WebMO Job Summary

621662: (E)-1-Phenylpropene, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C9H10
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -348.968040943 Hartree
Dipole Moment 0.4131 Debye
Server default (3743076)
CPU time 71 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.0266318 0.16767038883
b 0.8584689 0.02863544019
c 0.7365792 0.02456963744

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -10.19434 Ha
2 - 2 - -10.18846 Ha
3 - 2 - -10.18657 Ha
4 - 2 - -10.18609 Ha
5 - 2 - -10.18527 Ha
6 - 2 - -10.18486 Ha
7 - 2 - -10.18462 Ha
8 - 2 - -10.18393 Ha
9 - 2 - -10.18329 Ha
10 - 2 - -0.85136 Ha
11 - 2 - -0.79426 Ha
12 - 2 - -0.74514 Ha
13 - 2 - -0.73929 Ha
14 - 2 - -0.67656 Ha
15 - 2 - -0.608 Ha
16 - 2 - -0.59238 Ha
17 - 2 - -0.5464 Ha
18 - 2 - -0.51148 Ha
19 - 2 - -0.46369 Ha
20 - 2 - -0.45169 Ha
21 - 2 - -0.43358 Ha
22 - 2 - -0.41561 Ha
23 - 2 - -0.41119 Ha
24 - 2 - -0.40165 Ha
25 - 2 - -0.38223 Ha
26 - 2 - -0.36567 Ha
27 - 2 - -0.35605 Ha
28 - 2 - -0.33755 Ha
29 - 2 - -0.33209 Ha
30 - 2 - -0.28809 Ha
31 - 2 - -0.24601 Ha
32 - 2 - -0.21266 Ha
33 - 0 - -0.0248 Ha
34 - 0 - 0.00534 Ha
35 - 0 - 0.06766 Ha
36 - 0 - 0.0973 Ha
37 - 0 - 0.1092 Ha
38 - 0 - 0.1175 Ha
39 - 0 - 0.1447 Ha
40 - 0 - 0.1575 Ha
41 - 0 - 0.17002 Ha
42 - 0 - 0.17275 Ha
43 - 0 - 0.17628 Ha
44 - 0 - 0.18022 Ha
45 - 0 - 0.19978 Ha
46 - 0 - 0.23293 Ha
47 - 0 - 0.25441 Ha
48 - 0 - 0.28344 Ha
49 - 0 - 0.3092 Ha
50 - 0 - 0.31751 Ha
51 - 0 - 0.34232 Ha
52 - 0 - 0.37805 Ha
53 - 0 - 0.4469 Ha
54 - 0 - 0.45819 Ha
55 - 0 - 0.51798 Ha
56 - 0 - 0.52259 Ha
57 - 0 - 0.54297 Ha
58 - 0 - 0.55548 Ha
59 - 0 - 0.5686 Ha
60 - 0 - 0.57693 Ha
61 - 0 - 0.58742 Ha
62 - 0 - 0.5894 Ha
63 - 0 - 0.58972 Ha
64 - 0 - 0.60199 Ha
65 - 0 - 0.60381 Ha
66 - 0 - 0.62069 Ha
67 - 0 - 0.62624 Ha
68 - 0 - 0.63098 Ha
69 - 0 - 0.64789 Ha
70 - 0 - 0.66549 Ha
71 - 0 - 0.70238 Ha
72 - 0 - 0.72227 Ha
73 - 0 - 0.73391 Ha
74 - 0 - 0.77127 Ha
75 - 0 - 0.78399 Ha
76 - 0 - 0.83599 Ha
77 - 0 - 0.83815 Ha
78 - 0 - 0.84393 Ha
79 - 0 - 0.85445 Ha
80 - 0 - 0.87135 Ha
81 - 0 - 0.87862 Ha
82 - 0 - 0.90876 Ha
83 - 0 - 0.9148 Ha
84 - 0 - 0.93593 Ha
85 - 0 - 0.94593 Ha
86 - 0 - 0.95465 Ha
87 - 0 - 0.96637 Ha
88 - 0 - 0.9842 Ha
89 - 0 - 1.02464 Ha
90 - 0 - 1.05246 Ha
91 - 0 - 1.07762 Ha
92 - 0 - 1.14138 Ha
93 - 0 - 1.17692 Ha
94 - 0 - 1.19103 Ha
95 - 0 - 1.22201 Ha
96 - 0 - 1.25899 Ha
97 - 0 - 1.31026 Ha
98 - 0 - 1.31567 Ha
99 - 0 - 1.37154 Ha
100 - 0 - 1.41245 Ha
101 - 0 - 1.44225 Ha
102 - 0 - 1.44995 Ha
103 - 0 - 1.4668 Ha
104 - 0 - 1.48909 Ha
105 - 0 - 1.49754 Ha
106 - 0 - 1.51865 Ha
107 - 0 - 1.53973 Ha
108 - 0 - 1.61839 Ha
109 - 0 - 1.75906 Ha
110 - 0 - 1.78989 Ha
111 - 0 - 1.80073 Ha
112 - 0 - 1.83209 Ha
113 - 0 - 1.88389 Ha
114 - 0 - 1.89555 Ha
115 - 0 - 1.90471 Ha
116 - 0 - 1.94279 Ha
117 - 0 - 1.98426 Ha
118 - 0 - 2.00851 Ha
119 - 0 - 2.01976 Ha
120 - 0 - 2.05361 Ha
121 - 0 - 2.10449 Ha
122 - 0 - 2.14556 Ha
123 - 0 - 2.14964 Ha
124 - 0 - 2.17106 Ha
125 - 0 - 2.20545 Ha
126 - 0 - 2.20985 Ha
127 - 0 - 2.27645 Ha
128 - 0 - 2.28977 Ha
129 - 0 - 2.30267 Ha
130 - 0 - 2.31691 Ha
131 - 0 - 2.34701 Ha
132 - 0 - 2.3811 Ha
133 - 0 - 2.50084 Ha
134 - 0 - 2.52079 Ha
135 - 0 - 2.59241 Ha
136 - 0 - 2.60817 Ha
137 - 0 - 2.65834 Ha
138 - 0 - 2.66503 Ha
139 - 0 - 2.70475 Ha
140 - 0 - 2.75551 Ha
141 - 0 - 2.76892 Ha
142 - 0 - 2.82694 Ha
143 - 0 - 2.89211 Ha
144 - 0 - 2.98887 Ha
145 - 0 - 3.18464 Ha
146 - 0 - 3.42432 Ha
147 - 0 - 4.08247 Ha
148 - 0 - 4.10354 Ha
149 - 0 - 4.12158 Ha
150 - 0 - 4.14716 Ha
151 - 0 - 4.22663 Ha
152 - 0 - 4.33356 Ha
153 - 0 - 4.35262 Ha
154 - 0 - 4.45875 Ha
155 - 0 - 4.72194 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.69870  
2 H 0.23285  
3 H 0.23992  
4 C -0.18194  
5 C -0.23849  
6 C -0.06854  
7 C -0.21582  
8 C -0.23138  
9 C -0.23680  
10 C -0.23042  
11 C -0.21286  
12 H 0.22945  
13 H 0.23547  
14 H 0.23508  
15 H 0.23584  
16 H 0.23110  
17 H 0.22146  
18 H 0.21387  
19 H 0.23992  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) 1.999419350 - -10.053238448 Hartree
2 C1 Val(2S) 1.104793746 - -0.256212424 Hartree
3 C1 Ryd(3S) 0.000326422 - 1.290406439 Hartree
4 C1 Ryd(4S) 0.000006570 - 4.188092099 Hartree
5 C1 Val(2p) 1.096552555 - -0.071666998 Hartree
6 C1 Ryd(3p) 0.000868123 - 0.534094530 Hartree
7 C1 Val(2p) 1.250978809 - -0.084156802 Hartree
8 C1 Ryd(3p) 0.002623227 - 0.660465604 Hartree
9 C1 Val(2p) 1.239664955 - -0.084810580 Hartree
10 C1 Ryd(3p) 0.000148526 - 0.621602126 Hartree
11 C1 Ryd(3d) 0.000577713 - 2.037014212 Hartree
12 C1 Ryd(3d) 0.000651672 - 1.917802513 Hartree
13 C1 Ryd(3d) 0.000760131 - 2.034685339 Hartree
14 C1 Ryd(3d) 0.000695527 - 2.207238484 Hartree
15 C1 Ryd(3d) 0.000636652 - 2.118506394 Hartree
16 H2 Val(1S) 0.766158884 - 0.085942993 Hartree
17 H2 Ryd(2S) 0.000993503 - 0.659506368 Hartree
18 H3 Val(1S) 0.758979540 - 0.082114613 Hartree
19 H3 Ryd(2S) 0.001102897 - 0.647968078 Hartree
20 C4 Cor(1S) 1.999074190 - -10.044394552 Hartree
21 C4 Val(2S) 0.964057699 - -0.172556409 Hartree
22 C4 Ryd(3S) 0.000991862 - 1.107201368 Hartree
23 C4 Ryd(4S) 0.000041304 - 4.077454855 Hartree
24 C4 Val(2p) 1.058482707 - -0.031830462 Hartree
25 C4 Ryd(3p) 0.003110188 - 0.885978996 Hartree
26 C4 Val(2p) 1.166781221 - -0.034036573 Hartree
27 C4 Ryd(3p) 0.003196272 - 0.849645399 Hartree
28 C4 Val(2p) 0.981407753 - -0.095862412 Hartree
29 C4 Ryd(3p) 0.001868380 - 0.619790781 Hartree
30 C4 Ryd(3d) 0.000908704 - 2.373460203 Hartree
31 C4 Ryd(3d) 0.000441181 - 1.901064604 Hartree
32 C4 Ryd(3d) 0.000498086 - 1.860908570 Hartree
33 C4 Ryd(3d) 0.000645510 - 2.382845391 Hartree
34 C4 Ryd(3d) 0.000438564 - 2.226689437 Hartree
35 C5 Cor(1S) 1.999025040 - -10.034417144 Hartree
36 C5 Val(2S) 0.950877789 - -0.152150224 Hartree
37 C5 Ryd(3S) 0.001155411 - 1.165236528 Hartree
38 C5 Ryd(4S) 0.000037749 - 4.038046651 Hartree
39 C5 Val(2p) 1.071496005 - -0.023920620 Hartree
40 C5 Ryd(3p) 0.003726077 - 0.847461254 Hartree
41 C5 Val(2p) 1.179338219 - -0.048899096 Hartree
42 C5 Ryd(3p) 0.005129539 - 1.064760966 Hartree
43 C5 Val(2p) 1.024219326 - -0.095128648 Hartree
44 C5 Ryd(3p) 0.000613358 - 0.630975709 Hartree
45 C5 Ryd(3d) 0.000769552 - 2.467223125 Hartree
46 C5 Ryd(3d) 0.000459678 - 1.909278890 Hartree
47 C5 Ryd(3d) 0.000494126 - 1.858271082 Hartree
48 C5 Ryd(3d) 0.000710188 - 2.385822481 Hartree
49 C5 Ryd(3d) 0.000441842 - 2.285995399 Hartree
50 C6 Cor(1S) 1.999009725 - -10.041371013 Hartree
51 C6 Val(2S) 0.880863735 - -0.124562047 Hartree
52 C6 Ryd(3S) 0.000379063 - 1.102173284 Hartree
53 C6 Ryd(4S) 0.000058344 - 4.151630661 Hartree
54 C6 Val(2p) 1.079593540 - -0.035293848 Hartree
55 C6 Ryd(3p) 0.005093653 - 1.203617187 Hartree
56 C6 Val(2p) 1.096195891 - -0.040342829 Hartree
57 C6 Ryd(3p) 0.006137405 - 1.122895617 Hartree
58 C6 Val(2p) 0.997873341 - -0.088035846 Hartree
59 C6 Ryd(3p) 0.000412219 - 0.703448468 Hartree
60 C6 Ryd(3d) 0.000694401 - 2.516073719 Hartree
61 C6 Ryd(3d) 0.000632577 - 1.913259574 Hartree
62 C6 Ryd(3d) 0.000538991 - 1.931822233 Hartree
63 C6 Ryd(3d) 0.000715590 - 2.465893178 Hartree
64 C6 Ryd(3d) 0.000339022 - 2.345372071 Hartree
65 C7 Cor(1S) 1.999063249 - -10.035475626 Hartree
66 C7 Val(2S) 0.951023534 - -0.154220715 Hartree
67 C7 Ryd(3S) 0.000553303 - 1.237551133 Hartree
68 C7 Ryd(4S) 0.000052419 - 4.017155034 Hartree
69 C7 Val(2p) 1.112310259 - -0.036433305 Hartree
70 C7 Ryd(3p) 0.003963436 - 0.924112853 Hartree
71 C7 Val(2p) 1.138497103 - -0.036949061 Hartree
72 C7 Ryd(3p) 0.004612150 - 0.986221084 Hartree
73 C7 Val(2p) 1.002438086 - -0.096498533 Hartree
74 C7 Ryd(3p) 0.000563147 - 0.631166177 Hartree
75 C7 Ryd(3d) 0.000890143 - 2.398433154 Hartree
76 C7 Ryd(3d) 0.000455730 - 1.900106447 Hartree
77 C7 Ryd(3d) 0.000350981 - 1.864878299 Hartree
78 C7 Ryd(3d) 0.000616641 - 2.433194783 Hartree
79 C7 Ryd(3d) 0.000428915 - 2.308428732 Hartree
80 C8 Cor(1S) 1.999095091 - -10.038211669 Hartree
81 C8 Val(2S) 0.959837518 - -0.161361246 Hartree
82 C8 Ryd(3S) 0.000584196 - 1.287981988 Hartree
83 C8 Ryd(4S) 0.000033867 - 3.939079573 Hartree
84 C8 Val(2p) 1.084105538 - -0.029860722 Hartree
85 C8 Ryd(3p) 0.004629375 - 0.761434317 Hartree
86 C8 Val(2p) 1.177694080 - -0.045123654 Hartree
87 C8 Ryd(3p) 0.005185605 - 1.073861573 Hartree
88 C8 Val(2p) 0.996848941 - -0.095274836 Hartree
89 C8 Ryd(3p) 0.000572082 - 0.627524687 Hartree
90 C8 Ryd(3d) 0.000743862 - 2.389031815 Hartree
91 C8 Ryd(3d) 0.000516251 - 1.931603856 Hartree
92 C8 Ryd(3d) 0.000350535 - 1.826492566 Hartree
93 C8 Ryd(3d) 0.000757028 - 2.393538824 Hartree
94 C8 Ryd(3d) 0.000428428 - 2.292227987 Hartree
95 C9 Cor(1S) 1.999093085 - -10.038606505 Hartree
96 C9 Val(2S) 0.962611200 - -0.163365478 Hartree
97 C9 Ryd(3S) 0.000522332 - 1.267580105 Hartree
98 C9 Ryd(4S) 0.000031412 - 3.953925452 Hartree
99 C9 Val(2p) 1.194312262 - -0.046658405 Hartree
100 C9 Ryd(3p) 0.005061783 - 1.124773361 Hartree
101 C9 Val(2p) 1.063714752 - -0.028222573 Hartree
102 C9 Ryd(3p) 0.004411408 - 0.700680935 Hartree
103 C9 Val(2p) 1.003475140 - -0.095687189 Hartree
104 C9 Ryd(3p) 0.000801005 - 0.628025881 Hartree
105 C9 Ryd(3d) 0.000630583 - 2.400971647 Hartree
106 C9 Ryd(3d) 0.000322605 - 1.807760364 Hartree
107 C9 Ryd(3d) 0.000507797 - 1.948680024 Hartree
108 C9 Ryd(3d) 0.000876741 - 2.375746038 Hartree
109 C9 Ryd(3d) 0.000426705 - 2.284163133 Hartree
110 C10 Cor(1S) 1.999102486 - -10.039076563 Hartree
111 C10 Val(2S) 0.960241514 - -0.161998575 Hartree
112 C10 Ryd(3S) 0.000600305 - 1.278467348 Hartree
113 C10 Ryd(4S) 0.000034351 - 3.948760602 Hartree
114 C10 Val(2p) 1.110552041 - -0.033646415 Hartree
115 C10 Ryd(3p) 0.004749228 - 0.849080046 Hartree
116 C10 Val(2p) 1.150055399 - -0.041538478 Hartree
117 C10 Ryd(3p) 0.005070971 - 0.988786906 Hartree
118 C10 Val(2p) 0.996645227 - -0.095648350 Hartree
119 C10 Ryd(3p) 0.000548615 - 0.627689609 Hartree
120 C10 Ryd(3d) 0.000864203 - 2.382855752 Hartree
121 C10 Ryd(3d) 0.000496071 - 1.902944606 Hartree
122 C10 Ryd(3d) 0.000390063 - 1.854378722 Hartree
123 C10 Ryd(3d) 0.000638913 - 2.400069655 Hartree
124 C10 Ryd(3d) 0.000428773 - 2.286256165 Hartree
125 C11 Cor(1S) 1.999049700 - -10.035420171 Hartree
126 C11 Val(2S) 0.948248620 - -0.151398145 Hartree
127 C11 Ryd(3S) 0.000547696 - 1.239535157 Hartree
128 C11 Ryd(4S) 0.000051164 - 4.018226266 Hartree
129 C11 Val(2p) 1.083892657 - -0.030728735 Hartree
130 C11 Ryd(3p) 0.003478830 - 0.847677398 Hartree
131 C11 Val(2p) 1.169935796 - -0.039583107 Hartree
132 C11 Ryd(3p) 0.004773303 - 1.091096319 Hartree
133 C11 Val(2p) 0.999677636 - -0.095891615 Hartree
134 C11 Ryd(3p) 0.000463728 - 0.635265265 Hartree
135 C11 Ryd(3d) 0.000779079 - 2.400373948 Hartree
136 C11 Ryd(3d) 0.000491209 - 1.932168679 Hartree
137 C11 Ryd(3d) 0.000309842 - 1.835159311 Hartree
138 C11 Ryd(3d) 0.000733065 - 2.443772639 Hartree
139 C11 Ryd(3d) 0.000425397 - 2.319370736 Hartree
140 H12 Val(1S) 0.769576085 - 0.095819587 Hartree
141 H12 Ryd(2S) 0.000978838 - 0.632058822 Hartree
142 H13 Val(1S) 0.763669836 - 0.098325914 Hartree
143 H13 Ryd(2S) 0.000864763 - 0.569308034 Hartree
144 H14 Val(1S) 0.764088555 - 0.098796092 Hartree
145 H14 Ryd(2S) 0.000828234 - 0.568548550 Hartree
146 H15 Val(1S) 0.763294508 - 0.098554136 Hartree
147 H15 Ryd(2S) 0.000861980 - 0.569111912 Hartree
148 H16 Val(1S) 0.767801772 - 0.094128830 Hartree
149 H16 Ryd(2S) 0.001096106 - 0.587328807 Hartree
150 H17 Val(1S) 0.777073090 - 0.086524004 Hartree
151 H17 Ryd(2S) 0.001462303 - 0.627686121 Hartree
152 H18 Val(1S) 0.784950541 - 0.087704032 Hartree
153 H18 Ryd(2S) 0.001180948 - 0.661385144 Hartree
154 H19 Val(1S) 0.758979540 - 0.082114613 Hartree
155 H19 Ryd(2S) 0.001102897 - 0.647968078 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(H2) 1s(24.27%)p3.12(75.67%)d0.00(0.06%) 1.231451112 - -0.129049780 Hartree
2 BD(1)H2(C1) 2s(100.00%) 0.766157948 - 0.086578302 Hartree
3 BD(1)C1(H3) 1s(23.57%)p3.24(76.37%)d0.00(0.06%) 1.230551917 - -0.129884518 Hartree
4 BD(1)H3(C1) 3s(100.00%) 0.758977474 - 0.083069223 Hartree
5 BD(1)C1(C4) 1s(28.60%)p2.49(71.35%)d0.00(0.04%) 1.002966315 - -0.090635328 Hartree
6 BD(1)C4(C1) 4s(33.07%)p2.02(66.90%)d0.00(0.03%) 0.992714897 - -0.085492066 Hartree
7 BD(1)C1(H19) 1s(23.57%)p3.24(76.37%)d0.00(0.06%) 1.230551917 - -0.129884518 Hartree
8 BD(1)H19(C1) 19s(100.00%) 0.758977474 - 0.083069223 Hartree
9 BD(1)C4(C5) 4s(38.70%)p1.58(61.26%)d0.00(0.04%) 0.988674793 - -0.012617404 Hartree
10 BD(1)C5(C4) 5s(38.84%)p1.57(61.12%)d0.00(0.03%) 1.008915152 - -0.028680009 Hartree
11 BD(2)C4(C5) 4s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.982302125 - -0.096750240 Hartree
12 BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.024767679 - -0.095260601 Hartree
13 BD(1)C4(H18) 4s(28.24%)p2.54(71.69%)d0.00(0.06%) 1.210713174 - -0.122141394 Hartree
14 BD(1)H18(C4) 18s(100.00%) 0.784945924 - 0.089044269 Hartree
15 BD(1)C5(C6) 5s(33.70%)p1.97(66.25%)d0.00(0.04%) 0.978837359 - -0.057268916 Hartree
16 BD(1)C6(C5) 6s(32.47%)p2.08(67.50%)d0.00(0.04%) 1.020622142 - -0.077950373 Hartree
17 BD(1)C5(H17) 5s(27.46%)p2.64(72.48%)d0.00(0.06%) 1.216845056 - -0.121555049 Hartree
18 BD(1)H17(C5) 17s(100.00%) 0.777068001 - 0.087886543 Hartree
19 BD(1)C6(C7) 6s(33.54%)p1.98(66.42%)d0.00(0.04%) 1.018376486 - -0.056733167 Hartree
20 BD(1)C7(C6) 7s(35.15%)p1.84(64.81%)d0.00(0.04%) 0.977442650 - -0.036320320 Hartree
21 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.997836742 - -0.087612573 Hartree
22 BD(2)C7(C6) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.002681503 - -0.096370157 Hartree
23 BD(1)C6(C11) 6s(33.95%)p1.94(66.01%)d0.00(0.03%) 1.019109413 - -0.058961307 Hartree
24 BD(1)C11(C6) 11s(34.86%)p1.87(65.10%)d0.00(0.04%) 0.979415333 - -0.034567540 Hartree
25 BD(1)C7(C8) 7s(35.70%)p1.80(64.26%)d0.00(0.04%) 1.000295679 - -0.045704307 Hartree
26 BD(1)C8(C7) 8s(35.25%)p1.84(64.71%)d0.00(0.04%) 0.994472409 - -0.041354027 Hartree
27 BD(1)C7(H16) 7s(29.11%)p2.43(70.84%)d0.00(0.05%) 1.227456583 - -0.129034130 Hartree
28 BD(1)H16(C7) 16s(100.00%) 0.767799004 - 0.095136839 Hartree
29 BD(1)C8(C9) 8s(35.23%)p1.84(64.73%)d0.00(0.04%) 0.999729036 - -0.045944799 Hartree
30 BD(1)C9(C8) 9s(35.17%)p1.84(64.79%)d0.00(0.04%) 0.996694339 - -0.043810731 Hartree
31 BD(2)C8(C9) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997241465 - -0.095828921 Hartree
32 BD(2)C9(C8) 9s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.003939474 - -0.096366681 Hartree
33 BD(1)C8(H15) 8s(29.49%)p2.39(70.46%)d0.00(0.05%) 1.231628144 - -0.130477979 Hartree
34 BD(1)H15(C8) 15s(100.00%) 0.763293085 - 0.099285966 Hartree
35 BD(1)C9(C10) 9s(35.03%)p1.85(64.93%)d0.00(0.04%) 0.996811226 - -0.045120387 Hartree
36 BD(1)C10(C9) 10s(35.17%)p1.84(64.79%)d0.00(0.04%) 0.999815259 - -0.047626374 Hartree
37 BD(1)C9(H14) 9s(29.76%)p2.36(70.19%)d0.00(0.05%) 1.231331473 - -0.130615256 Hartree
38 BD(1)H14(C9) 14s(100.00%) 0.764087188 - 0.099513697 Hartree
39 BD(1)C10(C11) 10s(35.38%)p1.83(64.58%)d0.00(0.04%) 0.993903098 - -0.040758479 Hartree
40 BD(1)C11(C10) 11s(35.82%)p1.79(64.14%)d0.00(0.04%) 1.000529832 - -0.043323138 Hartree
41 BD(2)C10(C11) 10s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997039268 - -0.096229473 Hartree
42 BD(2)C11(C10) 11s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.999929406 - -0.095623241 Hartree
43 BD(1)C10(H13) 10s(29.41%)p2.40(70.53%)d0.00(0.05%) 1.231289142 - -0.130234620 Hartree
44 BD(1)H13(C10) 13s(100.00%) 0.763668387 - 0.099064575 Hartree
45 BD(1)C11(H12) 11s(29.27%)p2.41(70.67%)d0.00(0.05%) 1.225428803 - -0.127672552 Hartree
46 BD(1)H12(C11) 12s(100.00%) 0.769574033 - 0.096694927 Hartree
47 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999419427 - -10.053068621 Hartree
48 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999078845 - -10.044736532 Hartree
49 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999028888 - -10.034774026 Hartree
50 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999008722 - -10.041696587 Hartree
51 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999067180 - -10.035837904 Hartree
52 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999098356 - -10.038573811 Hartree
53 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999096287 - -10.038980528 Hartree
54 CR(1)C10 s(100.00%)p0.00(0.00%) 1.999105726 - -10.039430379 Hartree
55 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999053095 - -10.035779588 Hartree
56 RY*(1)C1 s(0.31%)p99.99(91.72%)d25.61(7.97%) 0.002640565 - 0.779050202 Hartree
57 RY*(2)C1 s(0.00%)p1.00(21.16%)d3.73(78.84%) 0.000578028 - 1.780595232 Hartree
58 RY*(3)C1 s(16.90%)p4.87(82.29%)d0.05(0.81%) 0.000489606 - 0.686507721 Hartree
59 RY*(4)C1 s(99.87%)p0.00(0.13%)d0.00(0.00%) 0.000005270 - 4.172991488 Hartree
60 RY*(5)C1 s(0.00%)p1.00(75.29%)d0.33(24.71%) 0.000011691 - 0.925552634 Hartree
61 RY*(6)C1 s(0.21%)p39.93(8.29%)d99.99(91.51%) 0.000006102 - 1.920304640 Hartree
62 RY*(7)C1 s(82.67%)p0.21(17.33%)d0.00(0.00%) 0.000007756 - 1.162026139 Hartree
63 RY*(8)C1 s(0.01%)p22.05(0.26%)d99.99(99.73%) 0.000013305 - 2.192290123 Hartree
64 RY*(9)C1 s(0.02%)p8.01(0.14%)d99.99(99.84%) 0.000010941 - 2.109521690 Hartree
65 RY*(10)C1 s(0.00%)p1.00(3.63%)d26.52(96.37%) 0.000000027 - 1.863505384 Hartree
66 RY*(1)H2 s(100.00%) 0.000994440 - 0.658871059 Hartree
67 RY*(1)H3 s(100.00%) 0.001104963 - 0.647013467 Hartree
68 RY*(1)C4 s(0.98%)p91.91(90.45%)d8.70(8.56%) 0.003753316 - 1.189818769 Hartree
69 RY*(2)C4 s(8.59%)p10.33(88.73%)d0.31(2.69%) 0.002338220 - 0.773776054 Hartree
70 RY*(3)C4 s(0.00%)p1.00(83.10%)d0.20(16.90%) 0.001793934 - 0.844839129 Hartree
71 RY*(4)C4 s(59.16%)p0.11(6.23%)d0.59(34.61%) 0.000297654 - 1.619522834 Hartree
72 RY*(5)C4 s(0.00%)p1.00(16.95%)d4.90(83.05%) 0.000119082 - 1.730037289 Hartree
73 RY*(6)C4 s(37.28%)p0.21(7.86%)d1.47(54.86%) 0.000083167 - 1.841345773 Hartree
74 RY*(7)C4 s(29.45%)p0.10(2.91%)d2.30(67.64%) 0.000058818 - 2.700336157 Hartree
75 RY*(8)C4 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000260 - 1.807775365 Hartree
76 RY*(9)C4 s(61.84%)p0.06(3.75%)d0.56(34.41%) 0.000006207 - 3.439007352 Hartree
77 RY*(10)C4 s(2.69%)p0.08(0.21%)d36.15(97.10%) 0.000009129 - 2.321638109 Hartree
78 RY*(1)C5 s(0.95%)p98.57(93.57%)d5.77(5.48%) 0.005687026 - 1.220068310 Hartree
79 RY*(2)C5 s(1.69%)p56.18(94.87%)d2.04(3.44%) 0.002929959 - 0.860056258 Hartree
80 RY*(3)C5 s(0.00%)p1.00(46.43%)d1.15(53.57%) 0.000866943 - 1.339855974 Hartree
81 RY*(4)C5 s(93.45%)p0.03(3.09%)d0.04(3.46%) 0.000332641 - 1.227427118 Hartree
82 RY*(5)C5 s(0.00%)p1.00(53.59%)d0.87(46.41%) 0.000140881 - 1.257364996 Hartree
83 RY*(6)C5 s(8.82%)p0.35(3.12%)d9.98(88.06%) 0.000072298 - 2.379332519 Hartree
84 RY*(7)C5 s(60.41%)p0.02(1.15%)d0.64(38.44%) 0.000039805 - 3.288174647 Hartree
85 RY*(8)C5 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000010985 - 1.801436663 Hartree
86 RY*(9)C5 s(6.63%)p0.65(4.32%)d13.43(89.05%) 0.000010459 - 2.527212136 Hartree
87 RY*(10)C5 s(28.04%)p0.00(0.02%)d2.57(71.94%) 0.000008769 - 2.735166333 Hartree
88 RY*(1)C6 s(0.22%)p99.99(96.35%)d15.85(3.44%) 0.006205666 - 1.205601064 Hartree
89 RY*(2)C6 s(1.28%)p72.56(92.91%)d4.54(5.81%) 0.005167961 - 1.307159764 Hartree
90 RY*(3)C6 s(0.00%)p1.00(24.17%)d3.14(75.83%) 0.000756438 - 1.624646846 Hartree
91 RY*(4)C6 s(0.00%)p1.00(8.69%)d10.51(91.31%) 0.000604326 - 1.825550206 Hartree
92 RY*(5)C6 s(96.49%)p0.02(1.58%)d0.02(1.94%) 0.000304401 - 1.170392010 Hartree
93 RY*(6)C6 s(0.00%)p1.00(67.17%)d0.49(32.83%) 0.000259623 - 1.097909952 Hartree
94 RY*(7)C6 s(12.22%)p0.24(2.89%)d6.94(84.89%) 0.000144949 - 2.539992792 Hartree
95 RY*(8)C6 s(17.79%)p0.21(3.69%)d4.41(78.52%) 0.000077863 - 2.731714405 Hartree
96 RY*(9)C6 s(43.36%)p0.06(2.62%)d1.25(54.02%) 0.000053292 - 3.157395158 Hartree
97 RY*(10)C6 s(28.68%)p0.00(0.04%)d2.48(71.28%) 0.000009476 - 2.789172222 Hartree
98 RY*(1)C7 s(0.08%)p99.99(92.79%)d92.17(7.13%) 0.004891352 - 1.299176017 Hartree
99 RY*(2)C7 s(0.07%)p99.99(97.06%)d40.34(2.87%) 0.002443502 - 0.796338255 Hartree
100 RY*(3)C7 s(0.00%)p1.00(5.09%)d18.63(94.91%) 0.000622042 - 1.888229046 Hartree
101 RY*(4)C7 s(0.00%)p1.00(88.86%)d0.13(11.14%) 0.000487369 - 0.749579494 Hartree
102 RY*(5)C7 s(96.96%)p0.00(0.18%)d0.03(2.85%) 0.000251598 - 1.095101964 Hartree
103 RY*(6)C7 s(4.39%)p0.55(2.40%)d21.23(93.21%) 0.000088194 - 2.412365803 Hartree
104 RY*(7)C7 s(57.22%)p0.02(1.42%)d0.72(41.35%) 0.000048311 - 3.347916926 Hartree
105 RY*(8)C7 s(0.00%)p1.00(6.08%)d15.44(93.92%) 0.000017031 - 1.758214006 Hartree
106 RY*(9)C7 s(6.66%)p0.91(6.08%)d13.11(87.26%) 0.000016828 - 2.457829327 Hartree
107 RY*(10)C7 s(34.67%)p0.00(0.15%)d1.88(65.18%) 0.000009273 - 2.880186439 Hartree
108 RY*(1)C8 s(0.25%)p99.99(92.43%)d29.29(7.32%) 0.004829187 - 1.278901192 Hartree
109 RY*(2)C8 s(0.28%)p99.99(98.30%)d5.05(1.41%) 0.002917456 - 0.715759905 Hartree
110 RY*(3)C8 s(0.00%)p1.00(0.19%)d99.99(99.81%) 0.000654086 - 1.951307917 Hartree
111 RY*(4)C8 s(0.00%)p1.00(88.78%)d0.13(11.22%) 0.000390878 - 0.733000232 Hartree
112 RY*(5)C8 s(97.38%)p0.00(0.31%)d0.02(2.31%) 0.000252632 - 1.165858629 Hartree
113 RY*(6)C8 s(0.17%)p8.68(1.44%)d99.99(98.39%) 0.000100823 - 2.376266439 Hartree
114 RY*(7)C8 s(55.63%)p0.01(0.35%)d0.79(44.02%) 0.000046094 - 3.440013010 Hartree
115 RY*(8)C8 s(7.36%)p0.98(7.24%)d11.60(85.40%) 0.000012669 - 2.192091053 Hartree
116 RY*(9)C8 s(0.00%)p1.00(11.07%)d8.03(88.93%) 0.000001379 - 1.701867045 Hartree
117 RY*(10)C8 s(38.97%)p0.00(0.02%)d1.57(61.01%) 0.000007781 - 2.950059173 Hartree
118 RY*(1)C9 s(0.41%)p99.99(91.82%)d18.72(7.76%) 0.004702918 - 1.283211869 Hartree
119 RY*(2)C9 s(0.00%)p1.00(98.57%)d0.01(1.43%) 0.002677281 - 0.709587105 Hartree
120 RY*(3)C9 s(0.00%)p1.00(19.80%)d4.05(80.20%) 0.000614451 - 1.680217684 Hartree
121 RY*(4)C9 s(0.00%)p1.00(71.27%)d0.40(28.73%) 0.000551811 - 0.979076140 Hartree
122 RY*(5)C9 s(96.53%)p0.00(0.06%)d0.04(3.41%) 0.000213608 - 1.144223443 Hartree
123 RY*(6)C9 s(0.04%)p34.95(1.47%)d99.99(98.48%) 0.000100149 - 2.372590154 Hartree
124 RY*(7)C9 s(52.92%)p0.00(0.17%)d0.89(46.91%) 0.000046835 - 3.395076353 Hartree
125 RY*(8)C9 s(5.53%)p1.44(7.99%)d15.64(86.48%) 0.000012994 - 2.143370432 Hartree
126 RY*(9)C9 s(0.00%)p1.00(8.97%)d10.15(91.03%) 0.000000812 - 1.725851936 Hartree
127 RY*(10)C9 s(44.60%)p0.00(0.02%)d1.24(55.38%) 0.000005154 - 3.041455258 Hartree
128 RY*(1)C10 s(0.30%)p99.99(92.48%)d24.14(7.22%) 0.004879370 - 1.277254241 Hartree
129 RY*(2)C10 s(0.32%)p99.99(98.26%)d4.46(1.42%) 0.002904731 - 0.720272563 Hartree
130 RY*(3)C10 s(0.00%)p1.00(0.22%)d99.99(99.78%) 0.000669810 - 1.952104921 Hartree
131 RY*(4)C10 s(0.00%)p1.00(88.26%)d0.13(11.74%) 0.000368012 - 0.738523000 Hartree
132 RY*(5)C10 s(97.48%)p0.00(0.33%)d0.02(2.19%) 0.000270403 - 1.143982100 Hartree
133 RY*(6)C10 s(0.20%)p7.22(1.47%)d99.99(98.33%) 0.000104246 - 2.372630516 Hartree
134 RY*(7)C10 s(55.03%)p0.01(0.31%)d0.81(44.66%) 0.000046569 - 3.439460763 Hartree
135 RY*(8)C10 s(6.55%)p1.10(7.21%)d13.16(86.23%) 0.000013183 - 2.197302942 Hartree
136 RY*(9)C10 s(0.00%)p1.00(11.57%)d7.65(88.43%) 0.000002885 - 1.694966140 Hartree
137 RY*(10)C10 s(40.15%)p0.00(0.03%)d1.49(59.82%) 0.000006457 - 2.965163169 Hartree
138 RY*(1)C11 s(0.09%)p99.99(92.44%)d84.31(7.48%) 0.004541060 - 1.299226690 Hartree
139 RY*(2)C11 s(0.08%)p99.99(97.69%)d27.64(2.23%) 0.002500404 - 0.813996134 Hartree
140 RY*(3)C11 s(0.00%)p1.00(4.85%)d19.62(95.15%) 0.000582185 - 1.891681799 Hartree
141 RY*(4)C11 s(0.00%)p1.00(86.75%)d0.15(13.25%) 0.000418760 - 0.772228353 Hartree
142 RY*(5)C11 s(97.78%)p0.00(0.16%)d0.02(2.07%) 0.000260107 - 1.112165798 Hartree
143 RY*(6)C11 s(6.39%)p0.31(2.01%)d14.33(91.60%) 0.000094043 - 2.465911442 Hartree
144 RY*(7)C11 s(59.17%)p0.01(0.39%)d0.68(40.44%) 0.000041561 - 3.532611935 Hartree
145 RY*(8)C11 s(3.91%)p1.82(7.13%)d22.72(88.95%) 0.000042044 - 2.268990645 Hartree
146 RY*(9)C11 s(0.00%)p1.00(8.44%)d10.85(91.56%) 0.000012064 - 1.738414729 Hartree
147 RY*(10)C11 s(32.62%)p0.01(0.29%)d2.06(67.09%) 0.000009027 - 2.851362479 Hartree
148 RY*(1)H12 s(100.00%) 0.000980890 - 0.631183483 Hartree
149 RY*(1)H13 s(100.00%) 0.000866212 - 0.568569373 Hartree
150 RY*(1)H14 s(100.00%) 0.000829600 - 0.567830946 Hartree
151 RY*(1)H15 s(100.00%) 0.000863403 - 0.568380081 Hartree
152 RY*(1)H16 s(100.00%) 0.001098873 - 0.586320798 Hartree
153 RY*(1)H17 s(100.00%) 0.001467392 - 0.626323583 Hartree
154 RY*(1)H18 s(100.00%) 0.001185565 - 0.660044907 Hartree
155 RY*(1)H19 s(100.00%) 0.001104963 - 0.647013467 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-H2 1, 2 1.990690115 - -0.495811906 Hartree
2 BD(1)C1-H3 3, 4 1.979213553 - -0.492750518 Hartree
3 BD(1)C1-C4 5, 6 1.987232000 - -0.616338380 Hartree
4 BD(1)C1-H19 7, 8 1.979213553 - -0.492750518 Hartree
5 BD(1)C4-C5 9, 10 1.984573035 - -0.724002550 Hartree
6 BD(2)C4-C5 11, 12 1.916146930 - -0.255165343 Hartree
7 BD(1)C4-H18 13, 14 1.977775252 - -0.508181538 Hartree
8 BD(1)C5-C6 15, 16 1.975951118 - -0.638677158 Hartree
9 BD(1)C5-H17 17, 18 1.977654313 - -0.499625447 Hartree
10 BD(1)C6-C7 19, 20 1.975373740 - -0.672514472 Hartree
11 BD(2)C6-C7 21, 22 1.630434910 - -0.231324796 Hartree
12 BD(1)C6-C11 23, 24 1.974374777 - -0.673031544 Hartree
13 BD(1)C7-C8 25, 26 1.980608568 - -0.681898653 Hartree
14 BD(1)C7-H16 27, 28 1.982267662 - -0.509763495 Hartree
15 BD(1)C8-C9 29, 30 1.980734096 - -0.680660360 Hartree
16 BD(2)C8-C9 31, 32 1.666263207 - -0.236733571 Hartree
17 BD(1)C8-H15 33, 34 1.982735903 - -0.511874920 Hartree
18 BD(1)C9-C10 35, 36 1.980762006 - -0.678847374 Hartree
19 BD(1)C9-H14 37, 38 1.983269790 - -0.512857162 Hartree
20 BD(1)C10-C11 39, 40 1.980291246 - -0.683169506 Hartree
21 BD(2)C10-C11 41, 42 1.685943250 - -0.238179563 Hartree
22 BD(1)C10-H13 43, 44 1.982798180 - -0.511661925 Hartree
23 BD(1)C11-H12 45, 46 1.981541513 - -0.511252319 Hartree
24 CR(1)C1 47 1.999419427 - -10.053068621 Hartree
25 CR(1)C4 48 1.999078845 - -10.044736532 Hartree
26 CR(1)C5 49 1.999028888 - -10.034774026 Hartree
27 CR(1)C6 50 1.999008722 - -10.041696587 Hartree
28 CR(1)C7 51 1.999067180 - -10.035837904 Hartree
29 CR(1)C8 52 1.999098356 - -10.038573811 Hartree
30 CR(1)C9 53 1.999096287 - -10.038980528 Hartree
31 CR(1)C10 54 1.999105726 - -10.039430379 Hartree
32 CR(1)C11 55 1.999053095 - -10.035779588 Hartree
33 RY*(1)C1 56 0.002640565 - 0.779050202 Hartree
34 RY*(2)C1 57 0.000578028 - 1.780595232 Hartree
35 RY*(3)C1 58 0.000489606 - 0.686507721 Hartree
36 RY*(4)C1 59 0.000005270 - 4.172991488 Hartree
37 RY*(5)C1 60 0.000011691 - 0.925552634 Hartree
38 RY*(6)C1 61 0.000006102 - 1.920304640 Hartree
39 RY*(7)C1 62 0.000007756 - 1.162026139 Hartree
40 RY*(8)C1 63 0.000013305 - 2.192290123 Hartree
41 RY*(9)C1 64 0.000010941 - 2.109521690 Hartree
42 RY*(10)C1 65 0.000000027 - 1.863505384 Hartree
43 RY*(1)H2 66 0.000994440 - 0.658871059 Hartree
44 RY*(1)H3 67 0.001104963 - 0.647013467 Hartree
45 RY*(1)C4 68 0.003753316 - 1.189818769 Hartree
46 RY*(2)C4 69 0.002338220 - 0.773776054 Hartree
47 RY*(3)C4 70 0.001793934 - 0.844839129 Hartree
48 RY*(4)C4 71 0.000297654 - 1.619522834 Hartree
49 RY*(5)C4 72 0.000119082 - 1.730037289 Hartree
50 RY*(6)C4 73 0.000083167 - 1.841345773 Hartree
51 RY*(7)C4 74 0.000058818 - 2.700336157 Hartree
52 RY*(8)C4 75 0.000000260 - 1.807775365 Hartree
53 RY*(9)C4 76 0.000006207 - 3.439007352 Hartree
54 RY*(10)C4 77 0.000009129 - 2.321638109 Hartree
55 RY*(1)C5 78 0.005687026 - 1.220068310 Hartree
56 RY*(2)C5 79 0.002929959 - 0.860056258 Hartree
57 RY*(3)C5 80 0.000866943 - 1.339855974 Hartree
58 RY*(4)C5 81 0.000332641 - 1.227427118 Hartree
59 RY*(5)C5 82 0.000140881 - 1.257364996 Hartree
60 RY*(6)C5 83 0.000072298 - 2.379332519 Hartree
61 RY*(7)C5 84 0.000039805 - 3.288174647 Hartree
62 RY*(8)C5 85 0.000010985 - 1.801436663 Hartree
63 RY*(9)C5 86 0.000010459 - 2.527212136 Hartree
64 RY*(10)C5 87 0.000008769 - 2.735166333 Hartree
65 RY*(1)C6 88 0.006205666 - 1.205601064 Hartree
66 RY*(2)C6 89 0.005167961 - 1.307159764 Hartree
67 RY*(3)C6 90 0.000756438 - 1.624646846 Hartree
68 RY*(4)C6 91 0.000604326 - 1.825550206 Hartree
69 RY*(5)C6 92 0.000304401 - 1.170392010 Hartree
70 RY*(6)C6 93 0.000259623 - 1.097909952 Hartree
71 RY*(7)C6 94 0.000144949 - 2.539992792 Hartree
72 RY*(8)C6 95 0.000077863 - 2.731714405 Hartree
73 RY*(9)C6 96 0.000053292 - 3.157395158 Hartree
74 RY*(10)C6 97 0.000009476 - 2.789172222 Hartree
75 RY*(1)C7 98 0.004891352 - 1.299176017 Hartree
76 RY*(2)C7 99 0.002443502 - 0.796338255 Hartree
77 RY*(3)C7 100 0.000622042 - 1.888229046 Hartree
78 RY*(4)C7 101 0.000487369 - 0.749579494 Hartree
79 RY*(5)C7 102 0.000251598 - 1.095101964 Hartree
80 RY*(6)C7 103 0.000088194 - 2.412365803 Hartree
81 RY*(7)C7 104 0.000048311 - 3.347916926 Hartree
82 RY*(8)C7 105 0.000017031 - 1.758214006 Hartree
83 RY*(9)C7 106 0.000016828 - 2.457829327 Hartree
84 RY*(10)C7 107 0.000009273 - 2.880186439 Hartree
85 RY*(1)C8 108 0.004829187 - 1.278901192 Hartree
86 RY*(2)C8 109 0.002917456 - 0.715759905 Hartree
87 RY*(3)C8 110 0.000654086 - 1.951307917 Hartree
88 RY*(4)C8 111 0.000390878 - 0.733000232 Hartree
89 RY*(5)C8 112 0.000252632 - 1.165858629 Hartree
90 RY*(6)C8 113 0.000100823 - 2.376266439 Hartree
91 RY*(7)C8 114 0.000046094 - 3.440013010 Hartree
92 RY*(8)C8 115 0.000012669 - 2.192091053 Hartree
93 RY*(9)C8 116 0.000001379 - 1.701867045 Hartree
94 RY*(10)C8 117 0.000007781 - 2.950059173 Hartree
95 RY*(1)C9 118 0.004702918 - 1.283211869 Hartree
96 RY*(2)C9 119 0.002677281 - 0.709587105 Hartree
97 RY*(3)C9 120 0.000614451 - 1.680217684 Hartree
98 RY*(4)C9 121 0.000551811 - 0.979076140 Hartree
99 RY*(5)C9 122 0.000213608 - 1.144223443 Hartree
100 RY*(6)C9 123 0.000100149 - 2.372590154 Hartree
101 RY*(7)C9 124 0.000046835 - 3.395076353 Hartree
102 RY*(8)C9 125 0.000012994 - 2.143370432 Hartree
103 RY*(9)C9 126 0.000000812 - 1.725851936 Hartree
104 RY*(10)C9 127 0.000005154 - 3.041455258 Hartree
105 RY*(1)C10 128 0.004879370 - 1.277254241 Hartree
106 RY*(2)C10 129 0.002904731 - 0.720272563 Hartree
107 RY*(3)C10 130 0.000669810 - 1.952104921 Hartree
108 RY*(4)C10 131 0.000368012 - 0.738523000 Hartree
109 RY*(5)C10 132 0.000270403 - 1.143982100 Hartree
110 RY*(6)C10 133 0.000104246 - 2.372630516 Hartree
111 RY*(7)C10 134 0.000046569 - 3.439460763 Hartree
112 RY*(8)C10 135 0.000013183 - 2.197302942 Hartree
113 RY*(9)C10 136 0.000002885 - 1.694966140 Hartree
114 RY*(10)C10 137 0.000006457 - 2.965163169 Hartree
115 RY*(1)C11 138 0.004541060 - 1.299226690 Hartree
116 RY*(2)C11 139 0.002500404 - 0.813996134 Hartree
117 RY*(3)C11 140 0.000582185 - 1.891681799 Hartree
118 RY*(4)C11 141 0.000418760 - 0.772228353 Hartree
119 RY*(5)C11 142 0.000260107 - 1.112165798 Hartree
120 RY*(6)C11 143 0.000094043 - 2.465911442 Hartree
121 RY*(7)C11 144 0.000041561 - 3.532611935 Hartree
122 RY*(8)C11 145 0.000042044 - 2.268990645 Hartree
123 RY*(9)C11 146 0.000012064 - 1.738414729 Hartree
124 RY*(10)C11 147 0.000009027 - 2.851362479 Hartree
125 RY*(1)H12 148 0.000980890 - 0.631183483 Hartree
126 RY*(1)H13 149 0.000866212 - 0.568569373 Hartree
127 RY*(1)H14 150 0.000829600 - 0.567830946 Hartree
128 RY*(1)H15 151 0.000863403 - 0.568380081 Hartree
129 RY*(1)H16 152 0.001098873 - 0.586320798 Hartree
130 RY*(1)H17 153 0.001467392 - 0.626323583 Hartree
131 RY*(1)H18 154 0.001185565 - 0.660044907 Hartree
132 RY*(1)H19 155 0.001104963 - 0.647013467 Hartree
133 BD*(1)C1-H2 0.006918944 - 0.453340429 Hartree
134 BD*(1)C1-H3 0.010315838 - 0.445935223 Hartree
135 BD*(1)C1-C4 0.008449211 - 0.440210986 Hartree
136 BD*(1)C1-H19 0.010315838 - 0.445935223 Hartree
137 BD*(1)C4-C5 0.013016909 - 0.682705137 Hartree
138 BD*(2)C4-C5 0.090922874 - 0.063154501 Hartree
139 BD*(1)C4-H18 0.017883845 - 0.475084414 Hartree
140 BD*(1)C5-C6 0.023508381 - 0.503457869 Hartree
141 BD*(1)C5-H17 0.016258745 - 0.465956941 Hartree
142 BD*(1)C6-C7 0.020445395 - 0.579460985 Hartree
143 BD*(2)C6-C7 0.370083335 β 0.047342066 Hartree
144 BD*(1)C6-C11 0.024149968 β 0.579502696 Hartree
145 BD*(1)C7-C8 0.014159518 β 0.594840320 Hartree
146 BD*(1)C7-H16 0.012987925 β 0.475866204 Hartree
147 BD*(1)C8-C9 0.015689278 β 0.590904829 Hartree
148 BD*(2)C8-C9 0.334917732 β 0.044537969 Hartree
149 BD*(1)C8-H15 0.012185326 β 0.480682908 Hartree
150 BD*(1)C9-C10 0.015864478 β 0.586100613 Hartree
151 BD*(1)C9-H14 0.012148870 β 0.481755603 Hartree
152 BD*(1)C10-C11 0.014141684 β 0.599087889 Hartree
153 BD*(2)C10-C11 0.311025425 β 0.046326848 Hartree
154 BD*(1)C10-H13 0.012159348 β 0.480491880 Hartree
155 BD*(1)C11-H12 0.013461322 β 0.480274694 Hartree

Quote

Sacred cows make the best hamburger. -- Mark Twain