WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C7H13(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-274.283126855 Hartree
Dipole Moment	0.8219 Debye
Server	batch (522417)
CPU time	87.1 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.6630788	0.15554356608
b	2.0972396	0.06995638296
c	1.6098257	0.05369800530

Display Range		- / 131
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.46785 Hartree
2	-	2	-10.41124 Hartree
3	-	2	-10.40619 Hartree
4	-	2	-10.38833 Hartree
5	-	2	-10.38051 Hartree
6	-	2	-10.36456 Hartree
7	-	2	-10.34959 Hartree
8	-	2	-1.06170 Hartree
9	-	2	-0.96375 Hartree
10	-	2	-0.94268 Hartree
11	-	2	-0.86796 Hartree
12	-	2	-0.80576 Hartree
13	-	2	-0.77911 Hartree
14	-	2	-0.76191 Hartree
15	-	2	-0.67359 Hartree
16	-	2	-0.66022 Hartree
17	-	2	-0.63759 Hartree
18	-	2	-0.61573 Hartree
19	-	2	-0.59493 Hartree
20	-	2	-0.59122 Hartree
21	-	2	-0.56441 Hartree
22	-	2	-0.55900 Hartree
23	-	2	-0.54346 Hartree
24	-	2	-0.52916 Hartree
25	-	2	-0.51875 Hartree
26	-	2	-0.51553 Hartree
27	-	2	-0.50466 Hartree
28	-	0	-0.28856 Hartree
29	-	0	-0.08726 Hartree
30	-	0	-0.07847 Hartree
31	-	0	-0.06281 Hartree
32	-	0	-0.05606 Hartree
33	-	0	-0.03612 Hartree
34	-	0	-0.01944 Hartree
35	-	0	-0.01253 Hartree
36	-	0	-0.00719 Hartree
37	-	0	-0.00072 Hartree
38	-	0	0.00990 Hartree
39	-	0	0.01654 Hartree
40	-	0	0.02315 Hartree
41	-	0	0.02716 Hartree
42	-	0	0.03256 Hartree
43	-	0	0.04379 Hartree
44	-	0	0.07162 Hartree
45	-	0	0.07923 Hartree
46	-	0	0.09840 Hartree
47	-	0	0.11806 Hartree
48	-	0	0.14419 Hartree
49	-	0	0.30173 Hartree
50	-	0	0.30671 Hartree
51	-	0	0.31910 Hartree
52	-	0	0.33135 Hartree
53	-	0	0.37355 Hartree
54	-	0	0.37960 Hartree
55	-	0	0.39106 Hartree
56	-	0	0.40055 Hartree
57	-	0	0.43528 Hartree
58	-	0	0.46076 Hartree
59	-	0	0.46844 Hartree
60	-	0	0.49342 Hartree
61	-	0	0.51876 Hartree
62	-	0	0.54750 Hartree
63	-	0	0.56557 Hartree
64	-	0	0.59788 Hartree
65	-	0	0.60247 Hartree
66	-	0	0.63159 Hartree
67	-	0	0.65081 Hartree
68	-	0	0.65396 Hartree
69	-	0	0.67975 Hartree
70	-	0	0.69331 Hartree
71	-	0	0.71612 Hartree
72	-	0	0.72139 Hartree
73	-	0	0.72970 Hartree
74	-	0	0.74648 Hartree
75	-	0	0.75479 Hartree
76	-	0	0.75974 Hartree
77	-	0	0.76638 Hartree
78	-	0	0.78083 Hartree
79	-	0	0.79472 Hartree
80	-	0	0.81632 Hartree
81	-	0	0.88537 Hartree
82	-	0	0.97948 Hartree
83	-	0	1.01113 Hartree
84	-	0	1.08233 Hartree
85	-	0	1.11530 Hartree
86	-	0	1.12589 Hartree
87	-	0	1.19163 Hartree
88	-	0	1.26548 Hartree
89	-	0	1.32387 Hartree
90	-	0	1.34851 Hartree
91	-	0	1.40191 Hartree
92	-	0	1.49086 Hartree
93	-	0	1.52170 Hartree
94	-	0	1.55481 Hartree
95	-	0	1.56271 Hartree
96	-	0	1.61234 Hartree
97	-	0	1.64528 Hartree
98	-	0	1.67799 Hartree
99	-	0	1.72112 Hartree
100	-	0	1.75435 Hartree
101	-	0	1.78978 Hartree
102	-	0	1.81136 Hartree
103	-	0	1.82708 Hartree
104	-	0	1.83194 Hartree
105	-	0	1.84868 Hartree
106	-	0	1.91713 Hartree
107	-	0	1.95357 Hartree
108	-	0	1.98284 Hartree
109	-	0	2.01106 Hartree
110	-	0	2.07630 Hartree
111	-	0	2.11706 Hartree
112	-	0	2.12682 Hartree
113	-	0	2.15477 Hartree
114	-	0	2.16807 Hartree
115	-	0	2.21162 Hartree
116	-	0	2.24481 Hartree
117	-	0	2.28877 Hartree
118	-	0	2.30292 Hartree
119	-	0	2.38646 Hartree
120	-	0	2.43703 Hartree
121	-	0	2.53649 Hartree
122	-	0	2.55013 Hartree
123	-	0	2.56892 Hartree
124	-	0	2.64598 Hartree
125	-	0	3.93957 Hartree
126	-	0	4.01564 Hartree
127	-	0	4.05004 Hartree
128	-	0	4.13713 Hartree
129	-	0	4.32592 Hartree
130	-	0	4.35012 Hartree
131	-	0	4.38825 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.50261
2	C	-0.42792
3	C	-0.54502
4	C	0.20149
5	C	-0.29663
6	C	-0.40256
7	H	0.26978
8	H	0.31247
9	C	-0.69803
10	H	0.27902
11	H	0.25532
12	H	0.26989
13	H	0.29749
14	H	0.27214
15	H	0.30579
16	H	0.28690
17	H	0.29347
18	H	0.26180
19	H	0.30281
20	H	0.26440

Display Range		- / 131
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993980	-10.364522740 Hartree
2	C1 Val(2s)	1.045479551	-0.344994155 Hartree
3	C1 Ryd(3s)	0.000602997	1.298538719 Hartree
4	C1 Ryd(4s)	0.000044895	4.130329196 Hartree
5	C1 Val(2p)	1.046695548	-0.230346701 Hartree
6	C1 Ryd(3p)	0.002256105	0.493589107 Hartree
7	C1 Val(2p)	1.157467865	-0.247917929 Hartree
8	C1 Ryd(3p)	0.002471785	0.545394435 Hartree
9	C1 Val(2p)	1.239885180	-0.257867791 Hartree
10	C1 Ryd(3p)	0.003623653	0.635997024 Hartree
11	C1 Ryd(3d)	0.000691213	1.942250159 Hartree
12	C1 Ryd(3d)	0.000460714	1.811068515 Hartree
13	C1 Ryd(3d)	0.000648660	1.824637100 Hartree
14	C1 Ryd(3d)	0.000809305	1.965073342 Hartree
15	C1 Ryd(3d)	0.001475053	2.023229812 Hartree
16	C2 Cor(1s)	1.999993962	-10.380465563 Hartree
17	C2 Val(2s)	1.073012402	-0.365115796 Hartree
18	C2 Ryd(3s)	0.000627104	1.367482072 Hartree
19	C2 Ryd(4s)	0.000028660	4.012694408 Hartree
20	C2 Val(2p)	1.165268299	-0.258156923 Hartree
21	C2 Ryd(3p)	0.003284592	0.559559725 Hartree
22	C2 Val(2p)	0.935530337	-0.229586836 Hartree
23	C2 Ryd(3p)	0.001467011	0.461737841 Hartree
24	C2 Val(2p)	1.241838753	-0.263861328 Hartree
25	C2 Ryd(3p)	0.002682284	0.613116215 Hartree
26	C2 Ryd(3d)	0.000778572	1.974560328 Hartree
27	C2 Ryd(3d)	0.000686721	1.845454254 Hartree
28	C2 Ryd(3d)	0.000332450	1.769634749 Hartree
29	C2 Ryd(3d)	0.000837631	1.901681654 Hartree
30	C2 Ryd(3d)	0.001556088	2.007059785 Hartree
31	C3 Cor(1s)	1.999993693	-10.388282998 Hartree
32	C3 Val(2s)	1.069364357	-0.371459525 Hartree
33	C3 Ryd(3s)	0.000736337	1.277939205 Hartree
34	C3 Ryd(4s)	0.000039508	4.121599940 Hartree
35	C3 Val(2p)	1.045217088	-0.255831597 Hartree
36	C3 Ryd(3p)	0.002441279	0.440805108 Hartree
37	C3 Val(2p)	1.156253148	-0.275611027 Hartree
38	C3 Ryd(3p)	0.003075404	0.543980346 Hartree
39	C3 Val(2p)	1.259000923	-0.285808236 Hartree
40	C3 Ryd(3p)	0.004748442	0.663177615 Hartree
41	C3 Ryd(3d)	0.000435990	1.927426342 Hartree
42	C3 Ryd(3d)	0.000465102	1.815715392 Hartree
43	C3 Ryd(3d)	0.000911132	1.813055652 Hartree
44	C3 Ryd(3d)	0.000976654	1.921419359 Hartree
45	C3 Ryd(3d)	0.001358899	1.996202536 Hartree
46	C4 Cor(1s)	1.999994995	-10.467811346 Hartree
47	C4 Val(2s)	1.037348581	-0.388404338 Hartree
48	C4 Ryd(3s)	0.000984682	1.097098207 Hartree
49	C4 Ryd(4s)	0.000062398	4.052085593 Hartree
50	C4 Val(2p)	0.991900099	-0.254863197 Hartree
51	C4 Ryd(3p)	0.002260201	0.536833858 Hartree
52	C4 Val(2p)	0.635468895	-0.294251770 Hartree
53	C4 Ryd(3p)	0.001494678	0.464046736 Hartree
54	C4 Val(2p)	1.121438019	-0.293686452 Hartree
55	C4 Ryd(3p)	0.002924383	0.696319146 Hartree
56	C4 Ryd(3d)	0.000740881	1.910035110 Hartree
57	C4 Ryd(3d)	0.000803203	1.891976452 Hartree
58	C4 Ryd(3d)	0.000569381	1.795431868 Hartree
59	C4 Ryd(3d)	0.001059429	1.907207885 Hartree
60	C4 Ryd(3d)	0.001457081	1.867577088 Hartree
61	C5 Cor(1s)	1.999993434	-10.411194030 Hartree
62	C5 Val(2s)	1.008414961	-0.358029442 Hartree
63	C5 Ryd(3s)	0.001267398	1.302946079 Hartree
64	C5 Ryd(4s)	0.000054693	4.188120261 Hartree
65	C5 Val(2p)	1.069593884	-0.258718265 Hartree
66	C5 Ryd(3p)	0.003862822	0.641155788 Hartree
67	C5 Val(2p)	0.979484225	-0.278166180 Hartree
68	C5 Ryd(3p)	0.002292591	0.476241732 Hartree
69	C5 Val(2p)	1.222895501	-0.289388774 Hartree
70	C5 Ryd(3p)	0.004153068	0.757781155 Hartree
71	C5 Ryd(3d)	0.001074979	1.958031019 Hartree
72	C5 Ryd(3d)	0.001285776	1.915149717 Hartree
73	C5 Ryd(3d)	0.000467983	1.807050393 Hartree
74	C5 Ryd(3d)	0.000551707	1.931098705 Hartree
75	C5 Ryd(3d)	0.001236395	1.984709468 Hartree
76	C6 Cor(1s)	1.999993851	-10.406144228 Hartree
77	C6 Val(2s)	1.093792292	-0.399985606 Hartree
78	C6 Ryd(3s)	0.001200798	1.338352221 Hartree
79	C6 Ryd(4s)	0.000025764	4.007612313 Hartree
80	C6 Val(2p)	1.077207285	-0.259626362 Hartree
81	C6 Ryd(3p)	0.001819245	0.558555663 Hartree
82	C6 Val(2p)	0.985561783	-0.282837200 Hartree
83	C6 Ryd(3p)	0.003225209	0.567226894 Hartree
84	C6 Val(2p)	1.233279466	-0.284275727 Hartree
85	C6 Ryd(3p)	0.002052246	0.617157671 Hartree
86	C6 Ryd(3d)	0.001024495	1.902729658 Hartree
87	C6 Ryd(3d)	0.000608594	1.822600051 Hartree
88	C6 Ryd(3d)	0.000392866	1.734625421 Hartree
89	C6 Ryd(3d)	0.000732633	1.894547837 Hartree
90	C6 Ryd(3d)	0.001647108	1.996055856 Hartree
91	H7 Val(1s)	0.728902446	-0.065802269 Hartree
92	H7 Ryd(2s)	0.001316951	0.484905872 Hartree
93	H8 Val(1s)	0.686680240	-0.048202749 Hartree
94	H8 Ryd(2s)	0.000847121	0.482489552 Hartree
95	C9 Cor(1s)	1.999994226	-10.349553855 Hartree
96	C9 Val(2s)	1.109873755	-0.354993736 Hartree
97	C9 Ryd(3s)	0.000377538	1.108813382 Hartree
98	C9 Ryd(4s)	0.000022674	4.092422727 Hartree
99	C9 Val(2p)	1.042694979	-0.221269023 Hartree
100	C9 Ryd(3p)	0.002061281	0.416837070 Hartree
101	C9 Val(2p)	1.280798772	-0.257513307 Hartree
102	C9 Ryd(3p)	0.002342697	0.544605939 Hartree
103	C9 Val(2p)	1.253110880	-0.251357835 Hartree
104	C9 Ryd(3p)	0.002691594	0.508389793 Hartree
105	C9 Ryd(3d)	0.000800738	1.875426365 Hartree
106	C9 Ryd(3d)	0.000317733	1.799972624 Hartree
107	C9 Ryd(3d)	0.000726752	1.785222046 Hartree
108	C9 Ryd(3d)	0.000847888	1.952394731 Hartree
109	C9 Ryd(3d)	0.001366620	2.014618865 Hartree
110	H10 Val(1s)	0.720487904	-0.036556500 Hartree
111	H10 Ryd(2s)	0.000490850	0.506058789 Hartree
112	H11 Val(1s)	0.743988647	-0.053719972 Hartree
113	H11 Ryd(2s)	0.000693628	0.522161983 Hartree
114	H12 Val(1s)	0.729581594	-0.040742025 Hartree
115	H12 Ryd(2s)	0.000529584	0.520652287 Hartree
116	H13 Val(1s)	0.701017596	-0.057217023 Hartree
117	H13 Ryd(2s)	0.001491578	0.468539679 Hartree
118	H14 Val(1s)	0.726771865	-0.089436643 Hartree
119	H14 Ryd(2s)	0.001091566	0.408314562 Hartree
120	H15 Val(1s)	0.693487877	-0.048083955 Hartree
121	H15 Ryd(2s)	0.000722414	0.472925034 Hartree
122	H16 Val(1s)	0.711896707	-0.061275468 Hartree
123	H16 Ryd(2s)	0.001204914	0.493132693 Hartree
124	H17 Val(1s)	0.705828205	-0.029047279 Hartree
125	H17 Ryd(2s)	0.000698938	0.480312032 Hartree
126	H18 Val(1s)	0.736904449	-0.052521838 Hartree
127	H18 Ryd(2s)	0.001295187	0.491100280 Hartree
128	H19 Val(1s)	0.696383724	-0.038246204 Hartree
129	H19 Ryd(2s)	0.000804130	0.500698331 Hartree
130	H20 Val(1s)	0.734329091	-0.050084716 Hartree
131	H20 Ryd(2s)	0.001275380	0.512052215 Hartree

Display Range		- / 131
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993980	-10.364522740 Hartree
2	CR(1)C2 s(100.00%)	1.999993962	-10.380465563 Hartree
3	CR(1)C3 s(100.00%)	1.999993693	-10.388282998 Hartree
4	CR(1)C4 s(100.00%)	1.999994995	-10.467811346 Hartree
5	CR(1)C5 s(100.00%)	1.999993434	-10.411194030 Hartree
6	CR(1)C6 s(100.00%)	1.999993851	-10.406144228 Hartree
7	CR(1)C9 s(100.00%)	1.999994226	-10.349553855 Hartree
8	BD(1)C1(C2) 1s(26.85%)p2.72(73.09%)d0.00(0.06%)	0.998795319	-0.240765295 Hartree
9	BD(1)C2(C1) 2s(28.25%)p2.54(71.69%)d0.00(0.06%)	0.995297506	-0.244949343 Hartree
10	BD(1)C1(C6) 1s(26.27%)p2.80(73.66%)d0.00(0.07%)	0.973781522	-0.238834164 Hartree
11	BD(1)C6(C1) 6s(30.73%)p2.25(69.21%)d0.00(0.05%)	1.024765496	-0.266399623 Hartree
12	BD(1)C1(H19) 1s(23.23%)p3.30(76.69%)d0.00(0.08%)	1.264010702	-0.292393500 Hartree
13	BD(1)H19(C1) 19s(100.00%)	0.696382298	-0.037395448 Hartree
14	BD(1)C1(H20) 1s(23.60%)p3.23(76.31%)d0.00(0.08%)	1.259396622	-0.290799119 Hartree
15	BD(1)H20(C1) 20s(100.00%)	0.734324544	-0.048618347 Hartree
16	BD(1)C2(C3) 2s(22.56%)p3.43(77.37%)d0.00(0.06%)	0.891100360	-0.261845696 Hartree
17	BD(1)C3(C2) 3s(23.56%)p3.24(76.38%)d0.00(0.05%)	1.010108023	-0.280936787 Hartree
18	BD(1)C2(H17) 2s(24.62%)p3.06(75.30%)d0.00(0.08%)	1.275813318	-0.295265370 Hartree
19	BD(1)H17(C2) 17s(100.00%)	0.705826500	-0.028119364 Hartree
20	BD(1)C2(H18) 2s(24.46%)p3.08(75.45%)d0.00(0.09%)	1.259847691	-0.298246498 Hartree
21	BD(1)H18(C2) 18s(100.00%)	0.736899857	-0.051051922 Hartree
22	BD(1)C3(C4) 3s(27.09%)p2.69(72.83%)d0.00(0.08%)	0.973805241	-0.251647082 Hartree
23	BD(1)C4(C3) 4s(35.26%)p1.83(64.68%)d0.00(0.07%)	1.024909026	-0.277333281 Hartree
24	BD(1)C3(H15) 3s(24.88%)p3.02(75.05%)d0.00(0.08%)	1.281327769	-0.318072619 Hartree
25	BD(1)H15(C3) 15s(100.00%)	0.693486532	-0.047258566 Hartree
26	BD(1)C3(H16) 3s(24.40%)p3.10(75.52%)d0.00(0.08%)	1.272167350	-0.318619111 Hartree
27	BD(1)H16(C3) 16s(100.00%)	0.711891110	-0.059621378 Hartree
28	BD(1)C4(C5) 4s(35.99%)p1.78(63.93%)d0.00(0.08%)	1.007160006	-0.259160200 Hartree
29	BD(1)C5(C4) 5s(28.38%)p2.52(71.54%)d0.00(0.08%)	0.998302274	-0.255485185 Hartree
30	BD(1)C4(H14) 4s(28.32%)p2.53(71.58%)d0.00(0.10%)	1.272003007	-0.359044392 Hartree
31	BD(1)H14(C4) 14s(100.00%)	0.726761715	-0.087353308 Hartree
32	BD(1)C5(C6) 5s(16.70%)p4.98(83.21%)d0.01(0.09%)	0.937394972	-0.302933945 Hartree
33	BD(1)C6(C5) 6s(20.51%)p3.87(79.41%)d0.00(0.07%)	0.835436197	-0.303874028 Hartree
34	BD(1)C5(C9) 5s(30.51%)p2.28(69.45%)d0.00(0.04%)	1.067730024	-0.280508321 Hartree
35	BD(1)C9(C5) 9s(27.08%)p2.69(72.85%)d0.00(0.07%)	0.919348767	-0.219874829 Hartree
36	BD(1)C5(H13) 5s(24.31%)p3.11(75.61%)d0.00(0.08%)	1.284041634	-0.330726214 Hartree
37	BD(1)H13(C5) 13s(100.00%)	0.701003865	-0.054623722 Hartree
38	BD(1)C6(H7) 6s(26.39%)p2.79(73.52%)d0.00(0.09%)	1.269523058	-0.326652198 Hartree
39	BD(1)H7(C6) 7s(100.00%)	0.728895931	-0.064034298 Hartree
40	BD(1)C6(H8) 6s(22.22%)p3.50(77.69%)d0.00(0.09%)	1.266507466	-0.316233747 Hartree
41	BD(1)H8(C6) 8s(100.00%)	0.686676664	-0.046848420 Hartree
42	BD(1)C9(H10) 9s(24.26%)p3.12(75.66%)d0.00(0.08%)	1.261876648	-0.281686144 Hartree
43	BD(1)H10(C9) 10s(100.00%)	0.720487848	-0.036392689 Hartree
44	BD(1)C9(H11) 9s(24.27%)p3.12(75.65%)d0.00(0.08%)	1.250010561	-0.282683419 Hartree
45	BD(1)H11(C9) 11s(100.00%)	0.743988411	-0.053391276 Hartree
46	BD(1)C9(H12) 9s(24.37%)p3.10(75.55%)d0.00(0.08%)	1.261226614	-0.281189759 Hartree
47	BD(1)H12(C9) 12s(100.00%)	0.729581536	-0.040575642 Hartree
48	RY(1)C1 s(3.26%)p27.49(89.47%)d2.23(7.27%)	0.486864855	-0.318463492 Hartree
49	RY(2)C1 s(0.06%)p99.99(82.95%)d99.99(17.00%)	0.003677003	0.902478429 Hartree
50	RY(3)C1 s(0.08%)p99.99(90.24%)d99.99(9.68%)	0.001394103	0.760332038 Hartree
51	RY(4)C1 s(86.77%)p0.01(0.98%)d0.14(12.25%)	0.000988700	0.632270892 Hartree
52	RY(5)C1 s(0.16%)p4.68(0.74%)d99.99(99.10%)	0.000257203	1.810881255 Hartree
53	RY(6)C1 s(2.41%)p3.12(7.52%)d37.32(90.06%)	0.000191831	1.736839452 Hartree
54	RY(7)C1 s(12.12%)p1.23(14.88%)d6.03(73.00%)	0.000082176	1.932620874 Hartree
55	RY(8)C1 s(29.83%)p0.03(0.87%)d2.32(69.30%)	0.000022252	1.898175687 Hartree
56	RY(9)C1 s(6.89%)p1.43(9.88%)d12.07(83.22%)	0.000010816	2.136147788 Hartree
57	RY(10)C1 s(58.46%)p0.05(2.70%)d0.66(38.83%)	0.000003921	1.762492889 Hartree
58	RY(1)C2 s(5.27%)p16.21(85.41%)d1.77(9.32%)	0.000000354	3.079533611 Hartree
59	RY(2)C2 s(1.23%)p58.07(71.18%)d22.51(27.59%)	0.003308307	0.945401942 Hartree
60	RY(3)C2 s(1.21%)p71.76(87.10%)d9.63(11.69%)	0.001229992	0.878029084 Hartree
61	RY(4)C2 s(84.21%)p0.04(3.30%)d0.15(12.49%)	0.000645248	0.643323538 Hartree
62	RY(5)C2 s(0.71%)p2.78(1.97%)d99.99(97.33%)	0.000376110	1.653952930 Hartree
63	RY(6)C2 s(0.24%)p38.11(9.14%)d99.99(90.62%)	0.000185160	1.757778224 Hartree
64	RY(7)C2 s(0.86%)p25.11(21.53%)d90.54(77.62%)	0.000090873	1.812539058 Hartree
65	RY(8)C2 s(12.27%)p0.97(11.89%)d6.18(75.84%)	0.000023888	1.535638005 Hartree
66	RY(9)C2 s(9.32%)p0.79(7.36%)d8.94(83.31%)	0.000010587	1.696424272 Hartree
67	RY(10)C2 s(84.79%)p0.02(1.32%)d0.16(13.90%)	0.000001405	1.980859441 Hartree
68	RY(1)C3 s(0.94%)p99.99(94.40%)d4.99(4.67%)	0.000000459	3.592620561 Hartree
69	RY(2)C3 s(0.48%)p99.99(80.97%)d38.60(18.55%)	0.005561894	0.926183178 Hartree
70	RY(3)C3 s(59.11%)p0.25(14.75%)d0.44(26.15%)	0.000964752	0.679253051 Hartree
71	RY(4)C3 s(27.20%)p1.67(45.34%)d1.01(27.46%)	0.000468199	1.303234747 Hartree
72	RY(5)C3 s(6.50%)p0.57(3.69%)d13.81(89.81%)	0.000338360	1.216363792 Hartree
73	RY(6)C3 s(4.45%)p0.47(2.10%)d20.98(93.45%)	0.000189968	1.793262457 Hartree
74	RY(7)C3 s(17.74%)p2.20(39.03%)d2.44(43.23%)	0.000057801	2.054073216 Hartree
75	RY(8)C3 s(14.64%)p0.09(1.35%)d5.74(84.02%)	0.000021703	1.676627285 Hartree
76	RY(9)C3 s(5.45%)p2.06(11.24%)d15.30(83.31%)	0.000010422	2.000544176 Hartree
77	RY(10)C3 s(63.57%)p0.12(7.36%)d0.46(29.07%)	0.000002247	1.805531645 Hartree
78	RY(1)C4 s(6.30%)p13.10(82.51%)d1.78(11.19%)	0.000000532	3.046813161 Hartree
79	RY(2)C4 s(0.93%)p93.05(86.84%)d13.10(12.22%)	0.003648740	0.945337105 Hartree
80	RY(3)C4 s(39.26%)p0.26(10.25%)d1.29(50.49%)	0.001659025	0.686769741 Hartree
81	RY(4)C4 s(45.12%)p0.18(8.21%)d1.03(46.67%)	0.000818125	1.467629892 Hartree
82	RY(5)C4 s(1.21%)p65.42(79.25%)d16.13(19.54%)	0.000640360	1.571174826 Hartree
83	RY(6)C4 s(1.27%)p9.57(12.18%)d68.04(86.55%)	0.000506752	0.729262939 Hartree
84	RY(7)C4 s(4.72%)p1.51(7.10%)d18.70(88.18%)	0.000163180	1.777329928 Hartree
85	RY(8)C4 s(13.36%)p0.77(10.25%)d5.72(76.40%)	0.000101695	1.800829142 Hartree
86	RY(9)C4 s(5.98%)p0.36(2.16%)d15.36(91.86%)	0.000027948	1.643893892 Hartree
87	RY(10)C4 s(81.97%)p0.02(1.46%)d0.20(16.57%)	0.000008318	1.986110420 Hartree
88	RY(1)C5 s(4.06%)p22.19(89.99%)d1.47(5.96%)	0.000000877	3.593069668 Hartree
89	RY(2)C5 s(0.88%)p99.99(94.76%)d4.96(4.36%)	0.005400243	0.998414783 Hartree
90	RY(3)C5 s(0.46%)p99.99(47.06%)d99.99(52.48%)	0.001421175	0.594690660 Hartree
91	RY(4)C5 s(52.38%)p0.18(9.62%)d0.73(38.01%)	0.000915323	1.283867916 Hartree
92	RY(5)C5 s(12.45%)p0.07(0.90%)d6.96(86.65%)	0.000655316	1.514107999 Hartree
93	RY(6)C5 s(13.81%)p2.05(28.25%)d4.20(57.94%)	0.000383302	1.970162327 Hartree
94	RY(7)C5 s(20.50%)p0.44(9.07%)d3.44(70.43%)	0.000176256	1.425964105 Hartree
95	RY(8)C5 s(16.91%)p0.37(6.23%)d4.55(76.86%)	0.000139570	1.949632602 Hartree
96	RY(9)C5 s(4.98%)p2.53(12.58%)d16.56(82.44%)	0.000054678	1.993933151 Hartree
97	RY(10)C5 s(73.69%)p0.02(1.73%)d0.33(24.58%)	0.000015213	1.777208880 Hartree
98	RY(1)C6 s(11.09%)p7.10(78.75%)d0.92(10.16%)	0.000006004	3.439652898 Hartree
99	RY(2)C6 s(11.53%)p6.62(76.29%)d1.06(12.18%)	0.002867898	1.025556168 Hartree
100	RY(3)C6 s(16.18%)p3.33(53.83%)d1.85(29.99%)	0.001573720	0.810391473 Hartree
101	RY(4)C6 s(53.27%)p0.52(27.55%)d0.36(19.18%)	0.000904942	1.156211775 Hartree
102	RY(5)C6 s(3.14%)p0.43(1.35%)d30.42(95.51%)	0.000587737	1.294832069 Hartree
103	RY(6)C6 s(3.25%)p2.42(7.89%)d27.30(88.86%)	0.000284536	1.654143354 Hartree
104	RY(7)C6 s(7.93%)p1.60(12.66%)d10.01(79.41%)	0.000051146	1.795238212 Hartree
105	RY(8)C6 s(6.27%)p5.04(31.61%)d9.90(62.12%)	0.000034696	1.671899208 Hartree
106	RY(9)C6 s(1.84%)p4.65(8.55%)d48.68(89.61%)	0.000026880	1.535665620 Hartree
107	RY(10)C6 s(85.63%)p0.02(1.69%)d0.15(12.68%)	0.000005294	1.805936506 Hartree
108	RY(1)H7 s(100.00%)	0.000000718	3.676023902 Hartree
109	RY(1)H8 s(100.00%)	0.001323466	0.483137901 Hartree
110	RY(1)C9 s(1.93%)p48.96(94.35%)d1.93(3.73%)	0.000850697	0.481135223 Hartree
111	RY(2)C9 s(0.40%)p99.99(91.27%)d21.10(8.34%)	0.002944977	0.606846683 Hartree
112	RY(3)C9 s(17.93%)p4.45(79.75%)d0.13(2.33%)	0.002218175	0.699137424 Hartree
113	RY(4)C9 s(66.86%)p0.11(7.68%)d0.38(25.47%)	0.000292087	0.565585585 Hartree
114	RY(5)C9 s(1.25%)p5.18(6.48%)d73.82(92.27%)	0.000085805	1.807495681 Hartree
115	RY(6)C9 s(8.15%)p1.37(11.20%)d9.90(80.65%)	0.000018027	1.706282045 Hartree
116	RY(7)C9 s(4.75%)p0.14(0.65%)d19.91(94.60%)	0.000005842	1.716786383 Hartree
117	RY(8)C9 s(14.45%)p0.43(6.16%)d5.49(79.39%)	0.000002907	1.821711764 Hartree
118	RY(9)C9 s(66.40%)p0.02(1.40%)d0.48(32.20%)	0.000002699	1.689129307 Hartree
119	RY(10)C9 s(17.92%)p0.08(1.36%)d4.50(80.72%)	0.000000257	3.280979047 Hartree
120	RY(1)H10 s(100.00%)	0.000000536	2.185049875 Hartree
121	RY(1)H11 s(100.00%)	0.000490906	0.505894978 Hartree
122	RY(1)H12 s(100.00%)	0.000693864	0.521833287 Hartree
123	RY(1)H13 s(100.00%)	0.000529642	0.520485905 Hartree
124	RY(1)H14 s(100.00%)	0.001505309	0.465946377 Hartree
125	RY(1)H15 s(100.00%)	0.001101716	0.406231227 Hartree
126	RY(1)H16 s(100.00%)	0.000723758	0.472099645 Hartree
127	RY(1)H17 s(100.00%)	0.001210510	0.491478603 Hartree
128	RY(1)H18 s(100.00%)	0.000700643	0.479384117 Hartree
129	RY(1)H19 s(100.00%)	0.001299779	0.489630364 Hartree
130	RY(1)H20 s(100.00%)	0.000805556	0.499847575 Hartree
131		0.001279927	0.510585846 Hartree

Display Range		- / 131
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	281	1.999993980	-10.364522740 Hartree
2	CR(1)C2	282	1.999993962	-10.380465563 Hartree
3	CR(1)C3	283	1.999993693	-10.388282998 Hartree
4	CR(1)C4	284	1.999994995	-10.467811346 Hartree
5	CR(1)C5	285	1.999993434	-10.411194030 Hartree
6	CR(1)C6	286	1.999993851	-10.406144228 Hartree
7	CR(1)C9	287	1.999994226	-10.349553855 Hartree
8	BD(1)C1-C2	288, 289	1.982860720	-0.697392725 Hartree
9	BD(1)C1-C6	290, 291	1.987896887	-0.716546100 Hartree
10	BD(1)C1-H19	292, 293	1.951597112	-0.629387680 Hartree
11	BD(1)C1-H20	294, 295	1.980891146	-0.633756354 Hartree
12	BD(1)C2-C3	296, 297	1.884614739	-0.667916058 Hartree
13	BD(1)C2-H17	298, 299	1.973120236	-0.639606165 Hartree
14	BD(1)C2-H18	300, 301	1.985214862	-0.644702017 Hartree
15	BD(1)C3-C4	302, 303	1.987123265	-0.782910386 Hartree
16	BD(1)C3-H15	304, 305	1.966993272	-0.657619243 Hartree
17	BD(1)C3-H16	306, 307	1.971163162	-0.658117053 Hartree
18	BD(1)C4-C5	308, 309	1.984663270	-0.800631871 Hartree
19	BD(1)C4-H14	310, 311	1.982583309	-0.715571321 Hartree
20	BD(1)C5-C6	312, 313	1.737083836	-0.630501952 Hartree
21	BD(1)C5-C9	314, 315	1.977312582	-0.713786951 Hartree
22	BD(1)C5-H13	316, 317	1.964615099	-0.668484534 Hartree
23	BD(1)C6-H7	318, 319	1.985824943	-0.670638636 Hartree
24	BD(1)C6-H8	320, 321	1.941861892	-0.654292121 Hartree
25	BD(1)C9-H10	322, 323	1.978105087	-0.625845831 Hartree
26	BD(1)C9-H11	324, 325	1.988972509	-0.631650419 Hartree
27	BD(1)C9-H12	326, 327	1.986608185	-0.627420962 Hartree
28	LV(1)C4	326, 327	0.486864855	-0.318463492 Hartree
29	BD*(1)C1-C2		0.011232105	0.211678087 Hartree
30	BD*(1)C1-C6		0.010650130	0.211312313 Hartree
31	BD*(1)C1-H19		0.008795889	0.299598732 Hartree
32	BD*(1)C1-H20		0.012830021	0.294338887 Hartree
33	BD*(1)C2-C3		0.016593644	0.125133575 Hartree
34	BD*(1)C2-H17		0.008519582	0.316221431 Hartree
35	BD*(1)C2-H18		0.011532686	0.295403596 Hartree
36	BD*(1)C3-C4		0.011591002	0.253930022 Hartree
37	BD*(1)C3-H15		0.007821028	0.292288058 Hartree
38	BD*(1)C3-H16		0.012895299	0.279876564 Hartree
39	BD*(1)C4-C5		0.020799010	0.285986486 Hartree
40	BD*(1)C4-H14		0.016181412	0.269173621 Hartree
41	BD*(1)C5-C6		0.035747333	0.023693979 Hartree
42	BD*(1)C5-C9		0.009766208	0.213403801 Hartree
43	BD*(1)C5-H13		0.020430400	0.283134598 Hartree
44	BD*(1)C6-H7		0.012594047	0.279952140 Hartree
45	BD*(1)C6-H8		0.011322238	0.291209954 Hartree
46	BD*(1)C9-H10		0.004259408	0.307766999 Hartree
47	BD*(1)C9-H11		0.005026463	0.295575724 Hartree
48	BD*(1)C9-H12		0.004199965	0.305655560 Hartree
49	RY(1)C1	328	0.003677003	0.902478429 Hartree
50	RY(2)C1	329	0.001394103	0.760332038 Hartree
51	RY(3)C1	330	0.000988700	0.632270892 Hartree
52	RY(4)C1	331	0.000257203	1.810881255 Hartree
53	RY(5)C1	332	0.000191831	1.736839452 Hartree
54	RY(6)C1	333	0.000082176	1.932620874 Hartree
55	RY(7)C1	334	0.000022252	1.898175687 Hartree
56	RY(8)C1	335	0.000010816	2.136147788 Hartree
57	RY(9)C1	336	0.000003921	1.762492889 Hartree
58	RY(10)C1	337	0.000000354	3.079533611 Hartree
59	RY(1)C2	338	0.003308307	0.945401942 Hartree
60	RY(2)C2	339	0.001229992	0.878029084 Hartree
61	RY(3)C2	340	0.000645248	0.643323538 Hartree
62	RY(4)C2	341	0.000376110	1.653952930 Hartree
63	RY(5)C2	342	0.000185160	1.757778224 Hartree
64	RY(6)C2	343	0.000090873	1.812539058 Hartree
65	RY(7)C2	344	0.000023888	1.535638005 Hartree
66	RY(8)C2	345	0.000010587	1.696424272 Hartree
67	RY(9)C2	346	0.000001405	1.980859441 Hartree
68	RY(10)C2	347	0.000000459	3.592620561 Hartree
69	RY(1)C3	348	0.005561894	0.926183178 Hartree
70	RY(2)C3	349	0.000964752	0.679253051 Hartree
71	RY(3)C3	350	0.000468199	1.303234747 Hartree
72	RY(4)C3	351	0.000338360	1.216363792 Hartree
73	RY(5)C3	352	0.000189968	1.793262457 Hartree
74	RY(6)C3	353	0.000057801	2.054073216 Hartree
75	RY(7)C3	354	0.000021703	1.676627285 Hartree
76	RY(8)C3	355	0.000010422	2.000544176 Hartree
77	RY(9)C3	356	0.000002247	1.805531645 Hartree
78	RY(10)C3	357	0.000000532	3.046813161 Hartree
79	RY(1)C4	358	0.003648740	0.945337105 Hartree
80	RY(2)C4	359	0.001659025	0.686769741 Hartree
81	RY(3)C4	360	0.000818125	1.467629892 Hartree
82	RY(4)C4	361	0.000640360	1.571174826 Hartree
83	RY(5)C4	362	0.000506752	0.729262939 Hartree
84	RY(6)C4	363	0.000163180	1.777329928 Hartree
85	RY(7)C4	364	0.000101695	1.800829142 Hartree
86	RY(8)C4	365	0.000027948	1.643893892 Hartree
87	RY(9)C4	366	0.000008318	1.986110420 Hartree
88	RY(10)C4	367	0.000000877	3.593069668 Hartree
89	RY(1)C5	368	0.005400243	0.998414783 Hartree
90	RY(2)C5	369	0.001421175	0.594690660 Hartree
91	RY(3)C5	370	0.000915323	1.283867916 Hartree
92	RY(4)C5	371	0.000655316	1.514107999 Hartree
93	RY(5)C5	372	0.000383302	1.970162327 Hartree
94	RY(6)C5	373	0.000176256	1.425964105 Hartree
95	RY(7)C5	374	0.000139570	1.949632602 Hartree
96	RY(8)C5	375	0.000054678	1.993933151 Hartree
97	RY(9)C5	376	0.000015213	1.777208880 Hartree
98	RY(10)C5	377	0.000006004	3.439652898 Hartree
99	RY(1)C6	378	0.002867898	1.025556168 Hartree
100	RY(2)C6	379	0.001573720	0.810391473 Hartree
101	RY(3)C6	380	0.000904942	1.156211775 Hartree
102	RY(4)C6	381	0.000587737	1.294832069 Hartree
103	RY(5)C6	382	0.000284536	1.654143354 Hartree
104	RY(6)C6	383	0.000051146	1.795238212 Hartree
105	RY(7)C6	384	0.000034696	1.671899208 Hartree
106	RY(8)C6	385	0.000026880	1.535665620 Hartree
107	RY(9)C6	386	0.000005294	1.805936506 Hartree
108	RY(10)C6	387	0.000000718	3.676023902 Hartree
109	RY(1)H7	388	0.001323466	0.483137901 Hartree
110	RY(1)H8	389	0.000850697	0.481135223 Hartree
111	RY(1)C9	390	0.002944977	0.606846683 Hartree
112	RY(2)C9	391	0.002218175	0.699137424 Hartree
113	RY(3)C9	392	0.000292087	0.565585585 Hartree
114	RY(4)C9	393	0.000085805	1.807495681 Hartree
115	RY(5)C9	394	0.000018027	1.706282045 Hartree
116	RY(6)C9	395	0.000005842	1.716786383 Hartree
117	RY(7)C9	396	0.000002907	1.821711764 Hartree
118	RY(8)C9	397	0.000002699	1.689129307 Hartree
119	RY(9)C9	398	0.000000257	3.280979047 Hartree
120	RY(10)C9	399	0.000000536	2.185049875 Hartree
121	RY(1)H10	400	0.000490906	0.505894978 Hartree
122	RY(1)H11	401	0.000693864	0.521833287 Hartree
123	RY(1)H12	402	0.000529642	0.520485905 Hartree
124	RY(1)H13	403	0.001505309	0.465946377 Hartree
125	RY(1)H14	404	0.001101716	0.406231227 Hartree
126	RY(1)H15	405	0.000723758	0.472099645 Hartree
127	RY(1)H16	406	0.001210510	0.491478603 Hartree
128	RY(1)H17	407	0.000700643	0.479384117 Hartree
129	RY(1)H18	408	0.001299779	0.489630364 Hartree
130	RY(1)H19	409	0.000805556	0.499847575 Hartree
131	RY(1)H20	410	0.001279927	0.510585846 Hartree

The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft