WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H10
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-234.605810361 Hartree
Dipole Moment	0.1302 Debye
Server	batch (377259)
CPU time	11.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.116778
2	C	-0.108038
3	C	-0.108038
4	C	-0.116778
5	C	-0.450217
6	H	0.142573
7	H	0.142421
8	H	0.145124
9	H	0.127879
10	H	0.117035
11	H	0.117035
12	H	0.127879
13	C	-0.450217
14	H	0.142573
15	H	0.142421
16	H	0.145124

Molecular Orbitals

Display Range		- / 110
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18640 Hartree
2	-	2	-10.18625 Hartree
3	-	2	-10.17860 Hartree
4	-	2	-10.17776 Hartree
5	-	2	-10.17167 Hartree
6	-	2	-10.17167 Hartree
7	-	2	-0.85461 Hartree
8	-	2	-0.72492 Hartree
9	-	2	-0.71247 Hartree
10	-	2	-0.60227 Hartree
11	-	2	-0.59788 Hartree
12	-	2	-0.50743 Hartree
13	-	2	-0.48215 Hartree
14	-	2	-0.43746 Hartree
15	-	2	-0.42549 Hartree
16	-	2	-0.40228 Hartree
17	-	2	-0.39375 Hartree
18	-	2	-0.36871 Hartree
19	-	2	-0.34728 Hartree
20	-	2	-0.33505 Hartree
21	-	2	-0.29618 Hartree
22	-	2	-0.29399 Hartree
23	-	2	-0.24217 Hartree
24	-	0	0.02412 Hartree
25	-	0	0.11127 Hartree
26	-	0	0.12704 Hartree
27	-	0	0.13914 Hartree
28	-	0	0.14122 Hartree
29	-	0	0.16000 Hartree
30	-	0	0.16546 Hartree
31	-	0	0.16622 Hartree
32	-	0	0.18009 Hartree
33	-	0	0.18809 Hartree
34	-	0	0.19553 Hartree
35	-	0	0.20667 Hartree
36	-	0	0.20947 Hartree
37	-	0	0.25103 Hartree
38	-	0	0.28350 Hartree
39	-	0	0.31210 Hartree
40	-	0	0.48741 Hartree
41	-	0	0.49073 Hartree
42	-	0	0.51014 Hartree
43	-	0	0.51973 Hartree
44	-	0	0.53244 Hartree
45	-	0	0.53932 Hartree
46	-	0	0.58536 Hartree
47	-	0	0.60606 Hartree
48	-	0	0.62705 Hartree
49	-	0	0.63159 Hartree
50	-	0	0.67558 Hartree
51	-	0	0.69146 Hartree
52	-	0	0.73577 Hartree
53	-	0	0.75277 Hartree
54	-	0	0.78459 Hartree
55	-	0	0.79407 Hartree
56	-	0	0.82715 Hartree
57	-	0	0.83904 Hartree
58	-	0	0.86124 Hartree
59	-	0	0.86665 Hartree
60	-	0	0.89009 Hartree
61	-	0	0.90083 Hartree
62	-	0	0.91429 Hartree
63	-	0	0.91715 Hartree
64	-	0	0.94161 Hartree
65	-	0	0.95729 Hartree
66	-	0	0.96733 Hartree
67	-	0	0.98614 Hartree
68	-	0	1.05292 Hartree
69	-	0	1.07292 Hartree
70	-	0	1.10874 Hartree
71	-	0	1.17488 Hartree
72	-	0	1.37779 Hartree
73	-	0	1.42937 Hartree
74	-	0	1.43845 Hartree
75	-	0	1.53650 Hartree
76	-	0	1.60152 Hartree
77	-	0	1.62901 Hartree
78	-	0	1.65007 Hartree
79	-	0	1.73610 Hartree
80	-	0	1.75789 Hartree
81	-	0	1.85206 Hartree
82	-	0	1.88184 Hartree
83	-	0	1.94662 Hartree
84	-	0	2.00096 Hartree
85	-	0	2.01386 Hartree
86	-	0	2.04945 Hartree
87	-	0	2.07187 Hartree
88	-	0	2.12996 Hartree
89	-	0	2.16181 Hartree
90	-	0	2.21956 Hartree
91	-	0	2.24967 Hartree
92	-	0	2.28293 Hartree
93	-	0	2.34508 Hartree
94	-	0	2.35145 Hartree
95	-	0	2.35625 Hartree
96	-	0	2.36419 Hartree
97	-	0	2.46212 Hartree
98	-	0	2.46920 Hartree
99	-	0	2.59952 Hartree
100	-	0	2.64250 Hartree
101	-	0	2.66794 Hartree
102	-	0	2.72666 Hartree
103	-	0	2.89304 Hartree
104	-	0	2.93655 Hartree
105	-	0	4.09492 Hartree
106	-	0	4.22349 Hartree
107	-	0	4.22957 Hartree
108	-	0	4.37616 Hartree
109	-	0	4.45973 Hartree
110	-	0	4.73644 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.25728
2	C	-0.21282
3	C	-0.21282
4	C	-0.25728
5	C	-0.68321
6	H	0.23196
7	H	0.23343
8	H	0.22939
9	H	0.23738
10	H	0.22115
11	H	0.22115
12	H	0.23738
13	C	-0.68321
14	H	0.23196
15	H	0.23343
16	H	0.22939

Natural Atomic Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993717	-10.186277893 Hartree
2	C1 Val(2s)	0.993630323	-0.133325389 Hartree
3	C1 Ryd(3s)	0.000975737	1.553725875 Hartree
4	C1 Ryd(4s)	0.000040174	4.348889650 Hartree
5	C1 Val(2p)	1.158715084	-0.054378611 Hartree
6	C1 Ryd(3p)	0.002520700	0.912343549 Hartree
7	C1 Val(2p)	1.036718613	-0.042447252 Hartree
8	C1 Ryd(3p)	0.003096692	0.733924163 Hartree
9	C1 Val(2p)	1.054488319	-0.040953910 Hartree
10	C1 Ryd(3p)	0.002503624	0.699732701 Hartree
11	C1 Ryd(3d)	0.000696167	2.082517240 Hartree
12	C1 Ryd(3d)	0.000960531	2.081976420 Hartree
13	C1 Ryd(3d)	0.000684459	2.041648838 Hartree
14	C1 Ryd(3d)	0.001131114	2.213964800 Hartree
15	C1 Ryd(3d)	0.001122015	2.290721742 Hartree
16	C2 Cor(1s)	1.999996084	-10.178150597 Hartree
17	C2 Val(2s)	0.998884377	-0.100041389 Hartree
18	C2 Ryd(3s)	0.000839114	1.087142294 Hartree
19	C2 Ryd(4s)	0.000051301	4.285229807 Hartree
20	C2 Val(2p)	0.990903856	-0.092211365 Hartree
21	C2 Ryd(3p)	0.002240957	0.630183608 Hartree
22	C2 Val(2p)	1.130314318	-0.006362665 Hartree
23	C2 Ryd(3p)	0.002926127	0.759117610 Hartree
24	C2 Val(2p)	1.078166162	-0.016086402 Hartree
25	C2 Ryd(3p)	0.003919315	0.882711949 Hartree
26	C2 Ryd(3d)	0.001015135	1.926097555 Hartree
27	C2 Ryd(3d)	0.000164818	1.928977516 Hartree
28	C2 Ryd(3d)	0.001547348	2.231781246 Hartree
29	C2 Ryd(3d)	0.000839852	2.346644026 Hartree
30	C2 Ryd(3d)	0.001015263	2.285455506 Hartree
31	C3 Cor(1s)	1.999996084	-10.178150597 Hartree
32	C3 Val(2s)	0.998884377	-0.100041389 Hartree
33	C3 Ryd(3s)	0.000839114	1.087142294 Hartree
34	C3 Ryd(4s)	0.000051301	4.285229807 Hartree
35	C3 Val(2p)	0.990903856	-0.092211365 Hartree
36	C3 Ryd(3p)	0.002240957	0.630183608 Hartree
37	C3 Val(2p)	1.130314318	-0.006362665 Hartree
38	C3 Ryd(3p)	0.002926127	0.759117610 Hartree
39	C3 Val(2p)	1.078166162	-0.016086402 Hartree
40	C3 Ryd(3p)	0.003919315	0.882711949 Hartree
41	C3 Ryd(3d)	0.001015135	1.926097555 Hartree
42	C3 Ryd(3d)	0.000164818	1.928977516 Hartree
43	C3 Ryd(3d)	0.001547348	2.231781246 Hartree
44	C3 Ryd(3d)	0.000839852	2.346644026 Hartree
45	C3 Ryd(3d)	0.001015263	2.285455506 Hartree
46	C4 Cor(1s)	1.999993717	-10.186277893 Hartree
47	C4 Val(2s)	0.993630323	-0.133325389 Hartree
48	C4 Ryd(3s)	0.000975737	1.553725875 Hartree
49	C4 Ryd(4s)	0.000040174	4.348889650 Hartree
50	C4 Val(2p)	1.158715084	-0.054378611 Hartree
51	C4 Ryd(3p)	0.002520700	0.912343549 Hartree
52	C4 Val(2p)	1.036718613	-0.042447252 Hartree
53	C4 Ryd(3p)	0.003096692	0.733924163 Hartree
54	C4 Val(2p)	1.054488319	-0.040953910 Hartree
55	C4 Ryd(3p)	0.002503624	0.699732701 Hartree
56	C4 Ryd(3d)	0.000696167	2.082517240 Hartree
57	C4 Ryd(3d)	0.000960531	2.081976420 Hartree
58	C4 Ryd(3d)	0.000684459	2.041648838 Hartree
59	C4 Ryd(3d)	0.001131114	2.213964800 Hartree
60	C4 Ryd(3d)	0.001122015	2.290721742 Hartree
61	C5 Cor(1s)	1.999994543	-10.171631201 Hartree
62	C5 Val(2s)	1.105259838	-0.175307015 Hartree
63	C5 Ryd(3s)	0.000312373	1.276078307 Hartree
64	C5 Ryd(4s)	0.000025942	4.254572453 Hartree
65	C5 Val(2p)	1.148108219	-0.056949032 Hartree
66	C5 Ryd(3p)	0.001059039	0.597344915 Hartree
67	C5 Val(2p)	1.209941825	-0.068126463 Hartree
68	C5 Ryd(3p)	0.001835114	0.667691605 Hartree
69	C5 Val(2p)	1.210996121	-0.068640707 Hartree
70	C5 Ryd(3p)	0.001504012	0.662629088 Hartree
71	C5 Ryd(3d)	0.000592763	2.021735317 Hartree
72	C5 Ryd(3d)	0.000523378	1.993435365 Hartree
73	C5 Ryd(3d)	0.000315605	1.945686081 Hartree
74	C5 Ryd(3d)	0.001231251	2.155112633 Hartree
75	C5 Ryd(3d)	0.001510009	2.190087986 Hartree
76	H6 Val(1s)	0.767065120	0.103866461 Hartree
77	H6 Ryd(2s)	0.000978489	0.667555696 Hartree
78	H7 Val(1s)	0.765623676	0.104287484 Hartree
79	H7 Ryd(2s)	0.000945645	0.665849636 Hartree
80	H8 Val(1s)	0.769350563	0.105239077 Hartree
81	H8 Ryd(2s)	0.001261186	0.680051379 Hartree
82	H9 Val(1s)	0.760867213	0.115542508 Hartree
83	H9 Ryd(2s)	0.001750312	0.668195048 Hartree
84	H10 Val(1s)	0.777922367	0.114189064 Hartree
85	H10 Ryd(2s)	0.000924102	0.558427339 Hartree
86	H11 Val(1s)	0.777922367	0.114189064 Hartree
87	H11 Ryd(2s)	0.000924102	0.558427339 Hartree
88	H12 Val(1s)	0.760867213	0.115542508 Hartree
89	H12 Ryd(2s)	0.001750312	0.668195048 Hartree
90	C13 Cor(1s)	1.999994543	-10.171631201 Hartree
91	C13 Val(2s)	1.105259838	-0.175307015 Hartree
92	C13 Ryd(3s)	0.000312373	1.276078307 Hartree
93	C13 Ryd(4s)	0.000025942	4.254572453 Hartree
94	C13 Val(2p)	1.148108219	-0.056949032 Hartree
95	C13 Ryd(3p)	0.001059039	0.597344915 Hartree
96	C13 Val(2p)	1.209941825	-0.068126463 Hartree
97	C13 Ryd(3p)	0.001835114	0.667691605 Hartree
98	C13 Val(2p)	1.210996121	-0.068640707 Hartree
99	C13 Ryd(3p)	0.001504012	0.662629088 Hartree
100	C13 Ryd(3d)	0.000592763	2.021735317 Hartree
101	C13 Ryd(3d)	0.000523378	1.993435365 Hartree
102	C13 Ryd(3d)	0.000315605	1.945686081 Hartree
103	C13 Ryd(3d)	0.001231251	2.155112633 Hartree
104	C13 Ryd(3d)	0.001510009	2.190087986 Hartree
105	H14 Val(1s)	0.767065120	0.103866461 Hartree
106	H14 Ryd(2s)	0.000978489	0.667555696 Hartree
107	H15 Val(1s)	0.765623676	0.104287484 Hartree
108	H15 Ryd(2s)	0.000945645	0.665849636 Hartree
109	H16 Val(1s)	0.769350563	0.105239077 Hartree
110	H16 Ryd(2s)	0.001261186	0.680051379 Hartree

Natural Hybrid Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993717	-10.186277893 Hartree
2	CR(1)C2 s(100.00%)	1.999996084	-10.178150597 Hartree
3	CR(1)C3 s(100.00%)	1.999996084	-10.178150597 Hartree
4	CR(1)C4 s(100.00%)	1.999993717	-10.186277893 Hartree
5	CR(1)C5 s(100.00%)	1.999994543	-10.171631201 Hartree
6	CR(1)C13 s(100.00%)	1.999994543	-10.171631201 Hartree
7	BD(1)C1(C2) 1s(24.22%)p3.13(75.71%)d0.00(0.07%)	1.008119881	-0.046537234 Hartree
8	BD(1)C2(C1) 2s(29.80%)p2.35(70.12%)d0.00(0.07%)	0.977396343	-0.027632578 Hartree
9	BD(1)C1(C4) 1s(23.36%)p3.28(76.58%)d0.00(0.06%)	0.991466181	-0.054013622 Hartree
10	BD(1)C4(C1) 4s(23.36%)p3.28(76.58%)d0.00(0.06%)	0.991466181	-0.054013622 Hartree
11	BD(1)C1(H12) 1s(23.85%)p3.19(76.06%)d0.00(0.08%)	1.237277732	-0.102729323 Hartree
12	BD(1)H12(C1) 12s(100.00%)	0.760854314	0.117931613 Hartree
13	BD(1)C1(C13) 1s(28.49%)p2.51(71.46%)d0.00(0.05%)	1.011220493	-0.055339624 Hartree
14	BD(1)C13(C1) 13s(29.06%)p2.44(70.89%)d0.00(0.05%)	0.993058555	-0.046652486 Hartree
15	BD(1)C2(C3) 2s(36.46%)p1.74(63.45%)d0.00(0.08%)	0.995728593	0.042878867 Hartree
16	BD(1)C3(C2) 3s(36.46%)p1.74(63.45%)d0.00(0.08%)	0.995728593	0.042878867 Hartree
17	BD(2)C2(C3) 2s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.992276543	-0.092943963 Hartree
18	BD(2)C3(C2) 3s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.992276543	-0.092943963 Hartree
19	BD(1)C2(H11) 2s(33.55%)p1.98(66.37%)d0.00(0.07%)	1.240730909	-0.119690977 Hartree
20	BD(1)H11(C2) 11s(100.00%)	0.777910726	0.116247195 Hartree
21	BD(1)C3(C4) 3s(29.80%)p2.35(70.12%)d0.00(0.07%)	0.977396343	-0.027632578 Hartree
22	BD(1)C4(C3) 4s(24.22%)p3.13(75.71%)d0.00(0.07%)	1.008119881	-0.046537234 Hartree
23	BD(1)C3(H10) 3s(33.55%)p1.98(66.37%)d0.00(0.07%)	1.240730909	-0.119690977 Hartree
24	BD(1)H10(C3) 10s(100.00%)	0.777910726	0.116247195 Hartree
25	BD(1)C4(C5) 4s(28.49%)p2.51(71.46%)d0.00(0.05%)	1.011220493	-0.055339624 Hartree
26	BD(1)C5(C4) 5s(29.06%)p2.44(70.89%)d0.00(0.05%)	0.993058555	-0.046652486 Hartree
27	BD(1)C4(H9) 4s(23.85%)p3.19(76.06%)d0.00(0.08%)	1.237277732	-0.102729323 Hartree
28	BD(1)H9(C4) 9s(100.00%)	0.760854314	0.117931613 Hartree
29	BD(1)C5(H6) 5s(23.65%)p3.22(76.26%)d0.00(0.09%)	1.227802949	-0.101493878 Hartree
30	BD(1)H6(C5) 6s(100.00%)	0.767064520	0.104382423 Hartree
31	BD(1)C5(H7) 5s(23.61%)p3.23(76.30%)d0.00(0.09%)	1.228480135	-0.101899535 Hartree
32	BD(1)H7(C5) 7s(100.00%)	0.765623268	0.104713621 Hartree
33	BD(1)C5(H8) 5s(23.66%)p3.22(76.25%)d0.00(0.09%)	1.229516711	-0.102166872 Hartree
34	BD(1)H8(C5) 8s(100.00%)	0.769348588	0.106170365 Hartree
35	BD(1)C13(H14) 13s(23.65%)p3.22(76.26%)d0.00(0.09%)	1.227802949	-0.101493878 Hartree
36	BD(1)H14(C13) 14s(100.00%)	0.767064520	0.104382423 Hartree
37	BD(1)C13(H15) 13s(23.61%)p3.23(76.30%)d0.00(0.09%)	1.228480135	-0.101899535 Hartree
38	BD(1)H15(C13) 15s(100.00%)	0.765623268	0.104713621 Hartree
39	BD(1)C13(H16) 13s(23.66%)p3.22(76.25%)d0.00(0.09%)	1.229516711	-0.102166872 Hartree
40	BD(1)H16(C13) 16s(100.00%)	0.769348588	0.106170365 Hartree
41	RY(1)C1 s(0.34%)p99.99(88.63%)d32.47(11.03%)	0.003285298	1.004593807 Hartree
42	RY(2)C1 s(7.98%)p10.67(85.07%)d0.87(6.96%)	0.002518307	0.977495975 Hartree
43	RY(3)C1 s(0.03%)p99.99(83.76%)d99.99(16.22%)	0.001503533	0.929485877 Hartree
44	RY(4)C1 s(32.50%)p0.25(8.16%)d1.83(59.34%)	0.000996904	1.737849818 Hartree
45	RY(5)C1 s(6.87%)p1.44(9.87%)d12.12(83.26%)	0.000368130	1.951927154 Hartree
46	RY(6)C1 s(40.20%)p0.05(1.94%)d1.44(57.85%)	0.000285346	2.199715535 Hartree
47	RY(7)C1 s(8.29%)p1.30(10.82%)d9.76(80.90%)	0.000164180	2.055125832 Hartree
48	RY(8)C1 s(11.03%)p0.47(5.19%)d7.59(83.78%)	0.000062479	2.303515804 Hartree
49	RY(9)C1 s(63.65%)p0.04(2.27%)d0.54(34.08%)	0.000014453	3.099628300 Hartree
50	RY(10)C1 s(29.18%)p0.15(4.49%)d2.27(66.33%)	0.000000634	2.687621515 Hartree
51	RY(1)C2 s(9.52%)p5.97(56.83%)d3.53(33.65%)	0.002737788	1.554422142 Hartree
52	RY(2)C2 s(1.42%)p64.44(91.36%)d5.10(7.22%)	0.002079840	0.738611752 Hartree
53	RY(3)C2 s(3.44%)p27.42(94.27%)d0.67(2.29%)	0.001160306	0.677344088 Hartree
54	RY(4)C2 s(68.33%)p0.38(25.87%)d0.08(5.80%)	0.000511342	1.102139687 Hartree
55	RY(5)C2 s(21.96%)p0.53(11.63%)d3.02(66.41%)	0.000137883	2.050574253 Hartree
56	RY(6)C2 s(0.20%)p10.49(2.11%)d99.99(97.69%)	0.000054134	1.910836520 Hartree
57	RY(7)C2 s(3.04%)p2.25(6.85%)d29.65(90.11%)	0.000006444	2.249990540 Hartree
58	RY(8)C2 s(4.24%)p0.16(0.68%)d22.43(95.08%)	0.000005314	2.210576956 Hartree
59	RY(9)C2 s(4.31%)p1.62(6.99%)d20.58(88.70%)	0.000002056	1.996737591 Hartree
60	RY(10)C2 s(83.71%)p0.04(3.57%)d0.15(12.71%)	0.000000447	3.854794420 Hartree
61	RY(1)C3 s(9.52%)p5.97(56.83%)d3.53(33.65%)	0.002737788	1.554422142 Hartree
62	RY(2)C3 s(1.42%)p64.44(91.36%)d5.10(7.22%)	0.002079840	0.738611752 Hartree
63	RY(3)C3 s(3.44%)p27.42(94.27%)d0.67(2.29%)	0.001160306	0.677344088 Hartree
64	RY(4)C3 s(68.33%)p0.38(25.87%)d0.08(5.80%)	0.000511342	1.102139687 Hartree
65	RY(5)C3 s(21.96%)p0.53(11.63%)d3.02(66.41%)	0.000137883	2.050574253 Hartree
66	RY(6)C3 s(0.20%)p10.49(2.11%)d99.99(97.69%)	0.000054134	1.910836520 Hartree
67	RY(7)C3 s(3.04%)p2.25(6.85%)d29.65(90.11%)	0.000006444	2.249990545 Hartree
68	RY(8)C3 s(4.24%)p0.16(0.68%)d22.43(95.08%)	0.000005314	2.210576957 Hartree
69	RY(9)C3 s(4.31%)p1.62(6.99%)d20.58(88.70%)	0.000002056	1.996737587 Hartree
70	RY(10)C3 s(83.71%)p0.04(3.57%)d0.15(12.71%)	0.000000447	3.854794418 Hartree
71	RY(1)C4 s(0.34%)p99.99(88.63%)d32.47(11.03%)	0.003285298	1.004593807 Hartree
72	RY(2)C4 s(7.98%)p10.67(85.07%)d0.87(6.96%)	0.002518307	0.977495975 Hartree
73	RY(3)C4 s(0.03%)p99.99(83.76%)d99.99(16.22%)	0.001503533	0.929485877 Hartree
74	RY(4)C4 s(32.50%)p0.25(8.16%)d1.83(59.34%)	0.000996904	1.737849818 Hartree
75	RY(5)C4 s(6.87%)p1.44(9.87%)d12.12(83.26%)	0.000368130	1.951927154 Hartree
76	RY(6)C4 s(40.20%)p0.05(1.94%)d1.44(57.85%)	0.000285346	2.199715535 Hartree
77	RY(7)C4 s(8.29%)p1.30(10.82%)d9.76(80.90%)	0.000164180	2.055125832 Hartree
78	RY(8)C4 s(11.03%)p0.47(5.19%)d7.59(83.78%)	0.000062479	2.303515804 Hartree
79	RY(9)C4 s(63.65%)p0.04(2.27%)d0.54(34.08%)	0.000014453	3.099628302 Hartree
80	RY(10)C4 s(29.18%)p0.15(4.49%)d2.27(66.33%)	0.000000634	2.687621514 Hartree
81	RY(1)C5 s(3.29%)p27.02(89.01%)d2.34(7.69%)	0.002359254	0.842424890 Hartree
82	RY(2)C5 s(0.11%)p99.99(85.34%)d99.99(14.55%)	0.001636157	0.931216366 Hartree
83	RY(3)C5 s(52.22%)p0.52(27.26%)d0.39(20.52%)	0.000234551	1.337865454 Hartree
84	RY(4)C5 s(23.26%)p1.80(41.75%)d1.50(34.99%)	0.000099854	1.598683115 Hartree
85	RY(5)C5 s(12.90%)p0.74(9.56%)d6.01(77.53%)	0.000012483	2.087432104 Hartree
86	RY(6)C5 s(8.30%)p3.58(29.71%)d7.47(62.00%)	0.000009829	1.681968814 Hartree
87	RY(7)C5 s(1.38%)p3.19(4.40%)d68.27(94.22%)	0.000002697	1.838727623 Hartree
88	RY(8)C5 s(8.85%)p0.31(2.75%)d9.98(88.39%)	0.000001511	2.007289904 Hartree
89	RY(9)C5 s(27.51%)p0.36(10.02%)d2.27(62.46%)	0.000000701	2.351118419 Hartree
90	RY(10)C5 s(62.19%)p0.01(0.49%)d0.60(37.32%)	0.000000102	3.070836613 Hartree
91	RY(1)H6 s(100.00%)	0.000979088	0.667039734 Hartree
92	RY(1)H7 s(100.00%)	0.000946053	0.665423499 Hartree
93	RY(1)H8 s(100.00%)	0.001263161	0.679120091 Hartree
94	RY(1)H9 s(100.00%)	0.001763212	0.665805943 Hartree
95	RY(1)H10 s(100.00%)	0.000935742	0.556369208 Hartree
96	RY(1)H11 s(100.00%)	0.000935742	0.556369208 Hartree
97	RY(1)H12 s(100.00%)	0.001763212	0.665805943 Hartree
98	RY(1)C13 s(3.29%)p27.02(89.01%)d2.34(7.69%)	0.002359254	0.842424890 Hartree
99	RY(2)C13 s(0.11%)p99.99(85.34%)d99.99(14.55%)	0.001636157	0.931216366 Hartree
100	RY(3)C13 s(52.22%)p0.52(27.26%)d0.39(20.52%)	0.000234551	1.337865454 Hartree
101	RY(4)C13 s(23.26%)p1.80(41.75%)d1.50(34.99%)	0.000099854	1.598683115 Hartree
102	RY(5)C13 s(12.90%)p0.74(9.56%)d6.01(77.53%)	0.000012483	2.087432105 Hartree
103	RY(6)C13 s(8.30%)p3.58(29.71%)d7.47(62.00%)	0.000009829	1.681968814 Hartree
104	RY(7)C13 s(1.38%)p3.19(4.40%)d68.27(94.22%)	0.000002697	1.838727623 Hartree
105	RY(8)C13 s(8.85%)p0.31(2.75%)d9.98(88.39%)	0.000001511	2.007289905 Hartree
106	RY(9)C13 s(27.51%)p0.36(10.02%)d2.27(62.46%)	0.000000701	2.351118423 Hartree
107	RY(10)C13 s(62.19%)p0.01(0.49%)d0.60(37.32%)	0.000000102	3.070836607 Hartree
108	RY(1)H14 s(100.00%)	0.000979088	0.667039734 Hartree
109	RY(1)H15 s(100.00%)	0.000946053	0.665423499 Hartree
110	RY(1)H16 s(100.00%)	0.001263161	0.679120091 Hartree

Natural Bond Orbitals

Display Range		- / 110
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999993717	-10.186277893 Hartree
2	CR(1)C2	2	1.999996084	-10.178150597 Hartree
3	CR(1)C3	3	1.999996084	-10.178150597 Hartree
4	CR(1)C4	4	1.999993717	-10.186277893 Hartree
5	CR(1)C5	5	1.999994543	-10.171631201 Hartree
6	CR(1)C13	6	1.999994543	-10.171631201 Hartree
7	BD(1)C1-C2	7, 8	1.973039268	-0.484896298 Hartree
8	BD(1)C1-C4	9, 10	1.961804176	-0.455183174 Hartree
9	BD(1)C1-H12	11, 12	1.974517533	-0.453739581 Hartree
10	BD(1)C1-C13	13, 14	1.985901779	-0.509073877 Hartree
11	BD(1)C2-C3	15, 16	1.986978930	-0.578630783 Hartree
12	BD(2)C2-C3	17, 18	1.946430892	-0.250139837 Hartree
13	BD(1)C2-H11	19, 20	1.994337185	-0.492055848 Hartree
14	BD(1)C3-C4	21, 22	1.973039268	-0.484896298 Hartree
15	BD(1)C3-H10	23, 24	1.994337185	-0.492055848 Hartree
16	BD(1)C4-C5	25, 26	1.985901779	-0.509073877 Hartree
17	BD(1)C4-H9	27, 28	1.974517533	-0.453739581 Hartree
18	BD(1)C5-H6	29, 30	1.988228900	-0.455650621 Hartree
19	BD(1)C5-H7	31, 32	1.988055999	-0.455687245 Hartree
20	BD(1)C5-H8	33, 34	1.990913273	-0.454883280 Hartree
21	BD(1)C13-H14	35, 36	1.988228900	-0.455650621 Hartree
22	BD(1)C13-H15	37, 38	1.988055999	-0.455687245 Hartree
23	BD(1)C13-H16	39, 40	1.990913273	-0.454883280 Hartree
24	BD*(1)C1-C2		0.012476957	0.410726486 Hartree
25	BD*(1)C1-C4		0.021128186	0.347155930 Hartree
26	BD*(1)C1-H12		0.023614513	0.468941871 Hartree
27	BD*(1)C1-C13		0.018377270	0.407081768 Hartree
28	BD*(1)C2-C3		0.004478257	0.664388516 Hartree
29	BD*(2)C2-C3		0.038122193	0.064251912 Hartree
30	BD*(1)C2-H11		0.024304450	0.488612065 Hartree
31	BD*(1)C3-C4		0.012476957	0.410726486 Hartree
32	BD*(1)C3-H10		0.024304450	0.488612065 Hartree
33	BD*(1)C4-C5		0.018377270	0.407081768 Hartree
34	BD*(1)C4-H9		0.023614513	0.468941871 Hartree
35	BD*(1)C5-H6		0.006638569	0.458539165 Hartree
36	BD*(1)C5-H7		0.006047404	0.458501331 Hartree
37	BD*(1)C5-H8		0.007952025	0.458886773 Hartree
38	BD*(1)C13-H14		0.006638569	0.458539165 Hartree
39	BD*(1)C13-H15		0.006047404	0.458501331 Hartree
40	BD*(1)C13-H16		0.007952025	0.458886773 Hartree
41	RY(1)C1	41	0.003285298	1.004593807 Hartree
42	RY(2)C1	42	0.002518307	0.977495975 Hartree
43	RY(3)C1	43	0.001503533	0.929485877 Hartree
44	RY(4)C1	44	0.000996904	1.737849818 Hartree
45	RY(5)C1	45	0.000368130	1.951927154 Hartree
46	RY(6)C1	46	0.000285346	2.199715535 Hartree
47	RY(7)C1	47	0.000164180	2.055125832 Hartree
48	RY(8)C1	48	0.000062479	2.303515804 Hartree
49	RY(9)C1	49	0.000014453	3.099628300 Hartree
50	RY(10)C1	50	0.000000634	2.687621515 Hartree
51	RY(1)C2	51	0.002737788	1.554422142 Hartree
52	RY(2)C2	52	0.002079840	0.738611752 Hartree
53	RY(3)C2	53	0.001160306	0.677344088 Hartree
54	RY(4)C2	54	0.000511342	1.102139687 Hartree
55	RY(5)C2	55	0.000137883	2.050574253 Hartree
56	RY(6)C2	56	0.000054134	1.910836520 Hartree
57	RY(7)C2	57	0.000006444	2.249990540 Hartree
58	RY(8)C2	58	0.000005314	2.210576956 Hartree
59	RY(9)C2	59	0.000002056	1.996737591 Hartree
60	RY(10)C2	60	0.000000447	3.854794420 Hartree
61	RY(1)C3	61	0.002737788	1.554422142 Hartree
62	RY(2)C3	62	0.002079840	0.738611752 Hartree
63	RY(3)C3	63	0.001160306	0.677344088 Hartree
64	RY(4)C3	64	0.000511342	1.102139687 Hartree
65	RY(5)C3	65	0.000137883	2.050574253 Hartree
66	RY(6)C3	66	0.000054134	1.910836520 Hartree
67	RY(7)C3	67	0.000006444	2.249990545 Hartree
68	RY(8)C3	68	0.000005314	2.210576957 Hartree
69	RY(9)C3	69	0.000002056	1.996737587 Hartree
70	RY(10)C3	70	0.000000447	3.854794418 Hartree
71	RY(1)C4	71	0.003285298	1.004593807 Hartree
72	RY(2)C4	72	0.002518307	0.977495975 Hartree
73	RY(3)C4	73	0.001503533	0.929485877 Hartree
74	RY(4)C4	74	0.000996904	1.737849818 Hartree
75	RY(5)C4	75	0.000368130	1.951927154 Hartree
76	RY(6)C4	76	0.000285346	2.199715535 Hartree
77	RY(7)C4	77	0.000164180	2.055125832 Hartree
78	RY(8)C4	78	0.000062479	2.303515804 Hartree
79	RY(9)C4	79	0.000014453	3.099628302 Hartree
80	RY(10)C4	80	0.000000634	2.687621514 Hartree
81	RY(1)C5	81	0.002359254	0.842424890 Hartree
82	RY(2)C5	82	0.001636157	0.931216366 Hartree
83	RY(3)C5	83	0.000234551	1.337865454 Hartree
84	RY(4)C5	84	0.000099854	1.598683115 Hartree
85	RY(5)C5	85	0.000012483	2.087432104 Hartree
86	RY(6)C5	86	0.000009829	1.681968814 Hartree
87	RY(7)C5	87	0.000002697	1.838727623 Hartree
88	RY(8)C5	88	0.000001511	2.007289904 Hartree
89	RY(9)C5	89	0.000000701	2.351118419 Hartree
90	RY(10)C5	90	0.000000102	3.070836613 Hartree
91	RY(1)H6	91	0.000979088	0.667039734 Hartree
92	RY(1)H7	92	0.000946053	0.665423499 Hartree
93	RY(1)H8	93	0.001263161	0.679120091 Hartree
94	RY(1)H9	94	0.001763212	0.665805943 Hartree
95	RY(1)H10	95	0.000935742	0.556369208 Hartree
96	RY(1)H11	96	0.000935742	0.556369208 Hartree
97	RY(1)H12	97	0.001763212	0.665805943 Hartree
98	RY(1)C13	98	0.002359254	0.842424890 Hartree
99	RY(2)C13	99	0.001636157	0.931216366 Hartree
100	RY(3)C13	100	0.000234551	1.337865454 Hartree
101	RY(4)C13	101	0.000099854	1.598683115 Hartree
102	RY(5)C13	102	0.000012483	2.087432105 Hartree
103	RY(6)C13	103	0.000009829	1.681968814 Hartree
104	RY(7)C13	104	0.000002697	1.838727623 Hartree
105	RY(8)C13	105	0.000001511	2.007289905 Hartree
106	RY(9)C13	106	0.000000701	2.351118423 Hartree
107	RY(10)C13	107	0.000000102	3.070836607 Hartree
108	RY(1)H14	108	0.000979088	0.667039734 Hartree
109	RY(1)H15	109	0.000946053	0.665423499 Hartree
110	RY(1)H16	110	0.001263161	0.679120091 Hartree

Quote