WebMO Job Summary

556529: C8H8O2 4-formylanisole in ethanol, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=ethanol) Geom=Connectivity
Stoichiometry C8H8O2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -460.106390164 Hartree
Dipole Moment 5.1215 Debye
Server batch (569592)
CPU time 232.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.1522242 0.13850329083
b 0.7133716 0.02379551523
c 0.6111616 0.02038615661

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.19279 Ha
2 - 2 - -19.14313 Ha
3 - 2 - -10.27341 Ha
4 - 2 - -10.26751 Ha
5 - 2 - -10.24156 Ha
6 - 2 - -10.20794 Ha
7 - 2 - -10.20654 Ha
8 - 2 - -10.2002 Ha
9 - 2 - -10.19761 Ha
10 - 2 - -10.1974 Ha
11 - 2 - -1.07772 Ha
12 - 2 - -1.03603 Ha
13 - 2 - -0.8651 Ha
14 - 2 - -0.77456 Ha
15 - 2 - -0.76232 Ha
16 - 2 - -0.71191 Ha
17 - 2 - -0.64208 Ha
18 - 2 - -0.61642 Ha
19 - 2 - -0.57356 Ha
20 - 2 - -0.54009 Ha
21 - 2 - -0.50575 Ha
22 - 2 - -0.47919 Ha
23 - 2 - -0.47422 Ha
24 - 2 - -0.45621 Ha
25 - 2 - -0.44119 Ha
26 - 2 - -0.43468 Ha
27 - 2 - -0.41452 Ha
28 - 2 - -0.40532 Ha
29 - 2 - -0.39449 Ha
30 - 2 - -0.37799 Ha
31 - 2 - -0.36861 Ha
32 - 2 - -0.33514 Ha
33 - 2 - -0.32636 Ha
34 - 2 - -0.26658 Ha
35 - 2 - -0.25671 Ha
36 - 2 - -0.23399 Ha
37 - 0 - -0.05744 Ha
38 - 0 - -0.01221 Ha
39 - 0 - 0.04849 Ha
40 - 0 - 0.09543 Ha
41 - 0 - 0.10684 Ha
42 - 0 - 0.12699 Ha
43 - 0 - 0.1348 Ha
44 - 0 - 0.15714 Ha
45 - 0 - 0.1609 Ha
46 - 0 - 0.16651 Ha
47 - 0 - 0.17173 Ha
48 - 0 - 0.18116 Ha
49 - 0 - 0.1932 Ha
50 - 0 - 0.24061 Ha
51 - 0 - 0.25975 Ha
52 - 0 - 0.27011 Ha
53 - 0 - 0.31991 Ha
54 - 0 - 0.34357 Ha
55 - 0 - 0.36271 Ha
56 - 0 - 0.37104 Ha
57 - 0 - 0.48782 Ha
58 - 0 - 0.49768 Ha
59 - 0 - 0.49931 Ha
60 - 0 - 0.51239 Ha
61 - 0 - 0.52943 Ha
62 - 0 - 0.5459 Ha
63 - 0 - 0.55777 Ha
64 - 0 - 0.55984 Ha
65 - 0 - 0.5643 Ha
66 - 0 - 0.5818 Ha
67 - 0 - 0.5861 Ha
68 - 0 - 0.59068 Ha
69 - 0 - 0.61515 Ha
70 - 0 - 0.63618 Ha
71 - 0 - 0.64676 Ha
72 - 0 - 0.65426 Ha
73 - 0 - 0.69507 Ha
74 - 0 - 0.69881 Ha
75 - 0 - 0.73877 Ha
76 - 0 - 0.77316 Ha
77 - 0 - 0.80508 Ha
78 - 0 - 0.81507 Ha
79 - 0 - 0.82115 Ha
80 - 0 - 0.83979 Ha
81 - 0 - 0.84735 Ha
82 - 0 - 0.86172 Ha
83 - 0 - 0.86305 Ha
84 - 0 - 0.8748 Ha
85 - 0 - 0.90486 Ha
86 - 0 - 0.93175 Ha
87 - 0 - 0.94662 Ha
88 - 0 - 0.96531 Ha
89 - 0 - 0.98206 Ha
90 - 0 - 0.98552 Ha
91 - 0 - 1.0159 Ha
92 - 0 - 1.02155 Ha
93 - 0 - 1.0369 Ha
94 - 0 - 1.09571 Ha
95 - 0 - 1.10915 Ha
96 - 0 - 1.14683 Ha
97 - 0 - 1.16417 Ha
98 - 0 - 1.22842 Ha
99 - 0 - 1.23257 Ha
100 - 0 - 1.25978 Ha
101 - 0 - 1.31118 Ha
102 - 0 - 1.33838 Ha
103 - 0 - 1.36524 Ha
104 - 0 - 1.36841 Ha
105 - 0 - 1.39681 Ha
106 - 0 - 1.43214 Ha
107 - 0 - 1.44159 Ha
108 - 0 - 1.47996 Ha
109 - 0 - 1.48871 Ha
110 - 0 - 1.5117 Ha
111 - 0 - 1.53951 Ha
112 - 0 - 1.59835 Ha
113 - 0 - 1.6794 Ha
114 - 0 - 1.75286 Ha
115 - 0 - 1.75376 Ha
116 - 0 - 1.76398 Ha
117 - 0 - 1.79543 Ha
118 - 0 - 1.81562 Ha
119 - 0 - 1.84777 Ha
120 - 0 - 1.88395 Ha
121 - 0 - 1.92192 Ha
122 - 0 - 1.92878 Ha
123 - 0 - 1.96487 Ha
124 - 0 - 1.97923 Ha
125 - 0 - 2.02216 Ha
126 - 0 - 2.03855 Ha
127 - 0 - 2.04704 Ha
128 - 0 - 2.06954 Ha
129 - 0 - 2.09675 Ha
130 - 0 - 2.11137 Ha
131 - 0 - 2.13096 Ha
132 - 0 - 2.14325 Ha
133 - 0 - 2.22186 Ha
134 - 0 - 2.24023 Ha
135 - 0 - 2.29981 Ha
136 - 0 - 2.31077 Ha
137 - 0 - 2.32612 Ha
138 - 0 - 2.33437 Ha
139 - 0 - 2.33834 Ha
140 - 0 - 2.36489 Ha
141 - 0 - 2.51253 Ha
142 - 0 - 2.5351 Ha
143 - 0 - 2.54009 Ha
144 - 0 - 2.5879 Ha
145 - 0 - 2.63405 Ha
146 - 0 - 2.67438 Ha
147 - 0 - 2.68287 Ha
148 - 0 - 2.71924 Ha
149 - 0 - 2.75943 Ha
150 - 0 - 2.80991 Ha
151 - 0 - 2.90986 Ha
152 - 0 - 2.95572 Ha
153 - 0 - 2.97227 Ha
154 - 0 - 3.04577 Ha
155 - 0 - 3.19579 Ha
156 - 0 - 3.41864 Ha
157 - 0 - 3.89731 Ha
158 - 0 - 4.03238 Ha
159 - 0 - 4.08247 Ha
160 - 0 - 4.10652 Ha
161 - 0 - 4.16617 Ha
162 - 0 - 4.24813 Ha
163 - 0 - 4.30523 Ha
164 - 0 - 4.34939 Ha
165 - 0 - 4.48959 Ha
166 - 0 - 4.75137 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.32850  
2 O -0.51914  
3 C 0.35447  
4 C -0.28562  
5 C -0.18292  
6 C -0.20926  
7 C -0.16497  
8 C -0.32159  
9 H 0.25743  
10 H 0.25647  
11 C 0.39084  
12 O -0.58696  
13 H 0.15586  
14 H 0.25217  
15 H 0.25818  
16 H 0.23930  
17 H 0.21712  
18 H 0.21712  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994027 - -10.241520927 Hartree
2 C1 Val(2s) 1.113626592 - -0.225179956 Hartree
3 C1 Ryd(3s) 0.001304494 - 1.146830362 Hartree
4 C1 Ryd(4s) 0.000025932 - 4.213131656 Hartree
5 C1 Val(2p) 1.251012085 - -0.107845500 Hartree
6 C1 Ryd(3p) 0.002783495 - 0.754618831 Hartree
7 C1 Val(2p) 0.715280484 - -0.051541144 Hartree
8 C1 Ryd(3p) 0.002780932 - 0.552727508 Hartree
9 C1 Val(2p) 1.234739700 - -0.102262872 Hartree
10 C1 Ryd(3p) 0.000245732 - 0.592628403 Hartree
11 C1 Ryd(3d) 0.000907385 - 1.959207722 Hartree
12 C1 Ryd(3d) 0.000982125 - 1.960474953 Hartree
13 C1 Ryd(3d) 0.001532650 - 1.970143466 Hartree
14 C1 Ryd(3d) 0.001981054 - 2.221093012 Hartree
15 C1 Ryd(3d) 0.001300151 - 2.093042903 Hartree
16 O2 Cor(1s) 1.999997750 - -19.192736662 Hartree
17 O2 Val(2s) 1.592280543 - -0.711683495 Hartree
18 O2 Ryd(3s) 0.000786956 - 2.289484925 Hartree
19 O2 Ryd(4s) 0.000037905 - 3.548946421 Hartree
20 O2 Val(2p) 1.636514646 - -0.321034624 Hartree
21 O2 Ryd(3p) 0.002041247 - 1.203987416 Hartree
22 O2 Val(2p) 1.459210325 - -0.296091751 Hartree
23 O2 Ryd(3p) 0.001009000 - 1.471309549 Hartree
24 O2 Val(2p) 1.817330569 - -0.316457164 Hartree
25 O2 Ryd(3p) 0.002133991 - 1.051296532 Hartree
26 O2 Ryd(3d) 0.001828986 - 2.306986330 Hartree
27 O2 Ryd(3d) 0.001817825 - 1.895071938 Hartree
28 O2 Ryd(3d) 0.000417920 - 1.915043232 Hartree
29 O2 Ryd(3d) 0.002261946 - 2.451659834 Hartree
30 O2 Ryd(3d) 0.001475184 - 2.150729766 Hartree
31 C3 Cor(1s) 1.999995551 - -10.267465350 Hartree
32 C3 Val(2s) 0.842865160 - -0.087327543 Hartree
33 C3 Ryd(3s) 0.001306517 - 1.190201120 Hartree
34 C3 Ryd(4s) 0.000135791 - 3.962997664 Hartree
35 C3 Val(2p) 0.837133230 - 0.010868003 Hartree
36 C3 Ryd(3p) 0.008772804 - 0.953725665 Hartree
37 C3 Val(2p) 1.004099675 - -0.022429941 Hartree
38 C3 Ryd(3p) 0.003608558 - 0.970543234 Hartree
39 C3 Val(2p) 0.940824073 - -0.123949929 Hartree
40 C3 Ryd(3p) 0.000565090 - 0.638196671 Hartree
41 C3 Ryd(3d) 0.001517410 - 2.435674092 Hartree
42 C3 Ryd(3d) 0.001655225 - 1.978566027 Hartree
43 C3 Ryd(3d) 0.000944333 - 1.915478852 Hartree
44 C3 Ryd(3d) 0.001579011 - 2.524033790 Hartree
45 C3 Ryd(3d) 0.000522639 - 2.333581971 Hartree
46 C4 Cor(1s) 1.999996263 - -10.197385522 Hartree
47 C4 Val(2s) 0.969652018 - -0.102499279 Hartree
48 C4 Ryd(3s) 0.000761675 - 1.237212713 Hartree
49 C4 Ryd(4s) 0.000062121 - 4.049473296 Hartree
50 C4 Val(2p) 1.184357009 - -0.042245098 Hartree
51 C4 Ryd(3p) 0.005101908 - 1.067395400 Hartree
52 C4 Val(2p) 1.074009571 - -0.021185943 Hartree
53 C4 Ryd(3p) 0.004508591 - 0.799083685 Hartree
54 C4 Val(2p) 1.042951118 - -0.114562957 Hartree
55 C4 Ryd(3p) 0.000838852 - 0.616725752 Hartree
56 C4 Ryd(3d) 0.000752144 - 2.374260005 Hartree
57 C4 Ryd(3d) 0.000463484 - 1.823789115 Hartree
58 C4 Ryd(3d) 0.000393978 - 1.901839500 Hartree
59 C4 Ryd(3d) 0.001021961 - 2.369769258 Hartree
60 C4 Ryd(3d) 0.000747519 - 2.268129663 Hartree
61 C5 Cor(1s) 1.999996342 - -10.207896844 Hartree
62 C5 Val(2s) 0.961740247 - -0.096142772 Hartree
63 C5 Ryd(3s) 0.000448900 - 1.397550237 Hartree
64 C5 Ryd(4s) 0.000055594 - 3.888687875 Hartree
65 C5 Val(2p) 1.053300568 - -0.002432956 Hartree
66 C5 Ryd(3p) 0.003392515 - 0.728480677 Hartree
67 C5 Val(2p) 1.205482288 - -0.054068958 Hartree
68 C5 Ryd(3p) 0.005031483 - 1.157812120 Hartree
69 C5 Val(2p) 0.949527175 - -0.112875602 Hartree
70 C5 Ryd(3p) 0.000398357 - 0.613278942 Hartree
71 C5 Ryd(3d) 0.000781418 - 2.393189271 Hartree
72 C5 Ryd(3d) 0.000658174 - 1.935592234 Hartree
73 C5 Ryd(3d) 0.000338941 - 1.788974441 Hartree
74 C5 Ryd(3d) 0.001041831 - 2.367881534 Hartree
75 C5 Ryd(3d) 0.000729304 - 2.262129819 Hartree
76 C6 Cor(1s) 1.999996643 - -10.197590200 Hartree
77 C6 Val(2s) 0.917390628 - -0.078387377 Hartree
78 C6 Ryd(3s) 0.000700567 - 1.075586822 Hartree
79 C6 Ryd(4s) 0.000089518 - 4.215513943 Hartree
80 C6 Val(2p) 1.093434040 - -0.028413919 Hartree
81 C6 Ryd(3p) 0.005354530 - 1.199933443 Hartree
82 C6 Val(2p) 1.098107628 - -0.020325091 Hartree
83 C6 Ryd(3p) 0.004180198 - 1.105225292 Hartree
84 C6 Val(2p) 1.086336724 - -0.110774481 Hartree
85 C6 Ryd(3p) 0.000761320 - 0.688469262 Hartree
86 C6 Ryd(3d) 0.000858737 - 2.461298946 Hartree
87 C6 Ryd(3d) 0.000380289 - 1.904197593 Hartree
88 C6 Ryd(3d) 0.000440006 - 1.921678272 Hartree
89 C6 Ryd(3d) 0.000720596 - 2.493408516 Hartree
90 C6 Ryd(3d) 0.000510981 - 2.294768956 Hartree
91 C7 Cor(1s) 1.999996294 - -10.206491959 Hartree
92 C7 Val(2s) 0.961309765 - -0.092327402 Hartree
93 C7 Ryd(3s) 0.000629762 - 1.282734495 Hartree
94 C7 Ryd(4s) 0.000059626 - 4.012279499 Hartree
95 C7 Val(2p) 1.174568584 - -0.040422776 Hartree
96 C7 Ryd(3p) 0.005817003 - 1.085491892 Hartree
97 C7 Val(2p) 1.082994638 - -0.009284956 Hartree
98 C7 Ryd(3p) 0.004638802 - 0.800121643 Hartree
99 C7 Val(2p) 0.931098809 - -0.109910577 Hartree
100 C7 Ryd(3p) 0.000371100 - 0.617076147 Hartree
101 C7 Ryd(3d) 0.000925628 - 2.398967202 Hartree
102 C7 Ryd(3d) 0.000451973 - 1.822462155 Hartree
103 C7 Ryd(3d) 0.000504431 - 1.907979371 Hartree
104 C7 Ryd(3d) 0.000902353 - 2.369857721 Hartree
105 C7 Ryd(3d) 0.000705525 - 2.264962125 Hartree
106 C8 Cor(1s) 1.999996294 - -10.200180948 Hartree
107 C8 Val(2s) 0.969179199 - -0.104646060 Hartree
108 C8 Ryd(3s) 0.000595053 - 1.212368160 Hartree
109 C8 Ryd(4s) 0.000071828 - 4.074139586 Hartree
110 C8 Val(2p) 1.063309515 - -0.015802227 Hartree
111 C8 Ryd(3p) 0.003689111 - 0.807030264 Hartree
112 C8 Val(2p) 1.213461898 - -0.056974892 Hartree
113 C8 Ryd(3p) 0.003843426 - 1.140743916 Hartree
114 C8 Val(2p) 1.063267668 - -0.119376398 Hartree
115 C8 Ryd(3p) 0.000730882 - 0.624853196 Hartree
116 C8 Ryd(3d) 0.000827999 - 2.419570146 Hartree
117 C8 Ryd(3d) 0.000430644 - 1.927833591 Hartree
118 C8 Ryd(3d) 0.000421906 - 1.788919596 Hartree
119 C8 Ryd(3d) 0.000988506 - 2.358382501 Hartree
120 C8 Ryd(3d) 0.000772651 - 2.262081823 Hartree
121 H9 Val(1s) 0.741803446 - 0.109433017 Hartree
122 H9 Ryd(2s) 0.000769413 - 0.640925717 Hartree
123 H10 Val(1s) 0.741384312 - 0.114862875 Hartree
124 H10 Ryd(2s) 0.002145611 - 0.590688837 Hartree
125 C11 Cor(1s) 1.999996033 - -10.273384950 Hartree
126 C11 Val(2s) 0.930933195 - -0.137018216 Hartree
127 C11 Ryd(3s) 0.006654182 - 1.156696590 Hartree
128 C11 Ryd(4s) 0.000182837 - 3.686105887 Hartree
129 C11 Val(2p) 0.817233670 - 0.044245748 Hartree
130 C11 Ryd(3p) 0.014212655 - 0.653211889 Hartree
131 C11 Val(2p) 1.090674632 - -0.046758906 Hartree
132 C11 Ryd(3p) 0.003802000 - 0.902507374 Hartree
133 C11 Val(2p) 0.736991733 - -0.119664377 Hartree
134 C11 Ryd(3p) 0.000680734 - 0.558045317 Hartree
135 C11 Ryd(3d) 0.002415383 - 2.362601573 Hartree
136 C11 Ryd(3d) 0.001807823 - 2.066571064 Hartree
137 C11 Ryd(3d) 0.000337227 - 1.797363119 Hartree
138 C11 Ryd(3d) 0.002708033 - 2.456020608 Hartree
139 C11 Ryd(3d) 0.000529677 - 2.210917626 Hartree
140 O12 Cor(1s) 1.999998019 - -19.143045126 Hartree
141 O12 Val(2s) 1.708815893 - -0.678897856 Hartree
142 O12 Ryd(3s) 0.000883698 - 1.821470654 Hartree
143 O12 Ryd(4s) 0.000030544 - 3.479566691 Hartree
144 O12 Val(2p) 1.629867664 - -0.277249439 Hartree
145 O12 Ryd(3p) 0.000632208 - 1.221732102 Hartree
146 O12 Val(2p) 1.845021792 - -0.264358061 Hartree
147 O12 Ryd(3p) 0.002734565 - 1.139053773 Hartree
148 O12 Val(2p) 1.386922197 - -0.247716217 Hartree
149 O12 Ryd(3p) 0.000571979 - 0.987582169 Hartree
150 O12 Ryd(3d) 0.003463322 - 2.250579347 Hartree
151 O12 Ryd(3d) 0.002935657 - 1.971308840 Hartree
152 O12 Ryd(3d) 0.000487484 - 1.842161388 Hartree
153 O12 Ryd(3d) 0.003425656 - 2.286775120 Hartree
154 O12 Ryd(3d) 0.001165486 - 2.049691494 Hartree
155 H13 Val(1s) 0.841199693 - 0.046266561 Hartree
156 H13 Ryd(2s) 0.002942040 - 0.643501922 Hartree
157 H14 Val(1s) 0.746631435 - 0.106630895 Hartree
158 H14 Ryd(2s) 0.001196594 - 0.590232653 Hartree
159 H15 Val(1s) 0.740673210 - 0.111287811 Hartree
160 H15 Ryd(2s) 0.001150813 - 0.583339739 Hartree
161 H16 Val(1s) 0.760312577 - 0.098732994 Hartree
162 H16 Ryd(2s) 0.000390928 - 0.606365477 Hartree
163 H17 Val(1s) 0.781446176 - 0.077549836 Hartree
164 H17 Ryd(2s) 0.001430138 - 0.660591196 Hartree
165 H18 Val(1s) 0.781446176 - 0.077549836 Hartree
166 H18 Ryd(2s) 0.001430138 - 0.660591196 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994027 - -10.241520927 Hartree
2 CR(1)O2 s(100.00%) 1.999997750 - -19.192736662 Hartree
3 CR(1)C3 s(100.00%) 1.999995551 - -10.267465350 Hartree
4 CR(1)C4 s(100.00%) 1.999996263 - -10.197385522 Hartree
5 CR(1)C5 s(100.00%) 1.999996342 - -10.207896844 Hartree
6 CR(1)C6 s(100.00%) 1.999996643 - -10.197590200 Hartree
7 CR(1)C7 s(100.00%) 1.999996294 - -10.206491959 Hartree
8 CR(1)C8 s(100.00%) 1.999996294 - -10.200180948 Hartree
9 CR(1)C11 s(100.00%) 1.999996033 - -10.273384950 Hartree
10 CR(1)O12 s(100.00%) 1.999998019 - -19.143045126 Hartree
11 LP(1)O2 s(38.10%)p1.62(61.82%)d0.00(0.08%) 1.964773027 - -0.486437239 Hartree
12 LP(2)O2 s(0.00%)p1.00(99.89%)d0.00(0.11%) 1.819294951 - -0.317490702 Hartree
13 LP(1)O12 s(58.81%)p0.70(41.14%)d0.00(0.04%) 1.984016359 - -0.564023060 Hartree
14 LP(2)O12 s(0.01%)p99.99(99.83%)d13.82(0.16%) 1.891377538 - -0.263655475 Hartree
15 BD(1)C1(O2) 1s(19.54%)p4.10(80.21%)d0.01(0.25%) 0.624474390 - -0.038232248 Hartree
16 BD(1)O2(C1) 2s(28.15%)p2.55(71.72%)d0.00(0.13%) 1.376085489 - -0.414938584 Hartree
17 BD(1)C1(H16) 1s(26.43%)p2.78(73.47%)d0.00(0.10%) 1.237408541 - -0.133095851 Hartree
18 BD(1)H16(C1) 16s(100.00%) 0.760312260 - 0.099108130 Hartree
19 BD(1)C1(H17) 1s(27.05%)p2.69(72.85%)d0.00(0.10%) 1.230649934 - -0.141303742 Hartree
20 BD(1)H17(C1) 17s(100.00%) 0.781435543 - 0.079679408 Hartree
21 BD(1)C1(H18) 1s(27.05%)p2.69(72.85%)d0.00(0.10%) 1.230649934 - -0.141303742 Hartree
22 BD(1)H18(C1) 18s(100.00%) 0.781435543 - 0.079679408 Hartree
23 BD(1)O2(C3) 2s(33.69%)p1.96(66.16%)d0.00(0.15%) 1.353082619 - -0.424617939 Hartree
24 BD(1)C3(O2) 3s(25.64%)p2.89(74.17%)d0.01(0.19%) 0.666905703 - -0.006471835 Hartree
25 BD(1)C3(C4) 3s(36.32%)p1.75(63.62%)d0.00(0.05%) 1.011441395 - -0.037068208 Hartree
26 BD(1)C4(C3) 4s(33.86%)p1.95(66.07%)d0.00(0.07%) 0.986894138 - -0.021158488 Hartree
27 BD(1)C3(C8) 3s(37.84%)p1.64(62.11%)d0.00(0.05%) 1.010666520 - -0.040808267 Hartree
28 BD(1)C8(C3) 8s(33.71%)p1.96(66.22%)d0.00(0.08%) 0.999729749 - -0.027926526 Hartree
29 BD(2)C3(C8) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.940762652 - -0.124302175 Hartree
30 BD(2)C8(C3) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.063735496 - -0.119441598 Hartree
31 BD(1)C4(C5) 4s(36.31%)p1.75(63.63%)d0.00(0.06%) 0.994548090 - -0.002006056 Hartree
32 BD(1)C5(C4) 5s(35.90%)p1.78(64.03%)d0.00(0.06%) 0.994528956 - -0.004036263 Hartree
33 BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.043529495 - -0.114987916 Hartree
34 BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.949778106 - -0.112567292 Hartree
35 BD(1)C4(H15) 4s(29.77%)p2.36(70.16%)d0.00(0.07%) 1.251427315 - -0.124383133 Hartree
36 BD(1)H15(C4) 15s(100.00%) 0.740669857 - 0.112451069 Hartree
37 BD(1)C5(C6) 5s(35.01%)p1.85(64.93%)d0.00(0.07%) 0.982218055 - -0.005188301 Hartree
38 BD(1)C6(C5) 6s(34.22%)p1.92(65.73%)d0.00(0.05%) 1.015601971 - -0.020947355 Hartree
39 BD(1)C5(H14) 5s(29.01%)p2.44(70.92%)d0.00(0.07%) 1.248029506 - -0.126893267 Hartree
40 BD(1)H14(C5) 14s(100.00%) 0.746626182 - 0.108063358 Hartree
41 BD(1)C6(C7) 6s(34.39%)p1.91(65.56%)d0.00(0.05%) 1.017710221 - -0.020421051 Hartree
42 BD(1)C7(C6) 7s(34.89%)p1.86(65.04%)d0.00(0.06%) 0.980866566 - -0.000282808 Hartree
43 BD(2)C6(C7) 6s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.086379767 - -0.111417117 Hartree
44 BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.931231394 - -0.108796873 Hartree
45 BD(1)C6(C11) 6s(31.32%)p2.19(68.63%)d0.00(0.05%) 1.077589440 - -0.076797542 Hartree
46 BD(1)C11(C6) 11s(37.28%)p1.68(62.66%)d0.00(0.07%) 0.962738848 - -0.038543342 Hartree
47 BD(1)C7(C8) 7s(35.79%)p1.79(64.15%)d0.00(0.06%) 0.987736965 - -0.001411541 Hartree
48 BD(1)C8(C7) 8s(36.32%)p1.75(63.62%)d0.00(0.06%) 1.000773405 - -0.005020087 Hartree
49 BD(1)C7(H10) 7s(29.26%)p2.42(70.67%)d0.00(0.07%) 1.254557222 - -0.123431776 Hartree
50 BD(1)H10(C7) 10s(100.00%) 0.741372243 - 0.117057169 Hartree
51 BD(1)C8(H9) 8s(29.90%)p2.34(70.03%)d0.00(0.07%) 1.249910912 - -0.127186357 Hartree
52 BD(1)H9(C8) 9s(100.00%) 0.741801992 - 0.110208451 Hartree
53 BD(1)C11(O12) 11s(31.38%)p2.18(68.45%)d0.01(0.17%) 0.682617330 - 0.084444453 Hartree
54 BD(1)O12(C11) 12s(41.17%)p1.42(58.51%)d0.01(0.32%) 1.317528852 - -0.387568865 Hartree
55 BD(2)C11(O12) 11s(0.00%)p1.00(99.77%)d0.00(0.23%) 0.738152100 - -0.117657419 Hartree
56 BD(2)O12(C11) 12s(0.00%)p1.00(99.75%)d0.00(0.25%) 1.390391859 - -0.247525763 Hartree
57 BD(1)C11(H13) 11s(31.45%)p2.18(68.46%)d0.00(0.10%) 1.204881046 - -0.142446466 Hartree
58 BD(1)H13(C11) 13s(100.00%) 0.841095933 - 0.051946549 Hartree
59 RY(1)C1 s(21.16%)p2.61(55.30%)d1.11(23.54%) 0.002071902 - 1.108244816 Hartree
60 RY(2)C1 s(1.26%)p77.11(97.20%)d1.22(1.54%) 0.001541305 - 0.741848868 Hartree
61 RY(3)C1 s(0.00%)p1.00(1.44%)d68.43(98.56%) 0.001152897 - 1.994563316 Hartree
62 RY(4)C1 s(8.51%)p1.77(15.10%)d8.98(76.39%) 0.000279903 - 1.786504665 Hartree
63 RY(5)C1 s(0.00%)p1.00(96.49%)d0.04(3.51%) 0.000237508 - 0.605414388 Hartree
64 RY(6)C1 s(11.12%)p0.16(1.74%)d7.83(87.14%) 0.000028137 - 2.079422583 Hartree
65 RY(7)C1 s(49.47%)p0.04(2.00%)d0.98(48.53%) 0.000004991 - 3.065068275 Hartree
66 RY(8)C1 s(59.20%)p0.39(23.18%)d0.30(17.61%) 0.000002099 - 1.224432305 Hartree
67 RY(9)C1 s(0.00%)p1.00(2.19%)d44.60(97.81%) 0.000001046 - 1.917190296 Hartree
68 RY(10)C1 s(49.20%)p0.12(5.97%)d0.91(44.83%) 0.000000226 - 2.908315416 Hartree
69 RY(1)O2 s(19.43%)p3.73(72.40%)d0.42(8.17%) 0.002713531 - 1.132819099 Hartree
70 RY(2)O2 s(0.00%)p1.00(97.54%)d0.03(2.46%) 0.002186757 - 1.045177431 Hartree
71 RY(3)O2 s(14.67%)p4.55(66.79%)d1.26(18.55%) 0.000566010 - 1.912512465 Hartree
72 RY(4)O2 s(0.00%)p1.00(0.01%)d99.99(99.99%) 0.000207591 - 1.955468560 Hartree
73 RY(5)O2 s(61.07%)p0.59(36.04%)d0.05(2.89%) 0.000130500 - 2.237445726 Hartree
74 RY(6)O2 s(33.33%)p0.33(10.96%)d1.67(55.71%) 0.000058917 - 2.551803801 Hartree
75 RY(7)O2 s(54.33%)p0.07(3.98%)d0.77(41.70%) 0.000021123 - 3.109285446 Hartree
76 RY(8)O2 s(7.62%)p1.16(8.82%)d10.97(83.57%) 0.000010699 - 2.339641121 Hartree
77 RY(9)O2 s(0.00%)p1.00(2.56%)d38.13(97.44%) 0.000011005 - 1.861799249 Hartree
78 RY(10)O2 s(9.60%)p0.14(1.32%)d9.27(89.07%) 0.000004822 - 2.136780477 Hartree
79 RY(1)C3 s(1.47%)p65.18(95.72%)d1.91(2.81%) 0.006599785 - 0.977977323 Hartree
80 RY(2)C3 s(0.04%)p99.99(85.15%)d99.99(14.82%) 0.003937653 - 1.245674190 Hartree
81 RY(3)C3 s(0.00%)p1.00(0.48%)d99.99(99.52%) 0.002075405 - 1.977720336 Hartree
82 RY(4)C3 s(50.13%)p0.02(1.05%)d0.97(48.82%) 0.001586895 - 1.850927882 Hartree
83 RY(5)C3 s(0.00%)p1.00(0.82%)d99.99(99.18%) 0.000782684 - 1.900222761 Hartree
84 RY(6)C3 s(0.00%)p1.00(98.75%)d0.01(1.25%) 0.000367978 - 0.654650699 Hartree
85 RY(7)C3 s(26.69%)p0.41(10.82%)d2.34(62.49%) 0.000233323 - 1.921082710 Hartree
86 RY(8)C3 s(59.99%)p0.07(4.15%)d0.60(35.86%) 0.000120566 - 2.742383971 Hartree
87 RY(9)C3 s(54.66%)p0.05(2.86%)d0.78(42.49%) 0.000045489 - 3.261164884 Hartree
88 RY(10)C3 s(7.23%)p0.05(0.35%)d12.79(92.43%) 0.000003464 - 2.357005403 Hartree
89 RY(1)C4 s(0.06%)p99.99(94.48%)d86.90(5.46%) 0.004654499 - 1.228146189 Hartree
90 RY(2)C4 s(0.03%)p99.99(98.17%)d56.54(1.80%) 0.002980518 - 0.773933112 Hartree
91 RY(3)C4 s(0.00%)p1.00(96.97%)d0.03(3.03%) 0.000630364 - 0.634699005 Hartree
92 RY(4)C4 s(0.00%)p1.00(0.24%)d99.99(99.76%) 0.000461934 - 1.930477213 Hartree
93 RY(5)C4 s(96.35%)p0.00(0.05%)d0.04(3.60%) 0.000310006 - 1.132655459 Hartree
94 RY(6)C4 s(3.64%)p0.44(1.59%)d26.00(94.77%) 0.000095334 - 2.299766434 Hartree
95 RY(7)C4 s(96.97%)p0.00(0.01%)d0.03(3.02%) 0.000047375 - 4.180085040 Hartree
96 RY(8)C4 s(0.00%)p1.00(2.84%)d34.21(97.16%) 0.000025638 - 1.777603108 Hartree
97 RY(9)C4 s(1.87%)p2.96(5.53%)d49.51(92.60%) 0.000014613 - 2.185554041 Hartree
98 RY(10)C4 s(1.13%)p0.27(0.31%)d87.22(98.56%) 0.000002629 - 2.346801103 Hartree
99 RY(1)C5 s(0.02%)p99.99(93.33%)d99.99(6.65%) 0.004684688 - 1.277746989 Hartree
100 RY(2)C5 s(0.19%)p99.99(97.66%)d11.34(2.15%) 0.002269793 - 0.774806499 Hartree
101 RY(3)C5 s(0.00%)p1.00(4.58%)d20.85(95.42%) 0.000797923 - 1.875361913 Hartree
102 RY(4)C5 s(0.00%)p1.00(86.76%)d0.15(13.24%) 0.000335244 - 0.743324107 Hartree
103 RY(5)C5 s(83.02%)p0.01(0.89%)d0.19(16.09%) 0.000131085 - 1.274695354 Hartree
104 RY(6)C5 s(21.23%)p0.07(1.56%)d3.64(77.20%) 0.000084529 - 2.200998898 Hartree
105 RY(7)C5 s(83.97%)p0.01(0.95%)d0.18(15.09%) 0.000039665 - 3.875490020 Hartree
106 RY(8)C5 s(0.00%)p1.00(8.71%)d10.48(91.29%) 0.000011374 - 1.718851287 Hartree
107 RY(9)C5 s(8.72%)p0.62(5.44%)d9.85(85.84%) 0.000011263 - 2.419416063 Hartree
108 RY(10)C5 s(2.93%)p0.10(0.29%)d32.99(96.77%) 0.000006609 - 2.356050855 Hartree
109 RY(1)C6 s(2.53%)p36.96(93.67%)d1.50(3.80%) 0.005475253 - 1.287504775 Hartree
110 RY(2)C6 s(0.04%)p99.99(94.47%)d99.99(5.49%) 0.004131299 - 1.219204145 Hartree
111 RY(3)C6 s(0.00%)p1.00(74.90%)d0.34(25.10%) 0.000664366 - 1.000786352 Hartree
112 RY(4)C6 s(0.00%)p1.00(24.80%)d3.03(75.20%) 0.000601578 - 1.622868684 Hartree
113 RY(5)C6 s(83.65%)p0.01(0.71%)d0.19(15.64%) 0.000589175 - 1.331055032 Hartree
114 RY(6)C6 s(0.00%)p1.00(0.31%)d99.99(99.69%) 0.000272629 - 1.891332727 Hartree
115 RY(7)C6 s(28.40%)p0.12(3.31%)d2.40(68.29%) 0.000137983 - 2.891206409 Hartree
116 RY(8)C6 s(59.78%)p0.04(2.15%)d0.64(38.07%) 0.000082180 - 3.091405102 Hartree
117 RY(9)C6 s(21.45%)p0.27(5.73%)d3.39(72.81%) 0.000026256 - 2.681050828 Hartree
118 RY(10)C6 s(4.20%)p0.01(0.04%)d22.80(95.76%) 0.000003648 - 2.335349188 Hartree
119 RY(1)C7 s(0.03%)p99.99(95.35%)d99.99(4.63%) 0.005541959 - 1.192482098 Hartree
120 RY(2)C7 s(0.12%)p99.99(97.37%)d20.77(2.51%) 0.003461286 - 0.825109211 Hartree
121 RY(3)C7 s(0.00%)p1.00(17.47%)d4.72(82.53%) 0.000885576 - 1.704422554 Hartree
122 RY(4)C7 s(0.00%)p1.00(71.43%)d0.40(28.57%) 0.000305205 - 0.943108317 Hartree
123 RY(5)C7 s(86.45%)p0.01(0.45%)d0.15(13.10%) 0.000236591 - 1.218246783 Hartree
124 RY(6)C7 s(14.51%)p0.05(0.72%)d5.84(84.76%) 0.000075090 - 2.221214592 Hartree
125 RY(7)C7 s(87.72%)p0.01(0.74%)d0.13(11.54%) 0.000042169 - 3.963241542 Hartree
126 RY(8)C7 s(6.22%)p0.88(5.49%)d14.18(88.29%) 0.000030025 - 2.412483702 Hartree
127 RY(9)C7 s(0.00%)p1.00(11.14%)d7.97(88.86%) 0.000004138 - 1.698873098 Hartree
128 RY(10)C7 s(5.00%)p0.00(0.02%)d18.99(94.98%) 0.000003815 - 2.364727640 Hartree
129 RY(1)C8 s(0.13%)p99.99(92.14%)d60.80(7.73%) 0.003630410 - 1.269080679 Hartree
130 RY(2)C8 s(0.05%)p99.99(98.97%)d18.33(0.97%) 0.002270685 - 0.838338740 Hartree
131 RY(3)C8 s(0.00%)p1.00(95.46%)d0.05(4.54%) 0.000600060 - 0.656382794 Hartree
132 RY(4)C8 s(0.00%)p1.00(0.46%)d99.99(99.54%) 0.000494650 - 1.921120813 Hartree
133 RY(5)C8 s(88.05%)p0.00(0.20%)d0.13(11.76%) 0.000267319 - 1.217330686 Hartree
134 RY(6)C8 s(25.19%)p0.05(1.31%)d2.92(73.51%) 0.000080494 - 2.621330886 Hartree
135 RY(7)C8 s(51.00%)p0.03(1.70%)d0.93(47.31%) 0.000051235 - 3.162099162 Hartree
136 RY(8)C8 s(33.45%)p0.17(5.68%)d1.82(60.87%) 0.000022988 - 2.811137154 Hartree
137 RY(9)C8 s(0.00%)p1.00(4.12%)d23.25(95.88%) 0.000020894 - 1.764167976 Hartree
138 RY(10)C8 s(2.22%)p0.06(0.13%)d44.07(97.65%) 0.000001990 - 2.337708880 Hartree
139 RY(1)H9 s(100.00%) 0.000770867 - 0.640150283 Hartree
140 RY(1)H10 s(100.00%) 0.002157680 - 0.588494543 Hartree
141 RY(1)C11 s(12.43%)p6.93(86.11%)d0.12(1.46%) 0.012334432 - 0.794681534 Hartree
142 RY(2)C11 s(24.85%)p0.24(5.92%)d2.79(69.24%) 0.004376892 - 1.999729732 Hartree
143 RY(3)C11 s(14.89%)p5.04(75.01%)d0.68(10.10%) 0.002100912 - 1.038011518 Hartree
144 RY(4)C11 s(0.00%)p1.00(3.37%)d28.67(96.63%) 0.001529151 - 2.007982375 Hartree
145 RY(5)C11 s(43.94%)p0.55(24.36%)d0.72(31.70%) 0.000212581 - 1.311576310 Hartree
146 RY(6)C11 s(0.00%)p1.00(94.77%)d0.06(5.23%) 0.000128736 - 0.628979454 Hartree
147 RY(7)C11 s(91.28%)p0.03(2.55%)d0.07(6.17%) 0.000080649 - 3.832881723 Hartree
148 RY(8)C11 s(0.00%)p1.00(2.09%)d46.86(97.91%) 0.000007530 - 1.783010713 Hartree
149 RY(9)C11 s(7.30%)p0.83(6.04%)d11.88(86.66%) 0.000002170 - 2.229608987 Hartree
150 RY(10)C11 s(5.22%)p0.09(0.44%)d18.08(94.34%) 0.000001405 - 2.178585725 Hartree
151 RY(1)O12 s(0.44%)p99.99(99.02%)d1.25(0.54%) 0.002814416 - 1.131341829 Hartree
152 RY(2)O12 s(0.00%)p1.00(95.67%)d0.05(4.33%) 0.000522795 - 1.000157528 Hartree
153 RY(3)O12 s(55.29%)p0.58(32.23%)d0.23(12.48%) 0.000245062 - 1.766161356 Hartree
154 RY(4)O12 s(75.02%)p0.01(0.82%)d0.32(24.16%) 0.000039373 - 3.008517073 Hartree
155 RY(5)O12 s(34.51%)p0.98(33.76%)d0.92(31.73%) 0.000014655 - 1.493222685 Hartree
156 RY(6)O12 s(15.94%)p0.62(9.85%)d4.66(74.21%) 0.000003508 - 2.082130724 Hartree
157 RY(7)O12 s(0.00%)p1.00(3.78%)d25.43(96.22%) 0.000002462 - 1.849997907 Hartree
158 RY(8)O12 s(9.79%)p2.13(20.89%)d7.08(69.32%) 0.000000471 - 2.841166092 Hartree
159 RY(9)O12 s(0.00%)p1.00(0.80%)d99.99(99.20%) 0.000000201 - 1.950706508 Hartree
160 RY(10)O12 s(9.02%)p0.44(3.94%)d9.65(87.04%) 0.000000594 - 1.921071467 Hartree
161 RY(1)H13 s(100.00%) 0.003045799 - 0.637821934 Hartree
162 RY(1)H14 s(100.00%) 0.001201847 - 0.588800190 Hartree
163 RY(1)H15 s(100.00%) 0.001154166 - 0.582176481 Hartree
164 RY(1)H16 s(100.00%) 0.000391245 - 0.605990340 Hartree
165 RY(1)H17 s(100.00%) 0.001440770 - 0.658461623 Hartree
166 RY(1)H18 s(100.00%) 0.001440770 - 0.658461623 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 301 1.999994027 - -10.241520927 Hartree
2 CR(1)O2 302 1.999997750 - -19.192736662 Hartree
3 CR(1)C3 303 1.999995551 - -10.267465350 Hartree
4 CR(1)C4 304 1.999996263 - -10.197385522 Hartree
5 CR(1)C5 305 1.999996342 - -10.207896844 Hartree
6 CR(1)C6 306 1.999996643 - -10.197590200 Hartree
7 CR(1)C7 307 1.999996294 - -10.206491959 Hartree
8 CR(1)C8 308 1.999996294 - -10.200180948 Hartree
9 CR(1)C11 309 1.999996033 - -10.273384950 Hartree
10 CR(1)O12 310 1.999998019 - -19.143045126 Hartree
11 LP(1)O2 311 1.964773027 - -0.486437239 Hartree
12 LP(2)O2 312 1.819294951 - -0.317490702 Hartree
13 LP(1)O12 313 1.984016359 - -0.564023060 Hartree
14 LP(2)O12 314 1.891377538 - -0.263655475 Hartree
15 BD(1)C1-O2 315, 316 1.992492050 - -0.728697519 Hartree
16 BD(1)C1-H16 317, 318 1.991079163 - -0.498294140 Hartree
17 BD(1)C1-H17 319, 320 1.995533485 - -0.501524603 Hartree
18 BD(1)C1-H18 321, 322 1.995533485 - -0.501524603 Hartree
19 BD(1)O2-C3 323, 324 1.992548433 - -0.809525626 Hartree
20 BD(1)C3-C4 325, 326 1.976238541 - -0.604670431 Hartree
21 BD(1)C3-C8 327, 328 1.981969718 - -0.611498074 Hartree
22 BD(2)C3-C8 329, 330 1.608647100 - -0.260551476 Hartree
23 BD(1)C4-C5 331, 332 1.978396762 - -0.598417064 Hartree
24 BD(2)C4-C5 333, 334 1.704119689 - -0.257788835 Hartree
25 BD(1)C4-H15 335, 336 1.980227934 - -0.489021720 Hartree
26 BD(1)C5-C6 337, 338 1.976995190 - -0.589444645 Hartree
27 BD(1)C5-H14 339, 340 1.981172253 - -0.492247816 Hartree
28 BD(1)C6-C7 341, 342 1.975819392 - -0.588718546 Hartree
29 BD(2)C6-C7 343, 344 1.620688500 - -0.248589891 Hartree
30 BD(1)C6-C11 345, 346 1.984487627 - -0.585935216 Hartree
31 BD(1)C7-C8 347, 348 1.976999254 - -0.596668654 Hartree
32 BD(1)C7-H10 349, 350 1.981202567 - -0.487873695 Hartree
33 BD(1)C8-H9 351, 352 1.979244913 - -0.494939716 Hartree
34 BD(1)C11-O12 353, 354 1.996888566 - -0.894392311 Hartree
35 BD(2)C11-O12 355, 356 1.981783521 - -0.373856284 Hartree
36 BD(1)C11-H13 357, 358 1.988369224 - -0.506245950 Hartree
37 BD*(1)C1-O2 0.008067829 - 0.275526687 Hartree
38 BD*(1)C1-H16 0.006641637 - 0.464306419 Hartree
39 BD*(1)C1-H17 0.016551993 - 0.439900270 Hartree
40 BD*(1)C1-H18 0.016551993 - 0.439900270 Hartree
41 BD*(1)O2-C3 0.027439889 - 0.378435852 Hartree
42 BD*(1)C3-C4 0.022096992 - 0.546443736 Hartree
43 BD*(1)C3-C8 0.028426552 - 0.542763281 Hartree
44 BD*(2)C3-C8 0.395851049 β 0.016807703 Hartree
45 BD*(1)C4-C5 0.010680284 β 0.592374746 Hartree
46 BD*(2)C4-C5 0.289187912 β 0.030233627 Hartree
47 BD*(1)C4-H15 0.011869239 β 0.477089656 Hartree
48 BD*(1)C5-C6 0.020824836 β 0.563308988 Hartree
49 BD*(1)C5-H14 0.013483435 β 0.473417906 Hartree
50 BD*(1)C6-C7 0.022757394 β 0.568014688 Hartree
51 BD*(2)C6-C7 0.396922661 β 0.028375901 Hartree
52 BD*(1)C6-C11 0.055840660 β 0.470594332 Hartree
53 BD*(1)C7-C8 0.011511116 β 0.590237025 Hartree
54 BD*(1)C7-H10 0.014726897 β 0.481499089 Hartree
55 BD*(1)C8-H9 0.012467991 β 0.477961810 Hartree
56 BD*(1)C11-O12 0.003257616 β 0.591267900 Hartree
57 BD*(2)C11-O12 0.146760438 β 0.008673102 Hartree
58 BD*(1)C11-H13 0.057607755 β 0.415746033 Hartree
59 RY(1)C1 359 0.002071902 β 1.108244816 Hartree
60 RY(2)C1 360 0.001541305 β 0.741848868 Hartree
61 RY(3)C1 361 0.001152897 β 1.994563316 Hartree
62 RY(4)C1 362 0.000279903 β 1.786504665 Hartree
63 RY(5)C1 363 0.000237508 β 0.605414388 Hartree
64 RY(6)C1 364 0.000028137 β 2.079422583 Hartree
65 RY(7)C1 365 0.000004991 β 3.065068275 Hartree
66 RY(8)C1 366 0.000002099 β 1.224432305 Hartree
67 RY(9)C1 367 0.000001046 β 1.917190296 Hartree
68 RY(10)C1 368 0.000000226 β 2.908315416 Hartree
69 RY(1)O2 369 0.002713531 β 1.132819099 Hartree
70 RY(2)O2 370 0.002186757 β 1.045177431 Hartree
71 RY(3)O2 371 0.000566010 β 1.912512465 Hartree
72 RY(4)O2 372 0.000207591 β 1.955468560 Hartree
73 RY(5)O2 373 0.000130500 β 2.237445726 Hartree
74 RY(6)O2 374 0.000058917 β 2.551803801 Hartree
75 RY(7)O2 375 0.000021123 β 3.109285446 Hartree
76 RY(8)O2 376 0.000010699 β 2.339641121 Hartree
77 RY(9)O2 377 0.000011005 β 1.861799249 Hartree
78 RY(10)O2 378 0.000004822 β 2.136780477 Hartree
79 RY(1)C3 379 0.006599785 β 0.977977323 Hartree
80 RY(2)C3 380 0.003937653 β 1.245674190 Hartree
81 RY(3)C3 381 0.002075405 β 1.977720336 Hartree
82 RY(4)C3 382 0.001586895 β 1.850927882 Hartree
83 RY(5)C3 383 0.000782684 β 1.900222761 Hartree
84 RY(6)C3 384 0.000367978 β 0.654650699 Hartree
85 RY(7)C3 385 0.000233323 β 1.921082710 Hartree
86 RY(8)C3 386 0.000120566 β 2.742383971 Hartree
87 RY(9)C3 387 0.000045489 β 3.261164884 Hartree
88 RY(10)C3 388 0.000003464 β 2.357005403 Hartree
89 RY(1)C4 389 0.004654499 β 1.228146189 Hartree
90 RY(2)C4 390 0.002980518 β 0.773933112 Hartree
91 RY(3)C4 391 0.000630364 β 0.634699005 Hartree
92 RY(4)C4 392 0.000461934 β 1.930477213 Hartree
93 RY(5)C4 393 0.000310006 β 1.132655459 Hartree
94 RY(6)C4 394 0.000095334 β 2.299766434 Hartree
95 RY(7)C4 395 0.000047375 β 4.180085040 Hartree
96 RY(8)C4 396 0.000025638 β 1.777603108 Hartree
97 RY(9)C4 397 0.000014613 β 2.185554041 Hartree
98 RY(10)C4 398 0.000002629 β 2.346801103 Hartree
99 RY(1)C5 399 0.004684688 β 1.277746989 Hartree
100 RY(2)C5 400 0.002269793 β 0.774806499 Hartree
101 RY(3)C5 401 0.000797923 β 1.875361913 Hartree
102 RY(4)C5 402 0.000335244 β 0.743324107 Hartree
103 RY(5)C5 403 0.000131085 β 1.274695354 Hartree
104 RY(6)C5 404 0.000084529 β 2.200998898 Hartree
105 RY(7)C5 405 0.000039665 β 3.875490020 Hartree
106 RY(8)C5 406 0.000011374 β 1.718851287 Hartree
107 RY(9)C5 407 0.000011263 β 2.419416063 Hartree
108 RY(10)C5 408 0.000006609 β 2.356050855 Hartree
109 RY(1)C6 409 0.005475253 β 1.287504775 Hartree
110 RY(2)C6 410 0.004131299 β 1.219204145 Hartree
111 RY(3)C6 411 0.000664366 β 1.000786352 Hartree
112 RY(4)C6 412 0.000601578 β 1.622868684 Hartree
113 RY(5)C6 413 0.000589175 β 1.331055032 Hartree
114 RY(6)C6 414 0.000272629 β 1.891332727 Hartree
115 RY(7)C6 415 0.000137983 β 2.891206409 Hartree
116 RY(8)C6 416 0.000082180 β 3.091405102 Hartree
117 RY(9)C6 417 0.000026256 β 2.681050828 Hartree
118 RY(10)C6 418 0.000003648 β 2.335349188 Hartree
119 RY(1)C7 419 0.005541959 β 1.192482098 Hartree
120 RY(2)C7 420 0.003461286 β 0.825109211 Hartree
121 RY(3)C7 421 0.000885576 β 1.704422554 Hartree
122 RY(4)C7 422 0.000305205 β 0.943108317 Hartree
123 RY(5)C7 423 0.000236591 β 1.218246783 Hartree
124 RY(6)C7 424 0.000075090 β 2.221214592 Hartree
125 RY(7)C7 425 0.000042169 β 3.963241542 Hartree
126 RY(8)C7 426 0.000030025 β 2.412483702 Hartree
127 RY(9)C7 427 0.000004138 β 1.698873098 Hartree
128 RY(10)C7 428 0.000003815 β 2.364727640 Hartree
129 RY(1)C8 429 0.003630410 β 1.269080679 Hartree
130 RY(2)C8 430 0.002270685 β 0.838338740 Hartree
131 RY(3)C8 431 0.000600060 β 0.656382794 Hartree
132 RY(4)C8 432 0.000494650 β 1.921120813 Hartree
133 RY(5)C8 433 0.000267319 β 1.217330686 Hartree
134 RY(6)C8 434 0.000080494 β 2.621330886 Hartree
135 RY(7)C8 435 0.000051235 β 3.162099162 Hartree
136 RY(8)C8 436 0.000022988 β 2.811137154 Hartree
137 RY(9)C8 437 0.000020894 β 1.764167976 Hartree
138 RY(10)C8 438 0.000001990 β 2.337708880 Hartree
139 RY(1)H9 439 0.000770867 β 0.640150283 Hartree
140 RY(1)H10 440 0.002157680 β 0.588494543 Hartree
141 RY(1)C11 441 0.012334432 β 0.794681534 Hartree
142 RY(2)C11 442 0.004376892 β 1.999729732 Hartree
143 RY(3)C11 443 0.002100912 β 1.038011518 Hartree
144 RY(4)C11 444 0.001529151 β 2.007982375 Hartree
145 RY(5)C11 445 0.000212581 β 1.311576310 Hartree
146 RY(6)C11 446 0.000128736 β 0.628979454 Hartree
147 RY(7)C11 447 0.000080649 β 3.832881723 Hartree
148 RY(8)C11 448 0.000007530 β 1.783010713 Hartree
149 RY(9)C11 449 0.000002170 β 2.229608987 Hartree
150 RY(10)C11 450 0.000001405 β 2.178585725 Hartree
151 RY(1)O12 451 0.002814416 β 1.131341829 Hartree
152 RY(2)O12 452 0.000522795 β 1.000157528 Hartree
153 RY(3)O12 453 0.000245062 β 1.766161356 Hartree
154 RY(4)O12 454 0.000039373 β 3.008517073 Hartree
155 RY(5)O12 455 0.000014655 β 1.493222685 Hartree
156 RY(6)O12 456 0.000003508 β 2.082130724 Hartree
157 RY(7)O12 457 0.000002462 β 1.849997907 Hartree
158 RY(8)O12 458 0.000000471 β 2.841166092 Hartree
159 RY(9)O12 459 0.000000201 β 1.950706508 Hartree
160 RY(10)O12 460 0.000000594 β 1.921071467 Hartree
161 RY(1)H13 461 0.003045799 β 0.637821934 Hartree
162 RY(1)H14 462 0.001201847 β 0.588800190 Hartree
163 RY(1)H15 463 0.001154166 β 0.582176481 Hartree
164 RY(1)H16 464 0.000391245 β 0.605990340 Hartree
165 RY(1)H17 465 0.001440770 β 0.658461623 Hartree
166 RY(1)H18 466 0.001440770 β 0.658461623 Hartree

Quote

THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS