WebMO Job Summary

574841: C7H6 2-methylbenzyne Cs, 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 C7H6
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -270.23019131 Hartree
Dipole Moment 1.4564 Debye
Server batch (587898)
CPU time 78.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.7677659 0.22574837089
b 2.4670848 0.08229309091
c 1.8285192 0.06099283525

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -10.22527 Ha
2 - 2 - -10.21412 Ha
3 - 2 - -10.19903 Ha
4 - 2 - -10.19726 Ha
5 - 2 - -10.19134 Ha
6 - 2 - -10.19086 Ha
7 - 2 - -10.18909 Ha
8 - 2 - -0.86486 Ha
9 - 2 - -0.77723 Ha
10 - 2 - -0.7345 Ha
11 - 2 - -0.69566 Ha
12 - 2 - -0.59083 Ha
13 - 2 - -0.57823 Ha
14 - 2 - -0.49502 Ha
15 - 2 - -0.46164 Ha
16 - 2 - -0.43787 Ha
17 - 2 - -0.42564 Ha
18 - 2 - -0.39912 Ha
19 - 2 - -0.38159 Ha
20 - 2 - -0.37412 Ha
21 - 2 - -0.36395 Ha
22 - 2 - -0.25417 Ha
23 - 2 - -0.25371 Ha
24 - 2 - -0.24727 Ha
25 - 0 - -0.06511 Ha
26 - 0 - -0.01297 Ha
27 - 0 - 0.02075 Ha
28 - 0 - 0.10309 Ha
29 - 0 - 0.12249 Ha
30 - 0 - 0.1492 Ha
31 - 0 - 0.14966 Ha
32 - 0 - 0.16607 Ha
33 - 0 - 0.18746 Ha
34 - 0 - 0.21026 Ha
35 - 0 - 0.22794 Ha
36 - 0 - 0.2878 Ha
37 - 0 - 0.31723 Ha
38 - 0 - 0.35342 Ha
39 - 0 - 0.37888 Ha
40 - 0 - 0.45095 Ha
41 - 0 - 0.48735 Ha
42 - 0 - 0.50011 Ha
43 - 0 - 0.5135 Ha
44 - 0 - 0.52535 Ha
45 - 0 - 0.55323 Ha
46 - 0 - 0.56863 Ha
47 - 0 - 0.59459 Ha
48 - 0 - 0.59967 Ha
49 - 0 - 0.61654 Ha
50 - 0 - 0.62831 Ha
51 - 0 - 0.63819 Ha
52 - 0 - 0.66677 Ha
53 - 0 - 0.67625 Ha
54 - 0 - 0.70312 Ha
55 - 0 - 0.71749 Ha
56 - 0 - 0.72978 Ha
57 - 0 - 0.75832 Ha
58 - 0 - 0.78489 Ha
59 - 0 - 0.83368 Ha
60 - 0 - 0.84415 Ha
61 - 0 - 0.85195 Ha
62 - 0 - 0.87548 Ha
63 - 0 - 0.89416 Ha
64 - 0 - 0.91251 Ha
65 - 0 - 0.93766 Ha
66 - 0 - 0.95037 Ha
67 - 0 - 0.98333 Ha
68 - 0 - 1.07753 Ha
69 - 0 - 1.10284 Ha
70 - 0 - 1.14823 Ha
71 - 0 - 1.1727 Ha
72 - 0 - 1.26177 Ha
73 - 0 - 1.28342 Ha
74 - 0 - 1.32846 Ha
75 - 0 - 1.346 Ha
76 - 0 - 1.44401 Ha
77 - 0 - 1.44828 Ha
78 - 0 - 1.47988 Ha
79 - 0 - 1.52988 Ha
80 - 0 - 1.56391 Ha
81 - 0 - 1.67486 Ha
82 - 0 - 1.73439 Ha
83 - 0 - 1.78051 Ha
84 - 0 - 1.79514 Ha
85 - 0 - 1.85684 Ha
86 - 0 - 1.87621 Ha
87 - 0 - 1.89263 Ha
88 - 0 - 1.95075 Ha
89 - 0 - 2.03457 Ha
90 - 0 - 2.08605 Ha
91 - 0 - 2.12205 Ha
92 - 0 - 2.1564 Ha
93 - 0 - 2.16945 Ha
94 - 0 - 2.21816 Ha
95 - 0 - 2.24032 Ha
96 - 0 - 2.25703 Ha
97 - 0 - 2.29344 Ha
98 - 0 - 2.33699 Ha
99 - 0 - 2.37409 Ha
100 - 0 - 2.46658 Ha
101 - 0 - 2.47888 Ha
102 - 0 - 2.55381 Ha
103 - 0 - 2.69666 Ha
104 - 0 - 2.73141 Ha
105 - 0 - 2.7455 Ha
106 - 0 - 2.79171 Ha
107 - 0 - 2.82226 Ha
108 - 0 - 2.84758 Ha
109 - 0 - 3.12743 Ha
110 - 0 - 3.40223 Ha
111 - 0 - 4.06971 Ha
112 - 0 - 4.10188 Ha
113 - 0 - 4.12173 Ha
114 - 0 - 4.24714 Ha
115 - 0 - 4.34453 Ha
116 - 0 - 4.39383 Ha
117 - 0 - 4.69293 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.69358  
2 C -0.07569  
3 C -0.23469  
4 C -0.23198  
5 C -0.28504  
6 C 0.01973  
7 C 0.02416  
8 H 0.24602  
9 H 0.24566  
10 H 0.24272  
11 H 0.25125  
12 H 0.24020  
13 H 0.25125  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994388 - -10.190824282 Hartree
2 C1 Val(2s) 1.102734203 - -0.187935126 Hartree
3 C1 Ryd(3s) 0.000254018 - 1.375472637 Hartree
4 C1 Ryd(4s) 0.000013333 - 4.158667951 Hartree
5 C1 Val(2p) 1.251386889 - -0.092029233 Hartree
6 C1 Ryd(3p) 0.002194866 - 0.664197929 Hartree
7 C1 Val(2p) 1.082228906 - -0.059289621 Hartree
8 C1 Ryd(3p) 0.000752254 - 0.513950755 Hartree
9 C1 Val(2p) 1.249576238 - -0.093455619 Hartree
10 C1 Ryd(3p) 0.000333558 - 0.632316540 Hartree
11 C1 Ryd(3d) 0.000418106 - 2.043556951 Hartree
12 C1 Ryd(3d) 0.000843484 - 1.974084550 Hartree
13 C1 Ryd(3d) 0.000804906 - 1.961942019 Hartree
14 C1 Ryd(3d) 0.001103929 - 2.216498905 Hartree
15 C1 Ryd(3d) 0.000936462 - 2.095923479 Hartree
16 C2 Cor(1s) 1.999996364 - -10.225231121 Hartree
17 C2 Val(2s) 0.914033775 - -0.086455105 Hartree
18 C2 Ryd(3s) 0.001112012 - 1.004933213 Hartree
19 C2 Ryd(4s) 0.000072379 - 4.290949704 Hartree
20 C2 Val(2p) 1.052501512 - -0.023167646 Hartree
21 C2 Ryd(3p) 0.005133337 - 0.864916019 Hartree
22 C2 Val(2p) 1.083934615 - -0.027456491 Hartree
23 C2 Ryd(3p) 0.003608803 - 1.108078892 Hartree
24 C2 Val(2p) 1.009820224 - -0.107506761 Hartree
25 C2 Ryd(3p) 0.001651987 - 0.684662101 Hartree
26 C2 Ryd(3d) 0.000972817 - 2.492987033 Hartree
27 C2 Ryd(3d) 0.000525587 - 1.921649983 Hartree
28 C2 Ryd(3d) 0.000723747 - 1.924394027 Hartree
29 C2 Ryd(3d) 0.001071099 - 2.367912241 Hartree
30 C2 Ryd(3d) 0.000529502 - 2.288845133 Hartree
31 C3 Cor(1s) 1.999996500 - -10.197270978 Hartree
32 C3 Val(2s) 0.971007307 - -0.101050175 Hartree
33 C3 Ryd(3s) 0.000778756 - 1.059887620 Hartree
34 C3 Ryd(4s) 0.000073898 - 4.201086274 Hartree
35 C3 Val(2p) 1.150774544 - -0.040337946 Hartree
36 C3 Ryd(3p) 0.004304339 - 1.052072659 Hartree
37 C3 Val(2p) 1.075724847 - -0.007750312 Hartree
38 C3 Ryd(3p) 0.002959485 - 0.799895367 Hartree
39 C3 Val(2p) 1.025098117 - -0.107225192 Hartree
40 C3 Ryd(3p) 0.000509847 - 0.625475725 Hartree
41 C3 Ryd(3d) 0.000899219 - 2.344626675 Hartree
42 C3 Ryd(3d) 0.000348873 - 1.808371412 Hartree
43 C3 Ryd(3d) 0.000490048 - 1.916392259 Hartree
44 C3 Ryd(3d) 0.000976336 - 2.369276074 Hartree
45 C3 Ryd(3d) 0.000746164 - 2.227800764 Hartree
46 C4 Cor(1s) 1.999996470 - -10.198965167 Hartree
47 C4 Val(2s) 0.980054485 - -0.108661327 Hartree
48 C4 Ryd(3s) 0.000845845 - 1.041462115 Hartree
49 C4 Ryd(4s) 0.000075418 - 4.201042474 Hartree
50 C4 Val(2p) 1.128811945 - -0.032728976 Hartree
51 C4 Ryd(3p) 0.004433224 - 0.980718428 Hartree
52 C4 Val(2p) 1.101919013 - -0.015041109 Hartree
53 C4 Ryd(3p) 0.003770029 - 0.827873951 Hartree
54 C4 Val(2p) 1.008015069 - -0.106382062 Hartree
55 C4 Ryd(3p) 0.000556342 - 0.622453492 Hartree
56 C4 Ryd(3d) 0.001051583 - 2.345279333 Hartree
57 C4 Ryd(3d) 0.000430003 - 1.829931111 Hartree
58 C4 Ryd(3d) 0.000462434 - 1.890365695 Hartree
59 C4 Ryd(3d) 0.000806531 - 2.355602043 Hartree
60 C4 Ryd(3d) 0.000753600 - 2.216850999 Hartree
61 C5 Cor(1s) 1.999996057 - -10.214084890 Hartree
62 C5 Val(2s) 0.995906698 - -0.114173841 Hartree
63 C5 Ryd(3s) 0.000842790 - 1.073052563 Hartree
64 C5 Ryd(4s) 0.000052343 - 4.156604964 Hartree
65 C5 Val(2p) 1.028310588 - -0.019058433 Hartree
66 C5 Ryd(3p) 0.005254082 - 0.638678595 Hartree
67 C5 Val(2p) 1.209575805 - -0.050932241 Hartree
68 C5 Ryd(3p) 0.004326043 - 1.054280885 Hartree
69 C5 Val(2p) 1.035880748 - -0.113564988 Hartree
70 C5 Ryd(3p) 0.000851547 - 0.612884046 Hartree
71 C5 Ryd(3d) 0.000892198 - 2.399011269 Hartree
72 C5 Ryd(3d) 0.000490402 - 1.919964906 Hartree
73 C5 Ryd(3d) 0.000513954 - 1.829494716 Hartree
74 C5 Ryd(3d) 0.001409990 - 2.314519793 Hartree
75 C5 Ryd(3d) 0.000737923 - 2.248108909 Hartree
76 C6 Cor(1s) 1.999996518 - -10.190920383 Hartree
77 C6 Val(2s) 0.960890568 - -0.049659551 Hartree
78 C6 Ryd(3s) 0.002141001 - 1.230638059 Hartree
79 C6 Ryd(4s) 0.000031595 - 4.069047257 Hartree
80 C6 Val(2p) 0.950236249 - -0.044710579 Hartree
81 C6 Ryd(3p) 0.004381453 - 0.644195047 Hartree
82 C6 Val(2p) 1.097287677 - 0.050343418 Hartree
83 C6 Ryd(3p) 0.003924028 - 0.766014488 Hartree
84 C6 Val(2p) 0.956815186 - -0.072414299 Hartree
85 C6 Ryd(3p) 0.000403247 - 0.639434170 Hartree
86 C6 Ryd(3d) 0.001284263 - 2.407015504 Hartree
87 C6 Ryd(3d) 0.000586973 - 1.835371278 Hartree
88 C6 Ryd(3d) 0.000785794 - 2.043593159 Hartree
89 C6 Ryd(3d) 0.000861749 - 2.419365023 Hartree
90 C6 Ryd(3d) 0.000639532 - 2.212977287 Hartree
91 C7 Cor(1s) 1.999996544 - -10.189449675 Hartree
92 C7 Val(2s) 0.948945960 - -0.043453043 Hartree
93 C7 Ryd(3s) 0.002223584 - 1.214276871 Hartree
94 C7 Ryd(4s) 0.000034678 - 4.095112862 Hartree
95 C7 Val(2p) 0.934702446 - -0.020158693 Hartree
96 C7 Ryd(3p) 0.004703114 - 0.668730939 Hartree
97 C7 Val(2p) 1.105393676 - 0.023110733 Hartree
98 C7 Ryd(3p) 0.003023664 - 0.771040296 Hartree
99 C7 Val(2p) 0.972413355 - -0.073962250 Hartree
100 C7 Ryd(3p) 0.000372641 - 0.651085656 Hartree
101 C7 Ryd(3d) 0.001236477 - 2.360313829 Hartree
102 C7 Ryd(3d) 0.000541714 - 1.865864910 Hartree
103 C7 Ryd(3d) 0.000745462 - 2.011814804 Hartree
104 C7 Ryd(3d) 0.000896159 - 2.482193112 Hartree
105 C7 Ryd(3d) 0.000615265 - 2.213198894 Hartree
106 H8 Val(1s) 0.753040054 - 0.110408774 Hartree
107 H8 Ryd(2s) 0.000942385 - 0.563732401 Hartree
108 H9 Val(1s) 0.753561818 - 0.105591396 Hartree
109 H9 Ryd(2s) 0.000782474 - 0.577765880 Hartree
110 H10 Val(1s) 0.756422673 - 0.101935970 Hartree
111 H10 Ryd(2s) 0.000855862 - 0.591111901 Hartree
112 H11 Val(1s) 0.747839923 - 0.095121270 Hartree
113 H11 Ryd(2s) 0.000914642 - 0.653390627 Hartree
114 H12 Val(1s) 0.759003510 - 0.092248103 Hartree
115 H12 Ryd(2s) 0.000796781 - 0.664489872 Hartree
116 H13 Val(1s) 0.747839923 - 0.095121270 Hartree
117 H13 Ryd(2s) 0.000914642 - 0.653390627 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994388 - -10.190824282 Hartree
2 CR(1)C2 s(100.00%) 1.999996364 - -10.225231121 Hartree
3 CR(1)C3 s(100.00%) 1.999996500 - -10.197270978 Hartree
4 CR(1)C4 s(100.00%) 1.999996470 - -10.198965167 Hartree
5 CR(1)C5 s(100.00%) 1.999996057 - -10.214084890 Hartree
6 CR(1)C6 s(100.00%) 1.999996518 - -10.190920383 Hartree
7 CR(1)C7 s(100.00%) 1.999996544 - -10.189449675 Hartree
8 BD(1)C1(C2) 1s(28.79%)p2.47(71.15%)d0.00(0.06%) 0.976643608 - -0.051518249 Hartree
9 BD(1)C2(C1) 2s(33.39%)p1.99(66.57%)d0.00(0.04%) 1.034483748 - -0.078681823 Hartree
10 BD(1)C1(H11) 1s(23.62%)p3.23(76.30%)d0.00(0.08%) 1.239393953 - -0.121567309 Hartree
11 BD(1)H11(C1) 11s(100.00%) 0.747838946 - 0.095791188 Hartree
12 BD(1)C1(H12) 1s(23.97%)p3.17(75.94%)d0.00(0.08%) 1.234998972 - -0.119686669 Hartree
13 BD(1)H12(C1) 12s(100.00%) 0.759003342 - 0.092520944 Hartree
14 BD(1)C1(H13) 1s(23.62%)p3.23(76.30%)d0.00(0.08%) 1.239393953 - -0.121567309 Hartree
15 BD(1)H13(C1) 13s(100.00%) 0.747838946 - 0.095791188 Hartree
16 BD(1)C2(C3) 2s(35.73%)p1.80(64.22%)d0.00(0.05%) 1.009725635 - -0.022971421 Hartree
17 BD(1)C3(C2) 3s(35.40%)p1.82(64.54%)d0.00(0.06%) 0.972217809 - -0.007065455 Hartree
18 BD(2)C2(C3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.010122823 - -0.107543883 Hartree
19 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.025379105 - -0.107421475 Hartree
20 BD(1)C2(C7) 2s(30.79%)p2.25(69.14%)d0.00(0.06%) 1.008740366 - -0.028279434 Hartree
21 BD(1)C7(C2) 7s(49.48%)p1.02(50.45%)d0.00(0.07%) 0.995124946 - -0.007273513 Hartree
22 BD(1)C3(C4) 3s(36.34%)p1.75(63.60%)d0.00(0.06%) 1.000568095 - -0.009803949 Hartree
23 BD(1)C4(C3) 4s(36.16%)p1.76(63.78%)d0.00(0.06%) 0.994690050 - -0.007075356 Hartree
24 BD(1)C3(H10) 3s(28.19%)p2.54(71.73%)d0.00(0.08%) 1.228805851 - -0.115802257 Hartree
25 BD(1)H10(C3) 10s(100.00%) 0.756420748 - 0.102802249 Hartree
26 BD(1)C4(C5) 4s(35.26%)p1.83(64.68%)d0.00(0.06%) 0.988538878 - -0.015255042 Hartree
27 BD(1)C5(C4) 5s(36.84%)p1.71(63.09%)d0.00(0.06%) 0.991672955 - -0.014166728 Hartree
28 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.008371016 - -0.106981347 Hartree
29 BD(2)C5(C4) 5s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.036584609 - -0.114091825 Hartree
30 BD(1)C4(H9) 4s(28.52%)p2.50(71.40%)d0.00(0.08%) 1.232085271 - -0.116280865 Hartree
31 BD(1)H9(C4) 9s(100.00%) 0.753560387 - 0.106344312 Hartree
32 BD(1)C5(C6) 5s(31.92%)p2.13(68.01%)d0.00(0.07%) 0.991121700 - -0.020068694 Hartree
33 BD(1)C6(C5) 6s(49.49%)p1.02(50.44%)d0.00(0.07%) 1.008359978 - -0.014612852 Hartree
34 BD(1)C5(H8) 5s(31.14%)p2.21(68.79%)d0.00(0.07%) 1.256267032 - -0.132546990 Hartree
35 BD(1)H8(C5) 8s(100.00%) 0.753032685 - 0.112109147 Hartree
36 BD(1)C6(C7) 6s(50.14%)p0.99(49.77%)d0.00(0.09%) 0.997368323 - 0.063445638 Hartree
37 BD(1)C7(C6) 7s(50.21%)p0.99(49.70%)d0.00(0.09%) 1.003936328 - 0.057218141 Hartree
38 BD(2)C6(C7) 6s(0.46%)p99.99(99.44%)d0.21(0.10%) 1.009697909 - -0.073481759 Hartree
39 BD(2)C7(C6) 7s(0.38%)p99.99(99.52%)d0.25(0.10%) 0.996771190 - -0.072853308 Hartree
40 BD(3)C6(C7) 6s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.957376979 - -0.071258676 Hartree
41 BD(3)C7(C6) 7s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.972936802 - -0.072327087 Hartree
42 RY(1)C1 s(0.00%)p1.00(93.59%)d0.07(6.40%) 0.002202823 - 0.768171797 Hartree
43 RY(2)C1 s(0.00%)p1.00(45.02%)d1.22(54.98%) 0.000650759 - 1.426390834 Hartree
44 RY(3)C1 s(29.40%)p2.34(68.79%)d0.06(1.80%) 0.000201317 - 0.774051771 Hartree
45 RY(4)C1 s(43.49%)p0.55(24.12%)d0.74(32.38%) 0.000041644 - 1.482753123 Hartree
46 RY(5)C1 s(0.00%)p1.00(49.17%)d1.03(50.83%) 0.000028308 - 1.312156822 Hartree
47 RY(6)C1 s(67.85%)p0.05(3.40%)d0.42(28.76%) 0.000017486 - 3.065164331 Hartree
48 RY(7)C1 s(0.00%)p1.00(5.92%)d15.90(94.08%) 0.000003109 - 1.825068669 Hartree
49 RY(8)C1 s(28.54%)p0.28(8.12%)d2.22(63.34%) 0.000001885 - 2.165214207 Hartree
50 RY(9)C1 s(28.38%)p0.07(2.09%)d2.45(69.53%) 0.000002861 - 2.692054686 Hartree
51 RY(10)C1 s(2.33%)p0.04(0.08%)d41.84(97.59%) 0.000000472 - 2.107215412 Hartree
52 RY(1)C2 s(7.96%)p10.56(84.05%)d1.00(7.99%) 0.005107142 - 1.066503014 Hartree
53 RY(2)C2 s(4.33%)p20.12(87.17%)d1.96(8.50%) 0.003574818 - 1.156197998 Hartree
54 RY(3)C2 s(0.00%)p1.00(85.26%)d0.17(14.74%) 0.001832062 - 0.872031971 Hartree
55 RY(4)C2 s(51.77%)p0.34(17.65%)d0.59(30.58%) 0.001014178 - 1.447520653 Hartree
56 RY(5)C2 s(0.00%)p1.00(1.05%)d94.43(98.95%) 0.000606504 - 1.908845452 Hartree
57 RY(6)C2 s(13.81%)p0.57(7.92%)d5.67(78.27%) 0.000169126 - 2.533275715 Hartree
58 RY(7)C2 s(0.00%)p1.00(13.75%)d6.27(86.25%) 0.000160157 - 1.749865810 Hartree
59 RY(8)C2 s(43.06%)p0.02(0.79%)d1.30(56.15%) 0.000117561 - 2.081050439 Hartree
60 RY(9)C2 s(78.44%)p0.03(2.48%)d0.24(19.08%) 0.000036456 - 3.852973723 Hartree
61 RY(10)C2 s(0.72%)p0.01(0.01%)d99.99(99.27%) 0.000000821 - 2.273954129 Hartree
62 RY(1)C3 s(0.18%)p99.99(92.54%)d39.77(7.28%) 0.004095975 - 1.255305716 Hartree
63 RY(2)C3 s(0.28%)p99.99(97.78%)d6.84(1.94%) 0.001830950 - 0.778216241 Hartree
64 RY(3)C3 s(0.00%)p1.00(1.04%)d95.04(98.96%) 0.000653645 - 1.923337230 Hartree
65 RY(4)C3 s(81.60%)p0.03(2.12%)d0.20(16.28%) 0.000581122 - 1.165212458 Hartree
66 RY(5)C3 s(0.00%)p1.00(88.17%)d0.13(11.83%) 0.000407173 - 0.734390091 Hartree
67 RY(6)C3 s(7.02%)p0.22(1.53%)d13.02(91.45%) 0.000112033 - 2.220897635 Hartree
68 RY(7)C3 s(96.72%)p0.00(0.36%)d0.03(2.92%) 0.000026104 - 4.177545542 Hartree
69 RY(8)C3 s(8.90%)p0.57(5.03%)d9.67(86.07%) 0.000006605 - 2.214784603 Hartree
70 RY(9)C3 s(0.00%)p1.00(10.83%)d8.24(89.17%) 0.000006962 - 1.692708359 Hartree
71 RY(10)C3 s(5.37%)p0.14(0.77%)d17.49(93.86%) 0.000000350 - 2.226216466 Hartree
72 RY(1)C4 s(0.82%)p99.99(91.96%)d8.85(7.22%) 0.004246129 - 1.251081491 Hartree
73 RY(2)C4 s(2.36%)p40.83(96.15%)d0.63(1.49%) 0.002229294 - 0.743398152 Hartree
74 RY(3)C4 s(0.00%)p1.00(0.26%)d99.99(99.74%) 0.000716686 - 1.934364773 Hartree
75 RY(4)C4 s(81.67%)p0.07(5.63%)d0.16(12.69%) 0.000586531 - 1.078644612 Hartree
76 RY(5)C4 s(0.00%)p1.00(86.37%)d0.16(13.63%) 0.000376118 - 0.746708956 Hartree
77 RY(6)C4 s(6.06%)p0.11(0.68%)d15.39(93.26%) 0.000106312 - 2.250768347 Hartree
78 RY(7)C4 s(99.08%)p0.00(0.16%)d0.01(0.76%) 0.000036373 - 4.215152497 Hartree
79 RY(8)C4 s(7.44%)p0.73(5.45%)d11.70(87.11%) 0.000002157 - 2.164482006 Hartree
80 RY(9)C4 s(0.00%)p1.00(13.42%)d6.45(86.58%) 0.000000027 - 1.662275855 Hartree
81 RY(10)C4 s(2.63%)p0.04(0.11%)d36.93(97.26%) 0.000000679 - 2.247482088 Hartree
82 RY(1)C5 s(4.69%)p17.26(80.95%)d3.06(14.36%) 0.004762387 - 1.190279332 Hartree
83 RY(2)C5 s(0.44%)p99.99(97.75%)d4.10(1.81%) 0.002808482 - 0.784885072 Hartree
84 RY(3)C5 s(0.00%)p1.00(44.49%)d1.25(55.51%) 0.000622465 - 1.322033627 Hartree
85 RY(4)C5 s(53.72%)p0.23(12.12%)d0.64(34.16%) 0.000573419 - 1.385413096 Hartree
86 RY(5)C5 s(0.00%)p1.00(47.25%)d1.12(52.75%) 0.000529432 - 1.284729743 Hartree
87 RY(6)C5 s(56.20%)p0.01(0.76%)d0.77(43.04%) 0.000063361 - 3.155452157 Hartree
88 RY(7)C5 s(45.46%)p0.08(3.57%)d1.12(50.97%) 0.000036367 - 2.103910505 Hartree
89 RY(8)C5 s(34.72%)p0.14(4.86%)d1.74(60.41%) 0.000002715 - 2.908709186 Hartree
90 RY(9)C5 s(0.00%)p1.00(8.32%)d11.02(91.68%) 0.000000145 - 1.756107135 Hartree
91 RY(10)C5 s(4.86%)p0.02(0.09%)d19.56(95.05%) 0.000000043 - 2.338225527 Hartree
92 RY(1)C6 s(4.53%)p21.00(95.20%)d0.06(0.27%) 0.003680501 - 0.772347583 Hartree
93 RY(2)C6 s(2.07%)p44.35(91.97%)d2.87(5.96%) 0.002341157 - 0.787542445 Hartree
94 RY(3)C6 s(0.00%)p1.00(5.67%)d16.65(94.33%) 0.000812149 - 1.956879972 Hartree
95 RY(4)C6 s(0.00%)p1.00(83.78%)d0.19(16.22%) 0.000401602 - 0.807641720 Hartree
96 RY(5)C6 s(80.45%)p0.07(5.27%)d0.18(14.28%) 0.000155140 - 1.213654112 Hartree
97 RY(6)C6 s(12.28%)p0.38(4.64%)d6.77(83.08%) 0.000052160 - 2.298681348 Hartree
98 RY(7)C6 s(96.54%)p0.01(0.55%)d0.03(2.91%) 0.000020117 - 4.101286160 Hartree
99 RY(8)C6 s(3.30%)p0.80(2.63%)d28.50(94.07%) 0.000002326 - 2.162898619 Hartree
100 RY(9)C6 s(0.00%)p1.00(10.64%)d8.39(89.36%) 0.000000470 - 1.752721291 Hartree
101 RY(10)C6 s(0.73%)p0.12(0.09%)d99.99(99.18%) 0.000000505 - 2.393464659 Hartree
102 RY(1)C7 s(3.26%)p29.41(95.93%)d0.25(0.81%) 0.003096510 - 0.730740136 Hartree
103 RY(2)C7 s(0.43%)p99.99(94.63%)d11.58(4.94%) 0.002559192 - 0.811282989 Hartree
104 RY(3)C7 s(0.00%)p1.00(0.65%)d99.99(99.35%) 0.000712420 - 2.024369640 Hartree
105 RY(4)C7 s(0.00%)p1.00(88.45%)d0.13(11.55%) 0.000422288 - 0.750801353 Hartree
106 RY(5)C7 s(86.03%)p0.04(3.07%)d0.13(10.90%) 0.000210979 - 1.209424473 Hartree
107 RY(6)C7 s(6.66%)p0.47(3.14%)d13.55(90.20%) 0.000060761 - 2.340500340 Hartree
108 RY(7)C7 s(97.67%)p0.01(1.02%)d0.01(1.31%) 0.000012189 - 4.116342686 Hartree
109 RY(8)C7 s(4.05%)p0.60(2.42%)d23.10(93.54%) 0.000002714 - 2.287144653 Hartree
110 RY(9)C7 s(0.00%)p1.00(10.98%)d8.11(89.02%) 0.000001662 - 1.751959215 Hartree
111 RY(10)C7 s(1.83%)p0.07(0.12%)d53.67(98.05%) 0.000000213 - 2.291839201 Hartree
112 RY(1)H8 s(100.00%) 0.000949754 - 0.562032027 Hartree
113 RY(1)H9 s(100.00%) 0.000783906 - 0.577012964 Hartree
114 RY(1)H10 s(100.00%) 0.000857787 - 0.590245622 Hartree
115 RY(1)H11 s(100.00%) 0.000915619 - 0.652720709 Hartree
116 RY(1)H12 s(100.00%) 0.000796949 - 0.664217032 Hartree
117 RY(1)H13 s(100.00%) 0.000915619 - 0.652720709 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999994388 - -10.190824282 Hartree
2 CR(1)C2 2 1.999996364 - -10.225231121 Hartree
3 CR(1)C3 3 1.999996500 - -10.197270978 Hartree
4 CR(1)C4 4 1.999996470 - -10.198965167 Hartree
5 CR(1)C5 5 1.999996057 - -10.214084890 Hartree
6 CR(1)C6 6 1.999996518 - -10.190920383 Hartree
7 CR(1)C7 7 1.999996544 - -10.189449675 Hartree
8 BD(1)C1-C2 8, 9 1.988922491 - -0.550771857 Hartree
9 BD(1)C1-H11 10, 11 1.979364426 - -0.471475605 Hartree
10 BD(1)C1-H12 12, 13 1.989416775 - -0.474696286 Hartree
11 BD(1)C1-H13 14, 15 1.979364426 - -0.471475605 Hartree
12 BD(1)C2-C3 16, 17 1.957080678 - -0.580531845 Hartree
13 BD(2)C2-C3 18, 19 1.690497798 - -0.244790243 Hartree
14 BD(1)C2-C7 20, 21 1.976801503 - -0.595284425 Hartree
15 BD(1)C3-C4 22, 23 1.983659171 - -0.583833528 Hartree
16 BD(1)C3-H10 24, 25 1.973322590 - -0.483879169 Hartree
17 BD(1)C4-C5 26, 27 1.961949899 - -0.582108663 Hartree
18 BD(2)C4-C5 28, 29 1.710324548 - -0.247213064 Hartree
19 BD(1)C4-H9 30, 31 1.974379218 - -0.485695347 Hartree
20 BD(1)C5-C6 32, 33 1.981348251 - -0.595448166 Hartree
21 BD(1)C5-H8 34, 35 1.988899195 - -0.499588470 Hartree
22 BD(1)C6-C7 36, 37 1.989487627 - -0.645460417 Hartree
23 BD(2)C6-C7 38, 39 1.929265019 - -0.280681191 Hartree
24 BD(3)C6-C7 40, 41 1.688484628 - -0.257159804 Hartree
25 BD*(1)C1-C2 0.022204865 - 0.420571785 Hartree
26 BD*(1)C1-H11 0.007868473 - 0.445699483 Hartree
27 BD*(1)C1-H12 0.004585539 - 0.447530560 Hartree
28 BD*(1)C1-H13 0.007868473 - 0.445699483 Hartree
29 BD*(1)C2-C3 0.024862767 - 0.550494969 Hartree
30 BD*(2)C2-C3 0.345004130 β 0.029824885 Hartree
31 BD*(1)C2-C7 0.027063809 β 0.559731479 Hartree
32 BD*(1)C3-C4 0.011598974 β 0.566954224 Hartree
33 BD*(1)C3-H10 0.011904009 β 0.470879161 Hartree
34 BD*(1)C4-C5 0.018261934 β 0.552686893 Hartree
35 BD*(2)C4-C5 0.334631077 β 0.026139892 Hartree
36 BD*(1)C4-H9 0.011266440 β 0.475758795 Hartree
37 BD*(1)C5-C6 0.018133427 β 0.560766620 Hartree
38 BD*(1)C5-H8 0.020400523 β 0.479150628 Hartree
39 BD*(1)C6-C7 0.011817024 β 0.766124197 Hartree
40 BD*(2)C6-C7 0.077204080 β 0.134346124 Hartree
41 BD*(3)C6-C7 0.241829154 β 0.113574041 Hartree
42 RY(1)C1 42 0.002202823 β 0.768171797 Hartree
43 RY(2)C1 43 0.000650759 β 1.426390834 Hartree
44 RY(3)C1 44 0.000201317 β 0.774051771 Hartree
45 RY(4)C1 45 0.000041644 β 1.482753123 Hartree
46 RY(5)C1 46 0.000028308 β 1.312156822 Hartree
47 RY(6)C1 47 0.000017486 β 3.065164331 Hartree
48 RY(7)C1 48 0.000003109 β 1.825068669 Hartree
49 RY(8)C1 49 0.000001885 β 2.165214207 Hartree
50 RY(9)C1 50 0.000002861 β 2.692054686 Hartree
51 RY(10)C1 51 0.000000472 β 2.107215412 Hartree
52 RY(1)C2 52 0.005107142 β 1.066503014 Hartree
53 RY(2)C2 53 0.003574818 β 1.156197998 Hartree
54 RY(3)C2 54 0.001832062 β 0.872031971 Hartree
55 RY(4)C2 55 0.001014178 β 1.447520653 Hartree
56 RY(5)C2 56 0.000606504 β 1.908845452 Hartree
57 RY(6)C2 57 0.000169126 β 2.533275715 Hartree
58 RY(7)C2 58 0.000160157 β 1.749865810 Hartree
59 RY(8)C2 59 0.000117561 β 2.081050439 Hartree
60 RY(9)C2 60 0.000036456 β 3.852973723 Hartree
61 RY(10)C2 61 0.000000821 β 2.273954129 Hartree
62 RY(1)C3 62 0.004095975 β 1.255305716 Hartree
63 RY(2)C3 63 0.001830950 β 0.778216241 Hartree
64 RY(3)C3 64 0.000653645 β 1.923337230 Hartree
65 RY(4)C3 65 0.000581122 β 1.165212458 Hartree
66 RY(5)C3 66 0.000407173 β 0.734390091 Hartree
67 RY(6)C3 67 0.000112033 β 2.220897635 Hartree
68 RY(7)C3 68 0.000026104 β 4.177545542 Hartree
69 RY(8)C3 69 0.000006605 β 2.214784603 Hartree
70 RY(9)C3 70 0.000006962 β 1.692708359 Hartree
71 RY(10)C3 71 0.000000350 β 2.226216466 Hartree
72 RY(1)C4 72 0.004246129 β 1.251081491 Hartree
73 RY(2)C4 73 0.002229294 β 0.743398152 Hartree
74 RY(3)C4 74 0.000716686 β 1.934364773 Hartree
75 RY(4)C4 75 0.000586531 β 1.078644612 Hartree
76 RY(5)C4 76 0.000376118 β 0.746708956 Hartree
77 RY(6)C4 77 0.000106312 β 2.250768347 Hartree
78 RY(7)C4 78 0.000036373 β 4.215152497 Hartree
79 RY(8)C4 79 0.000002157 β 2.164482006 Hartree
80 RY(9)C4 80 0.000000027 β 1.662275855 Hartree
81 RY(10)C4 81 0.000000679 β 2.247482088 Hartree
82 RY(1)C5 82 0.004762387 β 1.190279332 Hartree
83 RY(2)C5 83 0.002808482 β 0.784885072 Hartree
84 RY(3)C5 84 0.000622465 β 1.322033627 Hartree
85 RY(4)C5 85 0.000573419 β 1.385413096 Hartree
86 RY(5)C5 86 0.000529432 β 1.284729743 Hartree
87 RY(6)C5 87 0.000063361 β 3.155452157 Hartree
88 RY(7)C5 88 0.000036367 β 2.103910505 Hartree
89 RY(8)C5 89 0.000002715 β 2.908709186 Hartree
90 RY(9)C5 90 0.000000145 β 1.756107135 Hartree
91 RY(10)C5 91 0.000000043 β 2.338225527 Hartree
92 RY(1)C6 92 0.003680501 β 0.772347583 Hartree
93 RY(2)C6 93 0.002341157 β 0.787542445 Hartree
94 RY(3)C6 94 0.000812149 β 1.956879972 Hartree
95 RY(4)C6 95 0.000401602 β 0.807641720 Hartree
96 RY(5)C6 96 0.000155140 β 1.213654112 Hartree
97 RY(6)C6 97 0.000052160 β 2.298681348 Hartree
98 RY(7)C6 98 0.000020117 β 4.101286160 Hartree
99 RY(8)C6 99 0.000002326 β 2.162898619 Hartree
100 RY(9)C6 100 0.000000470 β 1.752721291 Hartree
101 RY(10)C6 101 0.000000505 β 2.393464659 Hartree
102 RY(1)C7 102 0.003096510 β 0.730740136 Hartree
103 RY(2)C7 103 0.002559192 β 0.811282989 Hartree
104 RY(3)C7 104 0.000712420 β 2.024369640 Hartree
105 RY(4)C7 105 0.000422288 β 0.750801353 Hartree
106 RY(5)C7 106 0.000210979 β 1.209424473 Hartree
107 RY(6)C7 107 0.000060761 β 2.340500340 Hartree
108 RY(7)C7 108 0.000012189 β 4.116342686 Hartree
109 RY(8)C7 109 0.000002714 β 2.287144653 Hartree
110 RY(9)C7 110 0.000001662 β 1.751959215 Hartree
111 RY(10)C7 111 0.000000213 β 2.291839201 Hartree
112 RY(1)H8 112 0.000949754 β 0.562032027 Hartree
113 RY(1)H9 113 0.000783906 β 0.577012964 Hartree
114 RY(1)H10 114 0.000857787 β 0.590245622 Hartree
115 RY(1)H11 115 0.000915619 β 0.652720709 Hartree
116 RY(1)H12 116 0.000796949 β 0.664217032 Hartree
117 RY(1)H13 117 0.000915619 β 0.652720709 Hartree

Quote

YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES.