WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H8N(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-287.965383471 Hartree
Dipole Moment	2.9106 Debye
Server	short (2750741)
CPU time	37.4 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 121
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.63010 Hartree
2	-	2	-10.45865 Hartree
3	-	2	-10.45828 Hartree
4	-	2	-10.42082 Hartree
5	-	2	-10.40225 Hartree
6	-	2	-10.40221 Hartree
7	-	2	-10.34571 Hartree
8	-	2	-1.16112 Hartree
9	-	2	-1.01088 Hartree
10	-	2	-0.96299 Hartree
11	-	2	-0.89289 Hartree
12	-	2	-0.83299 Hartree
13	-	2	-0.80364 Hartree
14	-	2	-0.75935 Hartree
15	-	2	-0.69005 Hartree
16	-	2	-0.67069 Hartree
17	-	2	-0.63721 Hartree
18	-	2	-0.63577 Hartree
19	-	2	-0.60761 Hartree
20	-	2	-0.57597 Hartree
21	-	2	-0.57577 Hartree
22	-	2	-0.54141 Hartree
23	-	2	-0.53904 Hartree
24	-	2	-0.47442 Hartree
25	-	2	-0.46034 Hartree
26	-	0	-0.25288 Hartree
27	-	0	-0.21609 Hartree
28	-	0	-0.12796 Hartree
29	-	0	-0.08061 Hartree
30	-	0	-0.06599 Hartree
31	-	0	-0.04474 Hartree
32	-	0	-0.03753 Hartree
33	-	0	-0.01110 Hartree
34	-	0	-0.00721 Hartree
35	-	0	0.01895 Hartree
36	-	0	0.02782 Hartree
37	-	0	0.04023 Hartree
38	-	0	0.06680 Hartree
39	-	0	0.08987 Hartree
40	-	0	0.10431 Hartree
41	-	0	0.12780 Hartree
42	-	0	0.24417 Hartree
43	-	0	0.26766 Hartree
44	-	0	0.29203 Hartree
45	-	0	0.32602 Hartree
46	-	0	0.32684 Hartree
47	-	0	0.34877 Hartree
48	-	0	0.37603 Hartree
49	-	0	0.38961 Hartree
50	-	0	0.39376 Hartree
51	-	0	0.40036 Hartree
52	-	0	0.40991 Hartree
53	-	0	0.44071 Hartree
54	-	0	0.46102 Hartree
55	-	0	0.50106 Hartree
56	-	0	0.52480 Hartree
57	-	0	0.53915 Hartree
58	-	0	0.56500 Hartree
59	-	0	0.60647 Hartree
60	-	0	0.60923 Hartree
61	-	0	0.63680 Hartree
62	-	0	0.64020 Hartree
63	-	0	0.67913 Hartree
64	-	0	0.71645 Hartree
65	-	0	0.72384 Hartree
66	-	0	0.73618 Hartree
67	-	0	0.76089 Hartree
68	-	0	0.78169 Hartree
69	-	0	0.81734 Hartree
70	-	0	0.83434 Hartree
71	-	0	0.90318 Hartree
72	-	0	0.92140 Hartree
73	-	0	0.96357 Hartree
74	-	0	0.98138 Hartree
75	-	0	1.03198 Hartree
76	-	0	1.03541 Hartree
77	-	0	1.17418 Hartree
78	-	0	1.20696 Hartree
79	-	0	1.22507 Hartree
80	-	0	1.23326 Hartree
81	-	0	1.24830 Hartree
82	-	0	1.25563 Hartree
83	-	0	1.27119 Hartree
84	-	0	1.29041 Hartree
85	-	0	1.49634 Hartree
86	-	0	1.57041 Hartree
87	-	0	1.60937 Hartree
88	-	0	1.65507 Hartree
89	-	0	1.70296 Hartree
90	-	0	1.71847 Hartree
91	-	0	1.73178 Hartree
92	-	0	1.74649 Hartree
93	-	0	1.78174 Hartree
94	-	0	1.83376 Hartree
95	-	0	1.89340 Hartree
96	-	0	1.90193 Hartree
97	-	0	1.93438 Hartree
98	-	0	1.94061 Hartree
99	-	0	2.01150 Hartree
100	-	0	2.05727 Hartree
101	-	0	2.08177 Hartree
102	-	0	2.12305 Hartree
103	-	0	2.14802 Hartree
104	-	0	2.18578 Hartree
105	-	0	2.34319 Hartree
106	-	0	2.35109 Hartree
107	-	0	2.38254 Hartree
108	-	0	2.43120 Hartree
109	-	0	2.46096 Hartree
110	-	0	2.46954 Hartree
111	-	0	2.52608 Hartree
112	-	0	2.57270 Hartree
113	-	0	2.78088 Hartree
114	-	0	3.07146 Hartree
115	-	0	3.73458 Hartree
116	-	0	3.87731 Hartree
117	-	0	3.88399 Hartree
118	-	0	3.99663 Hartree
119	-	0	4.09490 Hartree
120	-	0	4.13060 Hartree
121	-	0	4.39888 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.70313
2	C	0.08871
3	C	-0.24336
4	C	0.08070
5	N	-0.52130
6	C	0.08459
7	C	-0.24585
8	H	0.28906
9	H	0.28332
10	H	0.49525
11	H	0.28330
12	H	0.28933
13	H	0.26202
14	H	0.27868
15	H	0.27868

Natural Atomic Orbitals

Display Range		- / 121
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999383953	-10.215935478 Hartree
2	C1 Val(2S)	1.115224734	-0.424649726 Hartree
3	C1 Ryd(3S)	0.000233476	1.134466448 Hartree
4	C1 Ryd(4S)	0.000006131	4.059766648 Hartree
5	C1 Val(2p)	1.282667681	-0.250133086 Hartree
6	C1 Ryd(3p)	0.002781744	0.512899574 Hartree
7	C1 Val(2p)	1.029570560	-0.232154625 Hartree
8	C1 Ryd(3p)	0.001581172	0.384765119 Hartree
9	C1 Val(2p)	1.268161419	-0.248453385 Hartree
10	C1 Ryd(3p)	0.000406423	0.470312269 Hartree
11	C1 Ryd(3d)	0.000373327	1.911767222 Hartree
12	C1 Ryd(3d)	0.000790196	1.886384814 Hartree
13	C1 Ryd(3d)	0.000320112	1.740485536 Hartree
14	C1 Ryd(3d)	0.000876499	2.044496198 Hartree
15	C1 Ryd(3d)	0.000752550	1.971183958 Hartree
16	C2 Cor(1S)	1.999090515	-10.278782063 Hartree
17	C2 Val(2S)	0.927509983	-0.376909409 Hartree
18	C2 Ryd(3S)	0.000569759	0.820695089 Hartree
19	C2 Ryd(4S)	0.000039218	4.029781131 Hartree
20	C2 Val(2p)	1.066072697	-0.243718720 Hartree
21	C2 Ryd(3p)	0.003606870	0.703664551 Hartree
22	C2 Val(2p)	1.082904689	-0.251055540 Hartree
23	C2 Ryd(3p)	0.005637777	0.959498939 Hartree
24	C2 Val(2p)	0.821925349	-0.291707551 Hartree
25	C2 Ryd(3p)	0.000680013	0.496280019 Hartree
26	C2 Ryd(3d)	0.000966434	2.221657501 Hartree
27	C2 Ryd(3d)	0.000481803	1.713690731 Hartree
28	C2 Ryd(3d)	0.000803204	1.682546856 Hartree
29	C2 Ryd(3d)	0.000660719	2.182471319 Hartree
30	C2 Ryd(3d)	0.000344549	2.071329444 Hartree
31	C3 Cor(1S)	1.999047502	-10.261933482 Hartree
32	C3 Val(2S)	0.992929773	-0.397659849 Hartree
33	C3 Ryd(3S)	0.000651918	0.887694759 Hartree
34	C3 Ryd(4S)	0.000033733	3.938858693 Hartree
35	C3 Val(2p)	1.186290665	-0.257712064 Hartree
36	C3 Ryd(3p)	0.004415277	0.802348482 Hartree
37	C3 Val(2p)	1.081728943	-0.253874521 Hartree
38	C3 Ryd(3p)	0.003911153	0.661658898 Hartree
39	C3 Val(2p)	0.971488392	-0.304103964 Hartree
40	C3 Ryd(3p)	0.000185150	0.443157416 Hartree
41	C3 Ryd(3d)	0.000699726	2.140722908 Hartree
42	C3 Ryd(3d)	0.000371239	1.635483576 Hartree
43	C3 Ryd(3d)	0.000371388	1.684879765 Hartree
44	C3 Ryd(3d)	0.000771397	2.184652640 Hartree
45	C3 Ryd(3d)	0.000461521	2.066148393 Hartree
46	C4 Cor(1S)	1.999201245	-10.335925584 Hartree
47	C4 Val(2S)	0.979702196	-0.429671810 Hartree
48	C4 Ryd(3S)	0.001407458	0.727475015 Hartree
49	C4 Ryd(4S)	0.000057606	3.882303400 Hartree
50	C4 Val(2p)	0.990243765	-0.251712782 Hartree
51	C4 Ryd(3p)	0.005416863	0.765005252 Hartree
52	C4 Val(2p)	1.040313208	-0.257820462 Hartree
53	C4 Ryd(3p)	0.006031322	0.490077161 Hartree
54	C4 Val(2p)	0.891938763	-0.326631409 Hartree
55	C4 Ryd(3p)	0.000895087	0.400634630 Hartree
56	C4 Ryd(3d)	0.001395300	2.077518643 Hartree
57	C4 Ryd(3d)	0.000648558	1.598660143 Hartree
58	C4 Ryd(3d)	0.000707152	1.658640739 Hartree
59	C4 Ryd(3d)	0.000813849	2.108181499 Hartree
60	C4 Ryd(3d)	0.000522822	2.013106115 Hartree
61	N5 Cor(1S)	1.999425090	-14.476834750 Hartree
62	N5 Val(2S)	1.300754854	-0.793589322 Hartree
63	N5 Ryd(3S)	0.000153717	1.232533110 Hartree
64	N5 Ryd(4S)	0.000013716	3.551245957 Hartree
65	N5 Val(2p)	1.293565248	-0.462540397 Hartree
66	N5 Ryd(3p)	0.001578635	0.803965749 Hartree
67	N5 Val(2p)	1.432754902	-0.483121745 Hartree
68	N5 Ryd(3p)	0.003654582	1.156926135 Hartree
69	N5 Val(2p)	1.485856995	-0.469877309 Hartree
70	N5 Ryd(3p)	0.000486080	0.561583914 Hartree
71	N5 Ryd(3d)	0.000545620	2.204044065 Hartree
72	N5 Ryd(3d)	0.000710518	1.667547222 Hartree
73	N5 Ryd(3d)	0.000256233	1.526078585 Hartree
74	N5 Ryd(3d)	0.000870617	2.112022110 Hartree
75	N5 Ryd(3d)	0.000672289	1.990435104 Hartree
76	C6 Cor(1S)	1.999196642	-10.336123843 Hartree
77	C6 Val(2S)	0.979837817	-0.429995075 Hartree
78	C6 Ryd(3S)	0.001401971	0.724179496 Hartree
79	C6 Ryd(4S)	0.000058919	3.882390061 Hartree
80	C6 Val(2p)	0.990265213	-0.251826441 Hartree
81	C6 Ryd(3p)	0.005418651	0.766177810 Hartree
82	C6 Val(2p)	1.040626368	-0.257967010 Hartree
83	C6 Ryd(3p)	0.006026204	0.489006595 Hartree
84	C6 Val(2p)	0.887629232	-0.326674328 Hartree
85	C6 Ryd(3p)	0.000868668	0.400677831 Hartree
86	C6 Ryd(3d)	0.001394429	2.077194093 Hartree
87	C6 Ryd(3d)	0.000650421	1.598380329 Hartree
88	C6 Ryd(3d)	0.000699200	1.657653933 Hartree
89	C6 Ryd(3d)	0.000816821	2.107496643 Hartree
90	C6 Ryd(3d)	0.000523506	2.011312187 Hartree
91	C7 Cor(1S)	1.999049295	-10.261798774 Hartree
92	C7 Val(2S)	0.993813445	-0.397970636 Hartree
93	C7 Ryd(3S)	0.000606185	0.908387770 Hartree
94	C7 Ryd(4S)	0.000031022	3.918868958 Hartree
95	C7 Val(2p)	1.184878086	-0.256953154 Hartree
96	C7 Ryd(3p)	0.004456531	0.802167655 Hartree
97	C7 Val(2p)	1.081567692	-0.254410985 Hartree
98	C7 Ryd(3p)	0.003901943	0.658997650 Hartree
99	C7 Val(2p)	0.974613269	-0.303943855 Hartree
100	C7 Ryd(3p)	0.000260837	0.438606054 Hartree
101	C7 Ryd(3d)	0.000701214	2.144117023 Hartree
102	C7 Ryd(3d)	0.000375709	1.633785337 Hartree
103	C7 Ryd(3d)	0.000359473	1.685314737 Hartree
104	C7 Ryd(3d)	0.000781136	2.178497757 Hartree
105	C7 Ryd(3d)	0.000457400	2.066727748 Hartree
106	H8 Val(1S)	0.710343378	-0.066721016 Hartree
107	H8 Ryd(2S)	0.000600237	0.412063535 Hartree
108	H9 Val(1S)	0.716189267	-0.088480982 Hartree
109	H9 Ryd(2S)	0.000487039	0.376979531 Hartree
110	H10 Val(1S)	0.503691125	-0.091320644 Hartree
111	H10 Ryd(2S)	0.001059596	0.392282091 Hartree
112	H11 Val(1S)	0.716210174	-0.088184402 Hartree
113	H11 Ryd(2S)	0.000487474	0.377264498 Hartree
114	H12 Val(1S)	0.710051107	-0.066930520 Hartree
115	H12 Ryd(2S)	0.000620642	0.401667831 Hartree
116	H13 Val(1S)	0.737384688	-0.050147784 Hartree
117	H13 Ryd(2S)	0.000596718	0.518896035 Hartree
118	H14 Val(1S)	0.720777538	-0.048241386 Hartree
119	H14 Ryd(2S)	0.000540279	0.502568390 Hartree
120	H15 Val(1S)	0.720777538	-0.048241386 Hartree
121	H15 Ryd(2S)	0.000540279	0.502568390 Hartree

Natural Hybrid Orbitals

Display Range		- / 121
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(25.13%)p2.98(74.81%)d0.00(0.06%)	0.935318671	-0.255089641 Hartree
2	BD(1)C2(C1) 2s(32.31%)p2.09(67.66%)d0.00(0.03%)	1.060436022	-0.313179774 Hartree
3	BD(1)C1(H13) 1s(25.15%)p2.97(74.79%)d0.00(0.06%)	1.255466682	-0.292334214 Hartree
4	BD(1)H13(C1) 13s(100.00%)	0.737384680	-0.050085634 Hartree
5	BD(1)C1(H14) 1s(24.84%)p3.02(75.10%)d0.00(0.06%)	1.254692503	-0.294933649 Hartree
6	BD(1)H14(C1) 14s(100.00%)	0.720777491	-0.048091677 Hartree
7	BD(1)C1(H15) 1s(24.84%)p3.02(75.10%)d0.00(0.06%)	1.254692503	-0.294933649 Hartree
8	BD(1)H15(C1) 15s(100.00%)	0.720777491	-0.048091677 Hartree
9	BD(1)C2(C3) 2s(33.77%)p1.96(66.18%)d0.00(0.05%)	1.009105282	-0.276953177 Hartree
10	BD(1)C3(C2) 3s(34.65%)p1.88(65.30%)d0.00(0.04%)	0.992546915	-0.261599693 Hartree
11	BD(1)C2(C7) 2s(33.89%)p1.95(66.07%)d0.00(0.05%)	1.009159897	-0.275209131 Hartree
12	BD(1)C7(C2) 7s(34.68%)p1.88(65.28%)d0.00(0.04%)	0.991845436	-0.260798891 Hartree
13	BD(2)C2(C7) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.822107855	-0.290737305 Hartree
14	BD(2)C7(C2) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.975046796	-0.303463826 Hartree
15	BD(1)C3(C4) 3s(33.14%)p2.02(66.81%)d0.00(0.05%)	0.994736098	-0.283752295 Hartree
16	BD(1)C4(C3) 4s(37.97%)p1.63(61.98%)d0.00(0.04%)	1.000390422	-0.284994280 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.971921603	-0.303680074 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.892378662	-0.327360833 Hartree
19	BD(1)C3(H12) 3s(32.17%)p2.11(67.78%)d0.00(0.05%)	1.277711144	-0.347601727 Hartree
20	BD(1)H12(C3) 12s(100.00%)	0.710049160	-0.066042225 Hartree
21	BD(1)C4(N5) 4s(27.86%)p2.58(72.01%)d0.00(0.14%)	0.740972508	-0.255167833 Hartree
22	BD(1)N5(C4) 5s(35.74%)p1.80(64.22%)d0.00(0.03%)	1.266561330	-0.562108724 Hartree
23	BD(1)C4(H11) 4s(34.21%)p1.92(65.73%)d0.00(0.06%)	1.275699373	-0.372593293 Hartree
24	BD(1)H11(C4) 11s(100.00%)	0.716208956	-0.087481613 Hartree
25	BD(1)N5(C6) 5s(35.72%)p1.80(64.24%)d0.00(0.03%)	1.266445812	-0.562069665 Hartree
26	BD(1)C6(N5) 6s(27.85%)p2.59(72.01%)d0.00(0.14%)	0.741043745	-0.255200708 Hartree
27	BD(2)N5(C6) 5s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.485981633	-0.468964123 Hartree
28	BD(2)C6(N5) 6s(0.00%)p1.00(99.86%)d0.00(0.14%)	0.887105650	-0.323226771 Hartree
29	BD(1)N5(H10) 5s(28.46%)p2.51(71.50%)d0.00(0.04%)	1.496957239	-0.608521788 Hartree
30	BD(1)H10(N5) 10s(100.00%)	0.503677403	-0.088182536 Hartree
31	BD(1)C6(C7) 6s(38.01%)p1.63(61.95%)d0.00(0.04%)	1.000794915	-0.285269202 Hartree
32	BD(1)C7(C6) 7s(33.04%)p2.03(66.91%)d0.00(0.05%)	0.994756449	-0.284104234 Hartree
33	BD(1)C6(H9) 6s(34.18%)p1.92(65.76%)d0.00(0.06%)	1.275686503	-0.372881931 Hartree
34	BD(1)H9(C6) 9s(100.00%)	0.716188061	-0.087781657 Hartree
35	BD(1)C7(H8) 7s(32.25%)p2.10(67.70%)d0.00(0.05%)	1.277819021	-0.347897324 Hartree
36	BD(1)H8(C7) 8s(100.00%)	0.710341366	-0.065814663 Hartree
37	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999383657	-10.215830042 Hartree
38	CR(1)C2 s(100.00%)	1.999091180	-10.279080785 Hartree
39	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999051349	-10.262387734 Hartree
40	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999202397	-10.336274528 Hartree
41	CR(1)N5 s(100.00%)	1.999425760	-14.477209444 Hartree
42	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999197803	-10.336477931 Hartree
43	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999053066	-10.262265570 Hartree
44	RY*(1)C1 s(0.00%)p1.00(93.89%)d0.07(6.11%)	0.002612002	0.611826285 Hartree
45	RY*(2)C1 s(0.00%)p1.00(65.29%)d0.53(34.71%)	0.000563269	0.978962771 Hartree
46	RY*(3)C1 s(13.37%)p6.45(86.26%)d0.03(0.37%)	0.000348474	0.499011123 Hartree
47	RY*(4)C1 s(2.50%)p0.16(0.39%)d38.78(97.11%)	0.000018253	2.092997524 Hartree
48	RY*(5)C1 s(86.68%)p0.15(13.32%)d0.00(0.00%)	0.000010320	1.025245308 Hartree
49	RY*(6)C1 s(0.00%)p1.00(6.06%)d15.50(93.93%)	0.000001158	1.843214237 Hartree
50	RY*(7)C1 s(0.00%)p1.00(2.60%)d37.51(97.40%)	0.000006704	1.811432562 Hartree
51	RY*(8)C1 s(0.00%)p1.00(32.19%)d2.11(67.81%)	0.000006013	1.302540643 Hartree
52	RY*(9)C1 s(97.45%)p0.00(0.04%)d0.03(2.51%)	0.000005572	4.007514429 Hartree
53	RY*(10)C1 s(0.02%)p7.28(0.16%)d99.99(99.82%)	0.000004197	1.925577799 Hartree
54	RY*(1)C2 s(3.50%)p25.85(90.43%)d1.74(6.07%)	0.005568697	1.070439534 Hartree
55	RY*(2)C2 s(0.05%)p99.99(97.04%)d57.27(2.91%)	0.003285265	0.761032158 Hartree
56	RY*(3)C2 s(0.00%)p1.00(54.59%)d0.83(45.41%)	0.001180388	1.036773865 Hartree
57	RY*(4)C2 s(0.00%)p1.00(2.87%)d33.89(97.13%)	0.000560015	1.678413698 Hartree
58	RY*(5)C2 s(29.17%)p0.11(3.34%)d2.31(67.48%)	0.000406783	1.734984688 Hartree
59	RY*(6)C2 s(65.53%)p0.04(2.42%)d0.49(32.05%)	0.000246369	1.259713826 Hartree
60	RY*(7)C2 s(25.40%)p0.20(5.07%)d2.74(69.53%)	0.000060761	2.589572332 Hartree
61	RY*(8)C2 s(0.00%)p1.00(42.61%)d1.35(57.39%)	0.000042110	1.176359797 Hartree
62	RY*(9)C2 s(53.27%)p0.03(1.79%)d0.84(44.95%)	0.000033268	3.089647120 Hartree
63	RY*(10)C2 s(23.12%)p0.00(0.00%)d3.33(76.88%)	0.000009685	2.477665452 Hartree
64	RY*(1)C3 s(0.03%)p99.99(93.13%)d99.99(6.85%)	0.004507825	1.059980342 Hartree
65	RY*(2)C3 s(0.69%)p99.99(97.34%)d2.86(1.97%)	0.002004220	0.574378300 Hartree
66	RY*(3)C3 s(0.00%)p1.00(8.90%)d10.23(91.10%)	0.000335163	1.605671619 Hartree
67	RY*(4)C3 s(90.00%)p0.02(1.68%)d0.09(8.32%)	0.000261347	0.917068210 Hartree
68	RY*(5)C3 s(0.00%)p1.00(76.63%)d0.31(23.37%)	0.000151887	0.693131024 Hartree
69	RY*(6)C3 s(9.08%)p0.16(1.50%)d9.85(89.43%)	0.000061765	2.096061772 Hartree
70	RY*(7)C3 s(58.79%)p0.01(0.81%)d0.69(40.39%)	0.000032866	3.259368094 Hartree
71	RY*(8)C3 s(8.28%)p0.67(5.54%)d10.41(86.18%)	0.000019238	2.095622504 Hartree
72	RY*(9)C3 s(0.00%)p1.00(14.52%)d5.89(85.48%)	0.000007515	1.464294223 Hartree
73	RY*(10)C3 s(33.17%)p0.00(0.11%)d2.01(66.72%)	0.000008840	2.663767082 Hartree
74	RY*(1)C4 s(0.20%)p99.99(92.07%)d38.77(7.73%)	0.005643963	0.913250258 Hartree
75	RY*(2)C4 s(0.03%)p99.99(97.79%)d66.84(2.18%)	0.002601311	0.499143832 Hartree
76	RY*(3)C4 s(0.00%)p1.00(36.34%)d1.75(63.66%)	0.001506823	1.217865171 Hartree
77	RY*(4)C4 s(84.15%)p0.01(0.43%)d0.18(15.41%)	0.000364725	0.906449830 Hartree
78	RY*(5)C4 s(0.00%)p1.00(51.30%)d0.95(48.70%)	0.000303756	0.993934175 Hartree
79	RY*(6)C4 s(10.82%)p0.13(1.37%)d8.12(87.81%)	0.000159018	1.906958269 Hartree
80	RY*(7)C4 s(86.60%)p0.01(0.76%)d0.15(12.65%)	0.000049564	3.721640321 Hartree
81	RY*(8)C4 s(12.95%)p0.58(7.56%)d6.14(79.49%)	0.000014715	2.019342393 Hartree
82	RY*(9)C4 s(0.00%)p1.00(12.41%)d7.06(87.59%)	0.000000320	1.446865590 Hartree
83	RY*(10)C4 s(5.21%)p0.06(0.29%)d18.13(94.49%)	0.000007638	2.070781476 Hartree
84	RY*(1)N5 s(0.03%)p99.99(86.78%)d99.99(13.19%)	0.003097608	1.394549252 Hartree
85	RY*(2)N5 s(0.00%)p1.00(91.79%)d0.09(8.21%)	0.001258660	0.979851968 Hartree
86	RY*(3)N5 s(0.00%)p1.00(0.77%)d99.99(99.23%)	0.000775799	1.658364451 Hartree
87	RY*(4)N5 s(0.00%)p1.00(83.87%)d0.19(16.13%)	0.000552036	0.678464230 Hartree
88	RY*(5)N5 s(77.51%)p0.01(0.50%)d0.28(21.99%)	0.000132353	1.276661370 Hartree
89	RY*(6)N5 s(0.00%)p1.00(8.24%)d11.13(91.76%)	0.000072687	2.022456622 Hartree
90	RY*(7)N5 s(99.67%)p0.00(0.00%)d0.00(0.33%)	0.000009691	3.501118151 Hartree
91	RY*(8)N5 s(4.49%)p2.83(12.69%)d18.46(82.82%)	0.000017145	1.804392252 Hartree
92	RY*(9)N5 s(18.38%)p0.00(0.04%)d4.44(81.58%)	0.000010986	2.065966023 Hartree
93	RY*(10)N5 s(0.00%)p1.00(15.37%)d5.50(84.63%)	0.000000358	1.417467854 Hartree
94	RY*(1)C6 s(0.22%)p99.99(92.05%)d35.02(7.73%)	0.005666612	0.912921985 Hartree
95	RY*(2)C6 s(0.06%)p99.99(97.79%)d38.71(2.16%)	0.002587194	0.498325237 Hartree
96	RY*(3)C6 s(0.00%)p1.00(36.82%)d1.72(63.18%)	0.002439442	1.206643714 Hartree
97	RY*(4)C6 s(84.07%)p0.00(0.36%)d0.19(15.57%)	0.000356516	0.905499702 Hartree
98	RY*(5)C6 s(0.00%)p1.00(51.11%)d0.96(48.89%)	0.000302416	0.998094692 Hartree
99	RY*(6)C6 s(11.09%)p0.13(1.43%)d7.89(87.48%)	0.000158825	1.902528544 Hartree
100	RY*(7)C6 s(87.64%)p0.01(0.68%)d0.13(11.67%)	0.000049837	3.738115995 Hartree
101	RY*(8)C6 s(12.78%)p0.59(7.55%)d6.23(79.67%)	0.000016078	2.028693056 Hartree
102	RY*(9)C6 s(0.00%)p1.00(12.21%)d7.19(87.79%)	0.000000013	1.448526130 Hartree
103	RY*(10)C6 s(4.10%)p0.10(0.41%)d23.30(95.49%)	0.000008511	2.045589771 Hartree
104	RY*(1)C7 s(0.04%)p99.99(93.09%)d99.99(6.87%)	0.004472305	1.057139025 Hartree
105	RY*(2)C7 s(0.08%)p99.99(98.56%)d18.17(1.37%)	0.001929599	0.560457816 Hartree
106	RY*(3)C7 s(0.00%)p1.00(20.07%)d3.98(79.93%)	0.000355112	1.459247479 Hartree
107	RY*(4)C7 s(81.87%)p0.01(0.78%)d0.21(17.34%)	0.000250165	1.042430579 Hartree
108	RY*(5)C7 s(0.00%)p1.00(74.48%)d0.34(25.52%)	0.000191465	0.746299328 Hartree
109	RY*(6)C7 s(11.58%)p0.11(1.24%)d7.53(87.17%)	0.000063713	1.995984010 Hartree
110	RY*(7)C7 s(60.93%)p0.01(0.54%)d0.63(38.53%)	0.000034774	3.288331835 Hartree
111	RY*(8)C7 s(7.39%)p0.79(5.85%)d11.75(86.76%)	0.000011612	1.969187539 Hartree
112	RY*(9)C7 s(0.00%)p1.00(5.50%)d17.19(94.50%)	0.000015914	1.551679290 Hartree
113	RY*(10)C7 s(38.15%)p0.00(0.04%)d1.62(61.81%)	0.000007809	2.748166226 Hartree
114	RY*(1)H8 s(100.00%)	0.000602249	0.411157182 Hartree
115	RY*(1)H9 s(100.00%)	0.000488246	0.376280206 Hartree
116	RY*(1)H10 s(100.00%)	0.001073317	0.389143983 Hartree
117	RY*(1)H11 s(100.00%)	0.000488692	0.376561709 Hartree
118	RY*(1)H12 s(100.00%)	0.000622590	0.400779536 Hartree
119	RY*(1)H13 s(100.00%)	0.000596726	0.518833885 Hartree
120	RY*(1)H14 s(100.00%)	0.000540326	0.502418681 Hartree
121	RY*(1)H15 s(100.00%)	0.000540326	0.502418681 Hartree

Natural Bond Orbitals

Display Range		- / 121
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	241, 242	1.983674929	-0.778326313 Hartree
2	BD(1)C1-H13	243, 244	1.989943079	-0.656559815 Hartree
3	BD(1)C1-H14	245, 246	1.971121503	-0.656328741 Hartree
4	BD(1)C1-H15	247, 248	1.971121503	-0.656328741 Hartree
5	BD(1)C2-C3	249, 250	1.981592657	-0.881565397 Hartree
6	BD(1)C2-C7	251, 252	1.981868274	-0.881501343 Hartree
7	BD(2)C2-C7	253, 254	1.526015846	-0.431690012 Hartree
8	BD(1)C3-C4	255, 256	1.984654386	-0.891234043 Hartree
9	BD(2)C3-C4	257, 258	1.645203832	-0.450067530 Hartree
10	BD(1)C3-H12	259, 260	1.978802605	-0.710900700 Hartree
11	BD(1)C4-N5	261, 262	1.991265645	-1.000539879 Hartree
12	BD(1)C4-H11	263, 264	1.984894676	-0.742920418 Hartree
13	BD(1)N5-C6	265, 266	1.991235193	-1.000490349 Hartree
14	BD(2)N5-C6	267, 268	1.833156437	-0.537632342 Hartree
15	BD(1)N5-H10	269, 270	1.989661935	-0.862399371 Hartree
16	BD(1)C6-C7	271, 272	1.984708677	-0.891480471 Hartree
17	BD(1)C6-H9	273, 274	1.984870229	-0.743160760 Hartree
18	BD(1)C7-H8	275, 276	1.978994201	-0.710861124 Hartree
19	CR(1)C1	277	1.999383657	-10.215830042 Hartree
20	CR(1)C2	278	1.999091180	-10.279080785 Hartree
21	CR(1)C3	279	1.999051349	-10.262387734 Hartree
22	CR(1)C4	280	1.999202397	-10.336274528 Hartree
23	CR(1)N5	281	1.999425760	-14.477209444 Hartree
24	CR(1)C6	282	1.999197803	-10.336477931 Hartree
25	CR(1)C7	283	1.999053066	-10.262265570 Hartree
26	RY*(1)C1	284	0.002612002	0.611826285 Hartree
27	RY*(2)C1	285	0.000563269	0.978962771 Hartree
28	RY*(3)C1	286	0.000348474	0.499011123 Hartree
29	RY*(4)C1	287	0.000018253	2.092997524 Hartree
30	RY*(5)C1	288	0.000010320	1.025245308 Hartree
31	RY*(6)C1	289	0.000001158	1.843214237 Hartree
32	RY*(7)C1	290	0.000006704	1.811432562 Hartree
33	RY*(8)C1	291	0.000006013	1.302540643 Hartree
34	RY*(9)C1	292	0.000005572	4.007514429 Hartree
35	RY*(10)C1	293	0.000004197	1.925577799 Hartree
36	RY*(1)C2	294	0.005568697	1.070439534 Hartree
37	RY*(2)C2	295	0.003285265	0.761032158 Hartree
38	RY*(3)C2	296	0.001180388	1.036773865 Hartree
39	RY*(4)C2	297	0.000560015	1.678413698 Hartree
40	RY*(5)C2	298	0.000406783	1.734984688 Hartree
41	RY*(6)C2	299	0.000246369	1.259713826 Hartree
42	RY*(7)C2	300	0.000060761	2.589572332 Hartree
43	RY*(8)C2	301	0.000042110	1.176359797 Hartree
44	RY*(9)C2	302	0.000033268	3.089647120 Hartree
45	RY*(10)C2	303	0.000009685	2.477665452 Hartree
46	RY*(1)C3	304	0.004507825	1.059980342 Hartree
47	RY*(2)C3	305	0.002004220	0.574378300 Hartree
48	RY*(3)C3	306	0.000335163	1.605671619 Hartree
49	RY*(4)C3	307	0.000261347	0.917068210 Hartree
50	RY*(5)C3	308	0.000151887	0.693131024 Hartree
51	RY*(6)C3	309	0.000061765	2.096061772 Hartree
52	RY*(7)C3	310	0.000032866	3.259368094 Hartree
53	RY*(8)C3	311	0.000019238	2.095622504 Hartree
54	RY*(9)C3	312	0.000007515	1.464294223 Hartree
55	RY*(10)C3	313	0.000008840	2.663767082 Hartree
56	RY*(1)C4	314	0.005643963	0.913250258 Hartree
57	RY*(2)C4	315	0.002601311	0.499143832 Hartree
58	RY*(3)C4	316	0.001506823	1.217865171 Hartree
59	RY*(4)C4	317	0.000364725	0.906449830 Hartree
60	RY*(5)C4	318	0.000303756	0.993934175 Hartree
61	RY*(6)C4	319	0.000159018	1.906958269 Hartree
62	RY*(7)C4	320	0.000049564	3.721640321 Hartree
63	RY*(8)C4	321	0.000014715	2.019342393 Hartree
64	RY*(9)C4	322	0.000000320	1.446865590 Hartree
65	RY*(10)C4	323	0.000007638	2.070781476 Hartree
66	RY*(1)N5	324	0.003097608	1.394549252 Hartree
67	RY*(2)N5	325	0.001258660	0.979851968 Hartree
68	RY*(3)N5	326	0.000775799	1.658364451 Hartree
69	RY*(4)N5	327	0.000552036	0.678464230 Hartree
70	RY*(5)N5	328	0.000132353	1.276661370 Hartree
71	RY*(6)N5	329	0.000072687	2.022456622 Hartree
72	RY*(7)N5	330	0.000009691	3.501118151 Hartree
73	RY*(8)N5	331	0.000017145	1.804392252 Hartree
74	RY*(9)N5	332	0.000010986	2.065966023 Hartree
75	RY*(10)N5	333	0.000000358	1.417467854 Hartree
76	RY*(1)C6	334	0.005666612	0.912921985 Hartree
77	RY*(2)C6	335	0.002587194	0.498325237 Hartree
78	RY*(3)C6	336	0.002439442	1.206643714 Hartree
79	RY*(4)C6	337	0.000356516	0.905499702 Hartree
80	RY*(5)C6	338	0.000302416	0.998094692 Hartree
81	RY*(6)C6	339	0.000158825	1.902528544 Hartree
82	RY*(7)C6	340	0.000049837	3.738115995 Hartree
83	RY*(8)C6	341	0.000016078	2.028693056 Hartree
84	RY*(9)C6	342	0.000000013	1.448526130 Hartree
85	RY*(10)C6	343	0.000008511	2.045589771 Hartree
86	RY*(1)C7	344	0.004472305	1.057139025 Hartree
87	RY*(2)C7	345	0.001929599	0.560457816 Hartree
88	RY*(3)C7	346	0.000355112	1.459247479 Hartree
89	RY*(4)C7	347	0.000250165	1.042430579 Hartree
90	RY*(5)C7	348	0.000191465	0.746299328 Hartree
91	RY*(6)C7	349	0.000063713	1.995984010 Hartree
92	RY*(7)C7	350	0.000034774	3.288331835 Hartree
93	RY*(8)C7	351	0.000011612	1.969187539 Hartree
94	RY*(9)C7	352	0.000015914	1.551679290 Hartree
95	RY*(10)C7	353	0.000007809	2.748166226 Hartree
96	RY*(1)H8	354	0.000602249	0.411157182 Hartree
97	RY*(1)H9	355	0.000488246	0.376280206 Hartree
98	RY*(1)H10	356	0.001073317	0.389143983 Hartree
99	RY*(1)H11	357	0.000488692	0.376561709 Hartree
100	RY*(1)H12	358	0.000622590	0.400779536 Hartree
101	RY*(1)H13	359	0.000596726	0.518833885 Hartree
102	RY*(1)H14	360	0.000540326	0.502418681 Hartree
103	RY*(1)H15	361	0.000540326	0.502418681 Hartree
104	BD*(1)C1-C2		0.012079763	0.210056898 Hartree
105	BD*(1)C1-H13		0.002908282	0.314139967 Hartree
106	BD*(1)C1-H14		0.004348491	0.313303415 Hartree
107	BD*(1)C1-H15		0.004348491	0.313303415 Hartree
108	BD*(1)C2-C3		0.020059539	0.343012526 Hartree
109	BD*(1)C2-C7		0.019137058	0.345493321 Hartree
110	BD*(2)C2-C7		0.271138806	-0.162511119 Hartree
111	BD*(1)C3-C4		0.010472132	0.322487468 Hartree
112	BD*(2)C3-C4		0.219096433	-0.180973377 Hartree
113	BD*(1)C3-H12		0.008957699	0.297256748 Hartree
114	BD*(1)C4-N5		0.016268192	0.183263323 Hartree
115	BD*(1)C4-H11		0.007013653	0.282845512 Hartree
116	BD*(1)N5-C6		0.016254363	0.183219976 Hartree
117	BD*(2)N5-C6		0.539930846	-0.254558552 Hartree
118	BD*(1)N5-H10		0.010972707	0.165695047 Hartree
119	BD*(1)C6-C7		0.010842686	0.322107036 Hartree
120	BD*(1)C6-H9		0.007004335	0.282497172 Hartree
121	BD*(1)C7-H8		0.009166185	0.297149137 Hartree

Quote