32 - 0 - 0.04811
33 - 0 - 0.05192
34 - 0 - 0.06547
35 - 0 - 0.0732
36 - 0 - 0.07811
37 - 0 - 0.0863
38 - 0 - 0.09015
39 - 0 - 0.10253
40 - 0 - 0.11072
41 - 0 - 0.12472
42 - 0 - 0.13932
43 - 0 - 0.14418
44 - 0 - 0.15637
45 - 0 - 0.16187
46 - 0 - 0.16527
47 - 0 - 0.18274
48 - 0 - 0.18583
49 - 0 - 0.19417
50 - 0 - 0.20517
51 - 0 - 0.21268
52 - 0 - 0.21442
53 - 0 - 0.21923
54 - 0 - 0.22963
55 - 0 - 0.23476
56 - 0 - 0.24647
57 - 0 - 0.25305
58 - 0 - 0.25329
59 - 0 - 0.26693
60 - 0 - 0.27806
61 - 0 - 0.2951
62 - 0 - 0.31223
63 - 0 - 0.31952
64 - 0 - 0.33142
65 - 0 - 0.36317
66 - 0 - 0.37796
67 - 0 - 0.40099
68 - 0 - 0.4155
69 - 0 - 0.42551
70 - 0 - 0.4447
71 - 0 - 0.4588
72 - 0 - 0.47696
73 - 0 - 0.49429
74 - 0 - 0.49628
75 - 0 - 0.50888
76 - 0 - 0.51424
77 - 0 - 0.53803
78 - 0 - 0.57501
79 - 0 - 0.58193
80 - 0 - 0.58595
81 - 0 - 0.59317
82 - 0 - 0.60019
83 - 0 - 0.61603
84 - 0 - 0.62967
85 - 0 - 0.64202
86 - 0 - 0.65074
87 - 0 - 0.67133
88 - 0 - 0.68767
89 - 0 - 0.69464
90 - 0 - 0.71028
91 - 0 - 0.73144
92 - 0 - 0.73329
93 - 0 - 0.74518
94 - 0 - 0.78514
95 - 0 - 0.83371
96 - 0 - 0.8458
97 - 0 - 0.89546
98 - 0 - 0.90474
99 - 0 - 0.9265
100 - 0 - 0.93945
101 - 0 - 0.97643
102 - 0 - 0.99529
103 - 0 - 1.00611
104 - 0 - 1.03286
105 - 0 - 1.04148
106 - 0 - 1.0437
107 - 0 - 1.06598
108 - 0 - 1.08023
109 - 0 - 1.10474
110 - 0 - 1.12081
111 - 0 - 1.16204
112 - 0 - 1.18238
113 - 0 - 1.21904
114 - 0 - 1.22552
115 - 0 - 1.23065
116 - 0 - 1.24756
117 - 0 - 1.28235
118 - 0 - 1.28754
119 - 0 - 1.32785
120 - 0 - 1.344
121 - 0 - 1.4025
122 - 0 - 1.44312
123 - 0 - 1.46049
124 - 0 - 1.46886
125 - 0 - 1.47217
126 - 0 - 1.52362
127 - 0 - 1.54028
128 - 0 - 1.55562
129 - 0 - 1.57003
130 - 0 - 1.6412
131 - 0 - 1.67584
132 - 0 - 1.72075
133 - 0 - 1.74291
134 - 0 - 1.75563
135 - 0 - 1.77209
136 - 0 - 1.77791
137 - 0 - 1.79155
138 - 0 - 1.80793
139 - 0 - 1.86049
140 - 0 - 1.9604
141 - 0 - 1.97109
142 - 0 - 2.01755
143 - 0 - 2.05055
144 - 0 - 2.08416
145 - 0 - 2.12244
146 - 0 - 2.14444
147 - 0 - 2.1762
148 - 0 - 2.17901
149 - 0 - 2.20177
150 - 0 - 2.21463
151 - 0 - 2.22965
152 - 0 - 2.24088
153 - 0 - 2.24522
154 - 0 - 2.2812
155 - 0 - 2.28501
156 - 0 - 2.3149
157 - 0 - 2.35391
158 - 0 - 2.36849
159 - 0 - 2.38698
160 - 0 - 2.39376
161 - 0 - 2.41009
162 - 0 - 2.44119
163 - 0 - 2.46012
164 - 0 - 2.46632
165 - 0 - 2.48837
166 - 0 - 2.49747
167 - 0 - 2.61894
168 - 0 - 2.67135
169 - 0 - 2.6835
170 - 0 - 2.69323
171 - 0 - 2.70384
172 - 0 - 2.71837
173 - 0 - 2.72318
174 - 0 - 2.75606
175 - 0 - 2.76892
176 - 0 - 2.82046
177 - 0 - 2.8425
178 - 0 - 2.85572
179 - 0 - 2.94984
180 - 0 - 3.06123
181 - 0 - 3.16984
182 - 0 - 3.19895
183 - 0 - 3.23847
184 - 0 - 3.25296
185 - 0 - 3.25684
186 - 0 - 3.26471
187 - 0 - 3.28241
188 - 0 - 3.31382
189 - 0 - 3.35703
190 - 0 - 3.3751
191 - 0 - 3.38883
192 - 0 - 3.4102
193 - 0 - 3.42427
194 - 0 - 3.42784
195 - 0 - 3.46157
196 - 0 - 3.47373
197 - 0 - 3.49204
198 - 0 - 3.50265
199 - 0 - 3.52992
200 - 0 - 3.56098
201 - 0 - 3.56511
202 - 0 - 3.62141
203 - 0 - 3.88591
204 - 0 - 3.93306
205 - 0 - 4.19258
206 - 0 - 4.21066
207 - 0 - 4.2226
208 - 0 - 4.23485
209 - 0 - 4.23853
210 - 0 - 4.2501
211 - 0 - 4.48077
212 - 0 - 4.50199
213 - 0 - 5.04418
214 - 0 - 5.0669
215 - 0 - 5.37532
216 - 0 - 5.43347
217 - 0 - 5.75197
218 - 0 - 5.85447
219 - 0 - 6.88126
220 - 0 - 6.92196
221 - 0 - 6.97445
222 - 0 - 7.00034
223 - 0 - 7.0476
224 - 0 - 7.06406
225 - 0 - 7.1417
226 - 0 - 7.20176
227 - 0 - 7.30436
228 - 0 - 7.39383
229 - 0 - 23.89052
230 - 0 - 23.9282
231 - 0 - 24.00679
232 - 0 - 24.03319
233 - 0 - 49.92164
234 - 0 - 49.98275
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.02150  
2 O -0.78111  
3 H 0.48635  
4 C -0.58761  
5 H 0.19773  
6 H 0.19526  
7 H 0.19955  
8 H 0.14512  
9 H 0.14710  
10 O -0.76683  
11 C -0.02684  
12 C -0.60096  
13 H 0.20524  
14 H 0.20246  
15 H 0.21466  
16 H 0.16105  
17 H 0.15853  
18 H 0.47178  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999306461 - -10.077012173
2 C1 Val(2S) 1.008209750 - -0.229574000
3 C1 Ryd(3S) 0.004920883 - 0.858731894
4 C1 Ryd(4S) 0.000437071 - 0.910954219
5 C1 Ryd(5S) 0.000004823 - 23.035678951
6 C1 Val(2p) 0.962410328 - -0.070441060
7 C1 Ryd(4p) 0.001258627 - 0.782737176
8 C1 Ryd(3p) 0.000439352 - 0.434224962
9 C1 Ryd(5p) 0.000213949 - 2.679308170
10 C1 Val(2p) 1.107240200 - -0.070057982
11 C1 Ryd(4p) 0.001486102 - 0.755031500
12 C1 Ryd(3p) 0.000217420 - 0.410490117
13 C1 Ryd(5p) 0.000154738 - 2.795809262
14 C1 Val(2p) 0.924122295 - -0.062791305
15 C1 Ryd(4p) 0.002518874 - 0.693203166
16 C1 Ryd(3p) 0.000276503 - 0.398599117
17 C1 Ryd(5p) 0.000239005 - 2.786172525
18 C1 Ryd(3d) 0.001536469 - 1.792830529
19 C1 Ryd(4d) 0.000135010 - 2.848139920
20 C1 Ryd(3d) 0.001766185 - 1.960492695
21 C1 Ryd(4d) 0.000146439 - 3.063089856
22 C1 Ryd(3d) 0.001720527 - 1.913517618
23 C1 Ryd(4d) 0.000171568 - 3.018714963
24 C1 Ryd(3d) 0.001510828 - 1.816761688
25 C1 Ryd(4d) 0.000114125 - 2.859259463
26 C1 Ryd(3d) 0.000747970 - 1.726115893
27 C1 Ryd(4d) 0.000198938 - 2.852933916
28 O2 Cor(1S) 1.999775515 - -18.890171059
29 O2 Val(2S) 1.681317476 - -0.872476214
30 O2 Ryd(3S) 0.005095761 - 0.706728520
31 O2 Ryd(4S) 0.000098785 - 1.806254756
32 O2 Ryd(5S) 0.000000354 - 49.475397305
33 O2 Val(2p) 1.528678778 - -0.256560930
34 O2 Ryd(3p) 0.003656624 - 0.755899091
35 O2 Ryd(4p) 0.000076130 - 1.142285698
36 O2 Ryd(5p) 0.000023131 - 5.234452028
37 O2 Val(2p) 1.879774386 - -0.271552509
38 O2 Ryd(3p) 0.003646175 - 0.575134412
39 O2 Ryd(4p) 0.000237319 - 1.116332522
40 O2 Ryd(5p) 0.000006898 - 4.948065992
41 O2 Val(2p) 1.672465510 - -0.278263954
42 O2 Ryd(3p) 0.001033484 - 0.634062047
43 O2 Ryd(4p) 0.000344225 - 0.974699634
44 O2 Ryd(5p) 0.000057147 - 4.998392158
45 O2 Ryd(3d) 0.000502170 - 2.163600060
46 O2 Ryd(4d) 0.000033904 - 6.849154128
47 O2 Ryd(3d) 0.001332032 - 2.462595721
48 O2 Ryd(4d) 0.000049456 - 7.195265611
49 O2 Ryd(3d) 0.001117460 - 2.185462971
50 O2 Ryd(4d) 0.000022507 - 6.911549980
51 O2 Ryd(3d) 0.000542005 - 2.255930478
52 O2 Ryd(4d) 0.000019191 - 6.920193191
53 O2 Ryd(3d) 0.001184942 - 2.282821173
54 O2 Ryd(4d) 0.000019533 - 7.021224015
55 H3 Val(1S) 0.509163678 - 0.166442898
56 H3 Ryd(3S) 0.001274629 - 1.943971441
57 H3 Ryd(2S) 0.000112403 - 1.500892290
58 H3 Ryd(2p) 0.001029603 - 2.597771452
59 H3 Ryd(2p) 0.001265268 - 1.842735090
60 H3 Ryd(2p) 0.000804422 - 1.962702119
61 C4 Cor(1S) 1.999374027 - -10.006935039
62 C4 Val(2S) 1.096873950 - -0.243827839
63 C4 Ryd(3S) 0.001471965 - 0.723114386
64 C4 Ryd(4S) 0.000442762 - 0.752241672
65 C4 Ryd(5S) 0.000000525 - 23.378773041
66 C4 Val(2p) 1.100793535 - -0.078863101
67 C4 Ryd(4p) 0.001632258 - 0.562273323
68 C4 Ryd(3p) 0.000237389 - 0.355651933
69 C4 Ryd(5p) 0.000090450 - 3.066465573
70 C4 Val(2p) 1.195948691 - -0.077921623
71 C4 Ryd(4p) 0.001099077 - 0.548315609
72 C4 Ryd(3p) 0.000087453 - 0.331345162
73 C4 Ryd(5p) 0.000020838 - 3.079952716
74 C4 Val(2p) 1.182867484 - -0.074957300
75 C4 Ryd(4p) 0.001617847 - 0.569895193
76 C4 Ryd(3p) 0.000133026 - 0.337945017
77 C4 Ryd(5p) 0.000033035 - 3.088884240
78 C4 Ryd(3d) 0.000805727 - 1.866344282
79 C4 Ryd(4d) 0.000042295 - 2.788178960
80 C4 Ryd(3d) 0.001101675 - 1.962540117
81 C4 Ryd(4d) 0.000063370 - 2.867018056
82 C4 Ryd(3d) 0.001556129 - 1.964843180
83 C4 Ryd(4d) 0.000017067 - 2.914125045
84 C4 Ryd(3d) 0.000778740 - 1.882954596
85 C4 Ryd(4d) 0.000039211 - 2.795713966
86 C4 Ryd(3d) 0.000436491 - 1.709070504
87 C4 Ryd(4d) 0.000040803 - 2.655552197
88 H5 Val(1S) 0.800367418 - 0.047865026
89 H5 Ryd(2S) 0.001277197 - 0.767810888
90 H5 Ryd(3S) 0.000125716 - 2.019407422
91 H5 Ryd(2p) 0.000114037 - 2.069263880
92 H5 Ryd(2p) 0.000194181 - 2.444910784
93 H5 Ryd(2p) 0.000188094 - 2.340166468
94 H6 Val(1S) 0.803544790 - 0.038715108
95 H6 Ryd(2S) 0.000617666 - 0.677614660
96 H6 Ryd(3S) 0.000103739 - 2.101127571
97 H6 Ryd(2p) 0.000181245 - 2.340422740
98 H6 Ryd(2p) 0.000120791 - 2.054398462
99 H6 Ryd(2p) 0.000172028 - 2.434293284
100 H7 Val(1S) 0.798588805 - 0.049158255
101 H7 Ryd(2S) 0.001242262 - 0.770222731
102 H7 Ryd(3S) 0.000121268 - 2.010708426
103 H7 Ryd(2p) 0.000161534 - 2.242589562
104 H7 Ryd(2p) 0.000185188 - 2.459444788
105 H7 Ryd(2p) 0.000148734 - 2.153347929
106 H8 Val(1S) 0.852523137 - 0.019381586
107 H8 Ryd(2S) 0.001675477 - 0.674549545
108 H8 Ryd(3S) 0.000116154 - 2.242297347
109 H8 Ryd(2p) 0.000166249 - 2.242921267
110 H8 Ryd(2p) 0.000244569 - 2.496112542
111 H8 Ryd(2p) 0.000153170 - 2.276583613
112 H9 Val(1S) 0.850742960 - 0.021504054
113 H9 Ryd(2S) 0.001453087 - 0.602630268
114 H9 Ryd(3S) 0.000138003 - 2.246920069
115 H9 Ryd(2p) 0.000130911 - 2.088414772
116 H9 Ryd(2p) 0.000222100 - 2.452395251
117 H9 Ryd(2p) 0.000212348 - 2.474709925
118 O10 Cor(1S) 1.999777779 - -18.948995173
119 O10 Val(2S) 1.690644281 - -0.926639933
120 O10 Ryd(3S) 0.002482665 - 0.793711890
121 O10 Ryd(4S) 0.000307575 - 1.548917886
122 O10 Ryd(5S) 0.000000135 - 49.477141100
123 O10 Val(2p) 1.747824438 - -0.325957617
124 O10 Ryd(3p) 0.001506163 - 0.692248284
125 O10 Ryd(4p) 0.000368294 - 0.985029308
126 O10 Ryd(5p) 0.000026257 - 5.025020186
127 O10 Val(2p) 1.434679288 - -0.301436298
128 O10 Ryd(3p) 0.003726938 - 0.690005105
129 O10 Ryd(4p) 0.000326233 - 0.946556950
130 O10 Ryd(5p) 0.000023676 - 5.285700571
131 O10 Val(2p) 1.878331571 - -0.324924230
132 O10 Ryd(3p) 0.002106924 - 0.537501303
133 O10 Ryd(4p) 0.000314617 - 0.891922794
134 O10 Ryd(5p) 0.000017760 - 4.941785099
135 O10 Ryd(3d) 0.000764559 - 2.383650106
136 O10 Ryd(4d) 0.000044570 - 7.042316361
137 O10 Ryd(3d) 0.001056904 - 2.189311633
138 O10 Ryd(4d) 0.000011846 - 6.872521065
139 O10 Ryd(3d) 0.000541655 - 2.193601445
140 O10 Ryd(4d) 0.000031610 - 6.860344630
141 O10 Ryd(3d) 0.000779504 - 2.298159168
142 O10 Ryd(4d) 0.000022481 - 6.966441096
143 O10 Ryd(3d) 0.001084032 - 2.162363875
144 O10 Ryd(4d) 0.000025194 - 6.801843794
145 C11 Cor(1S) 1.999286153 - -10.107417735
146 C11 Val(2S) 1.018800532 - -0.264212317
147 C11 Ryd(3S) 0.004668530 - 0.850425656
148 C11 Ryd(4S) 0.000355212 - 0.868882248
149 C11 Ryd(5S) 0.000004249 - 23.007832684
150 C11 Val(2p) 1.005110979 - -0.098992087
151 C11 Ryd(4p) 0.002130611 - 0.632426558
152 C11 Ryd(3p) 0.000313981 - 0.352149882
153 C11 Ryd(5p) 0.000179439 - 2.821335701
154 C11 Val(2p) 0.888226824 - -0.099966331
155 C11 Ryd(4p) 0.001559653 - 0.653603942
156 C11 Ryd(3p) 0.000729051 - 0.370559883
157 C11 Ryd(5p) 0.000213669 - 2.762559019
158 C11 Val(2p) 1.095401096 - -0.099770794
159 C11 Ryd(4p) 0.001688650 - 0.661839233
160 C11 Ryd(3p) 0.000102586 - 0.332528392
161 C11 Ryd(5p) 0.000175530 - 2.855556541
162 C11 Ryd(3d) 0.001856504 - 1.848236421
163 C11 Ryd(4d) 0.000197468 - 2.985232340
164 C11 Ryd(3d) 0.000810188 - 1.733826856
165 C11 Ryd(4d) 0.000150210 - 2.929516228
166 C11 Ryd(3d) 0.001245943 - 1.658573295
167 C11 Ryd(4d) 0.000115456 - 2.795178637
168 C11 Ryd(3d) 0.001474626 - 1.800767316
169 C11 Ryd(4d) 0.000176609 - 2.912648405
170 C11 Ryd(3d) 0.001785561 - 1.861546418
171 C11 Ryd(4d) 0.000084684 - 2.987460972
172 C12 Cor(1S) 1.999363529 - -10.026342566
173 C12 Val(2S) 1.098053858 - -0.264201938
174 C12 Ryd(3S) 0.001628707 - 0.746755917
175 C12 Ryd(4S) 0.000328436 - 0.758415966
176 C12 Ryd(5S) 0.000000754 - 23.310180812
177 C12 Val(2p) 1.196182747 - -0.097998102
178 C12 Ryd(4p) 0.001515985 - 0.517968540
179 C12 Ryd(3p) 0.000337550 - 0.328443627
180 C12 Ryd(5p) 0.000037266 - 3.152400812
181 C12 Val(2p) 1.088513969 - -0.099773224
182 C12 Ryd(4p) 0.002253709 - 0.542857436
183 C12 Ryd(3p) 0.000257219 - 0.276749604
184 C12 Ryd(5p) 0.000100652 - 3.136531105
185 C12 Val(2p) 1.205700436 - -0.097727829
186 C12 Ryd(4p) 0.001160388 - 0.515781008
187 C12 Ryd(3p) 0.000233731 - 0.272652960
188 C12 Ryd(5p) 0.000023918 - 3.163298288
189 C12 Ryd(3d) 0.000969482 - 1.827522590
190 C12 Ryd(4d) 0.000079648 - 2.899673200
191 C12 Ryd(3d) 0.000999947 - 1.675721293
192 C12 Ryd(4d) 0.000037264 - 2.804169545
193 C12 Ryd(3d) 0.000411222 - 1.662842055
194 C12 Ryd(4d) 0.000054110 - 2.767871313
195 C12 Ryd(3d) 0.001055717 - 1.814899037
196 C12 Ryd(4d) 0.000076913 - 2.919838086
197 C12 Ryd(3d) 0.001551672 - 1.876190917
198 C12 Ryd(4d) 0.000026729 - 2.986069533
199 H13 Val(1S) 0.793711850 - 0.023933502
200 H13 Ryd(2S) 0.000476359 - 0.723636812
201 H13 Ryd(3S) 0.000095284 - 2.038424758
202 H13 Ryd(2p) 0.000139164 - 2.255240436
203 H13 Ryd(2p) 0.000214094 - 2.477701196
204 H13 Ryd(2p) 0.000121632 - 2.063134804
205 H14 Val(1S) 0.795803479 - 0.030066612
206 H14 Ryd(2S) 0.001127225 - 0.770094754
207 H14 Ryd(3S) 0.000111471 - 2.031094084
208 H14 Ryd(2p) 0.000109652 - 1.958686044
209 H14 Ryd(2p) 0.000124673 - 2.074467823
210 H14 Ryd(2p) 0.000262044 - 2.793250629
211 H15 Val(1S) 0.782912076 - 0.042244604
212 H15 Ryd(2S) 0.001760610 - 0.909369318
213 H15 Ryd(3S) 0.000181963 - 1.912655220
214 H15 Ryd(2p) 0.000224299 - 2.688355585
215 H15 Ryd(2p) 0.000133772 - 2.062260541
216 H15 Ryd(2p) 0.000122501 - 2.095174388
217 H16 Val(1S) 0.836987732 - 0.000471197
218 H16 Ryd(2S) 0.001325978 - 0.595779015
219 H16 Ryd(3S) 0.000100914 - 2.208802903
220 H16 Ryd(2p) 0.000098235 - 2.034110554
221 H16 Ryd(2p) 0.000097384 - 2.069103789
222 H16 Ryd(2p) 0.000336346 - 2.827561657
223 H17 Val(1S) 0.839554261 - -0.002345682
224 H17 Ryd(2S) 0.001278990 - 0.596559001
225 H17 Ryd(3S) 0.000107903 - 2.177432971
226 H17 Ryd(2p) 0.000308550 - 2.765813783
227 H17 Ryd(2p) 0.000095735 - 2.062976065
228 H17 Ryd(2p) 0.000126087 - 2.108729415
229 H18 Val(1S) 0.524305277 - 0.103015918
230 H18 Ryd(2S) 0.000576459 - 1.014188764
231 H18 Ryd(3S) 0.000304317 - 1.693584593
232 H18 Ryd(2p) 0.000954303 - 1.894518077
233 H18 Ryd(2p) 0.000707591 - 2.568635062
234 H18 Ryd(2p) 0.001371275 - 1.742776142

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(22.32%)p3.47(77.47%)d0.01(0.21%) 0.679201316 - -0.061920027
2 BD(1)O2(C1) 2s(29.33%)p2.41(70.61%)d0.00(0.06%) 1.333023512 - -0.414783330
3 BD(1)C1(C4) 1s(30.38%)p2.29(69.54%)d0.00(0.08%) 1.002672534 - -0.102674006
4 BD(1)C4(C1) 4s(29.06%)p2.44(70.83%)d0.00(0.11%) 1.000534903 - -0.099999829
5 BD(1)C1(H8) 1s(23.83%)p3.19(76.07%)d0.00(0.11%) 1.163791951 - -0.122166932
6 BD(1)H8(C1) 8s(99.97%)p0.00(0.03%) 0.852796490 - 0.022571084
7 BD(1)C1(H9) 1s(23.87%)p3.19(76.03%)d0.00(0.11%) 1.166337316 - -0.121760068
8 BD(1)H9(C1) 9s(99.97%)p0.00(0.03%) 0.851026718 - 0.024601313
9 BD(1)O2(H3) 2s(23.46%)p3.26(76.44%)d0.00(0.09%) 1.504217835 - -0.405649141
10 BD(1)H3(O2) 3s(99.82%)p0.00(0.18%) 0.509897038 - 0.177983262
11 BD(1)C4(H5) 4s(23.81%)p3.20(76.09%)d0.00(0.09%) 1.197551942 - -0.120892345
12 BD(1)H5(C4) 5s(99.97%)p0.00(0.03%) 0.800584681 - 0.049952034
13 BD(1)C4(H6) 4s(23.37%)p3.28(76.54%)d0.00(0.10%) 1.185675383 - -0.118651666
14 BD(1)H6(C4) 6s(99.97%)p0.00(0.03%) 0.803769685 - 0.039981938
15 BD(1)C4(H7) 4s(23.83%)p3.19(76.08%)d0.00(0.09%) 1.199269209 - -0.121024465
16 BD(1)H7(C4) 7s(99.97%)p0.00(0.03%) 0.798806910 - 0.051247926
17 BD(1)O10(C11) 10s(29.38%)p2.40(70.56%)d0.00(0.06%) 1.359116481 - -0.465945728
18 BD(1)C11(O10) 11s(21.13%)p3.72(78.64%)d0.01(0.23%) 0.656034256 - -0.098873585
19 BD(1)O10(H18) 10s(20.91%)p3.78(79.01%)d0.00(0.08%) 1.470097545 - -0.436328455
20 BD(1)H18(O10) 18s(99.88%)p0.00(0.12%) 0.524936323 - 0.110499812
21 BD(1)C11(C12) 11s(30.90%)p2.23(69.01%)d0.00(0.08%) 1.012320271 - -0.132442391
22 BD(1)C12(C11) 12s(28.52%)p2.50(71.37%)d0.00(0.11%) 0.988571979 - -0.120046616
23 BD(1)C11(H16) 11s(24.23%)p3.12(75.66%)d0.00(0.11%) 1.176009783 - -0.153371976
24 BD(1)H16(C11) 16s(99.97%)p0.00(0.03%) 0.837258341 - 0.003293928
25 BD(1)C11(H17) 11s(24.13%)p3.14(75.76%)d0.00(0.11%) 1.173274305 - -0.153262041
26 BD(1)H17(C11) 17s(99.97%)p0.00(0.03%) 0.839832432 - 0.000466545
27 BD(1)C12(H13) 12s(23.34%)p3.28(76.56%)d0.00(0.10%) 1.192232464 - -0.139451817
28 BD(1)H13(C12) 13s(99.97%)p0.00(0.03%) 0.793933836 - 0.025150326
29 BD(1)C12(H14) 12s(23.87%)p3.19(76.04%)d0.00(0.09%) 1.200764549 - -0.141879286
30 BD(1)H14(C12) 14s(99.97%)p0.00(0.03%) 0.796017023 - 0.032066098
31 BD(1)C12(H15) 12s(24.36%)p3.10(75.54%)d0.00(0.10%) 1.213973320 - -0.142625036
32 BD(1)H15(C12) 15s(99.98%)p0.00(0.02%) 0.783096138 - 0.044564575
33 CR(1)C1 s(100.00%) 1.999305832 - -10.076940282
34 CR(1)O2 s(100.00%)p0.00(0.00%) 1.999774966 - -18.890448960
35 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999371986 - -10.006783361
36 CR(1)O10 s(100.00%)p0.00(0.00%) 1.999777090 - -18.949001270
37 CR(1)C11 s(100.00%) 1.999284573 - -10.107325391
38 CR(1)C12 s(100.00%)p0.00(0.00%) 1.999361347 - -10.026180185
39 LP(1)O2 s(47.32%)p1.11(52.64%)d0.00(0.04%) 1.982384076 - -0.574987756
40 LP(2)O2 s(0.03%)p99.99(99.90%)d2.38(0.07%) 1.954455628 - -0.275559112
41 LP(1)O10 s(41.34%)p1.42(58.62%)d0.00(0.04%) 1.979805753 - -0.587697684
42 LP(2)O10 s(8.43%)p10.86(91.53%)d0.01(0.05%) 1.951860596 - -0.382196505
43 RY*(1)C1 s(42.77%)p0.68(29.19%)d0.66(28.04%) 0.003087060 - 1.292491900
44 RY*(2)C1 s(1.09%)p28.74(31.26%)d62.19(67.65%) 0.001909267 - 1.212396931
45 RY*(3)C1 s(8.13%)p6.18(50.21%)d5.13(41.67%) 0.001728391 - 1.107786926
46 RY*(4)C1 s(0.14%)p99.99(81.32%)d99.99(18.55%) 0.001221285 - 0.986188107
47 RY*(5)C1 s(3.72%)p12.55(46.68%)d13.33(49.60%) 0.001123414 - 1.226125202
48 RY*(6)C1 s(16.09%)p2.84(45.75%)d2.37(38.16%) 0.000509094 - 2.526415056
49 RY*(7)C1 s(29.05%)p2.02(58.79%)d0.42(12.16%) 0.000255931 - 0.694286911
50 RY*(8)C1 s(11.90%)p6.46(76.88%)d0.94(11.22%) 0.000133433 - 0.642552997
51 RY*(9)C1 s(2.50%)p32.66(81.79%)d6.27(15.70%) 0.000130842 - 0.751715106
52 RY*(10)C1 s(30.53%)p0.79(24.10%)d1.49(45.37%) 0.000047081 - 1.510673590
53 RY*(11)C1 s(1.53%)p40.36(61.62%)d24.14(36.86%) 0.000028421 - 1.311011597
54 RY*(12)C1 s(2.08%)p37.61(78.26%)d9.45(19.66%) 0.000003395 - 2.138105757
55 RY*(13)C1 s(99.42%)p0.00(0.43%)d0.00(0.14%) 0.000000029 - 22.872782028
56 RY*(14)C1 s(7.95%)p2.79(22.20%)d8.79(69.85%) 0.000000447 - 2.726556123
57 RY*(15)C1 s(1.15%)p68.90(79.29%)d17.00(19.56%) 0.000000510 - 2.971542680
58 RY*(16)C1 s(1.34%)p8.47(11.35%)d65.19(87.31%) 0.000001551 - 2.790801491
59 RY*(17)C1 s(2.24%)p11.71(26.27%)d31.88(71.49%) 0.000000601 - 1.717721998
60 RY*(18)C1 s(3.40%)p2.09(7.12%)d26.30(89.48%) 0.000000421 - 2.580630287
61 RY*(19)C1 s(19.12%)p2.90(55.50%)d1.33(25.38%) 0.000005122 - 1.367248129
62 RY*(20)C1 s(1.18%)p5.76(6.78%)d78.22(92.04%) 0.000001209 - 3.064929294
63 RY*(21)C1 s(13.45%)p1.67(22.40%)d4.77(64.16%) 0.000006630 - 1.624363073
64 RY*(22)C1 s(0.83%)p4.46(3.71%)d99.99(95.46%) 0.000001357 - 3.252057214
65 RY*(1)O2 s(45.89%)p1.05(48.30%)d0.13(5.81%) 0.003302537 - 0.763665382
66 RY*(2)O2 s(0.85%)p99.99(93.11%)d7.09(6.04%) 0.002299244 - 0.703255072
67 RY*(3)O2 s(43.35%)p1.15(50.04%)d0.15(6.61%) 0.001176629 - 0.754751469
68 RY*(4)O2 s(6.34%)p13.79(87.44%)d0.98(6.22%) 0.000212400 - 0.906818870
69 RY*(5)O2 s(7.64%)p8.70(66.49%)d3.38(25.87%) 0.000087632 - 1.549544982
70 RY*(6)O2 s(16.80%)p3.34(56.15%)d1.61(27.04%) 0.000058833 - 1.628780020
71 RY*(7)O2 s(34.36%)p1.25(43.10%)d0.66(22.54%) 0.000041698 - 1.874754361
72 RY*(8)O2 s(0.56%)p24.27(13.67%)d99.99(85.76%) 0.000038110 - 1.992323898
73 RY*(9)O2 s(0.56%)p99.99(94.11%)d9.57(5.33%) 0.000014448 - 1.417989271
74 RY*(10)O2 s(99.71%)p0.00(0.16%)d0.00(0.13%) 0.000000040 - 49.454265402
75 RY*(11)O2 s(3.98%)p23.38(92.97%)d0.77(3.06%) 0.000001080 - 4.770563632
76 RY*(12)O2 s(0.33%)p99.99(91.40%)d25.12(8.27%) 0.000000620 - 4.649487725
77 RY*(13)O2 s(0.40%)p99.99(98.52%)d2.72(1.08%) 0.000000149 - 4.969562346
78 RY*(14)O2 s(0.17%)p5.17(0.88%)d99.99(98.95%) 0.000000291 - 6.712838199
79 RY*(15)O2 s(22.57%)p0.86(19.38%)d2.57(58.06%) 0.000005298 - 2.061376393
80 RY*(16)O2 s(0.20%)p6.90(1.37%)d99.99(98.43%) 0.000000203 - 7.114350477
81 RY*(17)O2 s(10.62%)p0.99(10.54%)d7.43(78.84%) 0.000003584 - 2.118770931
82 RY*(18)O2 s(0.28%)p1.62(0.45%)d99.99(99.27%) 0.000000146 - 6.911960541
83 RY*(19)O2 s(4.52%)p4.17(18.86%)d16.93(76.61%) 0.000006817 - 2.222255963
84 RY*(20)O2 s(0.63%)p0.70(0.44%)d99.99(98.93%) 0.000001039 - 6.930054163
85 RY*(21)O2 s(0.02%)p99.99(12.09%)d99.99(87.88%) 0.000002145 - 2.137003795
86 RY*(22)O2 s(0.07%)p12.70(0.92%)d99.99(99.00%) 0.000001934 - 6.963532229
87 RY*(1)H3 s(66.83%)p0.50(33.17%) 0.001694619 - 1.924299705
88 RY*(2)H3 s(4.95%)p19.20(95.05%) 0.001320019 - 1.785465332
89 RY*(3)H3 s(23.89%)p3.19(76.11%) 0.000535385 - 1.898920615
90 RY*(4)H3 s(21.81%)p3.58(78.19%) 0.000143069 - 2.827549372
91 RY*(5)H3 s(82.70%)p0.21(17.30%) 0.000059873 - 1.400297005
92 RY*(1)C4 s(14.61%)p5.67(82.90%)d0.17(2.49%) 0.003071026 - 0.794729384
93 RY*(2)C4 s(1.88%)p44.11(82.99%)d8.04(15.13%) 0.000827585 - 0.691896832
94 RY*(3)C4 s(70.33%)p0.38(27.05%)d0.04(2.61%) 0.000567924 - 1.108698785
95 RY*(4)C4 s(21.81%)p2.90(63.34%)d0.68(14.85%) 0.000340679 - 1.085914482
96 RY*(5)C4 s(1.46%)p27.87(40.82%)d39.40(57.72%) 0.000152261 - 1.157733984
97 RY*(6)C4 s(0.07%)p99.99(22.54%)d99.99(77.40%) 0.000161557 - 1.802038414
98 RY*(7)C4 s(1.30%)p53.75(69.79%)d22.26(28.91%) 0.000031550 - 1.124724290
99 RY*(8)C4 s(1.65%)p50.55(83.46%)d9.02(14.89%) 0.000008732 - 0.579953295
100 RY*(9)C4 s(0.45%)p99.99(98.36%)d2.65(1.19%) 0.000000504 - 2.965181183
101 RY*(10)C4 s(99.48%)p0.00(0.39%)d0.00(0.12%) 0.000000127 - 23.256279255
102 RY*(11)C4 s(0.43%)p99.99(68.02%)d73.49(31.55%) 0.000003023 - 0.912518233
103 RY*(12)C4 s(7.65%)p12.05(92.15%)d0.03(0.21%) 0.000001987 - 2.637109064
104 RY*(13)C4 s(0.07%)p99.99(16.07%)d99.99(83.86%) 0.000006097 - 1.672213920
105 RY*(14)C4 s(0.19%)p19.47(3.61%)d99.99(96.20%) 0.000002643 - 2.471719975
106 RY*(15)C4 s(7.08%)p12.51(88.50%)d0.63(4.43%) 0.000001420 - 2.621537343
107 RY*(16)C4 s(0.88%)p9.86(8.64%)d99.99(90.48%) 0.000001531 - 2.824821826
108 RY*(17)C4 s(67.93%)p0.36(24.17%)d0.12(7.90%) 0.000002992 - 0.705493814
109 RY*(18)C4 s(0.06%)p32.83(1.90%)d99.99(98.04%) 0.000001629 - 2.932299008
110 RY*(19)C4 s(0.13%)p57.94(7.66%)d99.99(92.20%) 0.000005346 - 1.805021294
111 RY*(20)C4 s(0.04%)p47.32(1.93%)d99.99(98.03%) 0.000001502 - 2.753509068
112 RY*(21)C4 s(2.15%)p6.05(13.02%)d39.45(84.83%) 0.000008751 - 1.412022651
113 RY*(22)C4 s(0.28%)p11.28(3.14%)d99.99(96.59%) 0.000003530 - 2.870629432
114 RY*(1)H5 s(99.21%)p0.01(0.79%) 0.001289490 - 0.791935753
115 RY*(2)H5 s(60.02%)p0.67(39.98%) 0.000159986 - 1.995641447
116 RY*(3)H5 s(0.25%)p99.99(99.75%) 0.000106156 - 1.980937438
117 RY*(4)H5 s(34.54%)p1.90(65.46%) 0.000078920 - 2.239591401
118 RY*(5)H5 s(6.00%)p15.67(94.00%) 0.000047410 - 2.631366395
119 RY*(1)H6 s(94.95%)p0.05(5.05%) 0.000648993 - 0.819070066
120 RY*(2)H6 s(49.99%)p1.00(50.01%) 0.000145258 - 2.033251988
121 RY*(3)H6 s(0.00%)p1.00(100.00%) 0.000100519 - 1.949096114
122 RY*(4)H6 s(49.68%)p1.01(50.32%) 0.000064391 - 2.106508999
123 RY*(5)H6 s(5.41%)p17.48(94.59%) 0.000011413 - 2.698662719
124 RY*(1)H7 s(99.16%)p0.01(0.84%) 0.001254795 - 0.795105786
125 RY*(2)H7 s(59.51%)p0.68(40.49%) 0.000155677 - 2.007746684
126 RY*(3)H7 s(0.70%)p99.99(99.30%) 0.000105551 - 1.993173551
127 RY*(4)H7 s(30.16%)p2.32(69.84%) 0.000078860 - 2.288995903
128 RY*(5)H7 s(10.50%)p8.53(89.50%) 0.000045998 - 2.549201842
129 RY*(1)H8 s(98.64%)p0.01(1.36%) 0.001716966 - 0.688964696
130 RY*(2)H8 s(44.47%)p1.25(55.53%) 0.000184771 - 2.074225541
131 RY*(3)H8 s(14.59%)p5.85(85.41%) 0.000093808 - 2.394193873
132 RY*(4)H8 s(33.89%)p1.95(66.11%) 0.000056572 - 2.529998491
133 RY*(5)H8 s(8.45%)p10.84(91.55%) 0.000030149 - 2.241892217
134 RY*(1)H9 s(98.60%)p0.01(1.40%) 0.001488759 - 0.625612429
135 RY*(2)H9 s(52.21%)p0.92(47.79%) 0.000203568 - 2.069499976
136 RY*(3)H9 s(23.21%)p3.31(76.79%) 0.000094177 - 2.279271346
137 RY*(4)H9 s(14.74%)p5.79(85.26%) 0.000056206 - 2.480497743
138 RY*(5)H9 s(11.28%)p7.87(88.72%) 0.000029980 - 2.407091532
139 RY*(1)O10 s(20.70%)p3.52(72.86%)d0.31(6.44%) 0.002758858 - 0.836902341
140 RY*(2)O10 s(2.70%)p31.64(85.35%)d4.43(11.95%) 0.001402748 - 1.011252660
141 RY*(3)O10 s(47.94%)p1.02(49.03%)d0.06(3.04%) 0.001271260 - 0.489487337
142 RY*(4)O10 s(25.02%)p2.81(70.20%)d0.19(4.78%) 0.000346975 - 0.694735939
143 RY*(5)O10 s(48.67%)p0.14(6.70%)d0.92(44.63%) 0.000129088 - 1.723295968
144 RY*(6)O10 s(0.69%)p99.99(71.50%)d40.15(27.80%) 0.000111940 - 1.429436106
145 RY*(7)O10 s(4.20%)p16.65(69.90%)d6.17(25.90%) 0.000064549 - 1.407714802
146 RY*(8)O10 s(26.88%)p0.74(19.94%)d1.98(53.18%) 0.000036052 - 1.824192630
147 RY*(9)O10 s(0.30%)p99.99(33.99%)d99.99(65.71%) 0.000018923 - 2.137588025
148 RY*(10)O10 s(0.28%)p99.99(93.96%)d20.42(5.76%) 0.000001406 - 4.867274669
149 RY*(11)O10 s(99.88%)p0.00(0.02%)d0.00(0.10%) 0.000000016 - 49.465548080
150 RY*(12)O10 s(0.19%)p99.99(97.32%)d12.77(2.48%) 0.000000895 - 4.907563358
151 RY*(13)O10 s(0.38%)p99.99(94.59%)d13.29(5.03%) 0.000009798 - 1.101224583
152 RY*(14)O10 s(0.02%)p18.85(0.43%)d99.99(99.55%) 0.000000247 - 7.010706875
153 RY*(15)O10 s(1.51%)p2.55(3.85%)d62.70(94.64%) 0.000001254 - 2.089077277
154 RY*(16)O10 s(0.10%)p12.15(1.20%)d99.99(98.71%) 0.000000353 - 6.753255217
155 RY*(17)O10 s(0.60%)p26.26(15.78%)d99.99(83.62%) 0.000006583 - 1.927141788
156 RY*(18)O10 s(0.08%)p16.35(1.29%)d99.99(98.63%) 0.000000511 - 6.842850400
157 RY*(19)O10 s(0.85%)p99.99(96.82%)d2.76(2.34%) 0.000001044 - 5.242397005
158 RY*(20)O10 s(0.20%)p9.43(1.92%)d99.99(97.87%) 0.000001668 - 6.907184193
159 RY*(21)O10 s(18.40%)p0.70(12.86%)d3.74(68.74%) 0.000004875 - 2.103379242
160 RY*(22)O10 s(0.36%)p2.10(0.76%)d99.99(98.87%) 0.000000435 - 6.807101544
161 RY*(1)C11 s(37.21%)p1.22(45.48%)d0.47(17.31%) 0.002953619 - 1.097251061
162 RY*(2)C11 s(0.74%)p69.50(51.25%)d65.11(48.01%) 0.002060279 - 0.750564385
163 RY*(3)C11 s(4.07%)p13.47(54.89%)d10.08(41.04%) 0.001657061 - 1.237274234
164 RY*(4)C11 s(4.04%)p11.30(45.58%)d12.49(50.38%) 0.001211910 - 1.098688393
165 RY*(5)C11 s(9.43%)p3.83(36.12%)d5.77(54.44%) 0.000959324 - 1.424526457
166 RY*(6)C11 s(27.06%)p2.21(59.72%)d0.49(13.23%) 0.000551912 - 2.191075289
167 RY*(7)C11 s(4.18%)p8.65(36.15%)d14.27(59.67%) 0.000174284 - 1.549956512
168 RY*(8)C11 s(33.90%)p1.84(62.26%)d0.11(3.84%) 0.000168997 - 1.047895443
169 RY*(9)C11 s(4.57%)p7.84(35.88%)d13.02(59.54%) 0.000078968 - 1.018158704
170 RY*(10)C11 s(8.42%)p7.01(59.04%)d3.86(32.54%) 0.000075704 - 0.986652166
171 RY*(11)C11 s(1.88%)p47.92(90.16%)d4.23(7.96%) 0.000004302 - 0.588161464
172 RY*(12)C11 s(0.08%)p99.99(89.10%)d99.99(10.82%) 0.000001196 - 3.068662684
173 RY*(13)C11 s(21.24%)p1.47(31.33%)d2.23(47.43%) 0.000002443 - 1.158012983
174 RY*(14)C11 s(4.39%)p1.72(7.54%)d20.07(88.07%) 0.000004434 - 2.903727062
175 RY*(15)C11 s(17.62%)p2.73(48.05%)d1.95(34.33%) 0.000006572 - 1.054212522
176 RY*(16)C11 s(0.22%)p25.44(5.63%)d99.99(94.15%) 0.000000560 - 3.282209393
177 RY*(17)C11 s(11.85%)p4.94(58.55%)d2.50(29.60%) 0.000003443 - 1.993008900
178 RY*(18)C11 s(6.16%)p3.54(21.84%)d11.69(72.00%) 0.000001617 - 2.682174644
179 RY*(19)C11 s(99.28%)p0.01(0.54%)d0.00(0.18%) 0.000000026 - 22.884627350
180 RY*(20)C11 s(1.18%)p8.34(9.87%)d75.15(88.95%) 0.000000822 - 2.859028838
181 RY*(21)C11 s(1.63%)p27.71(45.04%)d32.82(53.34%) 0.000002222 - 1.943248027
182 RY*(22)C11 s(0.46%)p14.92(6.89%)d99.99(92.65%) 0.000001114 - 2.838486233
183 RY*(1)C12 s(17.31%)p4.65(80.50%)d0.13(2.19%) 0.003303851 - 0.782965260
184 RY*(2)C12 s(0.01%)p99.99(84.63%)d99.99(15.35%) 0.000845443 - 0.750759088
185 RY*(3)C12 s(4.32%)p19.86(85.72%)d2.31(9.97%) 0.000666998 - 0.770446508
186 RY*(4)C12 s(65.30%)p0.37(24.23%)d0.16(10.47%) 0.000418899 - 0.997324647
187 RY*(5)C12 s(3.25%)p20.99(68.24%)d8.77(28.51%) 0.000320770 - 0.856679858
188 RY*(6)C12 s(23.48%)p2.21(51.98%)d1.05(24.54%) 0.000205569 - 1.233116582
189 RY*(7)C12 s(2.59%)p14.58(37.72%)d23.07(59.69%) 0.000146656 - 0.965907825
190 RY*(8)C12 s(1.58%)p3.23(5.11%)d59.05(93.31%) 0.000060997 - 1.328461474
191 RY*(9)C12 s(21.15%)p1.37(28.87%)d2.36(49.98%) 0.000041052 - 1.680506151
192 RY*(10)C12 s(6.00%)p11.53(69.16%)d4.14(24.84%) 0.000001676 - 2.732655596
193 RY*(11)C12 s(99.84%)p0.00(0.11%)d0.00(0.05%) 0.000000117 - 23.273549504
194 RY*(12)C12 s(2.49%)p37.14(92.39%)d2.06(5.13%) 0.000000286 - 3.009339155
195 RY*(13)C12 s(5.68%)p4.98(28.29%)d11.63(66.03%) 0.000008849 - 1.650951731
196 RY*(14)C12 s(5.88%)p1.50(8.84%)d14.51(85.29%) 0.000003294 - 2.754973769
197 RY*(15)C12 s(5.81%)p2.84(16.52%)d13.38(77.68%) 0.000003007 - 1.459493607
198 RY*(16)C12 s(4.38%)p1.55(6.76%)d20.31(88.86%) 0.000006816 - 2.797422042
199 RY*(17)C12 s(7.20%)p2.27(16.31%)d10.63(76.49%) 0.000001410 - 2.483279896
200 RY*(18)C12 s(6.32%)p14.28(90.24%)d0.54(3.44%) 0.000006601 - 0.419996496
201 RY*(19)C12 s(9.28%)p9.01(83.61%)d0.77(7.11%) 0.000001460 - 2.149586998
202 RY*(20)C12 s(0.92%)p8.77(8.06%)d99.06(91.02%) 0.000002808 - 3.073442416
203 RY*(21)C12 s(6.79%)p1.69(11.47%)d12.04(81.74%) 0.000002524 - 1.928321997
204 RY*(22)C12 s(0.37%)p4.61(1.71%)d99.99(97.92%) 0.000002815 - 2.841792326
205 RY*(1)H13 s(92.72%)p0.08(7.28%) 0.000511341 - 0.902954916
206 RY*(2)H13 s(43.62%)p1.29(56.38%) 0.000136585 - 1.990555055
207 RY*(3)H13 s(0.42%)p99.99(99.58%) 0.000099397 - 1.940859848
208 RY*(4)H13 s(57.14%)p0.75(42.86%) 0.000064428 - 2.071198713
209 RY*(5)H13 s(6.13%)p15.32(93.87%) 0.000012797 - 2.651352648
210 RY*(1)H14 s(98.54%)p0.01(1.46%) 0.001144911 - 0.807317034
211 RY*(2)H14 s(56.25%)p0.78(43.75%) 0.000146048 - 2.077032500
212 RY*(3)H14 s(0.23%)p99.99(99.77%) 0.000110445 - 1.973309263
213 RY*(4)H14 s(30.87%)p2.24(69.13%) 0.000078826 - 2.266277043
214 RY*(5)H14 s(14.14%)p6.07(85.86%) 0.000041289 - 2.501658008
215 RY*(1)H15 s(99.67%)p0.00(0.33%) 0.001770844 - 0.921522972
216 RY*(2)H15 s(78.72%)p0.27(21.28%) 0.000204604 - 2.011411282
217 RY*(3)H15 s(11.82%)p7.46(88.18%) 0.000117538 - 2.046436695
218 RY*(4)H15 s(4.99%)p19.03(95.01%) 0.000100030 - 2.001918469
219 RY*(5)H15 s(4.83%)p19.72(95.17%) 0.000046067 - 2.684205662
220 RY*(1)H16 s(97.76%)p0.02(2.24%) 0.001365468 - 0.635387942
221 RY*(2)H16 s(42.03%)p1.38(57.97%) 0.000148902 - 1.996851598
222 RY*(3)H16 s(31.18%)p2.21(68.82%) 0.000085872 - 2.291166898
223 RY*(4)H16 s(19.06%)p4.25(80.94%) 0.000056629 - 2.553537749
224 RY*(5)H16 s(10.00%)p9.00(90.00%) 0.000031377 - 2.255590999
225 RY*(1)H17 s(98.07%)p0.02(1.93%) 0.001312509 - 0.636690479
226 RY*(2)H17 s(46.52%)p1.15(53.48%) 0.000158282 - 1.992843522
227 RY*(3)H17 s(27.74%)p2.61(72.26%) 0.000069064 - 2.323483495
228 RY*(4)H17 s(15.33%)p5.52(84.67%) 0.000075051 - 2.451372539
229 RY*(5)H17 s(12.37%)p7.08(87.63%) 0.000024188 - 2.304308974
230 RY*(1)H18 s(0.25%)p99.99(99.75%) 0.001531830 - 1.706859184
231 RY*(2)H18 s(31.56%)p2.17(68.44%) 0.001042329 - 1.720356533
232 RY*(3)H18 s(77.93%)p0.28(22.07%) 0.000447006 - 0.895956118
233 RY*(4)H18 s(84.62%)p0.18(15.38%) 0.000236249 - 2.084634583
234 RY*(5)H18 s(5.75%)p16.38(94.25%) 0.000025486 - 2.498412326

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 1, 2 1.995818452 - -0.791262005
2 BD(1)C1-C4 3, 4 1.992723992 - -0.605441647
3 BD(1)C1-H8 5, 6 1.986570893 - -0.488983788
4 BD(1)C1-H9 7, 8 1.987106201 - -0.487832216
5 BD(1)O2-H3 9, 10 1.987847682 - -0.698123428
6 BD(1)C4-H5 11, 12 1.988730208 - -0.484448947
7 BD(1)C4-H6 13, 14 1.985271256 - -0.488014670
8 BD(1)C4-H7 15, 16 1.988689864 - -0.484081725
9 BD(1)O10-C11 17, 18 1.995388043 - -0.821495926
10 BD(1)O10-H18 19, 20 1.989888351 - -0.737980797
11 BD(1)C11-C12 21, 22 1.992103441 - -0.632996280
12 BD(1)C11-H16 23, 24 1.987735120 - -0.519562372
13 BD(1)C11-H17 25, 26 1.987847690 - -0.520268418
14 BD(1)C12-H13 27, 28 1.982223378 - -0.506391550
15 BD(1)C12-H14 29, 30 1.988102081 - -0.504523400
16 BD(1)C12-H15 31, 32 1.987349463 - -0.503526744
17 CR(1)C1 33 1.999305832 - -10.076940282
18 CR(1)O2 34 1.999774966 - -18.890448960
19 CR(1)C4 35 1.999371986 - -10.006783361
20 CR(1)O10 36 1.999777090 - -18.949001270
21 CR(1)C11 37 1.999284573 - -10.107325391
22 CR(1)C12 38 1.999361347 - -10.026180185
23 LP(1)O2 39 1.982384075 - -0.574987755
24 LP(2)O2 40 1.954455628 - -0.275559112
25 LP(1)O10 41 1.979805752 - -0.587697684
26 LP(2)O10 42 1.951860596 - -0.382196505
27 RY*(1)C1 43 0.003087060 - 1.292491900
28 RY*(2)C1 44 0.001909267 - 1.212396931
29 RY*(3)C1 45 0.001728391 - 1.107786926
30 RY*(4)C1 46 0.001221285 - 0.986188107
31 RY*(5)C1 47 0.001123414 - 1.226125202
32 RY*(6)C1 48 0.000509094 - 2.526415056
33 RY*(7)C1 49 0.000255931 - 0.694286911
34 RY*(8)C1 50 0.000133433 - 0.642552997
35 RY*(9)C1 51 0.000130842 - 0.751715106
36 RY*(10)C1 52 0.000047081 - 1.510673590
37 RY*(11)C1 53 0.000028421 - 1.311011597
38 RY*(12)C1 54 0.000003395 - 2.138105757
39 RY*(13)C1 55 0.000000029 - 22.872782028
40 RY*(14)C1 56 0.000000447 - 2.726556123
41 RY*(15)C1 57 0.000000510 - 2.971542680
42 RY*(16)C1 58 0.000001551 - 2.790801491
43 RY*(17)C1 59 0.000000601 - 1.717721998
44 RY*(18)C1 60 0.000000421 - 2.580630287
45 RY*(19)C1 61 0.000005122 - 1.367248129
46 RY*(20)C1 62 0.000001209 - 3.064929294
47 RY*(21)C1 63 0.000006630 - 1.624363073
48 RY*(22)C1 64 0.000001357 - 3.252057214
49 RY*(1)O2 65 0.003302537 - 0.763665382
50 RY*(2)O2 66 0.002299244 - 0.703255072
51 RY*(3)O2 67 0.001176629 - 0.754751469
52 RY*(4)O2 68 0.000212400 - 0.906818870
53 RY*(5)O2 69 0.000087632 - 1.549544982
54 RY*(6)O2 70 0.000058833 - 1.628780020
55 RY*(7)O2 71 0.000041698 - 1.874754361
56 RY*(8)O2 72 0.000038110 - 1.992323898
57 RY*(9)O2 73 0.000014448 - 1.417989271
58 RY*(10)O2 74 0.000000040 - 49.454265402
59 RY*(11)O2 75 0.000001080 - 4.770563632
60 RY*(12)O2 76 0.000000620 - 4.649487725
61 RY*(13)O2 77 0.000000149 - 4.969562346
62 RY*(14)O2 78 0.000000291 - 6.712838199
63 RY*(15)O2 79 0.000005298 - 2.061376393
64 RY*(16)O2 80 0.000000203 - 7.114350477
65 RY*(17)O2 81 0.000003584 - 2.118770931
66 RY*(18)O2 82 0.000000146 - 6.911960541
67 RY*(19)O2 83 0.000006817 - 2.222255963
68 RY*(20)O2 84 0.000001039 - 6.930054163
69 RY*(21)O2 85 0.000002145 - 2.137003795
70 RY*(22)O2 86 0.000001934 - 6.963532229
71 RY*(1)H3 87 0.001694619 - 1.924299705
72 RY*(2)H3 88 0.001320019 - 1.785465332
73 RY*(3)H3 89 0.000535385 - 1.898920615
74 RY*(4)H3 90 0.000143069 - 2.827549372
75 RY*(5)H3 91 0.000059873 - 1.400297005
76 RY*(1)C4 92 0.003071026 - 0.794729384
77 RY*(2)C4 93 0.000827585 - 0.691896832
78 RY*(3)C4 94 0.000567924 - 1.108698785
79 RY*(4)C4 95 0.000340679 - 1.085914482
80 RY*(5)C4 96 0.000152261 - 1.157733984
81 RY*(6)C4 97 0.000161557 - 1.802038414
82 RY*(7)C4 98 0.000031550 - 1.124724290
83 RY*(8)C4 99 0.000008732 - 0.579953295
84 RY*(9)C4 100 0.000000504 - 2.965181183
85 RY*(10)C4 101 0.000000127 - 23.256279255
86 RY*(11)C4 102 0.000003023 - 0.912518233
87 RY*(12)C4 103 0.000001987 - 2.637109064
88 RY*(13)C4 104 0.000006097 - 1.672213920
89 RY*(14)C4 105 0.000002643 - 2.471719975
90 RY*(15)C4 106 0.000001420 - 2.621537343
91 RY*(16)C4 107 0.000001531 - 2.824821826
92 RY*(17)C4 108 0.000002992 - 0.705493814
93 RY*(18)C4 109 0.000001629 - 2.932299008
94 RY*(19)C4 110 0.000005346 - 1.805021294
95 RY*(20)C4 111 0.000001502 - 2.753509068
96 RY*(21)C4 112 0.000008751 - 1.412022651
97 RY*(22)C4 113 0.000003530 - 2.870629432
98 RY*(1)H5 114 0.001289490 - 0.791935753
99 RY*(2)H5 115 0.000159986 - 1.995641447
100 RY*(3)H5 116 0.000106156 - 1.980937438
101 RY*(4)H5 117 0.000078920 - 2.239591401
102 RY*(5)H5 118 0.000047410 - 2.631366395
103 RY*(1)H6 119 0.000648993 - 0.819070066
104 RY*(2)H6 120 0.000145258 - 2.033251988
105 RY*(3)H6 121 0.000100519 - 1.949096114
106 RY*(4)H6 122 0.000064391 - 2.106508999
107 RY*(5)H6 123 0.000011413 - 2.698662719
108 RY*(1)H7 124 0.001254795 - 0.795105786
109 RY*(2)H7 125 0.000155677 - 2.007746684
110 RY*(3)H7 126 0.000105551 - 1.993173551
111 RY*(4)H7 127 0.000078860 - 2.288995903
112 RY*(5)H7 128 0.000045998 - 2.549201842
113 RY*(1)H8 129 0.001716966 - 0.688964696
114 RY*(2)H8 130 0.000184771 - 2.074225541
115 RY*(3)H8 131 0.000093808 - 2.394193873
116 RY*(4)H8 132 0.000056572 - 2.529998491
117 RY*(5)H8 133 0.000030149 - 2.241892217
118 RY*(1)H9 134 0.001488759 - 0.625612429
119 RY*(2)H9 135 0.000203568 - 2.069499976
120 RY*(3)H9 136 0.000094177 - 2.279271346
121 RY*(4)H9 137 0.000056206 - 2.480497743
122 RY*(5)H9 138 0.000029980 - 2.407091532
123 RY*(1)O10 139 0.002758858 - 0.836902341
124 RY*(2)O10 140 0.001402748 - 1.011252660
125 RY*(3)O10 141 0.001271260 - 0.489487337
126 RY*(4)O10 142 0.000346975 - 0.694735939
127 RY*(5)O10 143 0.000129088 - 1.723295968
128 RY*(6)O10 144 0.000111940 - 1.429436106
129 RY*(7)O10 145 0.000064549 - 1.407714802
130 RY*(8)O10 146 0.000036052 - 1.824192630
131 RY*(9)O10 147 0.000018923 - 2.137588025
132 RY*(10)O10 148 0.000001406 - 4.867274669
133 RY*(11)O10 149 0.000000016 - 49.465548080
134 RY*(12)O10 150 0.000000895 - 4.907563358
135 RY*(13)O10 151 0.000009798 - 1.101224583
136 RY*(14)O10 152 0.000000247 - 7.010706875
137 RY*(15)O10 153 0.000001254 - 2.089077277
138 RY*(16)O10 154 0.000000353 - 6.753255217
139 RY*(17)O10 155 0.000006583 - 1.927141788
140 RY*(18)O10 156 0.000000511 - 6.842850400
141 RY*(19)O10 157 0.000001044 - 5.242397005
142 RY*(20)O10 158 0.000001668 - 6.907184193
143 RY*(21)O10 159 0.000004875 - 2.103379242
144 RY*(22)O10 160 0.000000435 - 6.807101544
145 RY*(1)C11 161 0.002953619 - 1.097251061
146 RY*(2)C11 162 0.002060279 - 0.750564385
147 RY*(3)C11 163 0.001657061 - 1.237274234
148 RY*(4)C11 164 0.001211910 - 1.098688393
149 RY*(5)C11 165 0.000959324 - 1.424526457
150 RY*(6)C11 166 0.000551912 - 2.191075289
151 RY*(7)C11 167 0.000174284 - 1.549956512
152 RY*(8)C11 168 0.000168997 - 1.047895443
153 RY*(9)C11 169 0.000078968 - 1.018158704
154 RY*(10)C11 170 0.000075704 - 0.986652166
155 RY*(11)C11 171 0.000004302 - 0.588161464
156 RY*(12)C11 172 0.000001196 - 3.068662684
157 RY*(13)C11 173 0.000002443 - 1.158012983
158 RY*(14)C11 174 0.000004434 - 2.903727062
159 RY*(15)C11 175 0.000006572 - 1.054212522
160 RY*(16)C11 176 0.000000560 - 3.282209393
161 RY*(17)C11 177 0.000003443 - 1.993008900
162 RY*(18)C11 178 0.000001617 - 2.682174644
163 RY*(19)C11 179 0.000000026 - 22.884627350
164 RY*(20)C11 180 0.000000822 - 2.859028838
165 RY*(21)C11 181 0.000002222 - 1.943248027
166 RY*(22)C11 182 0.000001114 - 2.838486233
167 RY*(1)C12 183 0.003303851 - 0.782965260
168 RY*(2)C12 184 0.000845443 - 0.750759088
169 RY*(3)C12 185 0.000666998 - 0.770446508
170 RY*(4)C12 186 0.000418899 - 0.997324647
171 RY*(5)C12 187 0.000320770 - 0.856679858
172 RY*(6)C12 188 0.000205569 - 1.233116582
173 RY*(7)C12 189 0.000146656 - 0.965907825
174 RY*(8)C12 190 0.000060997 - 1.328461474
175 RY*(9)C12 191 0.000041052 - 1.680506151
176 RY*(10)C12 192 0.000001676 - 2.732655596
177 RY*(11)C12 193 0.000000117 - 23.273549504
178 RY*(12)C12 194 0.000000286 - 3.009339155
179 RY*(13)C12 195 0.000008849 - 1.650951731
180 RY*(14)C12 196 0.000003294 - 2.754973769
181 RY*(15)C12 197 0.000003007 - 1.459493607
182 RY*(16)C12 198 0.000006816 - 2.797422042
183 RY*(17)C12 199 0.000001410 - 2.483279896
184 RY*(18)C12 200 0.000006601 - 0.419996496
185 RY*(19)C12 201 0.000001460 - 2.149586998
186 RY*(20)C12 202 0.000002808 - 3.073442416
187 RY*(21)C12 203 0.000002524 - 1.928321997
188 RY*(22)C12 204 0.000002815 - 2.841792326
189 RY*(1)H13 205 0.000511341 - 0.902954916
190 RY*(2)H13 206 0.000136585 - 1.990555055
191 RY*(3)H13 207 0.000099397 - 1.940859848
192 RY*(4)H13 208 0.000064428 - 2.071198713
193 RY*(5)H13 209 0.000012797 - 2.651352648
194 RY*(1)H14 210 0.001144911 - 0.807317034
195 RY*(2)H14 211 0.000146048 - 2.077032500
196 RY*(3)H14 212 0.000110445 - 1.973309263
197 RY*(4)H14 213 0.000078826 - 2.266277043
198 RY*(5)H14 214 0.000041289 - 2.501658008
199 RY*(1)H15 215 0.001770844 - 0.921522972
200 RY*(2)H15 216 0.000204604 - 2.011411282
201 RY*(3)H15 217 0.000117538 - 2.046436695
202 RY*(4)H15 218 0.000100030 - 2.001918469
203 RY*(5)H15 219 0.000046067 - 2.684205662
204 RY*(1)H16 220 0.001365468 - 0.635387942
205 RY*(2)H16 221 0.000148902 - 1.996851598
206 RY*(3)H16 222 0.000085872 - 2.291166898
207 RY*(4)H16 223 0.000056629 - 2.553537749
208 RY*(5)H16 224 0.000031377 - 2.255590999
209 RY*(1)H17 225 0.001312509 - 0.636690479
210 RY*(2)H17 226 0.000158282 - 1.992843522
211 RY*(3)H17 227 0.000069064 - 2.323483495
212 RY*(4)H17 228 0.000075051 - 2.451372539
213 RY*(5)H17 229 0.000024188 - 2.304308974
214 RY*(1)H18 230 0.001531830 - 1.706859184
215 RY*(2)H18 231 0.001042329 - 1.720356533
216 RY*(3)H18 232 0.000447006 - 0.895956118
217 RY*(4)H18 233 0.000236249 - 2.084634583
218 RY*(5)H18 234 0.000025486 - 2.498412326
219 BD*(1)C1-O2 0.016406375 - 0.314558648
220 BD*(1)C1-C4 0.010483444 - 0.402767812
221 BD*(1)C1-H8 0.030017547 - 0.389387940
222 BD*(1)C1-H9 0.030257833 - 0.390673461
223 BD*(1)O2-H3 0.026267190 - 0.470457549
224 BD*(1)C4-H5 0.009406415 - 0.413508636
225 BD*(1)C4-H6 0.004173812 - 0.409344942
226 BD*(1)C4-H7 0.009386255 - 0.414305186
227 BD*(1)O10-C11 0.019762694 - 0.256676613
228 BD*(1)O10-H18 0.005145517 - 0.412152155
229 BD*(1)C11-C12 0.008788807 - 0.380507273
230 BD*(1)C11-H16 0.025533004 - 0.369484324
231 BD*(1)C11-H17 0.025259046 - 0.367472922
232 BD*(1)C12-H13 0.003942921 - 0.392090060
233 BD*(1)C12-H14 0.008679491 - 0.394710212
234 BD*(1)C12-H15 0.009719995 - 0.405466283

Quote

A warm smile is the universal language of kindness. -- William Arthur Ward