WebMO Job Summary

556238: C6H10O hexa-2,4-dien-1-ol gauche, 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) Geom=Connectivity
Stoichiometry C6H10O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -309.826847875 Hartree
Dipole Moment 1.2590 Debye
Server batch (569301)
CPU time 125.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.7334539 0.29131666481
b 0.9119752 0.03042021824
c 0.8510252 0.02838714508

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.13804 Ha
2 - 2 - -10.23161 Ha
3 - 2 - -10.18656 Ha
4 - 2 - -10.18651 Ha
5 - 2 - -10.18214 Ha
6 - 2 - -10.18156 Ha
7 - 2 - -10.18093 Ha
8 - 2 - -1.00905 Ha
9 - 2 - -0.80682 Ha
10 - 2 - -0.76443 Ha
11 - 2 - -0.70318 Ha
12 - 2 - -0.64174 Ha
13 - 2 - -0.58014 Ha
14 - 2 - -0.5284 Ha
15 - 2 - -0.50149 Ha
16 - 2 - -0.47511 Ha
17 - 2 - -0.44757 Ha
18 - 2 - -0.41914 Ha
19 - 2 - -0.40952 Ha
20 - 2 - -0.40038 Ha
21 - 2 - -0.38018 Ha
22 - 2 - -0.35545 Ha
23 - 2 - -0.34566 Ha
24 - 2 - -0.32587 Ha
25 - 2 - -0.29664 Ha
26 - 2 - -0.2647 Ha
27 - 2 - -0.21575 Ha
28 - 0 - -0.01892 Ha
29 - 0 - 0.07325 Ha
30 - 0 - 0.09417 Ha
31 - 0 - 0.11544 Ha
32 - 0 - 0.11963 Ha
33 - 0 - 0.13493 Ha
34 - 0 - 0.15012 Ha
35 - 0 - 0.15431 Ha
36 - 0 - 0.17401 Ha
37 - 0 - 0.17787 Ha
38 - 0 - 0.19717 Ha
39 - 0 - 0.21185 Ha
40 - 0 - 0.22278 Ha
41 - 0 - 0.25755 Ha
42 - 0 - 0.28336 Ha
43 - 0 - 0.36345 Ha
44 - 0 - 0.36916 Ha
45 - 0 - 0.46635 Ha
46 - 0 - 0.48792 Ha
47 - 0 - 0.5179 Ha
48 - 0 - 0.53204 Ha
49 - 0 - 0.54367 Ha
50 - 0 - 0.5772 Ha
51 - 0 - 0.58793 Ha
52 - 0 - 0.59432 Ha
53 - 0 - 0.62203 Ha
54 - 0 - 0.6492 Ha
55 - 0 - 0.66462 Ha
56 - 0 - 0.67522 Ha
57 - 0 - 0.71584 Ha
58 - 0 - 0.72533 Ha
59 - 0 - 0.74493 Ha
60 - 0 - 0.76951 Ha
61 - 0 - 0.77626 Ha
62 - 0 - 0.8173 Ha
63 - 0 - 0.83758 Ha
64 - 0 - 0.86144 Ha
65 - 0 - 0.87543 Ha
66 - 0 - 0.88621 Ha
67 - 0 - 0.89423 Ha
68 - 0 - 0.9076 Ha
69 - 0 - 0.92323 Ha
70 - 0 - 0.93105 Ha
71 - 0 - 0.95541 Ha
72 - 0 - 0.97874 Ha
73 - 0 - 0.9905 Ha
74 - 0 - 0.99963 Ha
75 - 0 - 1.03411 Ha
76 - 0 - 1.10116 Ha
77 - 0 - 1.16012 Ha
78 - 0 - 1.18801 Ha
79 - 0 - 1.24521 Ha
80 - 0 - 1.25024 Ha
81 - 0 - 1.31337 Ha
82 - 0 - 1.37951 Ha
83 - 0 - 1.43336 Ha
84 - 0 - 1.44043 Ha
85 - 0 - 1.50974 Ha
86 - 0 - 1.58161 Ha
87 - 0 - 1.62181 Ha
88 - 0 - 1.63633 Ha
89 - 0 - 1.66471 Ha
90 - 0 - 1.76135 Ha
91 - 0 - 1.78799 Ha
92 - 0 - 1.8037 Ha
93 - 0 - 1.85166 Ha
94 - 0 - 1.89426 Ha
95 - 0 - 1.92934 Ha
96 - 0 - 1.96614 Ha
97 - 0 - 1.9796 Ha
98 - 0 - 2.04169 Ha
99 - 0 - 2.08056 Ha
100 - 0 - 2.10876 Ha
101 - 0 - 2.15913 Ha
102 - 0 - 2.17202 Ha
103 - 0 - 2.24056 Ha
104 - 0 - 2.27168 Ha
105 - 0 - 2.31763 Ha
106 - 0 - 2.35893 Ha
107 - 0 - 2.36223 Ha
108 - 0 - 2.39222 Ha
109 - 0 - 2.45857 Ha
110 - 0 - 2.47247 Ha
111 - 0 - 2.51947 Ha
112 - 0 - 2.54226 Ha
113 - 0 - 2.71081 Ha
114 - 0 - 2.72234 Ha
115 - 0 - 2.77783 Ha
116 - 0 - 2.86811 Ha
117 - 0 - 2.9461 Ha
118 - 0 - 3.12831 Ha
119 - 0 - 3.71284 Ha
120 - 0 - 4.09509 Ha
121 - 0 - 4.15128 Ha
122 - 0 - 4.20447 Ha
123 - 0 - 4.32605 Ha
124 - 0 - 4.40001 Ha
125 - 0 - 4.5184 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.70606  
2 C -0.18299  
3 C -0.26218  
4 C -0.23814  
5 C -0.22176  
6 C -0.12135  
7 O -0.75154  
8 H 0.46940  
9 H 0.20233  
10 H 0.19697  
11 H 0.22573  
12 H 0.22537  
13 H 0.22480  
14 H 0.22189  
15 H 0.24197  
16 H 0.24163  
17 H 0.23393  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994510 - -10.181528274 Hartree
2 C1 Val(2s) 1.111383429 - -0.184284813 Hartree
3 C1 Ryd(3s) 0.000290379 - 1.314478703 Hartree
4 C1 Ryd(4s) 0.000014701 - 4.183356073 Hartree
5 C1 Val(2p) 1.097849273 - -0.052978534 Hartree
6 C1 Ryd(3p) 0.000668581 - 0.538308165 Hartree
7 C1 Val(2p) 1.249632681 - -0.082354488 Hartree
8 C1 Ryd(3p) 0.002600444 - 0.668177629 Hartree
9 C1 Val(2p) 1.239291597 - -0.083788489 Hartree
10 C1 Ryd(3p) 0.000152268 - 0.628049162 Hartree
11 C1 Ryd(3d) 0.000721749 - 2.044636826 Hartree
12 C1 Ryd(3d) 0.000630149 - 1.894010599 Hartree
13 C1 Ryd(3d) 0.001123826 - 2.049997210 Hartree
14 C1 Ryd(3d) 0.000803556 - 2.164954118 Hartree
15 C1 Ryd(3d) 0.000907714 - 2.099598406 Hartree
16 C2 Cor(1s) 1.999996486 - -10.186444167 Hartree
17 C2 Val(2s) 0.976201496 - -0.098555088 Hartree
18 C2 Ryd(3s) 0.000922687 - 1.082950587 Hartree
19 C2 Ryd(4s) 0.000051830 - 4.143076274 Hartree
20 C2 Val(2p) 1.060674356 - -0.003376587 Hartree
21 C2 Ryd(3p) 0.003179299 - 0.891663396 Hartree
22 C2 Val(2p) 1.161561559 - -0.009958215 Hartree
23 C2 Ryd(3p) 0.003022990 - 0.826958212 Hartree
24 C2 Val(2p) 0.971898320 - -0.092623677 Hartree
25 C2 Ryd(3p) 0.001856319 - 0.626858464 Hartree
26 C2 Ryd(3d) 0.001202570 - 2.354391830 Hartree
27 C2 Ryd(3d) 0.000337617 - 1.893264600 Hartree
28 C2 Ryd(3d) 0.000578298 - 1.876308378 Hartree
29 C2 Ryd(3d) 0.000764176 - 2.341586304 Hartree
30 C2 Ryd(3d) 0.000739605 - 2.185577729 Hartree
31 C3 Cor(1s) 1.999996457 - -10.182153288 Hartree
32 C3 Val(2s) 0.968884779 - -0.085126709 Hartree
33 C3 Ryd(3s) 0.000900356 - 1.174604466 Hartree
34 C3 Ryd(4s) 0.000041746 - 4.048315148 Hartree
35 C3 Val(2p) 1.079968367 - 0.001067132 Hartree
36 C3 Ryd(3p) 0.003753578 - 0.847699105 Hartree
37 C3 Val(2p) 1.169983406 - -0.018592377 Hartree
38 C3 Ryd(3p) 0.004436599 - 0.933092739 Hartree
39 C3 Val(2p) 1.029093652 - -0.092503273 Hartree
40 C3 Ryd(3p) 0.001576665 - 0.635654223 Hartree
41 C3 Ryd(3d) 0.001102967 - 2.391673408 Hartree
42 C3 Ryd(3d) 0.000385329 - 1.916124178 Hartree
43 C3 Ryd(3d) 0.000510736 - 1.878907765 Hartree
44 C3 Ryd(3d) 0.000811450 - 2.361670153 Hartree
45 C3 Ryd(3d) 0.000738100 - 2.216916706 Hartree
46 C4 Cor(1s) 1.999996461 - -10.186487403 Hartree
47 C4 Val(2s) 0.970180193 - -0.087343529 Hartree
48 C4 Ryd(3s) 0.000874352 - 1.184191208 Hartree
49 C4 Ryd(4s) 0.000042663 - 4.036881250 Hartree
50 C4 Val(2p) 1.068430510 - 0.009101281 Hartree
51 C4 Ryd(3p) 0.003397407 - 0.792837502 Hartree
52 C4 Val(2p) 1.145689158 - -0.044465240 Hartree
53 C4 Ryd(3p) 0.005091646 - 0.933529199 Hartree
54 C4 Val(2p) 1.039649250 - -0.078198830 Hartree
55 C4 Ryd(3p) 0.001158923 - 0.697442111 Hartree
56 C4 Ryd(3d) 0.000774743 - 2.285286883 Hartree
57 C4 Ryd(3d) 0.000741411 - 2.049992784 Hartree
58 C4 Ryd(3d) 0.000711730 - 2.077398009 Hartree
59 C4 Ryd(3d) 0.000839856 - 2.307678291 Hartree
60 C4 Ryd(3d) 0.000563313 - 2.044642385 Hartree
61 C5 Cor(1s) 1.999996472 - -10.180932179 Hartree
62 C5 Val(2s) 0.982595498 - -0.098594166 Hartree
63 C5 Ryd(3s) 0.001294977 - 1.031700151 Hartree
64 C5 Ryd(4s) 0.000064995 - 4.213639521 Hartree
65 C5 Val(2p) 1.047560660 - 0.001624443 Hartree
66 C5 Ryd(3p) 0.003427042 - 0.815372806 Hartree
67 C5 Val(2p) 1.131671744 - -0.036978636 Hartree
68 C5 Ryd(3p) 0.003639238 - 0.876868314 Hartree
69 C5 Val(2p) 1.045473886 - -0.074317772 Hartree
70 C5 Ryd(3p) 0.002418257 - 0.708850276 Hartree
71 C5 Ryd(3d) 0.000733768 - 2.250205671 Hartree
72 C5 Ryd(3d) 0.000550949 - 2.039575608 Hartree
73 C5 Ryd(3d) 0.000875243 - 2.106708655 Hartree
74 C5 Ryd(3d) 0.000900548 - 2.270444218 Hartree
75 C5 Ryd(3d) 0.000554432 - 2.018745429 Hartree
76 C6 Cor(1s) 1.999994532 - -10.231576756 Hartree
77 C6 Val(2s) 1.030082771 - -0.174698541 Hartree
78 C6 Ryd(3s) 0.002488348 - 1.246778667 Hartree
79 C6 Ryd(4s) 0.000056496 - 4.261623597 Hartree
80 C6 Val(2p) 1.014952969 - -0.053862215 Hartree
81 C6 Ryd(3p) 0.000948973 - 0.574268635 Hartree
82 C6 Val(2p) 0.931752391 - -0.051878104 Hartree
83 C6 Ryd(3p) 0.003572573 - 0.671784567 Hartree
84 C6 Val(2p) 1.128518978 - -0.074610205 Hartree
85 C6 Ryd(3p) 0.001953691 - 0.734916456 Hartree
86 C6 Ryd(3d) 0.001000302 - 2.067102687 Hartree
87 C6 Ryd(3d) 0.001059366 - 1.983537903 Hartree
88 C6 Ryd(3d) 0.001638033 - 2.137150653 Hartree
89 C6 Ryd(3d) 0.001730639 - 2.255116489 Hartree
90 C6 Ryd(3d) 0.001597993 - 2.104364907 Hartree
91 O7 Cor(1s) 1.999997711 - -19.138001248 Hartree
92 O7 Val(2s) 1.700633132 - -0.719325211 Hartree
93 O7 Ryd(3s) 0.001554792 - 1.542007725 Hartree
94 O7 Ryd(4s) 0.000028257 - 3.637632425 Hartree
95 O7 Val(2p) 1.491744093 - -0.257486153 Hartree
96 O7 Ryd(3p) 0.001682278 - 1.224448759 Hartree
97 O7 Val(2p) 1.668011280 - -0.270923023 Hartree
98 O7 Ryd(3p) 0.001260582 - 1.055458076 Hartree
99 O7 Val(2p) 1.876472231 - -0.277529113 Hartree
100 O7 Ryd(3p) 0.001750483 - 1.044039728 Hartree
101 O7 Ryd(3d) 0.001452953 - 2.046886403 Hartree
102 O7 Ryd(3d) 0.000954037 - 1.891972082 Hartree
103 O7 Ryd(3d) 0.001923035 - 2.104507162 Hartree
104 O7 Ryd(3d) 0.002314657 - 2.283944629 Hartree
105 O7 Ryd(3d) 0.001758337 - 2.064919422 Hartree
106 H8 Val(1s) 0.528833138 - 0.148435255 Hartree
107 H8 Ryd(2s) 0.001770340 - 0.648728157 Hartree
108 H9 Val(1s) 0.795605983 - 0.076018181 Hartree
109 H9 Ryd(2s) 0.002066773 - 0.645566720 Hartree
110 H10 Val(1s) 0.800987634 - 0.082602668 Hartree
111 H10 Ryd(2s) 0.002039587 - 0.659849935 Hartree
112 H11 Val(1s) 0.772699069 - 0.111072921 Hartree
113 H11 Ryd(2s) 0.001569776 - 0.649082255 Hartree
114 H12 Val(1s) 0.773280965 - 0.101735751 Hartree
115 H12 Ryd(2s) 0.001352579 - 0.624454078 Hartree
116 H13 Val(1s) 0.773897560 - 0.103409282 Hartree
117 H13 Ryd(2s) 0.001297600 - 0.623094635 Hartree
118 H14 Val(1s) 0.776862906 - 0.107791489 Hartree
119 H14 Ryd(2s) 0.001246379 - 0.651282783 Hartree
120 H15 Val(1s) 0.756956120 - 0.096079319 Hartree
121 H15 Ryd(2s) 0.001072519 - 0.659574218 Hartree
122 H16 Val(1s) 0.757286435 - 0.097439011 Hartree
123 H16 Ryd(2s) 0.001087403 - 0.659378726 Hartree
124 H17 Val(1s) 0.765074788 - 0.100526063 Hartree
125 H17 Ryd(2s) 0.000990559 - 0.670021556 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994510 - -10.181528274 Hartree
2 CR(1)C2 s(100.00%) 1.999996486 - -10.186444167 Hartree
3 CR(1)C3 s(100.00%) 1.999996457 - -10.182153288 Hartree
4 CR(1)C4 s(100.00%) 1.999996461 - -10.186487403 Hartree
5 CR(1)C5 s(100.00%) 1.999996472 - -10.180932179 Hartree
6 CR(1)C6 s(100.00%) 1.999994532 - -10.231576756 Hartree
7 CR(1)O7 s(100.00%) 1.999997711 - -19.138001248 Hartree
8 LP(1)O7 s(51.10%)p0.96(48.83%)d0.00(0.07%) 1.985026668 - -0.510541053 Hartree
9 LP(2)O7 s(0.62%)p99.99(99.28%)d0.17(0.10%) 1.962570192 - -0.283904481 Hartree
10 BD(1)C1(C2) 1s(29.02%)p2.44(70.92%)d0.00(0.06%) 1.005508566 - -0.050064917 Hartree
11 BD(1)C2(C1) 2s(33.11%)p2.02(66.84%)d0.00(0.05%) 0.990746605 - -0.039093524 Hartree
12 BD(1)C1(H15) 1s(23.40%)p3.27(76.52%)d0.00(0.08%) 1.231543958 - -0.112335195 Hartree
13 BD(1)H15(C1) 15s(100.00%) 0.756954028 - 0.097048037 Hartree
14 BD(1)C1(H16) 1s(23.48%)p3.26(76.44%)d0.00(0.08%) 1.232874896 - -0.112086242 Hartree
15 BD(1)H16(C1) 16s(100.00%) 0.757284155 - 0.098450619 Hartree
16 BD(1)C1(H17) 1s(24.12%)p3.14(75.80%)d0.00(0.08%) 1.232692584 - -0.110493291 Hartree
17 BD(1)H17(C1) 17s(100.00%) 0.765073711 - 0.101213671 Hartree
18 BD(1)C2(C3) 2s(38.55%)p1.59(61.38%)d0.00(0.07%) 0.992797509 - 0.043864844 Hartree
19 BD(1)C3(C2) 3s(38.46%)p1.60(61.47%)d0.00(0.06%) 1.005842380 - 0.034118366 Hartree
20 BD(2)C2(C3) 2s(0.35%)p99.99(99.58%)d0.21(0.07%) 0.972371815 - -0.092543026 Hartree
21 BD(2)C3(C2) 3s(0.33%)p99.99(99.61%)d0.16(0.05%) 1.030344458 - -0.092673227 Hartree
22 BD(1)C2(H14) 2s(27.98%)p2.57(71.94%)d0.00(0.09%) 1.219165398 - -0.099261537 Hartree
23 BD(1)H14(C2) 14s(100.00%) 0.776856977 - 0.109332258 Hartree
24 BD(1)C3(C4) 3s(33.78%)p1.96(66.16%)d0.00(0.06%) 0.996291740 - -0.019115953 Hartree
25 BD(1)C4(C3) 4s(33.97%)p1.94(65.98%)d0.00(0.06%) 1.000389459 - -0.021373148 Hartree
26 BD(1)C3(H13) 3s(27.41%)p2.64(72.50%)d0.00(0.08%) 1.220399561 - -0.099966782 Hartree
27 BD(1)H13(C3) 13s(100.00%) 0.773892433 - 0.104817611 Hartree
28 BD(1)C4(C5) 4s(38.39%)p1.60(61.54%)d0.00(0.06%) 1.006743676 - 0.032819797 Hartree
29 BD(1)C5(C4) 5s(38.77%)p1.58(61.16%)d0.00(0.07%) 0.991496940 - 0.043813404 Hartree
30 BD(2)C4(C5) 4s(0.36%)p99.99(99.58%)d0.16(0.06%) 1.000580729 - -0.093177029 Hartree
31 BD(2)C5(C4) 5s(0.35%)p99.99(99.58%)d0.20(0.07%) 0.996019596 - -0.091198360 Hartree
32 BD(1)C4(H12) 4s(27.26%)p2.67(72.66%)d0.00(0.08%) 1.220926368 - -0.101910939 Hartree
33 BD(1)H12(C4) 12s(100.00%) 0.773275290 - 0.103218297 Hartree
34 BD(1)C5(C6) 5s(32.42%)p2.08(67.52%)d0.00(0.06%) 1.001284700 - -0.043226064 Hartree
35 BD(1)C6(C5) 6s(29.47%)p2.39(70.47%)d0.00(0.07%) 1.000971268 - -0.052867047 Hartree
36 BD(1)C5(H11) 5s(28.45%)p2.51(71.47%)d0.00(0.08%) 1.223359656 - -0.099598875 Hartree
37 BD(1)H11(C5) 11s(100.00%) 0.772690267 - 0.112953459 Hartree
38 BD(1)C6(O7) 6s(20.46%)p3.88(79.36%)d0.01(0.18%) 0.681102306 - -0.035079585 Hartree
39 BD(1)O7(C6) 7s(28.83%)p2.46(71.03%)d0.00(0.14%) 1.334609551 - -0.367154576 Hartree
40 BD(1)C6(H9) 6s(24.72%)p3.04(75.18%)d0.00(0.10%) 1.214096778 - -0.120776305 Hartree
41 BD(1)H9(C6) 9s(100.00%) 0.795580188 - 0.079237575 Hartree
42 BD(1)C6(H10) 6s(25.53%)p2.91(74.38%)d0.00(0.10%) 1.216035607 - -0.118746981 Hartree
43 BD(1)H10(C6) 10s(100.00%) 0.800959745 - 0.085915542 Hartree
44 BD(1)O7(H8) 7s(19.45%)p4.13(80.35%)d0.01(0.20%) 1.466008595 - -0.364023756 Hartree
45 BD(1)H8(O7) 8s(100.00%) 0.528826717 - 0.150782509 Hartree
46 RY(1)C1 s(0.29%)p99.99(93.44%)d21.99(6.28%) 0.002570958 - 0.769226123 Hartree
47 RY(2)C1 s(0.36%)p60.65(21.71%)d99.99(77.93%) 0.000567307 - 1.774597566 Hartree
48 RY(3)C1 s(16.78%)p4.67(78.32%)d0.29(4.90%) 0.000262471 - 0.765735207 Hartree
49 RY(4)C1 s(61.45%)p0.03(1.57%)d0.60(36.98%) 0.000024482 - 2.832155129 Hartree
50 RY(5)C1 s(12.21%)p5.54(67.62%)d1.65(20.17%) 0.000017045 - 0.956019902 Hartree
51 RY(6)C1 s(54.98%)p0.38(20.90%)d0.44(24.12%) 0.000005068 - 1.430459571 Hartree
52 RY(7)C1 s(15.81%)p0.24(3.74%)d5.09(80.46%) 0.000002346 - 2.451134287 Hartree
53 RY(8)C1 s(28.96%)p0.19(5.46%)d2.26(65.58%) 0.000000526 - 2.655277030 Hartree
54 RY(9)C1 s(5.21%)p0.76(3.96%)d17.42(90.83%) 0.000000015 - 1.953402777 Hartree
55 RY(10)C1 s(3.95%)p0.91(3.60%)d23.43(92.45%) 0.000000124 - 1.979132621 Hartree
56 RY(1)C2 s(2.38%)p37.68(89.81%)d3.27(7.80%) 0.003904975 - 1.163454394 Hartree
57 RY(2)C2 s(3.03%)p30.16(91.40%)d1.84(5.57%) 0.001961281 - 0.782882413 Hartree
58 RY(3)C2 s(2.43%)p34.47(83.61%)d5.76(13.97%) 0.001584504 - 0.836270574 Hartree
59 RY(4)C2 s(31.93%)p0.14(4.56%)d1.99(63.51%) 0.000224552 - 1.955484181 Hartree
60 RY(5)C2 s(13.47%)p0.84(11.32%)d5.58(75.21%) 0.000127080 - 1.768817229 Hartree
61 RY(6)C2 s(48.94%)p0.05(2.29%)d1.00(48.78%) 0.000094147 - 2.721379975 Hartree
62 RY(7)C2 s(28.51%)p0.46(13.15%)d2.05(58.34%) 0.000010497 - 1.727006709 Hartree
63 RY(8)C2 s(1.51%)p0.04(0.05%)d65.10(98.43%) 0.000001523 - 1.933564998 Hartree
64 RY(9)C2 s(61.29%)p0.05(3.31%)d0.58(35.40%) 0.000000373 - 3.193220412 Hartree
65 RY(10)C2 s(6.52%)p0.12(0.78%)d14.22(92.71%) 0.000000862 - 2.123074565 Hartree
66 RY(1)C3 s(0.64%)p99.99(93.95%)d8.40(5.40%) 0.005351633 - 1.147775668 Hartree
67 RY(2)C3 s(2.12%)p44.14(93.43%)d2.11(4.46%) 0.002576269 - 0.798548334 Hartree
68 RY(3)C3 s(0.37%)p99.99(60.50%)d99.99(39.13%) 0.000919726 - 1.191931195 Hartree
69 RY(4)C3 s(14.70%)p1.59(23.36%)d4.22(61.94%) 0.000226180 - 1.810764201 Hartree
70 RY(5)C3 s(78.06%)p0.09(6.69%)d0.20(15.26%) 0.000122694 - 1.211509286 Hartree
71 RY(6)C3 s(7.71%)p1.84(14.20%)d10.13(78.10%) 0.000065566 - 2.014511525 Hartree
72 RY(7)C3 s(82.84%)p0.03(2.54%)d0.18(14.63%) 0.000039256 - 3.670007642 Hartree
73 RY(8)C3 s(8.45%)p0.53(4.51%)d10.31(87.04%) 0.000007024 - 2.491049286 Hartree
74 RY(9)C3 s(2.96%)p0.16(0.48%)d32.57(96.55%) 0.000000545 - 1.857647368 Hartree
75 RY(10)C3 s(2.18%)p0.27(0.59%)d44.53(97.23%) 0.000000698 - 2.193395754 Hartree
76 RY(1)C4 s(0.59%)p99.99(94.43%)d8.47(4.98%) 0.005521858 - 1.140263328 Hartree
77 RY(2)C4 s(2.88%)p32.00(92.24%)d1.69(4.88%) 0.002548753 - 0.814671044 Hartree
78 RY(3)C4 s(0.01%)p99.99(53.13%)d99.99(46.86%) 0.000951335 - 1.302724435 Hartree
79 RY(4)C4 s(4.23%)p7.14(30.20%)d15.49(65.57%) 0.000240668 - 1.810241231 Hartree
80 RY(5)C4 s(88.31%)p0.06(5.30%)d0.07(6.40%) 0.000149086 - 1.166097857 Hartree
81 RY(6)C4 s(45.62%)p0.14(6.28%)d1.05(48.10%) 0.000053292 - 3.071008041 Hartree
82 RY(7)C4 s(29.99%)p0.30(9.07%)d2.03(60.93%) 0.000030395 - 2.292185084 Hartree
83 RY(8)C4 s(20.57%)p0.42(8.66%)d3.44(70.77%) 0.000007809 - 2.697983797 Hartree
84 RY(9)C4 s(3.89%)p0.03(0.13%)d24.69(95.99%) 0.000001363 - 1.871898249 Hartree
85 RY(10)C4 s(3.93%)p0.21(0.81%)d24.23(95.25%) 0.000000363 - 2.225541556 Hartree
86 RY(1)C5 s(2.24%)p40.09(89.94%)d3.48(7.81%) 0.003898643 - 1.166497696 Hartree
87 RY(2)C5 s(0.33%)p99.99(98.04%)d4.89(1.63%) 0.002855147 - 0.734935434 Hartree
88 RY(3)C5 s(5.23%)p16.79(87.83%)d1.33(6.94%) 0.001952211 - 0.781056809 Hartree
89 RY(4)C5 s(81.49%)p0.08(6.56%)d0.15(11.96%) 0.000522597 - 1.189510571 Hartree
90 RY(5)C5 s(9.77%)p0.75(7.29%)d8.49(82.94%) 0.000176287 - 2.183690741 Hartree
91 RY(6)C5 s(22.70%)p0.16(3.58%)d3.25(73.72%) 0.000113554 - 2.542084012 Hartree
92 RY(7)C5 s(12.97%)p0.20(2.61%)d6.51(84.42%) 0.000045921 - 2.013863252 Hartree
93 RY(8)C5 s(1.06%)p0.96(1.01%)d92.29(97.92%) 0.000025679 - 2.307974103 Hartree
94 RY(9)C5 s(21.44%)p0.06(1.20%)d3.61(77.37%) 0.000008086 - 2.379968514 Hartree
95 RY(10)C5 s(42.78%)p0.05(2.20%)d1.29(55.02%) 0.000002217 - 3.014473282 Hartree
96 RY(1)C6 s(5.12%)p16.84(86.29%)d1.68(8.59%) 0.003203594 - 0.865804744 Hartree
97 RY(2)C6 s(30.90%)p1.46(44.99%)d0.78(24.11%) 0.002212909 - 1.224909772 Hartree
98 RY(3)C6 s(0.19%)p68.24(12.80%)d99.99(87.01%) 0.001651515 - 1.858003926 Hartree
99 RY(4)C6 s(0.25%)p99.99(38.09%)d99.99(61.66%) 0.001118327 - 1.559783579 Hartree
100 RY(5)C6 s(4.36%)p9.59(41.79%)d12.36(53.85%) 0.000795128 - 1.506074013 Hartree
101 RY(6)C6 s(2.95%)p15.70(46.38%)d17.15(50.66%) 0.000134177 - 1.557418398 Hartree
102 RY(7)C6 s(77.59%)p0.01(0.42%)d0.28(22.00%) 0.000020538 - 3.411988651 Hartree
103 RY(8)C6 s(57.69%)p0.35(20.00%)d0.39(22.31%) 0.000009469 - 1.597586949 Hartree
104 RY(9)C6 s(20.74%)p0.13(2.66%)d3.69(76.60%) 0.000000620 - 2.497410789 Hartree
105 RY(10)C6 s(0.05%)p99.99(7.18%)d99.99(92.76%) 0.000001285 - 1.930084594 Hartree
106 RY(1)O7 s(0.18%)p99.99(95.89%)d21.37(3.93%) 0.001643869 - 1.022934078 Hartree
107 RY(2)O7 s(23.08%)p2.75(63.52%)d0.58(13.40%) 0.001304964 - 1.243755057 Hartree
108 RY(3)O7 s(58.52%)p0.68(39.82%)d0.03(1.66%) 0.000353501 - 1.570200274 Hartree
109 RY(4)O7 s(30.97%)p0.38(11.90%)d1.84(57.13%) 0.000012915 - 2.706514216 Hartree
110 RY(5)O7 s(31.67%)p0.24(7.66%)d1.92(60.67%) 0.000004836 - 2.315111421 Hartree
111 RY(6)O7 s(5.24%)p2.18(11.44%)d15.90(83.32%) 0.000003954 - 1.979130343 Hartree
112 RY(7)O7 s(17.60%)p0.85(14.98%)d3.83(67.42%) 0.000000516 - 2.102858124 Hartree
113 RY(8)O7 s(17.61%)p0.75(13.17%)d3.93(69.23%) 0.000000195 - 2.090098952 Hartree
114 RY(9)O7 s(5.70%)p4.01(22.87%)d12.53(71.43%) 0.000000324 - 1.878356517 Hartree
115 RY(10)O7 s(9.43%)p2.04(19.27%)d7.56(71.30%) 0.000000067 - 1.987217797 Hartree
116 RY(1)H8 s(100.00%) 0.001776761 - 0.646380903 Hartree
117 RY(1)H9 s(100.00%) 0.002092567 - 0.642347326 Hartree
118 RY(1)H10 s(100.00%) 0.002067476 - 0.656537061 Hartree
119 RY(1)H11 s(100.00%) 0.001578578 - 0.647201717 Hartree
120 RY(1)H12 s(100.00%) 0.001358253 - 0.622971533 Hartree
121 RY(1)H13 s(100.00%) 0.001302727 - 0.621686306 Hartree
122 RY(1)H14 s(100.00%) 0.001252308 - 0.649742013 Hartree
123 RY(1)H15 s(100.00%) 0.001074611 - 0.658605501 Hartree
124 RY(1)H16 s(100.00%) 0.001089683 - 0.658367118 Hartree
125 RY(1)H17 s(100.00%) 0.000991637 - 0.669333947 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999994510 - -10.181528274 Hartree
2 CR(1)C2 2 1.999996486 - -10.186444167 Hartree
3 CR(1)C3 3 1.999996457 - -10.182153288 Hartree
4 CR(1)C4 4 1.999996461 - -10.186487403 Hartree
5 CR(1)C5 5 1.999996472 - -10.180932179 Hartree
6 CR(1)C6 6 1.999994532 - -10.231576756 Hartree
7 CR(1)O7 7 1.999997711 - -19.138001248 Hartree
8 LP(1)O7 8 1.985026668 - -0.510541053 Hartree
9 LP(2)O7 9 1.962570192 - -0.283904481 Hartree
10 BD(1)C1-C2 10, 11 1.987912973 - -0.531307167 Hartree
11 BD(1)C1-H15 12, 13 1.978448095 - -0.462968709 Hartree
12 BD(1)C1-H16 14, 15 1.979913762 - -0.462747773 Hartree
13 BD(1)C1-H17 16, 17 1.990864898 - -0.465091890 Hartree
14 BD(1)C2-C3 18, 19 1.985291003 - -0.597673237 Hartree
15 BD(2)C2-C3 20, 21 1.918831142 - -0.255748521 Hartree
16 BD(1)C2-H14 22, 23 1.978833946 - -0.471087715 Hartree
17 BD(1)C3-C4 24, 25 1.979675853 - -0.546510460 Hartree
18 BD(1)C3-H13 26, 27 1.977739599 - -0.468393268 Hartree
19 BD(1)C4-C5 28, 29 1.985123874 - -0.599005170 Hartree
20 BD(2)C4-C5 30, 31 1.915224436 - -0.256901334 Hartree
21 BD(1)C4-H12 32, 33 1.977575205 - -0.470430134 Hartree
22 BD(1)C5-C6 34, 35 1.983200847 - -0.539648826 Hartree
23 BD(1)C5-H11 36, 37 1.978140347 - -0.470042114 Hartree
24 BD(1)C6-O7 38, 39 1.992931410 - -0.701366266 Hartree
25 BD(1)C6-H9 40, 41 1.981705918 - -0.477591907 Hartree
26 BD(1)C6-H10 42, 43 1.988833456 - -0.477196065 Hartree
27 BD(1)O7-H8 44, 45 1.988927452 - -0.651098769 Hartree
28 BD*(1)C1-C2 0.008342197 - 0.442148726 Hartree
29 BD*(1)C1-H15 0.010049891 - 0.447681551 Hartree
30 BD*(1)C1-H16 0.010245289 - 0.449112150 Hartree
31 BD*(1)C1-H17 0.006901397 - 0.455812270 Hartree
32 BD*(1)C2-C3 0.013348885 - 0.675656447 Hartree
33 BD*(2)C2-C3 0.083885131 - 0.070532269 Hartree
34 BD*(1)C2-H14 0.017188429 - 0.481158436 Hartree
35 BD*(1)C3-C4 0.017005346 - 0.506021360 Hartree
36 BD*(1)C3-H13 0.016552395 - 0.473244097 Hartree
37 BD*(1)C4-C5 0.013116742 - 0.675638370 Hartree
38 BD*(2)C4-C5 0.081375888 - 0.072525944 Hartree
39 BD*(1)C4-H12 0.016626454 - 0.471737492 Hartree
40 BD*(1)C5-C6 0.019055122 - 0.443555715 Hartree
41 BD*(1)C5-H11 0.017909576 - 0.483396699 Hartree
42 BD*(1)C6-O7 0.022780446 - 0.299132105 Hartree
43 BD*(1)C6-H9 0.027971049 - 0.436053177 Hartree
44 BD*(1)C6-H10 0.028161896 - 0.444364626 Hartree
45 BD*(1)O7-H8 0.005907860 - 0.437857522 Hartree
46 RY(1)C1 46 0.002570958 - 0.769226123 Hartree
47 RY(2)C1 47 0.000567307 - 1.774597566 Hartree
48 RY(3)C1 48 0.000262471 - 0.765735207 Hartree
49 RY(4)C1 49 0.000024482 - 2.832155129 Hartree
50 RY(5)C1 50 0.000017045 - 0.956019902 Hartree
51 RY(6)C1 51 0.000005068 - 1.430459571 Hartree
52 RY(7)C1 52 0.000002346 - 2.451134287 Hartree
53 RY(8)C1 53 0.000000526 - 2.655277030 Hartree
54 RY(9)C1 54 0.000000015 - 1.953402777 Hartree
55 RY(10)C1 55 0.000000124 - 1.979132621 Hartree
56 RY(1)C2 56 0.003904975 - 1.163454394 Hartree
57 RY(2)C2 57 0.001961281 - 0.782882413 Hartree
58 RY(3)C2 58 0.001584504 - 0.836270574 Hartree
59 RY(4)C2 59 0.000224552 - 1.955484181 Hartree
60 RY(5)C2 60 0.000127080 - 1.768817229 Hartree
61 RY(6)C2 61 0.000094147 - 2.721379975 Hartree
62 RY(7)C2 62 0.000010497 - 1.727006709 Hartree
63 RY(8)C2 63 0.000001523 - 1.933564998 Hartree
64 RY(9)C2 64 0.000000373 - 3.193220412 Hartree
65 RY(10)C2 65 0.000000862 - 2.123074565 Hartree
66 RY(1)C3 66 0.005351633 - 1.147775668 Hartree
67 RY(2)C3 67 0.002576269 - 0.798548334 Hartree
68 RY(3)C3 68 0.000919726 - 1.191931195 Hartree
69 RY(4)C3 69 0.000226180 - 1.810764201 Hartree
70 RY(5)C3 70 0.000122694 - 1.211509286 Hartree
71 RY(6)C3 71 0.000065566 - 2.014511525 Hartree
72 RY(7)C3 72 0.000039256 - 3.670007642 Hartree
73 RY(8)C3 73 0.000007024 - 2.491049286 Hartree
74 RY(9)C3 74 0.000000545 - 1.857647368 Hartree
75 RY(10)C3 75 0.000000698 - 2.193395754 Hartree
76 RY(1)C4 76 0.005521858 - 1.140263328 Hartree
77 RY(2)C4 77 0.002548753 - 0.814671044 Hartree
78 RY(3)C4 78 0.000951335 - 1.302724435 Hartree
79 RY(4)C4 79 0.000240668 - 1.810241231 Hartree
80 RY(5)C4 80 0.000149086 - 1.166097857 Hartree
81 RY(6)C4 81 0.000053292 - 3.071008041 Hartree
82 RY(7)C4 82 0.000030395 - 2.292185084 Hartree
83 RY(8)C4 83 0.000007809 - 2.697983797 Hartree
84 RY(9)C4 84 0.000001363 - 1.871898249 Hartree
85 RY(10)C4 85 0.000000363 - 2.225541556 Hartree
86 RY(1)C5 86 0.003898643 - 1.166497696 Hartree
87 RY(2)C5 87 0.002855147 - 0.734935434 Hartree
88 RY(3)C5 88 0.001952211 - 0.781056809 Hartree
89 RY(4)C5 89 0.000522597 - 1.189510571 Hartree
90 RY(5)C5 90 0.000176287 - 2.183690741 Hartree
91 RY(6)C5 91 0.000113554 - 2.542084012 Hartree
92 RY(7)C5 92 0.000045921 - 2.013863252 Hartree
93 RY(8)C5 93 0.000025679 - 2.307974103 Hartree
94 RY(9)C5 94 0.000008086 - 2.379968514 Hartree
95 RY(10)C5 95 0.000002217 - 3.014473282 Hartree
96 RY(1)C6 96 0.003203594 - 0.865804744 Hartree
97 RY(2)C6 97 0.002212909 - 1.224909772 Hartree
98 RY(3)C6 98 0.001651515 - 1.858003926 Hartree
99 RY(4)C6 99 0.001118327 - 1.559783579 Hartree
100 RY(5)C6 100 0.000795128 - 1.506074013 Hartree
101 RY(6)C6 101 0.000134177 - 1.557418398 Hartree
102 RY(7)C6 102 0.000020538 - 3.411988651 Hartree
103 RY(8)C6 103 0.000009469 - 1.597586949 Hartree
104 RY(9)C6 104 0.000000620 - 2.497410789 Hartree
105 RY(10)C6 105 0.000001285 - 1.930084594 Hartree
106 RY(1)O7 106 0.001643869 - 1.022934078 Hartree
107 RY(2)O7 107 0.001304964 - 1.243755057 Hartree
108 RY(3)O7 108 0.000353501 - 1.570200274 Hartree
109 RY(4)O7 109 0.000012915 - 2.706514216 Hartree
110 RY(5)O7 110 0.000004836 - 2.315111421 Hartree
111 RY(6)O7 111 0.000003954 - 1.979130343 Hartree
112 RY(7)O7 112 0.000000516 - 2.102858124 Hartree
113 RY(8)O7 113 0.000000195 - 2.090098952 Hartree
114 RY(9)O7 114 0.000000324 - 1.878356517 Hartree
115 RY(10)O7 115 0.000000067 - 1.987217797 Hartree
116 RY(1)H8 116 0.001776761 - 0.646380903 Hartree
117 RY(1)H9 117 0.002092567 - 0.642347326 Hartree
118 RY(1)H10 118 0.002067476 - 0.656537061 Hartree
119 RY(1)H11 119 0.001578578 - 0.647201717 Hartree
120 RY(1)H12 120 0.001358253 - 0.622971533 Hartree
121 RY(1)H13 121 0.001302727 - 0.621686306 Hartree
122 RY(1)H14 122 0.001252308 - 0.649742013 Hartree
123 RY(1)H15 123 0.001074611 - 0.658605501 Hartree
124 RY(1)H16 124 0.001089683 - 0.658367118 Hartree
125 RY(1)H17 125 0.000991637 - 0.669333947 Hartree

Quote

YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM.