WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C7H13(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-274.302334638 Hartree
Dipole Moment	1.8651 Debye
Server	batch (522416)
CPU time	48.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.7715748	0.12580619356
b	2.4845871	0.08287690480
c	1.8373767	0.06128828965

Display Range		- / 131
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.47905 Hartree
2	-	2	-10.38787 Hartree
3	-	2	-10.38786 Hartree
4	-	2	-10.38426 Hartree
5	-	2	-10.37843 Hartree
6	-	2	-10.37842 Hartree
7	-	2	-10.35303 Hartree
8	-	2	-1.05957 Hartree
9	-	2	-0.96252 Hartree
10	-	2	-0.93993 Hartree
11	-	2	-0.89127 Hartree
12	-	2	-0.80896 Hartree
13	-	2	-0.76934 Hartree
14	-	2	-0.72988 Hartree
15	-	2	-0.67206 Hartree
16	-	2	-0.66165 Hartree
17	-	2	-0.63060 Hartree
18	-	2	-0.62298 Hartree
19	-	2	-0.59794 Hartree
20	-	2	-0.59427 Hartree
21	-	2	-0.58314 Hartree
22	-	2	-0.56499 Hartree
23	-	2	-0.54661 Hartree
24	-	2	-0.53761 Hartree
25	-	2	-0.50863 Hartree
26	-	2	-0.50489 Hartree
27	-	2	-0.50328 Hartree
28	-	0	-0.29144 Hartree
29	-	0	-0.08781 Hartree
30	-	0	-0.05874 Hartree
31	-	0	-0.04678 Hartree
32	-	0	-0.04169 Hartree
33	-	0	-0.03542 Hartree
34	-	0	-0.02195 Hartree
35	-	0	-0.01752 Hartree
36	-	0	-0.01182 Hartree
37	-	0	0.00011 Hartree
38	-	0	0.00920 Hartree
39	-	0	0.01613 Hartree
40	-	0	0.02037 Hartree
41	-	0	0.02910 Hartree
42	-	0	0.04151 Hartree
43	-	0	0.04763 Hartree
44	-	0	0.05627 Hartree
45	-	0	0.08765 Hartree
46	-	0	0.10289 Hartree
47	-	0	0.13466 Hartree
48	-	0	0.14297 Hartree
49	-	0	0.31299 Hartree
50	-	0	0.32482 Hartree
51	-	0	0.34633 Hartree
52	-	0	0.34896 Hartree
53	-	0	0.35422 Hartree
54	-	0	0.37288 Hartree
55	-	0	0.40367 Hartree
56	-	0	0.40605 Hartree
57	-	0	0.42615 Hartree
58	-	0	0.45083 Hartree
59	-	0	0.47579 Hartree
60	-	0	0.49743 Hartree
61	-	0	0.53790 Hartree
62	-	0	0.55376 Hartree
63	-	0	0.56632 Hartree
64	-	0	0.57721 Hartree
65	-	0	0.58406 Hartree
66	-	0	0.60032 Hartree
67	-	0	0.64987 Hartree
68	-	0	0.66030 Hartree
69	-	0	0.67470 Hartree
70	-	0	0.67550 Hartree
71	-	0	0.70143 Hartree
72	-	0	0.71324 Hartree
73	-	0	0.72585 Hartree
74	-	0	0.75550 Hartree
75	-	0	0.75767 Hartree
76	-	0	0.77346 Hartree
77	-	0	0.77658 Hartree
78	-	0	0.79091 Hartree
79	-	0	0.79899 Hartree
80	-	0	0.80021 Hartree
81	-	0	0.88154 Hartree
82	-	0	0.96180 Hartree
83	-	0	1.02798 Hartree
84	-	0	1.02848 Hartree
85	-	0	1.11291 Hartree
86	-	0	1.13342 Hartree
87	-	0	1.19744 Hartree
88	-	0	1.22149 Hartree
89	-	0	1.34604 Hartree
90	-	0	1.38130 Hartree
91	-	0	1.41204 Hartree
92	-	0	1.49216 Hartree
93	-	0	1.49763 Hartree
94	-	0	1.54077 Hartree
95	-	0	1.60912 Hartree
96	-	0	1.61244 Hartree
97	-	0	1.68107 Hartree
98	-	0	1.72286 Hartree
99	-	0	1.72814 Hartree
100	-	0	1.76632 Hartree
101	-	0	1.78670 Hartree
102	-	0	1.80598 Hartree
103	-	0	1.81864 Hartree
104	-	0	1.87032 Hartree
105	-	0	1.88939 Hartree
106	-	0	1.92966 Hartree
107	-	0	1.97625 Hartree
108	-	0	1.98914 Hartree
109	-	0	2.07762 Hartree
110	-	0	2.09790 Hartree
111	-	0	2.11626 Hartree
112	-	0	2.12263 Hartree
113	-	0	2.15780 Hartree
114	-	0	2.19063 Hartree
115	-	0	2.19643 Hartree
116	-	0	2.22575 Hartree
117	-	0	2.26404 Hartree
118	-	0	2.30235 Hartree
119	-	0	2.41478 Hartree
120	-	0	2.43871 Hartree
121	-	0	2.51797 Hartree
122	-	0	2.54462 Hartree
123	-	0	2.60289 Hartree
124	-	0	2.62289 Hartree
125	-	0	3.92117 Hartree
126	-	0	3.99197 Hartree
127	-	0	4.04557 Hartree
128	-	0	4.15379 Hartree
129	-	0	4.33960 Hartree
130	-	0	4.36235 Hartree
131	-	0	4.39641 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.42801
2	C	-0.49480
3	C	-0.42801
4	C	-0.53810
5	C	0.43634
6	C	-0.53810
7	H	0.29144
8	H	0.29678
9	C	-0.76341
10	H	0.29199
11	H	0.29199
12	H	0.33528
13	H	0.29678
14	H	0.29144
15	H	0.29489
16	H	0.25782
17	H	0.25852
18	H	0.29445
19	H	0.25782
20	H	0.29489

Display Range		- / 131
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993883	-10.378382807 Hartree
2	C1 Val(2s)	1.071913346	-0.363229516 Hartree
3	C1 Ryd(3s)	0.000636242	1.377097022 Hartree
4	C1 Ryd(4s)	0.000027660	4.025520643 Hartree
5	C1 Val(2p)	1.239737954	-0.262159047 Hartree
6	C1 Ryd(3p)	0.002910035	0.634676947 Hartree
7	C1 Val(2p)	0.926264501	-0.234797355 Hartree
8	C1 Ryd(3p)	0.001591171	0.480810517 Hartree
9	C1 Val(2p)	1.177940664	-0.249385523 Hartree
10	C1 Ryd(3p)	0.002797406	0.558072568 Hartree
11	C1 Ryd(3d)	0.000495680	1.787374446 Hartree
12	C1 Ryd(3d)	0.000909896	1.940005849 Hartree
13	C1 Ryd(3d)	0.000443640	1.823464766 Hartree
14	C1 Ryd(3d)	0.001220146	1.981374386 Hartree
15	C1 Ryd(3d)	0.001125441	1.973845040 Hartree
16	C2 Cor(1s)	1.999994040	-10.352991904 Hartree
17	C2 Val(2s)	1.045658980	-0.333847751 Hartree
18	C2 Ryd(3s)	0.000614132	1.313115973 Hartree
19	C2 Ryd(4s)	0.000043273	4.125285099 Hartree
20	C2 Val(2p)	1.194991074	-0.239133996 Hartree
21	C2 Ryd(3p)	0.002477487	0.561239003 Hartree
22	C2 Val(2p)	1.230043816	-0.249478844 Hartree
23	C2 Ryd(3p)	0.003786312	0.664678845 Hartree
24	C2 Val(2p)	1.011198268	-0.210425503 Hartree
25	C2 Ryd(3p)	0.001923794	0.477338030 Hartree
26	C2 Ryd(3d)	0.000495898	1.786301531 Hartree
27	C2 Ryd(3d)	0.000613993	1.928873812 Hartree
28	C2 Ryd(3d)	0.000482384	1.865443891 Hartree
29	C2 Ryd(3d)	0.001537220	2.034551167 Hartree
30	C2 Ryd(3d)	0.000943526	2.003305831 Hartree
31	C3 Cor(1s)	1.999993883	-10.378382807 Hartree
32	C3 Val(2s)	1.071913346	-0.363229516 Hartree
33	C3 Ryd(3s)	0.000636242	1.377097022 Hartree
34	C3 Ryd(4s)	0.000027660	4.025520643 Hartree
35	C3 Val(2p)	1.239737954	-0.262159047 Hartree
36	C3 Ryd(3p)	0.002910035	0.634676947 Hartree
37	C3 Val(2p)	0.926264501	-0.234797355 Hartree
38	C3 Ryd(3p)	0.001591171	0.480810517 Hartree
39	C3 Val(2p)	1.177940664	-0.249385523 Hartree
40	C3 Ryd(3p)	0.002797406	0.558072568 Hartree
41	C3 Ryd(3d)	0.000495680	1.787374446 Hartree
42	C3 Ryd(3d)	0.000909896	1.940005849 Hartree
43	C3 Ryd(3d)	0.000443640	1.823464766 Hartree
44	C3 Ryd(3d)	0.001220146	1.981374386 Hartree
45	C3 Ryd(3d)	0.001125441	1.973845040 Hartree
46	C4 Cor(1s)	1.999993685	-10.387821899 Hartree
47	C4 Val(2s)	1.062855861	-0.366675866 Hartree
48	C4 Ryd(3s)	0.000671180	1.336673418 Hartree
49	C4 Ryd(4s)	0.000038079	4.081721225 Hartree
50	C4 Val(2p)	1.249334185	-0.286491961 Hartree
51	C4 Ryd(3p)	0.005089666	0.683029720 Hartree
52	C4 Val(2p)	1.061205505	-0.268531201 Hartree
53	C4 Ryd(3p)	0.001345773	0.448892626 Hartree
54	C4 Val(2p)	1.149672788	-0.267149114 Hartree
55	C4 Ryd(3p)	0.003593412	0.542023830 Hartree
56	C4 Ryd(3d)	0.000685348	1.782606616 Hartree
57	C4 Ryd(3d)	0.001108056	1.956252830 Hartree
58	C4 Ryd(3d)	0.000699362	1.769888005 Hartree
59	C4 Ryd(3d)	0.000871559	1.961338317 Hartree
60	C4 Ryd(3d)	0.000934601	2.015744113 Hartree
61	C5 Cor(1s)	1.999995482	-10.479009270 Hartree
62	C5 Val(2s)	0.962285078	-0.363237201 Hartree
63	C5 Ryd(3s)	0.000947090	1.211338154 Hartree
64	C5 Ryd(4s)	0.000017950	3.981310388 Hartree
65	C5 Val(2p)	1.022961002	-0.257089976 Hartree
66	C5 Ryd(3p)	0.002571289	0.679383783 Hartree
67	C5 Val(2p)	0.501181021	-0.307535028 Hartree
68	C5 Ryd(3p)	0.001321739	0.557352341 Hartree
69	C5 Val(2p)	1.066006123	-0.244685212 Hartree
70	C5 Ryd(3p)	0.002259706	0.682682969 Hartree
71	C5 Ryd(3d)	0.000582174	1.819137766 Hartree
72	C5 Ryd(3d)	0.001015625	2.057555370 Hartree
73	C5 Ryd(3d)	0.000688751	1.781049565 Hartree
74	C5 Ryd(3d)	0.000828648	1.892273827 Hartree
75	C5 Ryd(3d)	0.001001434	2.071436864 Hartree
76	C6 Cor(1s)	1.999993685	-10.387821899 Hartree
77	C6 Val(2s)	1.062855861	-0.366675866 Hartree
78	C6 Ryd(3s)	0.000671180	1.336673418 Hartree
79	C6 Ryd(4s)	0.000038079	4.081721225 Hartree
80	C6 Val(2p)	1.249334185	-0.286491961 Hartree
81	C6 Ryd(3p)	0.005089666	0.683029720 Hartree
82	C6 Val(2p)	1.061205505	-0.268531201 Hartree
83	C6 Ryd(3p)	0.001345773	0.448892626 Hartree
84	C6 Val(2p)	1.149672788	-0.267149114 Hartree
85	C6 Ryd(3p)	0.003593412	0.542023830 Hartree
86	C6 Ryd(3d)	0.000685348	1.782606616 Hartree
87	C6 Ryd(3d)	0.001108056	1.956252830 Hartree
88	C6 Ryd(3d)	0.000699362	1.769888005 Hartree
89	C6 Ryd(3d)	0.000871559	1.961338317 Hartree
90	C6 Ryd(3d)	0.000934601	2.015744113 Hartree
91	H7 Val(1s)	0.707698097	-0.052354183 Hartree
92	H7 Ryd(2s)	0.000862385	0.484478054 Hartree
93	H8 Val(1s)	0.702010763	-0.063628823 Hartree
94	H8 Ryd(2s)	0.001206858	0.499678175 Hartree
95	C9 Cor(1s)	1.999994309	-10.384220465 Hartree
96	C9 Val(2s)	1.120261740	-0.394576070 Hartree
97	C9 Ryd(3s)	0.000399772	1.118259189 Hartree
98	C9 Ryd(4s)	0.000023337	4.035598046 Hartree
99	C9 Val(2p)	1.103151687	-0.263858919 Hartree
100	C9 Ryd(3p)	0.001868729	0.370801834 Hartree
101	C9 Val(2p)	1.227958865	-0.302197492 Hartree
102	C9 Ryd(3p)	0.000624352	0.422954294 Hartree
103	C9 Val(2p)	1.300551372	-0.293976515 Hartree
104	C9 Ryd(3p)	0.004270086	0.523093109 Hartree
105	C9 Ryd(3d)	0.000474270	1.742087517 Hartree
106	C9 Ryd(3d)	0.000994624	1.971338975 Hartree
107	C9 Ryd(3d)	0.000396916	1.692537694 Hartree
108	C9 Ryd(3d)	0.001037169	1.976172225 Hartree
109	C9 Ryd(3d)	0.001403232	1.919026198 Hartree
110	H10 Val(1s)	0.707418007	-0.066053647 Hartree
111	H10 Ryd(2s)	0.000591671	0.497419102 Hartree
112	H11 Val(1s)	0.707418007	-0.066053647 Hartree
113	H11 Ryd(2s)	0.000591671	0.497419102 Hartree
114	H12 Val(1s)	0.664368301	-0.091242728 Hartree
115	H12 Ryd(2s)	0.000355469	0.497414866 Hartree
116	H13 Val(1s)	0.702010763	-0.063628823 Hartree
117	H13 Ryd(2s)	0.001206858	0.499678175 Hartree
118	H14 Val(1s)	0.707698097	-0.052354183 Hartree
119	H14 Ryd(2s)	0.000862385	0.484478054 Hartree
120	H15 Val(1s)	0.704342865	-0.028233177 Hartree
121	H15 Ryd(2s)	0.000768838	0.484352055 Hartree
122	H16 Val(1s)	0.740836592	-0.053901651 Hartree
123	H16 Ryd(2s)	0.001342041	0.502554146 Hartree
124	H17 Val(1s)	0.740148017	-0.043742427 Hartree
125	H17 Ryd(2s)	0.001327580	0.522489380 Hartree
126	H18 Val(1s)	0.704726839	-0.028373812 Hartree
127	H18 Ryd(2s)	0.000826347	0.509326956 Hartree
128	H19 Val(1s)	0.740836592	-0.053901651 Hartree
129	H19 Ryd(2s)	0.001342041	0.502554146 Hartree
130	H20 Val(1s)	0.704342865	-0.028233177 Hartree
131	H20 Ryd(2s)	0.000768838	0.484352055 Hartree

Display Range		- / 131
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993883	-10.378382807 Hartree
2	CR(1)C2 s(100.00%)	1.999994040	-10.352991904 Hartree
3	CR(1)C3 s(100.00%)	1.999993883	-10.378382807 Hartree
4	CR(1)C4 s(100.00%)	1.999993685	-10.387821899 Hartree
5	CR(1)C5 s(100.00%)	1.999995482	-10.479009270 Hartree
6	CR(1)C6 s(100.00%)	1.999993685	-10.387821899 Hartree
7	CR(1)C9 s(100.00%)	1.999994309	-10.384220465 Hartree
8	BD(1)C1(C2) 1s(28.83%)p2.47(71.11%)d0.00(0.05%)	1.010474230	-0.243484902 Hartree
9	BD(1)C2(C1) 2s(26.62%)p2.75(73.32%)d0.00(0.06%)	0.985971369	-0.228634138 Hartree
10	BD(1)C1(C6) 1s(22.46%)p3.45(77.48%)d0.00(0.06%)	0.881709281	-0.260931595 Hartree
11	BD(1)C6(C1) 6s(23.08%)p3.33(76.86%)d0.00(0.06%)	1.009572114	-0.281943665 Hartree
12	BD(1)C1(H19) 1s(24.48%)p3.08(75.42%)d0.00(0.09%)	1.256969058	-0.296708453 Hartree
13	BD(1)H19(C1) 19s(100.00%)	0.740831395	-0.052345595 Hartree
14	BD(1)C1(H20) 1s(24.12%)p3.14(75.80%)d0.00(0.08%)	1.273030671	-0.292580750 Hartree
15	BD(1)H20(C1) 20s(100.00%)	0.704340797	-0.027211148 Hartree
16	BD(1)C2(C3) 2s(26.62%)p2.75(73.32%)d0.00(0.06%)	0.985971369	-0.228634138 Hartree
17	BD(1)C3(C2) 3s(28.83%)p2.47(71.11%)d0.00(0.05%)	1.010474230	-0.243484902 Hartree
18	BD(1)C2(H17) 2s(23.40%)p3.27(76.52%)d0.00(0.09%)	1.253876724	-0.278598956 Hartree
19	BD(1)H17(C2) 17s(100.00%)	0.740143276	-0.042252954 Hartree
20	BD(1)C2(H18) 2s(23.32%)p3.29(76.60%)d0.00(0.08%)	1.262383307	-0.279064190 Hartree
21	BD(1)H18(C2) 18s(100.00%)	0.704725386	-0.027520150 Hartree
22	BD(1)C3(C4) 3s(22.46%)p3.45(77.48%)d0.00(0.06%)	0.881709281	-0.260931595 Hartree
23	BD(1)C4(C3) 4s(23.08%)p3.33(76.86%)d0.00(0.06%)	1.009572114	-0.281943665 Hartree
24	BD(1)C3(H15) 3s(24.12%)p3.14(75.80%)d0.00(0.08%)	1.273030671	-0.292580750 Hartree
25	BD(1)H15(C3) 15s(100.00%)	0.704340797	-0.027211148 Hartree
26	BD(1)C3(H16) 3s(24.48%)p3.08(75.42%)d0.00(0.09%)	1.256969058	-0.296708453 Hartree
27	BD(1)H16(C3) 16s(100.00%)	0.740831395	-0.052345595 Hartree
28	BD(1)C4(C5) 4s(27.71%)p2.61(72.21%)d0.00(0.08%)	0.972334262	-0.250808296 Hartree
29	BD(1)C5(C4) 5s(33.37%)p2.00(66.58%)d0.00(0.06%)	1.030579855	-0.280513485 Hartree
30	BD(1)C4(H13) 4s(23.68%)p3.22(76.23%)d0.00(0.08%)	1.269796610	-0.319819040 Hartree
31	BD(1)H13(C4) 13s(100.00%)	0.702005541	-0.062012781 Hartree
32	BD(1)C4(H14) 4s(25.44%)p2.93(74.49%)d0.00(0.08%)	1.279076776	-0.317297566 Hartree
33	BD(1)H14(C4) 14s(100.00%)	0.707695679	-0.051267743 Hartree
34	BD(1)C5(C6) 5s(33.37%)p2.00(66.58%)d0.00(0.06%)	1.030579855	-0.280513485 Hartree
35	BD(1)C6(C5) 6s(27.71%)p2.61(72.21%)d0.00(0.08%)	0.972334262	-0.250808296 Hartree
36	BD(1)C5(C9) 5s(33.14%)p2.02(66.80%)d0.00(0.05%)	1.032374062	-0.288090937 Hartree
37	BD(1)C9(C5) 9s(28.63%)p2.49(71.29%)d0.00(0.08%)	0.970420837	-0.255684810 Hartree
38	BD(1)C6(H7) 6s(25.44%)p2.93(74.49%)d0.00(0.08%)	1.279076776	-0.317297566 Hartree
39	BD(1)H7(C6) 7s(100.00%)	0.707695679	-0.051267743 Hartree
40	BD(1)C6(H8) 6s(23.68%)p3.22(76.23%)d0.00(0.08%)	1.269796610	-0.319819040 Hartree
41	BD(1)H8(C6) 8s(100.00%)	0.702005541	-0.062012781 Hartree
42	BD(1)C9(H10) 9s(25.10%)p2.98(74.82%)d0.00(0.08%)	1.272687537	-0.322993175 Hartree
43	BD(1)H10(C9) 10s(100.00%)	0.707417274	-0.065457758 Hartree
44	BD(1)C9(H11) 9s(25.10%)p2.98(74.82%)d0.00(0.08%)	1.272687537	-0.322993175 Hartree
45	BD(1)H11(C9) 11s(100.00%)	0.707417274	-0.065457758 Hartree
46	BD(1)C9(H12) 9s(21.15%)p3.72(78.75%)d0.00(0.09%)	1.242920990	-0.331825444 Hartree
47	BD(1)H12(C9) 12s(100.00%)	0.664368298	-0.091279389 Hartree
48	RY(1)C1 s(5.36%)p15.91(85.30%)d1.74(9.34%)	0.461655951	-0.314687314 Hartree
49	RY(2)C1 s(1.73%)p41.34(71.65%)d15.36(26.62%)	0.003275344	0.967196347 Hartree
50	RY(3)C1 s(3.52%)p22.99(81.01%)d4.39(15.47%)	0.001219120	0.880873624 Hartree
51	RY(4)C1 s(77.06%)p0.05(4.00%)d0.25(18.94%)	0.000648175	0.729641061 Hartree
52	RY(5)C1 s(3.82%)p0.58(2.20%)d24.61(93.98%)	0.000379992	1.659708308 Hartree
53	RY(6)C1 s(0.27%)p49.13(13.34%)d99.99(86.39%)	0.000191130	1.775049163 Hartree
54	RY(7)C1 s(1.03%)p18.44(19.06%)d77.33(79.91%)	0.000088364	1.747921228 Hartree
55	RY(8)C1 s(14.15%)p0.94(13.25%)d5.13(72.61%)	0.000019294	1.569668906 Hartree
56	RY(9)C1 s(3.46%)p2.67(9.24%)d25.21(87.30%)	0.000007191	1.686346694 Hartree
57	RY(10)C1 s(89.69%)p0.01(1.15%)d0.10(9.15%)	0.000001557	1.819211837 Hartree
58	RY(1)C2 s(4.12%)p21.49(88.58%)d1.77(7.30%)	0.000000373	3.730759274 Hartree
59	RY(2)C2 s(0.10%)p99.99(80.05%)d99.99(19.85%)	0.003623935	0.929852561 Hartree
60	RY(3)C2 s(0.00%)p1.00(93.39%)d0.07(6.61%)	0.001438532	0.807691292 Hartree
61	RY(4)C2 s(84.68%)p0.01(1.06%)d0.17(14.26%)	0.000981042	0.595026771 Hartree
62	RY(5)C2 s(0.00%)p1.00(0.72%)d99.99(99.28%)	0.000271866	1.846245337 Hartree
63	RY(6)C2 s(0.00%)p1.00(5.97%)d15.75(94.03%)	0.000182751	1.735448435 Hartree
64	RY(7)C2 s(9.17%)p1.90(17.44%)d8.01(73.39%)	0.000079061	1.930916443 Hartree
65	RY(8)C2 s(22.22%)p0.02(0.42%)d3.48(77.36%)	0.000019911	1.857413685 Hartree
66	RY(9)C2 s(10.60%)p0.92(9.74%)d7.52(79.66%)	0.000008211	2.161283934 Hartree
67	RY(10)C2 s(69.15%)p0.04(2.88%)d0.40(27.98%)	0.000001968	1.777390579 Hartree
68	RY(1)C3 s(5.36%)p15.91(85.30%)d1.74(9.34%)	0.000000108	3.100909471 Hartree
69	RY(2)C3 s(1.73%)p41.34(71.65%)d15.36(26.62%)	0.003275344	0.967196347 Hartree
70	RY(3)C3 s(3.52%)p22.99(81.01%)d4.39(15.47%)	0.001219120	0.880873624 Hartree
71	RY(4)C3 s(77.06%)p0.05(4.00%)d0.25(18.94%)	0.000648175	0.729641061 Hartree
72	RY(5)C3 s(3.82%)p0.58(2.20%)d24.61(93.98%)	0.000379992	1.659708308 Hartree
73	RY(6)C3 s(0.27%)p49.13(13.34%)d99.99(86.39%)	0.000191130	1.775049163 Hartree
74	RY(7)C3 s(1.03%)p18.44(19.06%)d77.33(79.91%)	0.000088364	1.747921228 Hartree
75	RY(8)C3 s(14.15%)p0.94(13.25%)d5.13(72.61%)	0.000019294	1.569668906 Hartree
76	RY(9)C3 s(3.46%)p2.67(9.24%)d25.21(87.30%)	0.000007191	1.686346693 Hartree
77	RY(10)C3 s(89.69%)p0.01(1.15%)d0.10(9.15%)	0.000001557	1.819211835 Hartree
78	RY(1)C4 s(0.21%)p99.99(94.98%)d22.87(4.81%)	0.000000373	3.730759276 Hartree
79	RY(2)C4 s(21.92%)p1.82(39.95%)d1.74(38.13%)	0.005612228	0.943542859 Hartree
80	RY(3)C4 s(58.86%)p0.61(35.65%)d0.09(5.49%)	0.000737849	1.190662742 Hartree
81	RY(4)C4 s(11.63%)p2.42(28.19%)d5.17(60.18%)	0.000468309	1.110786749 Hartree
82	RY(5)C4 s(1.32%)p21.95(28.94%)d52.90(69.74%)	0.000225874	1.562037804 Hartree
83	RY(6)C4 s(4.37%)p0.16(0.71%)d21.72(94.92%)	0.000176951	1.375802497 Hartree
84	RY(7)C4 s(10.59%)p4.27(45.16%)d4.18(44.26%)	0.000047086	2.007938730 Hartree
85	RY(8)C4 s(6.82%)p1.65(11.23%)d12.01(81.95%)	0.000032915	1.451969937 Hartree
86	RY(9)C4 s(10.46%)p0.74(7.76%)d7.82(81.78%)	0.000017628	1.647007417 Hartree
87	RY(10)C4 s(73.91%)p0.10(7.66%)d0.25(18.44%)	0.000005357	2.017875898 Hartree
88	RY(1)C5 s(0.39%)p99.99(93.85%)d14.60(5.76%)	0.000001414	3.251566493 Hartree
89	RY(2)C5 s(0.00%)p1.00(92.39%)d0.08(7.61%)	0.002567097	0.821576630 Hartree
90	RY(3)C5 s(69.41%)p0.10(6.77%)d0.34(23.82%)	0.002408738	0.807319546 Hartree
91	RY(4)C5 s(19.53%)p0.06(1.10%)d4.06(79.37%)	0.001030065	1.362035268 Hartree
92	RY(5)C5 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000691681	1.670423977 Hartree
93	RY(6)C5 s(0.02%)p99.99(25.35%)d99.99(74.63%)	0.000585991	1.802485599 Hartree
94	RY(7)C5 s(0.00%)p1.00(7.63%)d12.11(92.37%)	0.000516130	1.692658082 Hartree
95	RY(8)C5 s(13.39%)p5.17(69.28%)d1.29(17.33%)	0.000431039	1.907676843 Hartree
96	RY(9)C5 s(21.47%)p0.08(1.69%)d3.58(76.84%)	0.000236017	1.048822728 Hartree
97	RY(10)C5 s(75.89%)p0.03(1.98%)d0.29(22.14%)	0.000009959	2.442986210 Hartree
98	RY(1)C6 s(0.21%)p99.99(94.98%)d22.87(4.81%)	0.000001190	3.168793948 Hartree
99	RY(2)C6 s(21.92%)p1.82(39.95%)d1.74(38.13%)	0.005612228	0.943542859 Hartree
100	RY(3)C6 s(58.86%)p0.61(35.65%)d0.09(5.49%)	0.000737849	1.190662742 Hartree
101	RY(4)C6 s(11.63%)p2.42(28.19%)d5.17(60.18%)	0.000468309	1.110786749 Hartree
102	RY(5)C6 s(1.32%)p21.95(28.94%)d52.90(69.74%)	0.000225874	1.562037804 Hartree
103	RY(6)C6 s(4.37%)p0.16(0.71%)d21.72(94.92%)	0.000176951	1.375802497 Hartree
104	RY(7)C6 s(10.59%)p4.27(45.16%)d4.18(44.26%)	0.000047086	2.007938730 Hartree
105	RY(8)C6 s(6.82%)p1.65(11.23%)d12.01(81.95%)	0.000032915	1.451969936 Hartree
106	RY(9)C6 s(10.46%)p0.74(7.76%)d7.82(81.78%)	0.000017628	1.647007417 Hartree
107	RY(10)C6 s(73.91%)p0.10(7.66%)d0.25(18.44%)	0.000005357	2.017875898 Hartree
108	RY(1)H7 s(100.00%)	0.000001414	3.251566494 Hartree
109	RY(1)H8 s(100.00%)	0.000864802	0.483391615 Hartree
110	RY(1)C9 s(0.00%)p1.00(95.47%)d0.05(4.53%)	0.001212079	0.498062134 Hartree
111	RY(2)C9 s(2.39%)p36.70(87.75%)d4.12(9.86%)	0.003781241	0.602306623 Hartree
112	RY(3)C9 s(10.80%)p7.80(84.16%)d0.47(5.05%)	0.000542999	0.604181511 Hartree
113	RY(4)C9 s(33.53%)p0.03(0.85%)d1.96(65.62%)	0.000229020	0.536491295 Hartree
114	RY(5)C9 s(26.30%)p0.73(19.18%)d2.07(54.52%)	0.000086537	2.027729579 Hartree
115	RY(6)C9 s(0.00%)p1.00(4.34%)d22.03(95.66%)	0.000024789	1.648482855 Hartree
116	RY(7)C9 s(0.00%)p1.00(0.28%)d99.99(99.72%)	0.000022757	1.896749616 Hartree
117	RY(8)C9 s(39.75%)p0.06(2.35%)d1.46(57.89%)	0.000007470	1.684124858 Hartree
118	RY(9)C9 s(36.32%)p0.14(4.92%)d1.62(58.76%)	0.000002616	1.567192616 Hartree
119	RY(10)C9 s(50.91%)p0.02(1.02%)d0.94(48.06%)	0.000001681	2.385632052 Hartree
120	RY(1)H10 s(100.00%)	0.000000140	2.797865688 Hartree
121	RY(1)H11 s(100.00%)	0.000592404	0.496823212 Hartree
122	RY(1)H12 s(100.00%)	0.000592404	0.496823212 Hartree
123	RY(1)H13 s(100.00%)	0.000355472	0.497451528 Hartree
124	RY(1)H14 s(100.00%)	0.001212079	0.498062134 Hartree
125	RY(1)H15 s(100.00%)	0.000864802	0.483391615 Hartree
126	RY(1)H16 s(100.00%)	0.000770906	0.483330026 Hartree
127	RY(1)H17 s(100.00%)	0.001347238	0.500998090 Hartree
128	RY(1)H18 s(100.00%)	0.001332321	0.520999907 Hartree
129	RY(1)H19 s(100.00%)	0.000827800	0.508473294 Hartree
130	RY(1)H20 s(100.00%)	0.001347238	0.500998090 Hartree
131		0.000770906	0.483330026 Hartree

Display Range		- / 131
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	151	1.999993883	-10.378382807 Hartree
2	CR(1)C2	152	1.999994040	-10.352991904 Hartree
3	CR(1)C3	153	1.999993883	-10.378382807 Hartree
4	CR(1)C4	154	1.999993685	-10.387821899 Hartree
5	CR(1)C5	155	1.999995482	-10.479009270 Hartree
6	CR(1)C6	156	1.999993685	-10.387821899 Hartree
7	CR(1)C9	157	1.999994309	-10.384220465 Hartree
8	BD(1)C1-C2	158, 159	1.984900913	-0.691358569 Hartree
9	BD(1)C1-C6	160, 161	1.874644787	-0.663533555 Hartree
10	BD(1)C1-H19	162, 163	1.985525173	-0.643173790 Hartree
11	BD(1)C1-H20	164, 165	1.968634175	-0.635695554 Hartree
12	BD(1)C2-C3	166, 167	1.984900913	-0.691358569 Hartree
13	BD(1)C2-H17	168, 169	1.980996390	-0.622524708 Hartree
14	BD(1)C2-H18	170, 171	1.958126221	-0.618468000 Hartree
15	BD(1)C3-C4	172, 173	1.874644787	-0.663533555 Hartree
16	BD(1)C3-H15	174, 175	1.968634175	-0.635695554 Hartree
17	BD(1)C3-H16	176, 177	1.985525173	-0.643173790 Hartree
18	BD(1)C4-C5	178, 179	1.982804661	-0.781640972 Hartree
19	BD(1)C4-H13	180, 181	1.959537244	-0.657317866 Hartree
20	BD(1)C4-H14	182, 183	1.977453489	-0.659267845 Hartree
21	BD(1)C5-C6	184, 185	1.982804661	-0.781640972 Hartree
22	BD(1)C5-C9	186, 187	1.987285393	-0.784803434 Hartree
23	BD(1)C6-H7	188, 189	1.977453489	-0.659267845 Hartree
24	BD(1)C6-H8	190, 191	1.959537244	-0.657317866 Hartree
25	BD(1)C9-H10	192, 193	1.974122227	-0.663812705 Hartree
26	BD(1)C9-H11	194, 195	1.974122227	-0.663812705 Hartree
27	BD(1)C9-H12	196, 197	1.903587276	-0.655915834 Hartree
28	LV(1)C5	196, 197	0.461655951	-0.314687314 Hartree
29	BD*(1)C1-C2		0.011544686	0.219239529 Hartree
30	BD*(1)C1-C6		0.016636607	0.120658296 Hartree
31	BD*(1)C1-H19		0.012275281	0.294119742 Hartree
32	BD*(1)C1-H20		0.008737293	0.315903656 Hartree
33	BD*(1)C2-C3		0.011544686	0.219239529 Hartree
34	BD*(1)C2-H17		0.013023610	0.301672798 Hartree
35	BD*(1)C2-H18		0.008982471	0.311883661 Hartree
36	BD*(1)C3-C4		0.016636607	0.120658296 Hartree
37	BD*(1)C3-H15		0.008737293	0.315903656 Hartree
38	BD*(1)C3-H16		0.012275281	0.294119742 Hartree
39	BD*(1)C4-C5		0.020109456	0.250319191 Hartree
40	BD*(1)C4-H13		0.012264908	0.275486045 Hartree
41	BD*(1)C4-H14		0.009318967	0.290702536 Hartree
42	BD*(1)C5-C6		0.020109456	0.250319191 Hartree
43	BD*(1)C5-C9		0.015509506	0.241027686 Hartree
44	BD*(1)C6-H7		0.009318967	0.290702536 Hartree
45	BD*(1)C6-H8		0.012264908	0.275486045 Hartree
46	BD*(1)C9-H10		0.005982584	0.275361772 Hartree
47	BD*(1)C9-H11		0.005982584	0.275361772 Hartree
48	BD*(1)C9-H12		0.003702013	0.232811001 Hartree
49	RY(1)C1	198	0.003275344	0.967196347 Hartree
50	RY(2)C1	199	0.001219120	0.880873624 Hartree
51	RY(3)C1	200	0.000648175	0.729641061 Hartree
52	RY(4)C1	201	0.000379992	1.659708308 Hartree
53	RY(5)C1	202	0.000191130	1.775049163 Hartree
54	RY(6)C1	203	0.000088364	1.747921228 Hartree
55	RY(7)C1	204	0.000019294	1.569668906 Hartree
56	RY(8)C1	205	0.000007191	1.686346694 Hartree
57	RY(9)C1	206	0.000001557	1.819211837 Hartree
58	RY(10)C1	207	0.000000373	3.730759274 Hartree
59	RY(1)C2	208	0.003623935	0.929852561 Hartree
60	RY(2)C2	209	0.001438532	0.807691292 Hartree
61	RY(3)C2	210	0.000981042	0.595026771 Hartree
62	RY(4)C2	211	0.000271866	1.846245337 Hartree
63	RY(5)C2	212	0.000182751	1.735448435 Hartree
64	RY(6)C2	213	0.000079061	1.930916443 Hartree
65	RY(7)C2	214	0.000019911	1.857413685 Hartree
66	RY(8)C2	215	0.000008211	2.161283934 Hartree
67	RY(9)C2	216	0.000001968	1.777390579 Hartree
68	RY(10)C2	217	0.000000108	3.100909471 Hartree
69	RY(1)C3	218	0.003275344	0.967196347 Hartree
70	RY(2)C3	219	0.001219120	0.880873624 Hartree
71	RY(3)C3	220	0.000648175	0.729641061 Hartree
72	RY(4)C3	221	0.000379992	1.659708308 Hartree
73	RY(5)C3	222	0.000191130	1.775049163 Hartree
74	RY(6)C3	223	0.000088364	1.747921228 Hartree
75	RY(7)C3	224	0.000019294	1.569668906 Hartree
76	RY(8)C3	225	0.000007191	1.686346693 Hartree
77	RY(9)C3	226	0.000001557	1.819211835 Hartree
78	RY(10)C3	227	0.000000373	3.730759276 Hartree
79	RY(1)C4	228	0.005612228	0.943542859 Hartree
80	RY(2)C4	229	0.000737849	1.190662742 Hartree
81	RY(3)C4	230	0.000468309	1.110786749 Hartree
82	RY(4)C4	231	0.000225874	1.562037804 Hartree
83	RY(5)C4	232	0.000176951	1.375802497 Hartree
84	RY(6)C4	233	0.000047086	2.007938730 Hartree
85	RY(7)C4	234	0.000032915	1.451969937 Hartree
86	RY(8)C4	235	0.000017628	1.647007417 Hartree
87	RY(9)C4	236	0.000005357	2.017875898 Hartree
88	RY(10)C4	237	0.000001414	3.251566493 Hartree
89	RY(1)C5	238	0.002567097	0.821576630 Hartree
90	RY(2)C5	239	0.002408738	0.807319546 Hartree
91	RY(3)C5	240	0.001030065	1.362035268 Hartree
92	RY(4)C5	241	0.000691681	1.670423977 Hartree
93	RY(5)C5	242	0.000585991	1.802485599 Hartree
94	RY(6)C5	243	0.000516130	1.692658082 Hartree
95	RY(7)C5	244	0.000431039	1.907676843 Hartree
96	RY(8)C5	245	0.000236017	1.048822728 Hartree
97	RY(9)C5	246	0.000009959	2.442986210 Hartree
98	RY(10)C5	247	0.000001190	3.168793948 Hartree
99	RY(1)C6	248	0.005612228	0.943542859 Hartree
100	RY(2)C6	249	0.000737849	1.190662742 Hartree
101	RY(3)C6	250	0.000468309	1.110786749 Hartree
102	RY(4)C6	251	0.000225874	1.562037804 Hartree
103	RY(5)C6	252	0.000176951	1.375802497 Hartree
104	RY(6)C6	253	0.000047086	2.007938730 Hartree
105	RY(7)C6	254	0.000032915	1.451969936 Hartree
106	RY(8)C6	255	0.000017628	1.647007417 Hartree
107	RY(9)C6	256	0.000005357	2.017875898 Hartree
108	RY(10)C6	257	0.000001414	3.251566494 Hartree
109	RY(1)H7	258	0.000864802	0.483391615 Hartree
110	RY(1)H8	259	0.001212079	0.498062134 Hartree
111	RY(1)C9	260	0.003781241	0.602306623 Hartree
112	RY(2)C9	261	0.000542999	0.604181511 Hartree
113	RY(3)C9	262	0.000229020	0.536491295 Hartree
114	RY(4)C9	263	0.000086537	2.027729579 Hartree
115	RY(5)C9	264	0.000024789	1.648482855 Hartree
116	RY(6)C9	265	0.000022757	1.896749616 Hartree
117	RY(7)C9	266	0.000007470	1.684124858 Hartree
118	RY(8)C9	267	0.000002616	1.567192616 Hartree
119	RY(9)C9	268	0.000001681	2.385632052 Hartree
120	RY(10)C9	269	0.000000140	2.797865688 Hartree
121	RY(1)H10	270	0.000592404	0.496823212 Hartree
122	RY(1)H11	271	0.000592404	0.496823212 Hartree
123	RY(1)H12	272	0.000355472	0.497451528 Hartree
124	RY(1)H13	273	0.001212079	0.498062134 Hartree
125	RY(1)H14	274	0.000864802	0.483391615 Hartree
126	RY(1)H15	275	0.000770906	0.483330026 Hartree
127	RY(1)H16	276	0.001347238	0.500998090 Hartree
128	RY(1)H17	277	0.001332321	0.520999907 Hartree
129	RY(1)H18	278	0.000827800	0.508473294 Hartree
130	RY(1)H19	279	0.001347238	0.500998090 Hartree
131	RY(1)H20	280	0.000770906	0.483330026 Hartree

IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES