WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wat
Stoichiometry	C6H13(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-236.267862715 Hartree
Dipole Moment	2.5193 Debye
Server	batch (526722)
CPU time	239.9 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.2688365	0.14239305847
b	2.7617807	0.09212308803
c	2.1649184	0.07221390473

Display Range		- / 116
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.33859 Hartree
2	-	2	-10.24746 Hartree
3	-	2	-10.23239 Hartree
4	-	2	-10.23192 Hartree
5	-	2	-10.22158 Hartree
6	-	2	-10.20140 Hartree
7	-	2	-0.90258 Hartree
8	-	2	-0.80569 Hartree
9	-	2	-0.75974 Hartree
10	-	2	-0.71452 Hartree
11	-	2	-0.66672 Hartree
12	-	2	-0.57180 Hartree
13	-	2	-0.52346 Hartree
14	-	2	-0.49924 Hartree
15	-	2	-0.49470 Hartree
16	-	2	-0.45629 Hartree
17	-	2	-0.44293 Hartree
18	-	2	-0.43501 Hartree
19	-	2	-0.42564 Hartree
20	-	2	-0.41837 Hartree
21	-	2	-0.40981 Hartree
22	-	2	-0.38495 Hartree
23	-	2	-0.37399 Hartree
24	-	2	-0.37208 Hartree
25	-	0	-0.14422 Hartree
26	-	0	0.05531 Hartree
27	-	0	0.09466 Hartree
28	-	0	0.10144 Hartree
29	-	0	0.10929 Hartree
30	-	0	0.12203 Hartree
31	-	0	0.12789 Hartree
32	-	0	0.13167 Hartree
33	-	0	0.13978 Hartree
34	-	0	0.15169 Hartree
35	-	0	0.16739 Hartree
36	-	0	0.17187 Hartree
37	-	0	0.17434 Hartree
38	-	0	0.18784 Hartree
39	-	0	0.19140 Hartree
40	-	0	0.21107 Hartree
41	-	0	0.22696 Hartree
42	-	0	0.27656 Hartree
43	-	0	0.29555 Hartree
44	-	0	0.45315 Hartree
45	-	0	0.46260 Hartree
46	-	0	0.46624 Hartree
47	-	0	0.48800 Hartree
48	-	0	0.50780 Hartree
49	-	0	0.51544 Hartree
50	-	0	0.57299 Hartree
51	-	0	0.59360 Hartree
52	-	0	0.61522 Hartree
53	-	0	0.63513 Hartree
54	-	0	0.66059 Hartree
55	-	0	0.68406 Hartree
56	-	0	0.69922 Hartree
57	-	0	0.71348 Hartree
58	-	0	0.73073 Hartree
59	-	0	0.75800 Hartree
60	-	0	0.80736 Hartree
61	-	0	0.82459 Hartree
62	-	0	0.82822 Hartree
63	-	0	0.83675 Hartree
64	-	0	0.85630 Hartree
65	-	0	0.86352 Hartree
66	-	0	0.88321 Hartree
67	-	0	0.88811 Hartree
68	-	0	0.89971 Hartree
69	-	0	0.90122 Hartree
70	-	0	0.92379 Hartree
71	-	0	0.93100 Hartree
72	-	0	0.94816 Hartree
73	-	0	0.97462 Hartree
74	-	0	1.00233 Hartree
75	-	0	1.05356 Hartree
76	-	0	1.16838 Hartree
77	-	0	1.23104 Hartree
78	-	0	1.31514 Hartree
79	-	0	1.33310 Hartree
80	-	0	1.36806 Hartree
81	-	0	1.52412 Hartree
82	-	0	1.55455 Hartree
83	-	0	1.61882 Hartree
84	-	0	1.67932 Hartree
85	-	0	1.70551 Hartree
86	-	0	1.77270 Hartree
87	-	0	1.78829 Hartree
88	-	0	1.83855 Hartree
89	-	0	1.86260 Hartree
90	-	0	1.91403 Hartree
91	-	0	1.94382 Hartree
92	-	0	1.98307 Hartree
93	-	0	2.02388 Hartree
94	-	0	2.04650 Hartree
95	-	0	2.10391 Hartree
96	-	0	2.12312 Hartree
97	-	0	2.14077 Hartree
98	-	0	2.22212 Hartree
99	-	0	2.22842 Hartree
100	-	0	2.23762 Hartree
101	-	0	2.25989 Hartree
102	-	0	2.30027 Hartree
103	-	0	2.34248 Hartree
104	-	0	2.36892 Hartree
105	-	0	2.44454 Hartree
106	-	0	2.45523 Hartree
107	-	0	2.54674 Hartree
108	-	0	2.64331 Hartree
109	-	0	2.76646 Hartree
110	-	0	2.80372 Hartree
111	-	0	4.06229 Hartree
112	-	0	4.16982 Hartree
113	-	0	4.21004 Hartree
114	-	0	4.27222 Hartree
115	-	0	4.40702 Hartree
116	-	0	4.52732 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.77080
2	C	0.49315
3	C	-0.76562
4	H	0.28245
5	H	0.30870
6	H	0.33506
7	C	-0.33433
8	C	-0.69244
9	H	0.25784
10	H	0.24857
11	H	0.26438
12	C	-0.65372
13	H	0.26070
14	H	0.27893
15	H	0.25569
16	H	0.30622
17	H	0.30614
18	H	0.33140
19	H	0.28767

Display Range		- / 116
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994189	-10.232359270 Hartree
2	C1 Val(2s)	1.119182529	-0.242772496 Hartree
3	C1 Ryd(3s)	0.000467016	1.256965787 Hartree
4	C1 Ryd(4s)	0.000028348	4.218310079 Hartree
5	C1 Val(2p)	1.294329532	-0.142468260 Hartree
6	C1 Ryd(3p)	0.003927809	0.718010457 Hartree
7	C1 Val(2p)	1.124159519	-0.126020988 Hartree
8	C1 Ryd(3p)	0.001451039	0.518210898 Hartree
9	C1 Val(2p)	1.222210242	-0.141724050 Hartree
10	C1 Ryd(3p)	0.000729024	0.594484554 Hartree
11	C1 Ryd(3d)	0.000266940	1.884645693 Hartree
12	C1 Ryd(3d)	0.001304545	2.062682382 Hartree
13	C1 Ryd(3d)	0.001098212	2.136594582 Hartree
14	C1 Ryd(3d)	0.001187136	2.146204093 Hartree
15	C1 Ryd(3d)	0.000465383	1.826094595 Hartree
16	C2 Cor(1s)	1.999995984	-10.338555296 Hartree
17	C2 Val(2s)	0.965173669	-0.215297075 Hartree
18	C2 Ryd(3s)	0.001112284	1.188344241 Hartree
19	C2 Ryd(4s)	0.000019888	4.140057400 Hartree
20	C2 Val(2p)	1.048465908	-0.095324878 Hartree
21	C2 Ryd(3p)	0.002174692	0.814205570 Hartree
22	C2 Val(2p)	0.890345950	-0.114340153 Hartree
23	C2 Ryd(3p)	0.002687709	0.829204549 Hartree
24	C2 Val(2p)	0.591347823	-0.152141724 Hartree
25	C2 Ryd(3p)	0.001380165	0.694889805 Hartree
26	C2 Ryd(3d)	0.001017873	2.183556330 Hartree
27	C2 Ryd(3d)	0.000825242	1.946361435 Hartree
28	C2 Ryd(3d)	0.000733258	2.061097117 Hartree
29	C2 Ryd(3d)	0.000989835	2.180823686 Hartree
30	C2 Ryd(3d)	0.000574875	1.956091038 Hartree
31	C3 Cor(1s)	1.999994313	-10.231888873 Hartree
32	C3 Val(2s)	1.120963122	-0.243358004 Hartree
33	C3 Ryd(3s)	0.000409968	1.257373771 Hartree
34	C3 Ryd(4s)	0.000026324	4.196101619 Hartree
35	C3 Val(2p)	1.165714098	-0.127341119 Hartree
36	C3 Ryd(3p)	0.002428722	0.558894909 Hartree
37	C3 Val(2p)	1.217479730	-0.133221056 Hartree
38	C3 Ryd(3p)	0.002508097	0.605608554 Hartree
39	C3 Val(2p)	1.250609168	-0.146661852 Hartree
40	C3 Ryd(3p)	0.001155619	0.617715664 Hartree
41	C3 Ryd(3d)	0.001044572	2.087804074 Hartree
42	C3 Ryd(3d)	0.001001483	2.099167140 Hartree
43	C3 Ryd(3d)	0.001223130	2.008488762 Hartree
44	C3 Ryd(3d)	0.000555712	1.978424474 Hartree
45	C3 Ryd(3d)	0.000510803	1.882766401 Hartree
46	H4 Val(1s)	0.717026773	0.088994985 Hartree
47	H4 Ryd(2s)	0.000521615	0.658313753 Hartree
48	H5 Val(1s)	0.690763049	0.081775758 Hartree
49	H5 Ryd(2s)	0.000535215	0.646201127 Hartree
50	H6 Val(1s)	0.664548524	0.066739152 Hartree
51	H6 Ryd(2s)	0.000386843	0.647373896 Hartree
52	C7 Cor(1s)	1.999993607	-10.247408327 Hartree
53	C7 Val(2s)	0.994478386	-0.194992694 Hartree
54	C7 Ryd(3s)	0.000831741	1.492361401 Hartree
55	C7 Ryd(4s)	0.000054168	4.343719244 Hartree
56	C7 Val(2p)	1.041852387	-0.101674252 Hartree
57	C7 Ryd(3p)	0.002024114	0.665656836 Hartree
58	C7 Val(2p)	1.118405726	-0.117184331 Hartree
59	C7 Ryd(3p)	0.003357778	0.784722791 Hartree
60	C7 Val(2p)	1.166264000	-0.131054184 Hartree
61	C7 Ryd(3p)	0.002790248	0.790509356 Hartree
62	C7 Ryd(3d)	0.000668313	2.181026968 Hartree
63	C7 Ryd(3d)	0.000443607	1.932686654 Hartree
64	C7 Ryd(3d)	0.001324942	2.150091826 Hartree
65	C7 Ryd(3d)	0.000901205	2.098748106 Hartree
66	C7 Ryd(3d)	0.000936401	2.062675717 Hartree
67	C8 Cor(1s)	1.999994298	-10.201366727 Hartree
68	C8 Val(2s)	1.106609785	-0.206280503 Hartree
69	C8 Ryd(3s)	0.000395554	1.288172345 Hartree
70	C8 Ryd(4s)	0.000026332	4.218329423 Hartree
71	C8 Val(2p)	1.166237772	-0.094407068 Hartree
72	C8 Ryd(3p)	0.002095101	0.655773131 Hartree
73	C8 Val(2p)	1.148819172	-0.088030071 Hartree
74	C8 Ryd(3p)	0.001718658	0.613022649 Hartree
75	C8 Val(2p)	1.260167609	-0.105593901 Hartree
76	C8 Ryd(3p)	0.002265364	0.674698896 Hartree
77	C8 Ryd(3d)	0.001003322	2.171717588 Hartree
78	C8 Ryd(3d)	0.000350927	1.875345479 Hartree
79	C8 Ryd(3d)	0.001362523	2.145034931 Hartree
80	C8 Ryd(3d)	0.000461466	1.921745959 Hartree
81	C8 Ryd(3d)	0.000927385	2.051114157 Hartree
82	H9 Val(1s)	0.741586391	0.097837237 Hartree
83	H9 Ryd(2s)	0.000574865	0.658568269 Hartree
84	H10 Val(1s)	0.750713899	0.091033815 Hartree
85	H10 Ryd(2s)	0.000711706	0.693965366 Hartree
86	H11 Val(1s)	0.735033819	0.100803256 Hartree
87	H11 Ryd(2s)	0.000585091	0.657728907 Hartree
88	C12 Cor(1s)	1.999994134	-10.221545386 Hartree
89	C12 Val(2s)	1.130265704	-0.234522244 Hartree
90	C12 Ryd(3s)	0.000471646	1.354205378 Hartree
91	C12 Ryd(4s)	0.000012518	4.123277904 Hartree
92	C12 Val(2p)	1.246128487	-0.122289372 Hartree
93	C12 Ryd(3p)	0.001792538	0.690838228 Hartree
94	C12 Val(2p)	1.149932625	-0.108945425 Hartree
95	C12 Ryd(3p)	0.001881975	0.649309657 Hartree
96	C12 Val(2p)	1.117864641	-0.101419030 Hartree
97	C12 Ryd(3p)	0.001060504	0.586346351 Hartree
98	C12 Ryd(3d)	0.001277203	2.080911088 Hartree
99	C12 Ryd(3d)	0.000326197	1.840177000 Hartree
100	C12 Ryd(3d)	0.001065560	2.112419248 Hartree
101	C12 Ryd(3d)	0.000596024	1.933193119 Hartree
102	C12 Ryd(3d)	0.001048151	2.060942386 Hartree
103	H13 Val(1s)	0.738743498	0.095630211 Hartree
104	H13 Ryd(2s)	0.000559611	0.660952916 Hartree
105	H14 Val(1s)	0.720498231	0.099036914 Hartree
106	H14 Ryd(2s)	0.000576042	0.645662582 Hartree
107	H15 Val(1s)	0.743556307	0.091461949 Hartree
108	H15 Ryd(2s)	0.000754409	0.657895242 Hartree
109	H16 Val(1s)	0.692135537	0.097716515 Hartree
110	H16 Ryd(2s)	0.001646056	0.644426098 Hartree
111	H17 Val(1s)	0.693438010	0.077663342 Hartree
112	H17 Ryd(2s)	0.000423434	0.681085342 Hartree
113	H18 Val(1s)	0.668216847	0.064866187 Hartree
114	H18 Ryd(2s)	0.000383297	0.671382275 Hartree
115	H19 Val(1s)	0.711744061	0.093296010 Hartree
116	H19 Ryd(2s)	0.000585603	0.639865089 Hartree

Display Range		- / 116
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994189	-10.232359270 Hartree
2	CR(1)C2 s(100.00%)	1.999995984	-10.338555296 Hartree
3	CR(1)C3 s(100.00%)	1.999994313	-10.231888873 Hartree
4	CR(1)C7 s(100.00%)	1.999993607	-10.247408327 Hartree
5	CR(1)C8 s(100.00%)	1.999994298	-10.201366727 Hartree
6	CR(1)C12 s(100.00%)	1.999994134	-10.221545386 Hartree
7	BD(1)C1(C2) 1s(28.31%)p2.53(71.60%)d0.00(0.09%)	0.974343629	-0.108231292 Hartree
8	BD(1)C2(C1) 2s(32.73%)p2.05(67.21%)d0.00(0.06%)	1.028991224	-0.138409184 Hartree
9	BD(1)C1(H17) 1s(23.91%)p3.18(76.01%)d0.00(0.08%)	1.263772052	-0.174668389 Hartree
10	BD(1)H17(C1) 17s(100.00%)	0.693437749	0.078023667 Hartree
11	BD(1)C1(H18) 1s(21.68%)p3.61(78.23%)d0.00(0.09%)	1.248262575	-0.180060213 Hartree
12	BD(1)H18(C1) 18s(100.00%)	0.668216830	0.064959627 Hartree
13	BD(1)C1(H19) 1s(26.08%)p2.83(73.85%)d0.00(0.08%)	1.280385837	-0.169351950 Hartree
14	BD(1)H19(C1) 19s(100.00%)	0.711743417	0.093856461 Hartree
15	BD(1)C2(C3) 2s(32.94%)p2.03(67.01%)d0.00(0.06%)	1.030131778	-0.137114665 Hartree
16	BD(1)C3(C2) 3s(28.46%)p2.51(71.46%)d0.00(0.08%)	0.970127243	-0.106597684 Hartree
17	BD(1)C2(C7) 2s(34.26%)p1.92(65.69%)d0.00(0.06%)	1.027074831	-0.128360895 Hartree
18	BD(1)C7(C2) 7s(26.70%)p2.74(73.22%)d0.00(0.08%)	0.983224174	-0.106993457 Hartree
19	BD(1)C3(H4) 3s(26.00%)p2.84(73.93%)d0.00(0.08%)	1.274817849	-0.169419761 Hartree
20	BD(1)H4(C3) 4s(100.00%)	0.717026184	0.089528214 Hartree
21	BD(1)C3(H5) 3s(23.94%)p3.17(75.98%)d0.00(0.08%)	1.267721198	-0.174392313 Hartree
22	BD(1)H5(C3) 5s(100.00%)	0.690762596	0.082251660 Hartree
23	BD(1)C3(H6) 3s(21.60%)p3.63(78.31%)d0.00(0.09%)	1.248719596	-0.179294480 Hartree
24	BD(1)H6(C3) 6s(100.00%)	0.664548521	0.066778075 Hartree
25	BD(1)C7(C8) 7s(28.38%)p2.52(71.58%)d0.00(0.04%)	1.051629729	-0.120840729 Hartree
26	BD(1)C8(C7) 8s(27.45%)p2.64(72.49%)d0.00(0.06%)	0.938131221	-0.076232877 Hartree
27	BD(1)C7(C12) 7s(22.26%)p3.49(77.68%)d0.00(0.05%)	1.014493677	-0.133729530 Hartree
28	BD(1)C12(C7) 12s(25.17%)p2.97(74.77%)d0.00(0.07%)	0.881649914	-0.109173309 Hartree
29	BD(1)C7(H16) 7s(22.64%)p3.41(77.27%)d0.00(0.08%)	1.276772365	-0.167652924 Hartree
30	BD(1)H16(C7) 16s(100.00%)	0.692124714	0.100058533 Hartree
31	BD(1)C8(H9) 8s(24.28%)p3.11(75.63%)d0.00(0.08%)	1.249826011	-0.133338487 Hartree
32	BD(1)H9(C8) 9s(100.00%)	0.741586326	0.098010498 Hartree
33	BD(1)C8(H10) 8s(24.22%)p3.13(75.69%)d0.00(0.09%)	1.244933497	-0.134630064 Hartree
34	BD(1)H10(C8) 10s(100.00%)	0.750713581	0.091416534 Hartree
35	BD(1)C8(H11) 8s(24.01%)p3.16(75.91%)d0.00(0.08%)	1.254412960	-0.132340100 Hartree
36	BD(1)H11(C8) 11s(100.00%)	0.735033785	0.100930557 Hartree
37	BD(1)C12(H13) 12s(25.77%)p2.88(74.15%)d0.00(0.09%)	1.257241247	-0.147648011 Hartree
38	BD(1)H13(C12) 13s(100.00%)	0.738743439	0.095797549 Hartree
39	BD(1)C12(H14) 12s(23.61%)p3.23(76.30%)d0.00(0.08%)	1.255345073	-0.144940695 Hartree
40	BD(1)H14(C12) 14s(100.00%)	0.720497746	0.099521583 Hartree
41	BD(1)C12(H15) 12s(25.38%)p2.94(74.53%)d0.00(0.09%)	1.255421068	-0.149314539 Hartree
42	BD(1)H15(C12) 15s(100.00%)	0.743555441	0.092096953 Hartree
43	RY(1)C1 s(0.12%)p99.99(94.70%)d43.82(5.18%)	0.411866991	-0.162661961 Hartree
44	RY(2)C1 s(31.66%)p2.03(64.23%)d0.13(4.11%)	0.003271166	0.812245217 Hartree
45	RY(3)C1 s(0.41%)p99.99(67.19%)d78.92(32.40%)	0.000459015	0.886431797 Hartree
46	RY(4)C1 s(49.17%)p0.57(27.98%)d0.46(22.85%)	0.000192966	1.051657375 Hartree
47	RY(5)C1 s(1.16%)p18.94(21.87%)d66.63(76.97%)	0.000070883	1.867115538 Hartree
48	RY(6)C1 s(3.85%)p2.50(9.63%)d22.45(86.52%)	0.000027779	1.629157733 Hartree
49	RY(7)C1 s(42.78%)p0.19(7.92%)d1.15(49.30%)	0.000008905	1.799621484 Hartree
50	RY(8)C1 s(8.10%)p0.62(5.01%)d10.72(86.89%)	0.000005207	2.099089634 Hartree
51	RY(9)C1 s(5.30%)p0.03(0.13%)d17.83(94.56%)	0.000004083	1.974904058 Hartree
52	RY(10)C1 s(57.46%)p0.03(1.66%)d0.71(40.89%)	0.000002596	1.954521453 Hartree
53	RY(1)C2 s(0.26%)p99.99(95.26%)d16.90(4.47%)	0.000000581	3.266784883 Hartree
54	RY(2)C2 s(0.24%)p99.99(88.67%)d45.90(11.09%)	0.003367970	0.972485536 Hartree
55	RY(3)C2 s(67.46%)p0.14(9.69%)d0.34(22.85%)	0.001918717	1.018365253 Hartree
56	RY(4)C2 s(20.49%)p0.23(4.71%)d3.65(74.80%)	0.001195187	1.362646636 Hartree
57	RY(5)C2 s(0.33%)p0.77(0.25%)d99.99(99.42%)	0.000711052	1.733505895 Hartree
58	RY(6)C2 s(7.34%)p0.88(6.47%)d11.74(86.19%)	0.000627934	1.822838455 Hartree
59	RY(7)C2 s(1.06%)p8.00(8.46%)d85.57(90.48%)	0.000484417	2.041609797 Hartree
60	RY(8)C2 s(10.13%)p6.93(70.21%)d1.94(19.65%)	0.000402633	2.106436311 Hartree
61	RY(9)C2 s(65.29%)p0.01(0.37%)d0.53(34.34%)	0.000060082	1.208649558 Hartree
62	RY(10)C2 s(27.46%)p0.58(15.99%)d2.06(56.54%)	0.000011542	3.210677491 Hartree
63	RY(1)C3 s(0.00%)p1.00(95.43%)d0.05(4.56%)	0.000004813	2.506859113 Hartree
64	RY(2)C3 s(16.95%)p4.02(68.20%)d0.88(14.85%)	0.003585406	0.755012677 Hartree
65	RY(3)C3 s(16.29%)p3.81(62.09%)d1.33(21.62%)	0.000343611	0.895657444 Hartree
66	RY(4)C3 s(43.35%)p0.52(22.46%)d0.79(34.19%)	0.000188564	1.032670078 Hartree
67	RY(5)C3 s(2.25%)p9.10(20.43%)d34.44(77.33%)	0.000068739	2.081102568 Hartree
68	RY(6)C3 s(13.15%)p0.59(7.81%)d6.01(79.04%)	0.000029304	1.753685058 Hartree
69	RY(7)C3 s(37.79%)p0.19(7.07%)d1.46(55.14%)	0.000017910	1.918081341 Hartree
70	RY(8)C3 s(10.05%)p0.84(8.41%)d8.12(81.55%)	0.000006776	1.845164791 Hartree
71	RY(9)C3 s(59.13%)p0.08(4.80%)d0.61(36.07%)	0.000003068	1.922214286 Hartree
72	RY(10)C3 s(1.06%)p3.40(3.62%)d89.59(95.32%)	0.000000835	3.220194137 Hartree
73	RY(1)H4 s(100.00%)	0.000000449	1.847685194 Hartree
74	RY(1)H5 s(100.00%)	0.000522204	0.657780523 Hartree
75	RY(1)H6 s(100.00%)	0.000535668	0.645725225 Hartree
76	RY(1)C7 s(1.48%)p62.86(93.04%)d3.70(5.48%)	0.000386846	0.647334973 Hartree
77	RY(2)C7 s(5.32%)p14.02(74.64%)d3.76(20.04%)	0.005024958	1.068506422 Hartree
78	RY(3)C7 s(10.53%)p4.46(46.94%)d4.04(42.53%)	0.001099118	1.031562231 Hartree
79	RY(4)C7 s(28.78%)p1.33(38.32%)d1.14(32.90%)	0.000793098	1.405115769 Hartree
80	RY(5)C7 s(0.88%)p5.09(4.49%)d99.99(94.63%)	0.000465377	1.413471205 Hartree
81	RY(6)C7 s(3.37%)p6.80(22.94%)d21.85(73.68%)	0.000366882	1.910321068 Hartree
82	RY(7)C7 s(30.53%)p0.04(1.14%)d2.24(68.32%)	0.000192104	1.612763253 Hartree
83	RY(8)C7 s(30.58%)p0.36(11.00%)d1.91(58.42%)	0.000145659	2.251029414 Hartree
84	RY(9)C7 s(6.17%)p1.12(6.88%)d14.09(86.95%)	0.000089400	2.487156425 Hartree
85	RY(10)C7 s(82.36%)p0.01(0.85%)d0.20(16.79%)	0.000030752	1.987415031 Hartree
86	RY(1)C8 s(1.58%)p57.30(90.56%)d4.97(7.86%)	0.000005720	3.319169260 Hartree
87	RY(2)C8 s(2.73%)p33.55(91.51%)d2.11(5.76%)	0.002501886	0.847892384 Hartree
88	RY(3)C8 s(44.00%)p1.16(51.08%)d0.11(4.91%)	0.002101011	0.838773118 Hartree
89	RY(4)C8 s(35.86%)p1.19(42.68%)d0.60(21.46%)	0.000385908	1.010844592 Hartree
90	RY(5)C8 s(6.10%)p1.10(6.71%)d14.29(87.19%)	0.000115448	1.439084695 Hartree
91	RY(6)C8 s(1.22%)p1.24(1.51%)d79.61(97.27%)	0.000022450	1.789606262 Hartree
92	RY(7)C8 s(7.31%)p0.24(1.77%)d12.44(90.92%)	0.000006608	1.966456118 Hartree
93	RY(8)C8 s(10.05%)p0.36(3.63%)d8.59(86.32%)	0.000002560	2.209124615 Hartree
94	RY(9)C8 s(78.97%)p0.03(2.73%)d0.23(18.29%)	0.000001005	1.970780404 Hartree
95	RY(10)C8 s(12.21%)p0.66(8.08%)d6.53(79.71%)	0.000000098	3.378191488 Hartree
96	RY(1)H9 s(100.00%)	0.000000305	2.146430869 Hartree
97	RY(1)H10 s(100.00%)	0.000574929	0.658395007 Hartree
98	RY(1)H11 s(100.00%)	0.000712024	0.693582648 Hartree
99	RY(1)C12 s(0.88%)p99.99(88.61%)d11.92(10.51%)	0.000585125	0.657601607 Hartree
100	RY(2)C12 s(9.77%)p7.83(76.54%)d1.40(13.68%)	0.002016467	0.875298088 Hartree
101	RY(3)C12 s(67.84%)p0.26(17.56%)d0.22(14.59%)	0.001525865	0.962416262 Hartree
102	RY(4)C12 s(10.46%)p7.50(78.40%)d1.07(11.15%)	0.000398965	1.401897238 Hartree
103	RY(5)C12 s(10.26%)p1.80(18.45%)d6.95(71.30%)	0.000092552	0.848262769 Hartree
104	RY(6)C12 s(2.31%)p1.43(3.29%)d40.85(94.40%)	0.000015553	1.615215247 Hartree
105	RY(7)C12 s(1.50%)p0.67(1.01%)d65.00(97.49%)	0.000006621	2.049956365 Hartree
106	RY(8)C12 s(1.18%)p3.78(4.45%)d80.30(94.38%)	0.000005590	1.986868647 Hartree
107	RY(9)C12 s(94.11%)p0.01(0.65%)d0.06(5.24%)	0.000002921	1.825437004 Hartree
108	RY(10)C12 s(1.76%)p6.40(11.29%)d49.28(86.95%)	0.000000759	3.925191512 Hartree
109	RY(1)H13 s(100.00%)	0.000001179	1.924977713 Hartree
110	RY(1)H14 s(100.00%)	0.000559670	0.660785578 Hartree
111	RY(1)H15 s(100.00%)	0.000576526	0.645177912 Hartree
112	RY(1)H16 s(100.00%)	0.000755274	0.657260238 Hartree
113	RY(1)H17 s(100.00%)	0.001656878	0.642084080 Hartree
114	RY(1)H18 s(100.00%)	0.000423695	0.680725017 Hartree
115	RY(1)H19 s(100.00%)	0.000383314	0.671288836 Hartree
116		0.000586247	0.639304638 Hartree

Display Range		- / 116
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994189	-10.232359270 Hartree
2	CR(1)C2	2	1.999995984	-10.338555296 Hartree
3	CR(1)C3	3	1.999994313	-10.231888873 Hartree
4	CR(1)C7	4	1.999993607	-10.247408327 Hartree
5	CR(1)C8	5	1.999994298	-10.201366727 Hartree
6	CR(1)C12	6	1.999994134	-10.221545386 Hartree
7	BD(1)C1-C2	7, 8	1.987255420	-0.636169283 Hartree
8	BD(1)C1-H17	9, 10	1.951530843	-0.512868056 Hartree
9	BD(1)C1-H18	11, 12	1.912015344	-0.506823056 Hartree
10	BD(1)C1-H19	13, 14	1.986487456	-0.513668484 Hartree
11	BD(1)C2-C3	15, 16	1.987064649	-0.635436873 Hartree
12	BD(1)C2-C7	17, 18	1.980282214	-0.632455188 Hartree
13	BD(1)C3-H4	19, 20	1.985909128	-0.514364075 Hartree
14	BD(1)C3-H5	21, 22	1.952909626	-0.510602342 Hartree
15	BD(1)C3-H6	23, 24	1.909515880	-0.505820677 Hartree
16	BD(1)C7-C8	25, 26	1.976868191	-0.551501690 Hartree
17	BD(1)C7-C12	27, 28	1.884132455	-0.524655500 Hartree
18	BD(1)C7-H16	29, 30	1.951040630	-0.499500074 Hartree
19	BD(1)C8-H9	31, 32	1.986787971	-0.483075928 Hartree
20	BD(1)C8-H10	33, 34	1.989431233	-0.485714217 Hartree
21	BD(1)C8-H11	35, 36	1.985541121	-0.480535433 Hartree
22	BD(1)C12-H13	37, 38	1.991908739	-0.500378022 Hartree
23	BD(1)C12-H14	39, 40	1.970841825	-0.490820124 Hartree
24	BD(1)C12-H15	41, 42	1.992856356	-0.499064883 Hartree
25	LV(1)C2	41, 42	0.411866991	-0.162661961 Hartree
26	BD*(1)C1-C2		0.016079433	0.389528807 Hartree
27	BD*(1)C1-H17		0.005678958	0.416223334 Hartree
28	BD*(1)C1-H18		0.004464061	0.391722470 Hartree
29	BD*(1)C1-H19		0.005641798	0.438172996 Hartree
30	BD*(1)C2-C3		0.013194372	0.391724524 Hartree
31	BD*(1)C2-C7		0.030016791	0.397100835 Hartree
32	BD*(1)C3-H4		0.005934904	0.434472529 Hartree
33	BD*(1)C3-H5		0.005574168	0.418461689 Hartree
34	BD*(1)C3-H6		0.003752237	0.393304272 Hartree
35	BD*(1)C7-C8		0.012892760	0.354428083 Hartree
36	BD*(1)C7-C12		0.012011135	0.281752661 Hartree
37	BD*(1)C7-H16		0.017856450	0.431905683 Hartree
38	BD*(1)C8-H9		0.004624366	0.447747940 Hartree
39	BD*(1)C8-H10		0.006215845	0.442500686 Hartree
40	BD*(1)C8-H11		0.003905623	0.449125890 Hartree
41	BD*(1)C12-H13		0.004075947	0.448527560 Hartree
42	BD*(1)C12-H14		0.005000994	0.445401012 Hartree
43	BD*(1)C12-H15		0.006120154	0.441847296 Hartree
44	RY(1)C1	43	0.003271166	0.812245217 Hartree
45	RY(2)C1	44	0.000459015	0.886431797 Hartree
46	RY(3)C1	45	0.000192966	1.051657375 Hartree
47	RY(4)C1	46	0.000070883	1.867115538 Hartree
48	RY(5)C1	47	0.000027779	1.629157733 Hartree
49	RY(6)C1	48	0.000008905	1.799621484 Hartree
50	RY(7)C1	49	0.000005207	2.099089634 Hartree
51	RY(8)C1	50	0.000004083	1.974904058 Hartree
52	RY(9)C1	51	0.000002596	1.954521453 Hartree
53	RY(10)C1	52	0.000000581	3.266784883 Hartree
54	RY(1)C2	53	0.003367970	0.972485536 Hartree
55	RY(2)C2	54	0.001918717	1.018365253 Hartree
56	RY(3)C2	55	0.001195187	1.362646636 Hartree
57	RY(4)C2	56	0.000711052	1.733505895 Hartree
58	RY(5)C2	57	0.000627934	1.822838455 Hartree
59	RY(6)C2	58	0.000484417	2.041609797 Hartree
60	RY(7)C2	59	0.000402633	2.106436311 Hartree
61	RY(8)C2	60	0.000060082	1.208649558 Hartree
62	RY(9)C2	61	0.000011542	3.210677491 Hartree
63	RY(10)C2	62	0.000004813	2.506859113 Hartree
64	RY(1)C3	63	0.003585406	0.755012677 Hartree
65	RY(2)C3	64	0.000343611	0.895657444 Hartree
66	RY(3)C3	65	0.000188564	1.032670078 Hartree
67	RY(4)C3	66	0.000068739	2.081102568 Hartree
68	RY(5)C3	67	0.000029304	1.753685058 Hartree
69	RY(6)C3	68	0.000017910	1.918081341 Hartree
70	RY(7)C3	69	0.000006776	1.845164791 Hartree
71	RY(8)C3	70	0.000003068	1.922214286 Hartree
72	RY(9)C3	71	0.000000835	3.220194137 Hartree
73	RY(10)C3	72	0.000000449	1.847685194 Hartree
74	RY(1)H4	73	0.000522204	0.657780523 Hartree
75	RY(1)H5	74	0.000535668	0.645725225 Hartree
76	RY(1)H6	75	0.000386846	0.647334973 Hartree
77	RY(1)C7	76	0.005024958	1.068506422 Hartree
78	RY(2)C7	77	0.001099118	1.031562231 Hartree
79	RY(3)C7	78	0.000793098	1.405115769 Hartree
80	RY(4)C7	79	0.000465377	1.413471205 Hartree
81	RY(5)C7	80	0.000366882	1.910321068 Hartree
82	RY(6)C7	81	0.000192104	1.612763253 Hartree
83	RY(7)C7	82	0.000145659	2.251029414 Hartree
84	RY(8)C7	83	0.000089400	2.487156425 Hartree
85	RY(9)C7	84	0.000030752	1.987415031 Hartree
86	RY(10)C7	85	0.000005720	3.319169260 Hartree
87	RY(1)C8	86	0.002501886	0.847892384 Hartree
88	RY(2)C8	87	0.002101011	0.838773118 Hartree
89	RY(3)C8	88	0.000385908	1.010844592 Hartree
90	RY(4)C8	89	0.000115448	1.439084695 Hartree
91	RY(5)C8	90	0.000022450	1.789606262 Hartree
92	RY(6)C8	91	0.000006608	1.966456118 Hartree
93	RY(7)C8	92	0.000002560	2.209124615 Hartree
94	RY(8)C8	93	0.000001005	1.970780404 Hartree
95	RY(9)C8	94	0.000000098	3.378191488 Hartree
96	RY(10)C8	95	0.000000305	2.146430869 Hartree
97	RY(1)H9	96	0.000574929	0.658395007 Hartree
98	RY(1)H10	97	0.000712024	0.693582648 Hartree
99	RY(1)H11	98	0.000585125	0.657601607 Hartree
100	RY(1)C12	99	0.002016467	0.875298088 Hartree
101	RY(2)C12	100	0.001525865	0.962416262 Hartree
102	RY(3)C12	101	0.000398965	1.401897238 Hartree
103	RY(4)C12	102	0.000092552	0.848262769 Hartree
104	RY(5)C12	103	0.000015553	1.615215247 Hartree
105	RY(6)C12	104	0.000006621	2.049956365 Hartree
106	RY(7)C12	105	0.000005590	1.986868647 Hartree
107	RY(8)C12	106	0.000002921	1.825437004 Hartree
108	RY(9)C12	107	0.000000759	3.925191512 Hartree
109	RY(10)C12	108	0.000001179	1.924977713 Hartree
110	RY(1)H13	109	0.000559670	0.660785578 Hartree
111	RY(1)H14	110	0.000576526	0.645177912 Hartree
112	RY(1)H15	111	0.000755274	0.657260238 Hartree
113	RY(1)H16	112	0.001656878	0.642084080 Hartree
114	RY(1)H17	113	0.000423695	0.680725017 Hartree
115	RY(1)H18	114	0.000383314	0.671288836 Hartree
116	RY(1)H19	115	0.000586247	0.639304638 Hartree

ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN