WebMO Job Summary

611654: C6H13(+1) tertiary cation C1, 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 C6H13(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -236.186769495 Hartree
Dipole Moment 3.8600 Debye
Server batch (624936)
CPU time 148.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.9447759 0.23165278894
b 1.7586049 0.05866074523
c 1.4692354 0.04900841768

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -10.50395 Ha
2 - 2 - -10.39791 Ha
3 - 2 - -10.39477 Ha
4 - 2 - -10.39467 Ha
5 - 2 - -10.35378 Ha
6 - 2 - -10.31369 Ha
7 - 2 - -1.05858 Ha
8 - 2 - -0.9549 Ha
9 - 2 - -0.92092 Ha
10 - 2 - -0.87387 Ha
11 - 2 - -0.76972 Ha
12 - 2 - -0.7393 Ha
13 - 2 - -0.6734 Ha
14 - 2 - -0.67285 Ha
15 - 2 - -0.64834 Ha
16 - 2 - -0.61983 Ha
17 - 2 - -0.59843 Ha
18 - 2 - -0.58576 Ha
19 - 2 - -0.58098 Ha
20 - 2 - -0.56385 Ha
21 - 2 - -0.55726 Ha
22 - 2 - -0.51222 Ha
23 - 2 - -0.49767 Ha
24 - 2 - -0.49152 Ha
25 - 0 - -0.30882 Ha
26 - 0 - -0.096 Ha
27 - 0 - -0.05907 Ha
28 - 0 - -0.0533 Ha
29 - 0 - -0.05028 Ha
30 - 0 - -0.03989 Ha
31 - 0 - -0.03491 Ha
32 - 0 - -0.02331 Ha
33 - 0 - -0.01118 Ha
34 - 0 - 0.00362 Ha
35 - 0 - 0.0213 Ha
36 - 0 - 0.03276 Ha
37 - 0 - 0.04612 Ha
38 - 0 - 0.05061 Ha
39 - 0 - 0.05955 Ha
40 - 0 - 0.0746 Ha
41 - 0 - 0.09587 Ha
42 - 0 - 0.12342 Ha
43 - 0 - 0.13381 Ha
44 - 0 - 0.30356 Ha
45 - 0 - 0.31513 Ha
46 - 0 - 0.33593 Ha
47 - 0 - 0.34189 Ha
48 - 0 - 0.37977 Ha
49 - 0 - 0.38542 Ha
50 - 0 - 0.40488 Ha
51 - 0 - 0.42908 Ha
52 - 0 - 0.46902 Ha
53 - 0 - 0.47345 Ha
54 - 0 - 0.50177 Ha
55 - 0 - 0.51884 Ha
56 - 0 - 0.52292 Ha
57 - 0 - 0.55879 Ha
58 - 0 - 0.57845 Ha
59 - 0 - 0.59898 Ha
60 - 0 - 0.63028 Ha
61 - 0 - 0.65087 Ha
62 - 0 - 0.67555 Ha
63 - 0 - 0.69657 Ha
64 - 0 - 0.71848 Ha
65 - 0 - 0.72203 Ha
66 - 0 - 0.73647 Ha
67 - 0 - 0.74446 Ha
68 - 0 - 0.75375 Ha
69 - 0 - 0.76259 Ha
70 - 0 - 0.76891 Ha
71 - 0 - 0.77931 Ha
72 - 0 - 0.8137 Ha
73 - 0 - 0.83649 Ha
74 - 0 - 0.85642 Ha
75 - 0 - 0.87461 Ha
76 - 0 - 0.95501 Ha
77 - 0 - 1.15323 Ha
78 - 0 - 1.16833 Ha
79 - 0 - 1.17582 Ha
80 - 0 - 1.22361 Ha
81 - 0 - 1.26549 Ha
82 - 0 - 1.36746 Ha
83 - 0 - 1.45822 Ha
84 - 0 - 1.51864 Ha
85 - 0 - 1.58611 Ha
86 - 0 - 1.62491 Ha
87 - 0 - 1.65857 Ha
88 - 0 - 1.69943 Ha
89 - 0 - 1.72962 Ha
90 - 0 - 1.7666 Ha
91 - 0 - 1.79667 Ha
92 - 0 - 1.82232 Ha
93 - 0 - 1.85136 Ha
94 - 0 - 1.8725 Ha
95 - 0 - 1.91355 Ha
96 - 0 - 1.95158 Ha
97 - 0 - 1.99105 Ha
98 - 0 - 2.03865 Ha
99 - 0 - 2.09698 Ha
100 - 0 - 2.12299 Ha
101 - 0 - 2.13757 Ha
102 - 0 - 2.15525 Ha
103 - 0 - 2.22362 Ha
104 - 0 - 2.22999 Ha
105 - 0 - 2.24382 Ha
106 - 0 - 2.36714 Ha
107 - 0 - 2.41194 Ha
108 - 0 - 2.46088 Ha
109 - 0 - 2.62186 Ha
110 - 0 - 2.68032 Ha
111 - 0 - 3.86979 Ha
112 - 0 - 4.01291 Ha
113 - 0 - 4.06076 Ha
114 - 0 - 4.11291 Ha
115 - 0 - 4.1943 Ha
116 - 0 - 4.36488 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.77841  
2 C 0.48539  
3 C -0.77101  
4 H 0.28796  
5 H 0.33265  
6 H 0.31342  
7 C -0.55941  
8 C -0.47381  
9 C -0.68852  
10 H 0.26711  
11 H 0.24378  
12 H 0.24294  
13 H 0.25109  
14 H 0.25470  
15 H 0.31367  
16 H 0.33942  
17 H 0.32311  
18 H 0.32691  
19 H 0.28901  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994203 - -10.394639338 Hartree
2 C1 Val(2s) 1.122928006 - -0.407359716 Hartree
3 C1 Ryd(3s) 0.000496286 - 1.097886532 Hartree
4 C1 Ryd(4s) 0.000024817 - 4.044663550 Hartree
5 C1 Val(2p) 1.299389141 - -0.305777940 Hartree
6 C1 Ryd(3p) 0.003908538 - 0.575915647 Hartree
7 C1 Val(2p) 1.087654164 - -0.277227259 Hartree
8 C1 Ryd(3p) 0.002039603 - 0.340516174 Hartree
9 C1 Val(2p) 1.257529504 - -0.315870819 Hartree
10 C1 Ryd(3p) 0.000154316 - 0.434301419 Hartree
11 C1 Ryd(3d) 0.000514514 - 1.828461055 Hartree
12 C1 Ryd(3d) 0.001274679 - 1.768598590 Hartree
13 C1 Ryd(3d) 0.000222743 - 1.752550833 Hartree
14 C1 Ryd(3d) 0.001272656 - 2.012606439 Hartree
15 C1 Ryd(3d) 0.001003159 - 1.874592411 Hartree
16 C2 Cor(1s) 1.999996694 - -10.503914031 Hartree
17 C2 Val(2s) 0.969394025 - -0.380762505 Hartree
18 C2 Ryd(3s) 0.000456061 - 1.228109341 Hartree
19 C2 Ryd(4s) 0.000004084 - 3.609804086 Hartree
20 C2 Val(2p) 1.058024974 - -0.256381269 Hartree
21 C2 Ryd(3p) 0.001973323 - 0.637714279 Hartree
22 C2 Val(2p) 1.056374404 - -0.259873908 Hartree
23 C2 Ryd(3p) 0.002883525 - 0.676989355 Hartree
24 C2 Val(2p) 0.421063260 - -0.335728155 Hartree
25 C2 Ryd(3p) 0.000372747 - 0.436748821 Hartree
26 C2 Ryd(3d) 0.001123355 - 2.121118277 Hartree
27 C2 Ryd(3d) 0.000644094 - 1.673854123 Hartree
28 C2 Ryd(3d) 0.000657914 - 1.652867578 Hartree
29 C2 Ryd(3d) 0.001130556 - 2.113357104 Hartree
30 C2 Ryd(3d) 0.000515919 - 1.953756506 Hartree
31 C3 Cor(1s) 1.999994320 - -10.394735189 Hartree
32 C3 Val(2s) 1.125075070 - -0.408674761 Hartree
33 C3 Ryd(3s) 0.000456012 - 1.090118517 Hartree
34 C3 Ryd(4s) 0.000023520 - 4.023269358 Hartree
35 C3 Val(2p) 1.167242816 - -0.289698704 Hartree
36 C3 Ryd(3p) 0.002679920 - 0.396794556 Hartree
37 C3 Val(2p) 1.213568970 - -0.290977526 Hartree
38 C3 Ryd(3p) 0.003431322 - 0.453623314 Hartree
39 C3 Val(2p) 1.254025504 - -0.315575712 Hartree
40 C3 Ryd(3p) 0.000193243 - 0.429307743 Hartree
41 C3 Ryd(3d) 0.001200166 - 1.952416485 Hartree
42 C3 Ryd(3d) 0.000716784 - 1.863938092 Hartree
43 C3 Ryd(3d) 0.000554140 - 1.616873479 Hartree
44 C3 Ryd(3d) 0.000663424 - 1.896300270 Hartree
45 C3 Ryd(3d) 0.001181200 - 1.896425164 Hartree
46 H4 Val(1s) 0.711526431 - -0.068437590 Hartree
47 H4 Ryd(2s) 0.000512412 - 0.483878790 Hartree
48 H5 Val(1s) 0.666952412 - -0.098073368 Hartree
49 H5 Ryd(2s) 0.000399809 - 0.486275532 Hartree
50 H6 Val(1s) 0.686088617 - -0.081045907 Hartree
51 H6 Ryd(2s) 0.000494435 - 0.485229785 Hartree
52 C7 Cor(1s) 1.999994238 - -10.397865117 Hartree
53 C7 Val(2s) 1.051224460 - -0.376389795 Hartree
54 C7 Ryd(3s) 0.001359847 - 1.203991316 Hartree
55 C7 Ryd(4s) 0.000053263 - 4.126021978 Hartree
56 C7 Val(2p) 1.052711728 - -0.255124159 Hartree
57 C7 Ryd(3p) 0.002443282 - 0.553255501 Hartree
58 C7 Val(2p) 1.209419624 - -0.289660849 Hartree
59 C7 Ryd(3p) 0.003019260 - 0.514153576 Hartree
60 C7 Val(2p) 1.233500369 - -0.312776454 Hartree
61 C7 Ryd(3p) 0.001283361 - 0.590331250 Hartree
62 C7 Ryd(3d) 0.000660514 - 2.027173691 Hartree
63 C7 Ryd(3d) 0.000329720 - 1.667831592 Hartree
64 C7 Ryd(3d) 0.001255759 - 1.901893712 Hartree
65 C7 Ryd(3d) 0.001158561 - 1.957081287 Hartree
66 C7 Ryd(3d) 0.000999799 - 1.925095365 Hartree
67 C8 Cor(1s) 1.999994097 - -10.353743817 Hartree
68 C8 Val(2s) 1.046276756 - -0.330341548 Hartree
69 C8 Ryd(3s) 0.000751778 - 1.221947055 Hartree
70 C8 Ryd(4s) 0.000036206 - 4.166390992 Hartree
71 C8 Val(2p) 1.026457543 - -0.210507818 Hartree
72 C8 Ryd(3p) 0.002270533 - 0.549102737 Hartree
73 C8 Val(2p) 1.138015333 - -0.228446471 Hartree
74 C8 Ryd(3p) 0.001379777 - 0.485623447 Hartree
75 C8 Val(2p) 1.251600617 - -0.246657779 Hartree
76 C8 Ryd(3p) 0.003005462 - 0.645170370 Hartree
77 C8 Ryd(3d) 0.000807089 - 2.096394664 Hartree
78 C8 Ryd(3d) 0.000313376 - 1.717861416 Hartree
79 C8 Ryd(3d) 0.001426915 - 1.990226698 Hartree
80 C8 Ryd(3d) 0.000529944 - 1.858774786 Hartree
81 C8 Ryd(3d) 0.000940088 - 1.975844795 Hartree
82 C9 Cor(1s) 1.999994384 - -10.313658979 Hartree
83 C9 Val(2s) 1.112333666 - -0.323239637 Hartree
84 C9 Ryd(3s) 0.000400796 - 1.137052112 Hartree
85 C9 Ryd(4s) 0.000025886 - 4.119417399 Hartree
86 C9 Val(2p) 1.096597440 - -0.193479950 Hartree
87 C9 Ryd(3p) 0.001976027 - 0.489359784 Hartree
88 C9 Val(2p) 1.217318491 - -0.210250845 Hartree
89 C9 Ryd(3p) 0.001913240 - 0.520483037 Hartree
90 C9 Val(2p) 1.252187948 - -0.215606625 Hartree
91 C9 Ryd(3p) 0.001667582 - 0.522746443 Hartree
92 C9 Ryd(3d) 0.001056597 - 2.042461513 Hartree
93 C9 Ryd(3d) 0.000133512 - 1.702256310 Hartree
94 C9 Ryd(3d) 0.001363892 - 1.989092742 Hartree
95 C9 Ryd(3d) 0.000480919 - 1.815347516 Hartree
96 C9 Ryd(3d) 0.001071115 - 1.974372842 Hartree
97 H10 Val(1s) 0.732398389 - -0.004162484 Hartree
98 H10 Ryd(2s) 0.000492992 - 0.530230302 Hartree
99 H11 Val(1s) 0.755459621 - -0.023339626 Hartree
100 H11 Ryd(2s) 0.000762755 - 0.541725139 Hartree
101 H12 Val(1s) 0.756301545 - -0.024184048 Hartree
102 H12 Ryd(2s) 0.000761375 - 0.539235133 Hartree
103 H13 Val(1s) 0.747596175 - -0.048859991 Hartree
104 H13 Ryd(2s) 0.001309331 - 0.542396695 Hartree
105 H14 Val(1s) 0.744006077 - -0.047517463 Hartree
106 H14 Ryd(2s) 0.001294038 - 0.530283653 Hartree
107 H15 Val(1s) 0.685082993 - -0.081464796 Hartree
108 H15 Ryd(2s) 0.001250653 - 0.502403337 Hartree
109 H16 Val(1s) 0.659322586 - -0.104559722 Hartree
110 H16 Ryd(2s) 0.001256759 - 0.511106241 Hartree
111 H17 Val(1s) 0.676483238 - -0.088981904 Hartree
112 H17 Ryd(2s) 0.000403296 - 0.524771309 Hartree
113 H18 Val(1s) 0.672736412 - -0.092534542 Hartree
114 H18 Ryd(2s) 0.000353643 - 0.508525251 Hartree
115 H19 Val(1s) 0.710431781 - -0.065487603 Hartree
116 H19 Ryd(2s) 0.000553757 - 0.479027361 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994203 - -10.394639338 Hartree
2 CR(1)C2 s(100.00%) 1.999996694 - -10.503914031 Hartree
3 CR(1)C3 s(100.00%) 1.999994320 - -10.394735189 Hartree
4 CR(1)C7 s(100.00%) 1.999994238 - -10.397865117 Hartree
5 CR(1)C8 s(100.00%) 1.999994097 - -10.353743817 Hartree
6 CR(1)C9 s(100.00%) 1.999994384 - -10.313658979 Hartree
7 BD(1)C1(C2) 1s(28.26%)p2.54(71.66%)d0.00(0.09%) 0.974288745 - -0.270208660 Hartree
8 BD(1)C2(C1) 2s(32.86%)p2.04(67.08%)d0.00(0.06%) 1.029423039 - -0.300806045 Hartree
9 BD(1)C1(H17) 1s(22.82%)p3.38(77.09%)d0.00(0.09%) 1.259909383 - -0.340808832 Hartree
10 BD(1)H17(C1) 17s(100.00%) 0.676483025 - -0.088652883 Hartree
11 BD(1)C1(H18) 1s(22.44%)p3.45(77.47%)d0.00(0.09%) 1.256446175 - -0.341812009 Hartree
12 BD(1)H18(C1) 18s(100.00%) 0.672736311 - -0.092308912 Hartree
13 BD(1)C1(H19) 1s(26.47%)p2.77(73.45%)d0.00(0.08%) 1.284120995 - -0.332108240 Hartree
14 BD(1)H19(C1) 19s(100.00%) 0.710431127 - -0.064925378 Hartree
15 BD(1)C2(C3) 2s(33.08%)p2.02(66.86%)d0.00(0.06%) 1.031310404 - -0.301808996 Hartree
16 BD(1)C3(C2) 3s(28.33%)p2.53(71.58%)d0.00(0.09%) 0.969460311 - -0.270002094 Hartree
17 BD(1)C2(C7) 2s(34.00%)p1.94(65.94%)d0.00(0.05%) 1.024887751 - -0.287818848 Hartree
18 BD(1)C7(C2) 7s(27.77%)p2.60(72.15%)d0.00(0.08%) 0.983197628 - -0.265208143 Hartree
19 BD(1)C3(H4) 3s(26.16%)p2.82(73.77%)d0.00(0.08%) 1.280900619 - -0.332573217 Hartree
20 BD(1)H4(C3) 4s(100.00%) 0.711525829 - -0.067898921 Hartree
21 BD(1)C3(H5) 3s(21.71%)p3.60(78.20%)d0.00(0.09%) 1.248412215 - -0.342824505 Hartree
22 BD(1)H5(C3) 5s(100.00%) 0.666952375 - -0.097938343 Hartree
23 BD(1)C3(H6) 3s(23.80%)p3.20(76.12%)d0.00(0.08%) 1.268133958 - -0.338077455 Hartree
24 BD(1)H6(C3) 6s(100.00%) 0.686088235 - -0.080609448 Hartree
25 BD(1)C7(C8) 7s(30.75%)p2.25(69.21%)d0.00(0.03%) 1.068382504 - -0.275624125 Hartree
26 BD(1)C8(C7) 8s(25.32%)p2.95(74.62%)d0.00(0.06%) 0.930883498 - -0.219333524 Hartree
27 BD(1)C7(H15) 7s(22.13%)p3.51(77.78%)d0.00(0.09%) 1.265124283 - -0.334220650 Hartree
28 BD(1)H15(C7) 15s(100.00%) 0.685075547 - -0.079549953 Hartree
29 BD(1)C7(H16) 7s(19.42%)p4.14(80.48%)d0.01(0.10%) 1.235468634 - -0.340572283 Hartree
30 BD(1)H16(C7) 16s(100.00%) 0.659316383 - -0.102799365 Hartree
31 BD(1)C8(C9) 8s(28.30%)p2.53(71.66%)d0.00(0.04%) 1.045532926 - -0.227787024 Hartree
32 BD(1)C9(C8) 9s(27.32%)p2.66(72.62%)d0.00(0.06%) 0.945044584 - -0.190945379 Hartree
33 BD(1)C8(H13) 8s(23.26%)p3.29(76.65%)d0.00(0.09%) 1.244850043 - -0.275350745 Hartree
34 BD(1)H13(C8) 13s(100.00%) 0.747593141 - -0.047668330 Hartree
35 BD(1)C8(H14) 8s(23.13%)p3.32(76.78%)d0.00(0.09%) 1.245914996 - -0.275775374 Hartree
36 BD(1)H14(C8) 14s(100.00%) 0.744002233 - -0.046177148 Hartree
37 BD(1)C9(H10) 9s(24.44%)p3.09(75.48%)d0.00(0.08%) 1.258204903 - -0.243015026 Hartree
38 BD(1)H10(C9) 10s(100.00%) 0.732398381 - -0.004101974 Hartree
39 BD(1)C9(H11) 9s(24.13%)p3.14(75.79%)d0.00(0.09%) 1.240776862 - -0.244714524 Hartree
40 BD(1)H11(C9) 11s(100.00%) 0.755459216 - -0.022911101 Hartree
41 BD(1)C9(H12) 9s(24.10%)p3.15(75.81%)d0.00(0.09%) 1.240117135 - -0.244772132 Hartree
42 BD(1)H12(C9) 12s(100.00%) 0.756301162 - -0.023768035 Hartree
43 RY(1)C1 s(0.36%)p99.99(94.01%)d15.50(5.63%) 0.421252573 - -0.332194436 Hartree
44 RY(2)C1 s(32.17%)p1.94(62.39%)d0.17(5.44%) 0.003064536 - 0.664729998 Hartree
45 RY(3)C1 s(0.04%)p99.99(66.17%)d99.99(33.80%) 0.000305042 - 0.728582347 Hartree
46 RY(4)C1 s(45.03%)p0.65(29.11%)d0.57(25.87%) 0.000174088 - 0.922522011 Hartree
47 RY(5)C1 s(3.25%)p5.73(18.63%)d24.03(78.12%) 0.000066444 - 1.713509155 Hartree
48 RY(6)C1 s(7.26%)p1.01(7.30%)d11.77(85.44%) 0.000022487 - 1.545298279 Hartree
49 RY(7)C1 s(23.53%)p0.10(2.41%)d3.15(74.06%) 0.000004618 - 1.816246585 Hartree
50 RY(8)C1 s(28.02%)p0.09(2.43%)d2.48(69.55%) 0.000004956 - 2.192430723 Hartree
51 RY(9)C1 s(4.19%)p3.88(16.28%)d18.96(79.53%) 0.000003451 - 1.583723326 Hartree
52 RY(10)C1 s(56.16%)p0.03(1.60%)d0.75(42.23%) 0.000000821 - 1.456915558 Hartree
53 RY(1)C2 s(0.02%)p99.99(95.66%)d99.99(4.32%) 0.000000381 - 3.084836674 Hartree
54 RY(2)C2 s(0.01%)p1.00(92.60%)d0.08(7.39%) 0.002943175 - 0.777779658 Hartree
55 RY(3)C2 s(0.37%)p0.05(0.02%)d99.99(99.61%) 0.001982439 - 0.784347757 Hartree
56 RY(4)C2 s(0.05%)p3.70(0.17%)d99.99(99.78%) 0.000684704 - 1.673044006 Hartree
57 RY(5)C2 s(9.93%)p0.36(3.58%)d8.71(86.49%) 0.000643544 - 1.648778367 Hartree
58 RY(6)C2 s(45.89%)p0.09(4.27%)d1.09(49.84%) 0.000579326 - 1.942307253 Hartree
59 RY(7)C2 s(42.41%)p0.13(5.56%)d1.23(52.03%) 0.000502549 - 1.634711420 Hartree
60 RY(8)C2 s(0.87%)p71.70(62.06%)d42.84(37.08%) 0.000377562 - 1.676221599 Hartree
61 RY(9)C2 s(3.19%)p11.34(36.17%)d19.01(60.64%) 0.000019342 - 0.998542260 Hartree
62 RY(10)C2 s(97.32%)p0.00(0.02%)d0.03(2.67%) 0.000008714 - 1.317823197 Hartree
63 RY(1)C3 s(0.05%)p99.99(95.27%)d84.98(4.67%) 0.000003116 - 3.640646441 Hartree
64 RY(2)C3 s(20.98%)p3.07(64.45%)d0.69(14.57%) 0.003588772 - 0.585910850 Hartree
65 RY(3)C3 s(9.83%)p6.07(59.68%)d3.10(30.49%) 0.000245384 - 0.738629185 Hartree
66 RY(4)C3 s(39.60%)p0.58(22.94%)d0.95(37.46%) 0.000142702 - 0.965399961 Hartree
67 RY(5)C3 s(0.74%)p36.97(27.45%)d96.73(71.81%) 0.000064426 - 1.895467584 Hartree
68 RY(6)C3 s(13.55%)p0.86(11.71%)d5.51(74.74%) 0.000036458 - 1.451963062 Hartree
69 RY(7)C3 s(50.65%)p0.12(6.11%)d0.85(43.24%) 0.000017775 - 1.824380921 Hartree
70 RY(8)C3 s(2.67%)p2.54(6.77%)d33.92(90.56%) 0.000005333 - 1.621457491 Hartree
71 RY(9)C3 s(54.60%)p0.04(2.08%)d0.79(43.32%) 0.000003069 - 1.635888862 Hartree
72 RY(10)C3 s(7.32%)p0.53(3.87%)d12.12(88.80%) 0.000000371 - 3.082950816 Hartree
73 RY(1)H4 s(100.00%) 0.000000697 - 1.795568813 Hartree
74 RY(1)H5 s(100.00%) 0.000513015 - 0.483340121 Hartree
75 RY(1)H6 s(100.00%) 0.000399845 - 0.486140507 Hartree
76 RY(1)C7 s(0.11%)p99.99(94.49%)d50.19(5.40%) 0.000494818 - 0.484793326 Hartree
77 RY(2)C7 s(19.78%)p3.17(62.69%)d0.89(17.53%) 0.003684679 - 0.668447482 Hartree
78 RY(3)C7 s(0.09%)p99.99(72.60%)d99.99(27.32%) 0.001751425 - 0.976392540 Hartree
79 RY(4)C7 s(77.50%)p0.10(7.84%)d0.19(14.66%) 0.001361111 - 0.995360568 Hartree
80 RY(5)C7 s(11.81%)p2.08(24.55%)d5.39(63.65%) 0.000216877 - 1.699442962 Hartree
81 RY(6)C7 s(3.28%)p3.24(10.62%)d26.25(86.10%) 0.000084756 - 1.566339854 Hartree
82 RY(7)C7 s(0.71%)p7.95(5.64%)d99.99(93.66%) 0.000078788 - 1.644378516 Hartree
83 RY(8)C7 s(0.39%)p47.76(18.56%)d99.99(81.05%) 0.000044394 - 1.925823131 Hartree
84 RY(9)C7 s(55.40%)p0.03(1.70%)d0.77(42.90%) 0.000016112 - 1.595862878 Hartree
85 RY(10)C7 s(30.86%)p0.06(1.70%)d2.19(67.44%) 0.000008128 - 2.900372493 Hartree
86 RY(1)C8 s(0.07%)p99.99(90.46%)d99.99(9.47%) 0.000000230 - 2.476082788 Hartree
87 RY(2)C8 s(6.01%)p15.00(90.12%)d0.64(3.87%) 0.003159611 - 0.867753536 Hartree
88 RY(3)C8 s(10.59%)p4.92(52.12%)d3.52(37.29%) 0.002225522 - 0.700796103 Hartree
89 RY(4)C8 s(0.30%)p12.52(3.72%)d99.99(95.98%) 0.000694654 - 1.123739113 Hartree
90 RY(5)C8 s(7.77%)p5.88(45.69%)d5.99(46.55%) 0.000226585 - 1.693911363 Hartree
91 RY(6)C8 s(58.16%)p0.04(2.08%)d0.68(39.75%) 0.000216977 - 1.243437120 Hartree
92 RY(7)C8 s(43.58%)p0.04(1.79%)d1.25(54.63%) 0.000091397 - 2.127257152 Hartree
93 RY(8)C8 s(23.85%)p0.24(5.79%)d2.95(70.35%) 0.000008968 - 2.065289302 Hartree
94 RY(9)C8 s(47.90%)p0.01(0.66%)d1.07(51.43%) 0.000004509 - 2.229339972 Hartree
95 RY(10)C8 s(1.75%)p4.50(7.86%)d51.70(90.39%) 0.000001446 - 2.817159350 Hartree
96 RY(1)C9 s(2.71%)p32.98(89.53%)d2.86(7.76%) 0.000000285 - 1.820946999 Hartree
97 RY(2)C9 s(0.00%)p1.00(88.35%)d0.13(11.65%) 0.002256571 - 0.740900944 Hartree
98 RY(3)C9 s(7.68%)p11.65(89.39%)d0.38(2.94%) 0.001826745 - 0.728254171 Hartree
99 RY(4)C9 s(71.50%)p0.07(5.19%)d0.33(23.31%) 0.000165364 - 0.697779262 Hartree
100 RY(5)C9 s(1.87%)p2.48(4.64%)d50.04(93.49%) 0.000118177 - 1.517588562 Hartree
101 RY(6)C9 s(29.01%)p0.32(9.32%)d2.13(61.67%) 0.000008626 - 1.651479067 Hartree
102 RY(7)C9 s(7.81%)p0.12(0.91%)d11.69(91.28%) 0.000006255 - 1.577734559 Hartree
103 RY(8)C9 s(2.10%)p0.76(1.60%)d45.85(96.30%) 0.000001411 - 2.185027475 Hartree
104 RY(9)C9 s(74.83%)p0.07(5.09%)d0.27(20.08%) 0.000000101 - 1.904088911 Hartree
105 RY(10)C9 s(2.49%)p2.52(6.29%)d36.59(91.21%) 0.000000350 - 3.402358676 Hartree
106 RY(1)H10 s(100.00%) 0.000000027 - 1.888248076 Hartree
107 RY(1)H11 s(100.00%) 0.000493000 - 0.530169792 Hartree
108 RY(1)H12 s(100.00%) 0.000763160 - 0.541296615 Hartree
109 RY(1)H13 s(100.00%) 0.000761758 - 0.538819120 Hartree
110 RY(1)H14 s(100.00%) 0.001312365 - 0.541205035 Hartree
111 RY(1)H15 s(100.00%) 0.001297882 - 0.528943337 Hartree
112 RY(1)H16 s(100.00%) 0.001258099 - 0.500488495 Hartree
113 RY(1)H17 s(100.00%) 0.001262962 - 0.509345884 Hartree
114 RY(1)H18 s(100.00%) 0.000403508 - 0.524442287 Hartree
115 RY(1)H19 s(100.00%) 0.000353743 - 0.508299621 Hartree
116 0.000554411 - 0.478465136 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 231 1.999994203 - -10.394639338 Hartree
2 CR(1)C2 232 1.999996694 - -10.503914031 Hartree
3 CR(1)C3 233 1.999994320 - -10.394735189 Hartree
4 CR(1)C7 234 1.999994238 - -10.397865117 Hartree
5 CR(1)C8 235 1.999994097 - -10.353743817 Hartree
6 CR(1)C9 236 1.999994384 - -10.313658979 Hartree
7 BD(1)C1-C2 237, 238 1.987594022 - -0.800442085 Hartree
8 BD(1)C1-H17 239, 240 1.930611956 - -0.670854589 Hartree
9 BD(1)C1-H18 241, 242 1.924305723 - -0.671079901 Hartree
10 BD(1)C1-H19 243, 244 1.988965319 - -0.675644479 Hartree
11 BD(1)C2-C3 245, 246 1.987583303 - -0.799267883 Hartree
12 BD(1)C2-C7 247, 248 1.984916390 - -0.798723296 Hartree
13 BD(1)C3-H4 249, 250 1.986510726 - -0.675369424 Hartree
14 BD(1)C3-H5 251, 252 1.911243667 - -0.669082896 Hartree
15 BD(1)C3-H6 253, 254 1.948875651 - -0.672240522 Hartree
16 BD(1)C7-C8 255, 256 1.982652102 - -0.702482910 Hartree
17 BD(1)C7-H15 257, 258 1.935743539 - -0.661278690 Hartree
18 BD(1)C7-H16 259, 260 1.881499342 - -0.656225869 Hartree
19 BD(1)C8-C9 261, 262 1.986677310 - -0.660493944 Hartree
20 BD(1)C8-H13 263, 264 1.980049975 - -0.623187260 Hartree
21 BD(1)C8-H14 265, 266 1.977294198 - -0.621297035 Hartree
22 BD(1)C9-H10 267, 268 1.986902251 - -0.591371901 Hartree
23 BD(1)C9-H11 269, 270 1.989973737 - -0.595910692 Hartree
24 BD(1)C9-H12 271, 272 1.990143341 - -0.596157078 Hartree
25 LV(1)C2 271, 272 0.421252573 - -0.332194436 Hartree
26 BD*(1)C1-C2 0.016117762 - 0.229427380 Hartree
27 BD*(1)C1-H17 0.005780452 - 0.241392875 Hartree
28 BD*(1)C1-H18 0.004876763 - 0.236958980 Hartree
29 BD*(1)C1-H19 0.005586803 - 0.278610861 Hartree
30 BD*(1)C2-C3 0.013187412 - 0.227456792 Hartree
31 BD*(1)C2-C7 0.023168989 - 0.245696305 Hartree
32 BD*(1)C3-H4 0.005915722 - 0.274897286 Hartree
33 BD*(1)C3-H5 0.004120923 - 0.228320048 Hartree
34 BD*(1)C3-H6 0.005346542 - 0.253553620 Hartree
35 BD*(1)C7-C8 0.016613899 - 0.207525261 Hartree
36 BD*(1)C7-H15 0.014456291 - 0.247508087 Hartree
37 BD*(1)C7-H16 0.013285674 - 0.212854221 Hartree
38 BD*(1)C8-C9 0.003900201 - 0.241761540 Hartree
39 BD*(1)C8-H13 0.012393209 - 0.300168185 Hartree
40 BD*(1)C8-H14 0.012623031 - 0.299344513 Hartree
41 BD*(1)C9-H10 0.003701034 - 0.344254900 Hartree
42 BD*(1)C9-H11 0.006262342 - 0.328285067 Hartree
43 BD*(1)C9-H12 0.006274956 - 0.327616911 Hartree
44 RY(1)C1 273 0.003064536 - 0.664729998 Hartree
45 RY(2)C1 274 0.000305042 - 0.728582347 Hartree
46 RY(3)C1 275 0.000174088 - 0.922522011 Hartree
47 RY(4)C1 276 0.000066444 - 1.713509155 Hartree
48 RY(5)C1 277 0.000022487 - 1.545298279 Hartree
49 RY(6)C1 278 0.000004618 - 1.816246585 Hartree
50 RY(7)C1 279 0.000004956 - 2.192430723 Hartree
51 RY(8)C1 280 0.000003451 - 1.583723326 Hartree
52 RY(9)C1 281 0.000000821 - 1.456915558 Hartree
53 RY(10)C1 282 0.000000381 - 3.084836674 Hartree
54 RY(1)C2 283 0.002943175 - 0.777779658 Hartree
55 RY(2)C2 284 0.001982439 - 0.784347757 Hartree
56 RY(3)C2 285 0.000684704 - 1.673044006 Hartree
57 RY(4)C2 286 0.000643544 - 1.648778367 Hartree
58 RY(5)C2 287 0.000579326 - 1.942307253 Hartree
59 RY(6)C2 288 0.000502549 - 1.634711420 Hartree
60 RY(7)C2 289 0.000377562 - 1.676221599 Hartree
61 RY(8)C2 290 0.000019342 - 0.998542260 Hartree
62 RY(9)C2 291 0.000008714 - 1.317823197 Hartree
63 RY(10)C2 292 0.000003116 - 3.640646441 Hartree
64 RY(1)C3 293 0.003588772 - 0.585910850 Hartree
65 RY(2)C3 294 0.000245384 - 0.738629185 Hartree
66 RY(3)C3 295 0.000142702 - 0.965399961 Hartree
67 RY(4)C3 296 0.000064426 - 1.895467584 Hartree
68 RY(5)C3 297 0.000036458 - 1.451963062 Hartree
69 RY(6)C3 298 0.000017775 - 1.824380921 Hartree
70 RY(7)C3 299 0.000005333 - 1.621457491 Hartree
71 RY(8)C3 300 0.000003069 - 1.635888862 Hartree
72 RY(9)C3 301 0.000000371 - 3.082950816 Hartree
73 RY(10)C3 302 0.000000697 - 1.795568813 Hartree
74 RY(1)H4 303 0.000513015 - 0.483340121 Hartree
75 RY(1)H5 304 0.000399845 - 0.486140507 Hartree
76 RY(1)H6 305 0.000494818 - 0.484793326 Hartree
77 RY(1)C7 306 0.003684679 - 0.668447482 Hartree
78 RY(2)C7 307 0.001751425 - 0.976392540 Hartree
79 RY(3)C7 308 0.001361111 - 0.995360568 Hartree
80 RY(4)C7 309 0.000216877 - 1.699442962 Hartree
81 RY(5)C7 310 0.000084756 - 1.566339854 Hartree
82 RY(6)C7 311 0.000078788 - 1.644378516 Hartree
83 RY(7)C7 312 0.000044394 - 1.925823131 Hartree
84 RY(8)C7 313 0.000016112 - 1.595862878 Hartree
85 RY(9)C7 314 0.000008128 - 2.900372493 Hartree
86 RY(10)C7 315 0.000000230 - 2.476082788 Hartree
87 RY(1)C8 316 0.003159611 - 0.867753536 Hartree
88 RY(2)C8 317 0.002225522 - 0.700796103 Hartree
89 RY(3)C8 318 0.000694654 - 1.123739113 Hartree
90 RY(4)C8 319 0.000226585 - 1.693911363 Hartree
91 RY(5)C8 320 0.000216977 - 1.243437120 Hartree
92 RY(6)C8 321 0.000091397 - 2.127257152 Hartree
93 RY(7)C8 322 0.000008968 - 2.065289302 Hartree
94 RY(8)C8 323 0.000004509 - 2.229339972 Hartree
95 RY(9)C8 324 0.000001446 - 2.817159350 Hartree
96 RY(10)C8 325 0.000000285 - 1.820946999 Hartree
97 RY(1)C9 326 0.002256571 - 0.740900944 Hartree
98 RY(2)C9 327 0.001826745 - 0.728254171 Hartree
99 RY(3)C9 328 0.000165364 - 0.697779262 Hartree
100 RY(4)C9 329 0.000118177 - 1.517588562 Hartree
101 RY(5)C9 330 0.000008626 - 1.651479067 Hartree
102 RY(6)C9 331 0.000006255 - 1.577734559 Hartree
103 RY(7)C9 332 0.000001411 - 2.185027475 Hartree
104 RY(8)C9 333 0.000000101 - 1.904088911 Hartree
105 RY(9)C9 334 0.000000350 - 3.402358676 Hartree
106 RY(10)C9 335 0.000000027 - 1.888248076 Hartree
107 RY(1)H10 336 0.000493000 - 0.530169792 Hartree
108 RY(1)H11 337 0.000763160 - 0.541296615 Hartree
109 RY(1)H12 338 0.000761758 - 0.538819120 Hartree
110 RY(1)H13 339 0.001312365 - 0.541205035 Hartree
111 RY(1)H14 340 0.001297882 - 0.528943337 Hartree
112 RY(1)H15 341 0.001258099 - 0.500488495 Hartree
113 RY(1)H16 342 0.001262962 - 0.509345884 Hartree
114 RY(1)H17 343 0.000403508 - 0.524442287 Hartree
115 RY(1)H18 344 0.000353743 - 0.508299621 Hartree
116 RY(1)H19 345 0.000554411 - 0.478465136 Hartree

Quote

TRUST EVERYONE, BUT CUT THE CARDS.