WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C4H6(3)
Symmetry	C2V
Basis	6-31G(d)
UB3LYP Energy	-155.808888263 Hartree
Dipole Moment	0.2950 Debye
Server	default (2773611)
CPU time	11 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 144
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	1	-10.19030 Hartree
2	B2	1	-10.19014 Hartree
3	A1	1	-10.17566 Hartree
4	B2	1	-10.17488 Hartree
5	A1	1	-0.86959 Hartree
6	A1	1	-0.66262 Hartree
7	B2	1	-0.64197 Hartree
8	B2	1	-0.50877 Hartree
9	A1	1	-0.49129 Hartree
10	B1	1	-0.47241 Hartree
11	A1	1	-0.37964 Hartree
12	A2	1	-0.37273 Hartree
13	A1	1	-0.32793 Hartree
14	B2	1	-0.30821 Hartree
15	B1	1	-0.29812 Hartree
16	A2	1	-0.08167 Hartree
17	A1	0	0.10439 Hartree
18	B1	0	0.13341 Hartree
19	A1	0	0.13411 Hartree
20	B2	0	0.14332 Hartree
21	B2	0	0.15975 Hartree
22	A1	0	0.17552 Hartree
23	B2	0	0.20506 Hartree
24	A2	0	0.21956 Hartree
25	B2	0	0.30662 Hartree
26	B2	0	0.40989 Hartree
27	A1	0	0.48653 Hartree
28	B1	0	0.53070 Hartree
29	A1	0	0.53119 Hartree
30	A1	0	0.54355 Hartree
31	B1	0	0.61606 Hartree
32	A2	0	0.62016 Hartree
33	B2	0	0.62395 Hartree
34	B2	0	0.63447 Hartree
35	A1	0	0.65661 Hartree
36	B2	0	0.78225 Hartree
37	A1	0	0.78512 Hartree
38	A2	0	0.83714 Hartree
39	B1	0	0.85696 Hartree
40	B2	0	0.86122 Hartree
41	A1	0	0.89023 Hartree
42	B2	0	0.91320 Hartree
43	A1	0	0.91464 Hartree
44	A2	0	1.01939 Hartree
45	B2	0	1.04861 Hartree
46	A1	0	1.14001 Hartree
47	B2	0	1.29362 Hartree
48	B1	0	1.32977 Hartree
49	B1	0	1.43718 Hartree
50	A1	0	1.53450 Hartree
51	B2	0	1.63729 Hartree
52	A1	0	1.71678 Hartree
53	A2	0	1.87355 Hartree
54	B1	0	1.90761 Hartree
55	A1	0	1.97806 Hartree
56	A1	0	2.02128 Hartree
57	B2	0	2.15338 Hartree
58	B1	0	2.15463 Hartree
59	A2	0	2.16856 Hartree
60	B2	0	2.18645 Hartree
61	A1	0	2.23293 Hartree
62	A2	0	2.32769 Hartree
63	B2	0	2.40943 Hartree
64	A2	0	2.47693 Hartree
65	A1	0	2.53035 Hartree
66	B2	0	2.61228 Hartree
67	B2	0	2.85500 Hartree
68	B2	0	2.91743 Hartree
69	A1	0	4.05742 Hartree
70	A1	0	4.26219 Hartree
71	B2	0	4.26647 Hartree
72	B2	0	4.60193 Hartree
73	A1	1	-10.19118 Hartree
74	B2	1	-10.19102 Hartree
75	A1	1	-10.16140 Hartree
76	B2	1	-10.16062 Hartree
77	A1	1	-0.84428 Hartree
78	A1	1	-0.63889 Hartree
79	B2	1	-0.62791 Hartree
80	B2	1	-0.48546 Hartree
81	A1	1	-0.48030 Hartree
82	B1	1	-0.45373 Hartree
83	A1	1	-0.36714 Hartree
84	A2	1	-0.36198 Hartree
85	A1	1	-0.32422 Hartree
86	B2	1	-0.29959 Hartree
87	B1	0	-0.13076 Hartree
88	A2	0	0.09000 Hartree
89	A1	0	0.10669 Hartree
90	B1	0	0.13958 Hartree
91	B2	0	0.14724 Hartree
92	A1	0	0.15052 Hartree
93	B2	0	0.17444 Hartree
94	A1	0	0.18141 Hartree
95	B2	0	0.20720 Hartree
96	A2	0	0.22488 Hartree
97	B2	0	0.31578 Hartree
98	B2	0	0.42391 Hartree
99	A1	0	0.49208 Hartree
100	A1	0	0.53412 Hartree
101	A1	0	0.55579 Hartree
102	B1	0	0.58738 Hartree
103	B1	0	0.63618 Hartree
104	B2	0	0.63827 Hartree
105	B2	0	0.65189 Hartree
106	A1	0	0.66440 Hartree
107	A2	0	0.69900 Hartree
108	B2	0	0.79173 Hartree
109	A1	0	0.80783 Hartree
110	A2	0	0.84045 Hartree
111	B1	0	0.86124 Hartree
112	B2	0	0.87403 Hartree
113	A1	0	0.89675 Hartree
114	B2	0	0.92083 Hartree
115	A1	0	0.92937 Hartree
116	A2	0	1.03676 Hartree
117	B2	0	1.07328 Hartree
118	A1	0	1.14558 Hartree
119	B2	0	1.30626 Hartree
120	B1	0	1.36204 Hartree
121	B1	0	1.50668 Hartree
122	A1	0	1.54167 Hartree
123	B2	0	1.65247 Hartree
124	A1	0	1.72907 Hartree
125	A2	0	1.89183 Hartree
126	B1	0	1.92865 Hartree
127	A1	0	2.00553 Hartree
128	A1	0	2.03076 Hartree
129	B1	0	2.17665 Hartree
130	B2	0	2.17759 Hartree
131	B2	0	2.19035 Hartree
132	A2	0	2.20413 Hartree
133	A1	0	2.27883 Hartree
134	A2	0	2.38804 Hartree
135	B2	0	2.42986 Hartree
136	A2	0	2.50523 Hartree
137	A1	0	2.54323 Hartree
138	B2	0	2.64712 Hartree
139	B2	0	2.86942 Hartree
140	B2	0	2.92839 Hartree
141	A1	0	4.07788 Hartree
142	A1	0	4.27937 Hartree
143	B2	0	4.28986 Hartree
144	B2	0	4.61584 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.23293
2	C	-0.23293
3	C	-0.58276
4	C	-0.58276
5	H	0.11112
6	H	0.11112
7	H	0.10229
8	H	0.10229
9	H	0.10229
10	H	0.10229

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.27586
2	C	-0.27586
3	C	0.41878
4	C	0.41878
5	H	0.07867
6	H	0.07867
7	H	0.13920
8	H	0.13920
9	H	0.13920
10	H	0.13920

Natural Atomic Orbitals

Display Range		- / 72
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	0.999683239	-10.064559260 Hartree
2	C1 Val(2S)	0.539546920	-0.254991963 Hartree
3	C1 Ryd(3S)	0.000242877	1.358200419 Hartree
4	C1 Ryd(4S)	0.000005804	4.242135129 Hartree
5	C1 Val(2p)	0.619937436	-0.081316029 Hartree
6	C1 Ryd(3p)	0.001012499	0.858016610 Hartree
7	C1 Val(2p)	0.531255955	-0.074717064 Hartree
8	C1 Ryd(3p)	0.001189950	0.585606097 Hartree
9	C1 Val(2p)	0.536844189	-0.078285159 Hartree
10	C1 Ryd(3p)	0.000813896	0.570155152 Hartree
11	C1 Ryd(3d)	0.000348707	2.009181776 Hartree
12	C1 Ryd(3d)	0.000756755	1.955746205 Hartree
13	C1 Ryd(3d)	0.000374272	1.999384615 Hartree
14	C1 Ryd(3d)	0.000464849	2.183750091 Hartree
15	C1 Ryd(3d)	0.000451695	2.275928334 Hartree
16	C2 Cor(1S)	0.999683239	-10.064559260 Hartree
17	C2 Val(2S)	0.539546920	-0.254991963 Hartree
18	C2 Ryd(3S)	0.000242877	1.358200419 Hartree
19	C2 Ryd(4S)	0.000005804	4.242135129 Hartree
20	C2 Val(2p)	0.619937436	-0.081316029 Hartree
21	C2 Ryd(3p)	0.001012499	0.858016610 Hartree
22	C2 Val(2p)	0.531255955	-0.074717064 Hartree
23	C2 Ryd(3p)	0.001189950	0.585606097 Hartree
24	C2 Val(2p)	0.536844189	-0.078285159 Hartree
25	C2 Ryd(3p)	0.000813896	0.570155152 Hartree
26	C2 Ryd(3d)	0.000348707	2.009181776 Hartree
27	C2 Ryd(3d)	0.000756755	1.955746205 Hartree
28	C2 Ryd(3d)	0.000374272	1.999384615 Hartree
29	C2 Ryd(3d)	0.000464849	2.183750091 Hartree
30	C2 Ryd(3d)	0.000451695	2.275928334 Hartree
31	C3 Cor(1S)	0.999568175	-10.039281983 Hartree
32	C3 Val(2S)	0.525706201	-0.229227114 Hartree
33	C3 Ryd(3S)	0.000470549	0.995989594 Hartree
34	C3 Ryd(4S)	0.000015841	4.208434556 Hartree
35	C3 Val(2p)	0.963804372	-0.186484311 Hartree
36	C3 Ryd(3p)	0.010514665	0.585808733 Hartree
37	C3 Val(2p)	0.547455105	-0.029740624 Hartree
38	C3 Ryd(3p)	0.002046430	0.725470297 Hartree
39	C3 Val(2p)	0.529056315	-0.032800087 Hartree
40	C3 Ryd(3p)	0.002028765	0.868884831 Hartree
41	C3 Ryd(3d)	0.000728837	1.882281700 Hartree
42	C3 Ryd(3d)	0.000117841	1.863444738 Hartree
43	C3 Ryd(3d)	0.000704568	2.218047988 Hartree
44	C3 Ryd(3d)	0.000159214	2.333691100 Hartree
45	C3 Ryd(3d)	0.000387857	2.304272048 Hartree
46	C4 Cor(1S)	0.999568175	-10.039281983 Hartree
47	C4 Val(2S)	0.525706201	-0.229227114 Hartree
48	C4 Ryd(3S)	0.000470549	0.995989594 Hartree
49	C4 Ryd(4S)	0.000015841	4.208434556 Hartree
50	C4 Val(2p)	0.963804372	-0.186484311 Hartree
51	C4 Ryd(3p)	0.010514665	0.585808733 Hartree
52	C4 Val(2p)	0.547455105	-0.029740624 Hartree
53	C4 Ryd(3p)	0.002046430	0.725470297 Hartree
54	C4 Val(2p)	0.529056315	-0.032800087 Hartree
55	C4 Ryd(3p)	0.002028765	0.868884831 Hartree
56	C4 Ryd(3d)	0.000728837	1.882281700 Hartree
57	C4 Ryd(3d)	0.000117841	1.863444738 Hartree
58	C4 Ryd(3d)	0.000704568	2.218047988 Hartree
59	C4 Ryd(3d)	0.000159214	2.333691100 Hartree
60	C4 Ryd(3d)	0.000387857	2.304272048 Hartree
61	H5 Val(1S)	0.388429470	0.079812261 Hartree
62	H5 Ryd(2S)	0.000449716	0.581618421 Hartree
63	H6 Val(1S)	0.388429470	0.079812261 Hartree
64	H6 Ryd(2S)	0.000449716	0.581618421 Hartree
65	H7 Val(1S)	0.396642627	0.072287145 Hartree
66	H7 Ryd(2S)	0.001070891	0.640590069 Hartree
67	H8 Val(1S)	0.396642627	0.072287145 Hartree
68	H8 Ryd(2S)	0.001070891	0.640590069 Hartree
69	H9 Val(1S)	0.396642627	0.072287145 Hartree
70	H9 Ryd(2S)	0.001070891	0.640590069 Hartree
71	H10 Val(1S)	0.396642627	0.072287145 Hartree
72	H10 Ryd(2S)	0.001070891	0.640590069 Hartree

Natural Hybrid Orbitals

Display Range		- / 144
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(24.64%)p3.06(75.30%)d0.00(0.06%)	0.495086571	-0.099874124 Hartree
2	BD(1)C2(C1) 2s(24.64%)p3.06(75.30%)d0.00(0.06%)	0.495086571	-0.099874124 Hartree
3	BD(1)C1(C4) 1s(23.41%)p3.27(76.54%)d0.00(0.05%)	0.504774718	-0.092533693 Hartree
4	BD(1)C4(C1) 4s(30.16%)p2.31(69.80%)d0.00(0.04%)	0.486416438	-0.074870797 Hartree
5	BD(1)C1(H9) 1s(25.94%)p2.85(74.00%)d0.00(0.07%)	0.614997756	-0.140542901 Hartree
6	BD(1)H9(C1) 9s(100.00%)	0.396636807	0.073012144 Hartree
7	BD(1)C1(H10) 1s(25.94%)p2.85(74.00%)d0.00(0.07%)	0.614997756	-0.140542901 Hartree
8	BD(1)H10(C1) 10s(100.00%)	0.396636807	0.073012144 Hartree
9	BD(1)C2(C3) 2s(23.41%)p3.27(76.54%)d0.00(0.05%)	0.504774718	-0.092533693 Hartree
10	BD(1)C3(C2) 3s(30.16%)p2.31(69.80%)d0.00(0.04%)	0.486416438	-0.074870797 Hartree
11	BD(1)C2(H7) 2s(25.94%)p2.85(74.00%)d0.00(0.07%)	0.614997756	-0.140542901 Hartree
12	BD(1)H7(C2) 7s(100.00%)	0.396636807	0.073012144 Hartree
13	BD(1)C2(H8) 2s(25.94%)p2.85(74.00%)d0.00(0.07%)	0.614997756	-0.140542901 Hartree
14	BD(1)H8(C2) 8s(100.00%)	0.396636807	0.073012144 Hartree
15	BD(1)C3(C4) 3s(35.17%)p1.84(64.78%)d0.00(0.05%)	0.498458805	-0.036275116 Hartree
16	BD(1)C4(C3) 4s(35.17%)p1.84(64.78%)d0.00(0.05%)	0.498458805	-0.036275116 Hartree
17	BD(1)C3(H6) 3s(34.61%)p1.89(65.36%)d0.00(0.03%)	0.621023478	-0.160360933 Hartree
18	BD(1)H6(C3) 6s(100.00%)	0.388428297	0.083837933 Hartree
19	BD(1)C4(H5) 4s(34.61%)p1.89(65.36%)d0.00(0.03%)	0.621023478	-0.160360933 Hartree
20	BD(1)H5(C4) 5s(100.00%)	0.388428297	0.083837933 Hartree
21	CR(1)C1 s(100.00%)p0.00(0.00%)	0.999684203	-10.064313953 Hartree
22	CR(1)C2 s(100.00%)p0.00(0.00%)	0.999684203	-10.064313953 Hartree
23	CR(1)C3 s(100.00%)p0.00(0.00%)	0.999568755	-10.039546785 Hartree
24	CR(1)C4 s(100.00%)p0.00(0.00%)	0.999568755	-10.039546785 Hartree
25	LP(1)C3 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.967724290	-0.189273172 Hartree
26	LP(1)C4 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.967724290	-0.189273172 Hartree
27	RY*(1)C1 s(8.77%)p7.86(68.86%)d2.55(22.38%)	0.001366239	0.909609367 Hartree
28	RY*(2)C1 s(0.00%)p1.00(67.62%)d0.48(32.38%)	0.000898660	1.405610279 Hartree
29	RY*(3)C1 s(0.00%)p1.00(18.65%)d4.36(81.35%)	0.000597830	1.652240678 Hartree
30	RY*(4)C1 s(2.69%)p35.45(95.44%)d0.69(1.87%)	0.000342327	0.657174814 Hartree
31	RY*(5)C1 s(70.26%)p0.32(22.17%)d0.11(7.57%)	0.000137196	1.280831086 Hartree
32	RY*(6)C1 s(18.40%)p0.54(10.01%)d3.89(71.59%)	0.000034252	1.842735572 Hartree
33	RY*(7)C1 s(98.91%)p0.01(1.03%)d0.00(0.07%)	0.000000687	4.111879636 Hartree
34	RY*(8)C1 s(0.00%)p1.00(13.80%)d6.25(86.20%)	0.000000490	1.761352095 Hartree
35	RY*(9)C1 s(0.90%)p0.90(0.81%)d99.99(98.29%)	0.000002873	2.165844122 Hartree
36	RY*(10)C1 s(0.15%)p11.76(1.79%)d99.99(98.06%)	0.000007486	2.234764876 Hartree
37	RY*(1)C2 s(8.77%)p7.86(68.86%)d2.55(22.38%)	0.001366239	0.909609367 Hartree
38	RY*(2)C2 s(0.00%)p1.00(67.62%)d0.48(32.38%)	0.000898660	1.405610279 Hartree
39	RY*(3)C2 s(0.00%)p1.00(18.65%)d4.36(81.35%)	0.000597830	1.652240678 Hartree
40	RY*(4)C2 s(2.69%)p35.45(95.44%)d0.69(1.87%)	0.000342327	0.657174814 Hartree
41	RY*(5)C2 s(70.26%)p0.32(22.17%)d0.11(7.57%)	0.000137196	1.280831086 Hartree
42	RY*(6)C2 s(18.40%)p0.54(10.01%)d3.89(71.59%)	0.000034252	1.842735572 Hartree
43	RY*(7)C2 s(98.91%)p0.01(1.03%)d0.00(0.07%)	0.000000687	4.111879636 Hartree
44	RY*(8)C2 s(0.00%)p1.00(13.80%)d6.25(86.20%)	0.000000490	1.761352095 Hartree
45	RY*(9)C2 s(0.90%)p0.90(0.81%)d99.99(98.29%)	0.000002873	2.165844122 Hartree
46	RY*(10)C2 s(0.15%)p11.76(1.79%)d99.99(98.06%)	0.000007486	2.234764876 Hartree
47	RY*(1)C3 s(0.00%)p1.00(92.25%)d0.08(7.75%)	0.007197738	0.665979163 Hartree
48	RY*(2)C3 s(10.95%)p4.55(49.83%)d3.58(39.22%)	0.001371869	1.588085195 Hartree
49	RY*(3)C3 s(8.04%)p11.36(91.29%)d0.08(0.67%)	0.000469457	0.671162253 Hartree
50	RY*(4)C3 s(0.00%)p1.00(3.90%)d24.61(96.10%)	0.000239390	1.832527511 Hartree
51	RY*(5)C3 s(56.55%)p0.56(31.71%)d0.21(11.74%)	0.000203539	1.098319267 Hartree
52	RY*(6)C3 s(27.62%)p0.58(15.97%)d2.04(56.41%)	0.000071317	1.781768589 Hartree
53	RY*(7)C3 s(0.00%)p1.00(3.85%)d24.95(96.15%)	0.000004297	1.835817357 Hartree
54	RY*(8)C3 s(94.90%)p0.04(3.67%)d0.02(1.43%)	0.000000290	4.026191283 Hartree
55	RY*(9)C3 s(0.12%)p5.35(0.63%)d99.99(99.25%)	0.000005990	2.327305342 Hartree
56	RY*(10)C3 s(1.89%)p3.68(6.96%)d48.19(91.15%)	0.000009084	2.141962308 Hartree
57	RY*(1)C4 s(0.00%)p1.00(92.25%)d0.08(7.75%)	0.007197738	0.665979163 Hartree
58	RY*(2)C4 s(10.95%)p4.55(49.83%)d3.58(39.22%)	0.001371869	1.588085195 Hartree
59	RY*(3)C4 s(8.04%)p11.36(91.29%)d0.08(0.67%)	0.000469457	0.671162253 Hartree
60	RY*(4)C4 s(0.00%)p1.00(3.90%)d24.61(96.10%)	0.000239390	1.832527511 Hartree
61	RY*(5)C4 s(56.55%)p0.56(31.71%)d0.21(11.74%)	0.000203539	1.098319267 Hartree
62	RY*(6)C4 s(27.62%)p0.58(15.97%)d2.04(56.41%)	0.000071317	1.781768589 Hartree
63	RY*(7)C4 s(0.00%)p1.00(3.85%)d24.95(96.15%)	0.000004297	1.835817357 Hartree
64	RY*(8)C4 s(94.90%)p0.04(3.67%)d0.02(1.43%)	0.000000290	4.026191283 Hartree
65	RY*(9)C4 s(0.12%)p5.35(0.63%)d99.99(99.25%)	0.000005990	2.327305342 Hartree
66	RY*(10)C4 s(1.89%)p3.68(6.96%)d48.19(91.15%)	0.000009084	2.141962308 Hartree
67	RY*(1)H5 s(100.00%)	0.000450889	0.577592749 Hartree
68	RY*(1)H6 s(100.00%)	0.000450889	0.577592749 Hartree
69	RY*(1)H7 s(100.00%)	0.001076710	0.639865070 Hartree
70	RY*(1)H8 s(100.00%)	0.001076710	0.639865070 Hartree
71	RY*(1)H9 s(100.00%)	0.001076710	0.639865070 Hartree
72	RY*(1)H10 s(100.00%)	0.001076710	0.639865070 Hartree
73	BD(1)C1(C2) 1s(24.64%)p3.06(75.30%)d0.00(0.06%)	0.495459268	-0.100630207 Hartree
74	BD(1)C2(C1) 2s(24.64%)p3.06(75.30%)d0.00(0.06%)	0.495459268	-0.100630207 Hartree
75	BD(1)C1(C4) 1s(23.41%)p3.27(76.54%)d0.00(0.05%)	0.533550116	-0.100502397 Hartree
76	BD(1)C4(C1) 4s(30.16%)p2.31(69.80%)d0.00(0.04%)	0.457781053	-0.027264881 Hartree
77	BD(1)C1(H9) 1s(25.94%)p2.85(74.00%)d0.00(0.07%)	0.622177981	-0.142361720 Hartree
78	BD(1)H9(C1) 9s(100.00%)	0.360399334	0.090283431 Hartree
79	BD(1)C1(H10) 1s(25.94%)p2.85(74.00%)d0.00(0.07%)	0.622177981	-0.142361720 Hartree
80	BD(1)H10(C1) 10s(100.00%)	0.360399334	0.090283431 Hartree
81	BD(1)C2(C3) 2s(23.41%)p3.27(76.54%)d0.00(0.05%)	0.533550116	-0.100502397 Hartree
82	BD(1)C3(C2) 3s(30.16%)p2.31(69.80%)d0.00(0.04%)	0.457781053	-0.027264881 Hartree
83	BD(1)C2(H7) 2s(25.94%)p2.85(74.00%)d0.00(0.07%)	0.622177981	-0.142361720 Hartree
84	BD(1)H7(C2) 7s(100.00%)	0.360399334	0.090283431 Hartree
85	BD(1)C2(H8) 2s(25.94%)p2.85(74.00%)d0.00(0.07%)	0.622177981	-0.142361720 Hartree
86	BD(1)H8(C2) 8s(100.00%)	0.360399334	0.090283431 Hartree
87	BD(1)C3(C4) 3s(35.17%)p1.84(64.78%)d0.00(0.05%)	0.498271042	0.006595909 Hartree
88	BD(1)C4(C3) 4s(35.17%)p1.84(64.78%)d0.00(0.05%)	0.498271042	0.006595909 Hartree
89	BD(1)C3(H6) 3s(34.61%)p1.89(65.36%)d0.00(0.03%)	0.588164717	-0.108931380 Hartree
90	BD(1)H6(C3) 6s(100.00%)	0.420831936	0.070342975 Hartree
91	BD(1)C4(H5) 4s(34.61%)p1.89(65.36%)d0.00(0.03%)	0.588164717	-0.108931380 Hartree
92	BD(1)H5(C4) 5s(100.00%)	0.420831936	0.070342975 Hartree
93	CR(1)C1 s(100.00%)p0.00(0.00%)	0.999684976	-10.065078000 Hartree
94	CR(1)C2 s(100.00%)p0.00(0.00%)	0.999684976	-10.065078000 Hartree
95	CR(1)C3 s(100.00%)p0.00(0.00%)	0.999531274	-10.026689256 Hartree
96	CR(1)C4 s(100.00%)p0.00(0.00%)	0.999531274	-10.026689256 Hartree
97	LP(1)C3 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.035384426	0.037900171 Hartree
98	LP(1)C4 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.035384426	0.037900171 Hartree
99	RY*(1)C1 s(8.77%)p7.86(68.86%)d2.55(22.38%)	0.001425389	0.945006449 Hartree
100	RY*(2)C1 s(0.00%)p1.00(67.62%)d0.48(32.38%)	0.000847200	1.119673412 Hartree
101	RY*(3)C1 s(0.00%)p1.00(18.65%)d4.36(81.35%)	0.000362069	0.697432160 Hartree
102	RY*(4)C1 s(2.69%)p35.45(95.44%)d0.69(1.87%)	0.000110938	1.291421887 Hartree
103	RY*(5)C1 s(70.26%)p0.32(22.17%)d0.11(7.57%)	0.000041917	1.789418656 Hartree
104	RY*(6)C1 s(18.40%)p0.54(10.01%)d3.89(71.59%)	0.000016991	2.404052536 Hartree
105	RY*(7)C1 s(98.91%)p0.01(1.03%)d0.00(0.07%)	0.000000000	1.931083202 Hartree
106	RY*(8)C1 s(0.00%)p1.00(13.80%)d6.25(86.20%)	0.000001004	3.906686239 Hartree
107	RY*(9)C1 s(0.90%)p0.90(0.81%)d99.99(98.29%)	0.000002712	2.165031238 Hartree
108	RY*(10)C1 s(0.15%)p11.76(1.79%)d99.99(98.06%)	0.000000000	1.776012429 Hartree
109	RY*(1)C2 s(8.77%)p7.86(68.86%)d2.55(22.38%)	0.001425389	0.945006449 Hartree
110	RY*(2)C2 s(0.00%)p1.00(67.62%)d0.48(32.38%)	0.000847200	1.119673412 Hartree
111	RY*(3)C2 s(0.00%)p1.00(18.65%)d4.36(81.35%)	0.000362069	0.697432160 Hartree
112	RY*(4)C2 s(2.69%)p35.45(95.44%)d0.69(1.87%)	0.000110938	1.291421887 Hartree
113	RY*(5)C2 s(70.26%)p0.32(22.17%)d0.11(7.57%)	0.000041917	1.789418656 Hartree
114	RY*(6)C2 s(18.40%)p0.54(10.01%)d3.89(71.59%)	0.000016991	2.404052537 Hartree
115	RY*(7)C2 s(98.91%)p0.01(1.03%)d0.00(0.07%)	0.000000000	1.931083202 Hartree
116	RY*(8)C2 s(0.00%)p1.00(13.80%)d6.25(86.20%)	0.000001004	3.906686239 Hartree
117	RY*(9)C2 s(0.90%)p0.90(0.81%)d99.99(98.29%)	0.000002712	2.165031238 Hartree
118	RY*(10)C2 s(0.15%)p11.76(1.79%)d99.99(98.06%)	0.000000000	1.776012429 Hartree
119	RY*(1)C3 s(0.00%)p1.00(92.25%)d0.08(7.75%)	0.001294554	1.651746978 Hartree
120	RY*(2)C3 s(10.95%)p4.55(49.83%)d3.58(39.22%)	0.000519011	0.688954251 Hartree
121	RY*(3)C3 s(8.04%)p11.36(91.29%)d0.08(0.67%)	0.000157496	1.139787379 Hartree
122	RY*(4)C3 s(0.00%)p1.00(3.90%)d24.61(96.10%)	0.000065683	1.695818366 Hartree
123	RY*(5)C3 s(56.55%)p0.56(31.71%)d0.21(11.74%)	0.000024450	1.805500525 Hartree
124	RY*(6)C3 s(27.62%)p0.58(15.97%)d2.04(56.41%)	0.000012837	2.416138708 Hartree
125	RY*(7)C3 s(0.00%)p1.00(3.85%)d24.95(96.15%)	0.000012086	2.269449716 Hartree
126	RY*(8)C3 s(94.90%)p0.04(3.67%)d0.02(1.43%)	0.000000000	0.770563538 Hartree
127	RY*(9)C3 s(0.12%)p5.35(0.63%)d99.99(99.25%)	0.000000278	3.982424844 Hartree
128	RY*(10)C3 s(1.89%)p3.68(6.96%)d48.19(91.15%)	0.000000000	1.928807803 Hartree
129	RY*(1)C4 s(0.00%)p1.00(92.25%)d0.08(7.75%)	0.001294554	1.651746978 Hartree
130	RY*(2)C4 s(10.95%)p4.55(49.83%)d3.58(39.22%)	0.000519011	0.688954251 Hartree
131	RY*(3)C4 s(8.04%)p11.36(91.29%)d0.08(0.67%)	0.000157496	1.139787378 Hartree
132	RY*(4)C4 s(0.00%)p1.00(3.90%)d24.61(96.10%)	0.000065683	1.695818366 Hartree
133	RY*(5)C4 s(56.55%)p0.56(31.71%)d0.21(11.74%)	0.000024450	1.805500525 Hartree
134	RY*(6)C4 s(27.62%)p0.58(15.97%)d2.04(56.41%)	0.000012837	2.416138708 Hartree
135	RY*(7)C4 s(0.00%)p1.00(3.85%)d24.95(96.15%)	0.000012086	2.269449716 Hartree
136	RY*(8)C4 s(94.90%)p0.04(3.67%)d0.02(1.43%)	-0.000000000	0.770563538 Hartree
137	RY*(9)C4 s(0.12%)p5.35(0.63%)d99.99(99.25%)	0.000000278	3.982424844 Hartree
138	RY*(10)C4 s(1.89%)p3.68(6.96%)d48.19(91.15%)	0.000000000	1.928807803 Hartree
139	RY*(1)H5 s(100.00%)	0.000496816	0.578652005 Hartree
140	RY*(1)H6 s(100.00%)	0.000496816	0.578652005 Hartree
141	RY*(1)H7 s(100.00%)	0.000397566	0.641587722 Hartree
142	RY*(1)H8 s(100.00%)	0.000397566	0.641587722 Hartree
143	RY*(1)H9 s(100.00%)	0.000397566	0.641587722 Hartree
144	RY*(1)H10 s(100.00%)	0.000397566	0.641587722 Hartree

Natural Bond Orbitals

Display Range		- / 144
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	0.989439526	-0.545959524 Hartree
2	BD(1)C1-C4	3, 4	0.990017141	-0.568051423 Hartree
3	BD(1)C1-H9	5, 6	0.996452547	-0.497735061 Hartree
4	BD(1)C1-H10	7, 8	0.996452547	-0.497735061 Hartree
5	BD(1)C2-C3	9, 10	0.990017141	-0.568051423 Hartree
6	BD(1)C2-H7	11, 12	0.996452547	-0.497735061 Hartree
7	BD(1)C2-H8	13, 14	0.996452547	-0.497735061 Hartree
8	BD(1)C3-C4	15, 16	0.996223173	-0.717145327 Hartree
9	BD(1)C3-H6	17, 18	0.997543387	-0.529563142 Hartree
10	BD(1)C4-H5	19, 20	0.997543387	-0.529563142 Hartree
11	CR(1)C1	21	0.999684203	-10.064313953 Hartree
12	CR(1)C2	22	0.999684203	-10.064313953 Hartree
13	CR(1)C3	23	0.999568755	-10.039546785 Hartree
14	CR(1)C4	24	0.999568755	-10.039546785 Hartree
15	LP(1)C3	25	0.967724290	-0.189273172 Hartree
16	LP(1)C4	26	0.967724290	-0.189273172 Hartree
17	RY*(1)C1	27	0.001366239	0.909609367 Hartree
18	RY*(2)C1	28	0.000898660	1.405610279 Hartree
19	RY*(3)C1	29	0.000597830	1.652240678 Hartree
20	RY*(4)C1	30	0.000342327	0.657174814 Hartree
21	RY*(5)C1	31	0.000137196	1.280831086 Hartree
22	RY*(6)C1	32	0.000034252	1.842735572 Hartree
23	RY*(7)C1	33	0.000000687	4.111879636 Hartree
24	RY*(8)C1	34	0.000000490	1.761352095 Hartree
25	RY*(9)C1	35	0.000002873	2.165844122 Hartree
26	RY*(10)C1	36	0.000007486	2.234764876 Hartree
27	RY*(1)C2	37	0.001366239	0.909609367 Hartree
28	RY*(2)C2	38	0.000898660	1.405610279 Hartree
29	RY*(3)C2	39	0.000597830	1.652240678 Hartree
30	RY*(4)C2	40	0.000342327	0.657174814 Hartree
31	RY*(5)C2	41	0.000137196	1.280831086 Hartree
32	RY*(6)C2	42	0.000034252	1.842735572 Hartree
33	RY*(7)C2	43	0.000000687	4.111879636 Hartree
34	RY*(8)C2	44	0.000000490	1.761352095 Hartree
35	RY*(9)C2	45	0.000002873	2.165844122 Hartree
36	RY*(10)C2	46	0.000007486	2.234764876 Hartree
37	RY*(1)C3	47	0.007197738	0.665979163 Hartree
38	RY*(2)C3	48	0.001371869	1.588085195 Hartree
39	RY*(3)C3	49	0.000469457	0.671162253 Hartree
40	RY*(4)C3	50	0.000239390	1.832527511 Hartree
41	RY*(5)C3	51	0.000203539	1.098319267 Hartree
42	RY*(6)C3	52	0.000071317	1.781768589 Hartree
43	RY*(7)C3	53	0.000004297	1.835817357 Hartree
44	RY*(8)C3	54	0.000000290	4.026191283 Hartree
45	RY*(9)C3	55	0.000005990	2.327305342 Hartree
46	RY*(10)C3	56	0.000009084	2.141962308 Hartree
47	RY*(1)C4	57	0.007197738	0.665979163 Hartree
48	RY*(2)C4	58	0.001371869	1.588085195 Hartree
49	RY*(3)C4	59	0.000469457	0.671162253 Hartree
50	RY*(4)C4	60	0.000239390	1.832527511 Hartree
51	RY*(5)C4	61	0.000203539	1.098319267 Hartree
52	RY*(6)C4	62	0.000071317	1.781768589 Hartree
53	RY*(7)C4	63	0.000004297	1.835817357 Hartree
54	RY*(8)C4	64	0.000000290	4.026191283 Hartree
55	RY*(9)C4	65	0.000005990	2.327305342 Hartree
56	RY*(10)C4	66	0.000009084	2.141962308 Hartree
57	RY*(1)H5	67	0.000450889	0.577592749 Hartree
58	RY*(1)H6	68	0.000450889	0.577592749 Hartree
59	RY*(1)H7	69	0.001076710	0.639865070 Hartree
60	RY*(1)H8	70	0.001076710	0.639865070 Hartree
61	RY*(1)H9	71	0.001076710	0.639865070 Hartree
62	RY*(1)H10	72	0.001076710	0.639865070 Hartree
63	BD*(1)C1-C2		0.000733614	0.346211277 Hartree
64	BD*(1)C1-C4		0.001174013	0.400646933 Hartree
65	BD*(1)C1-H9		0.015182017	0.430204304 Hartree
66	BD*(1)C1-H10		0.015182017	0.430204304 Hartree
67	BD*(1)C2-C3		0.001174013	0.400646933 Hartree
68	BD*(1)C2-H7		0.015182017	0.430204304 Hartree
69	BD*(1)C2-H8		0.015182017	0.430204304 Hartree
70	BD*(1)C3-C4		0.000694436	0.644595096 Hartree
71	BD*(1)C3-H6		0.011908388	0.453040142 Hartree
72	BD*(1)C4-H5		0.011908388	0.453040143 Hartree
73	BD(1)C1-C2	73, 74	0.989754167	-0.545035317 Hartree
74	BD(1)C1-C4	75, 76	0.989804443	-0.550878945 Hartree
75	BD(1)C1-H9	77, 78	0.978677413	-0.490810316 Hartree
76	BD(1)C1-H10	79, 80	0.978677413	-0.490810316 Hartree
77	BD(1)C2-C3	81, 82	0.989804443	-0.550878945 Hartree
78	BD(1)C2-H7	83, 84	0.978677413	-0.490810316 Hartree
79	BD(1)C2-H8	85, 86	0.978677413	-0.490810316 Hartree
80	BD(1)C3-C4	87, 88	0.995192922	-0.679819778 Hartree
81	BD(1)C3-H6	89, 90	0.997369503	-0.507170828 Hartree
82	BD(1)C4-H5	91, 92	0.997369503	-0.507170828 Hartree
83	CR(1)C1	93	0.999684976	-10.065078000 Hartree
84	CR(1)C2	94	0.999684976	-10.065078000 Hartree
85	CR(1)C3	95	0.999531274	-10.026689256 Hartree
86	CR(1)C4	96	0.999531274	-10.026689256 Hartree
87	LP(1)C3	97	0.035384426	0.037900171 Hartree
88	LP(1)C4	98	0.035384426	0.037900171 Hartree
89	RY*(1)C1	99	0.001425389	0.945006449 Hartree
90	RY*(2)C1	100	0.000847200	1.119673412 Hartree
91	RY*(3)C1	101	0.000362069	0.697432160 Hartree
92	RY*(4)C1	102	0.000110938	1.291421887 Hartree
93	RY*(5)C1	103	0.000041917	1.789418656 Hartree
94	RY*(6)C1	104	0.000016991	2.404052536 Hartree
95	RY*(7)C1	105	0.000000000	1.931083202 Hartree
96	RY*(8)C1	106	0.000001004	3.906686239 Hartree
97	RY*(9)C1	107	0.000002712	2.165031238 Hartree
98	RY*(10)C1	108	-0.000000000	1.776012429 Hartree
99	RY*(1)C2	109	0.001425389	0.945006449 Hartree
100	RY*(2)C2	110	0.000847200	1.119673412 Hartree
101	RY*(3)C2	111	0.000362069	0.697432160 Hartree
102	RY*(4)C2	112	0.000110938	1.291421887 Hartree
103	RY*(5)C2	113	0.000041917	1.789418656 Hartree
104	RY*(6)C2	114	0.000016991	2.404052537 Hartree
105	RY*(7)C2	115	0.000000000	1.931083202 Hartree
106	RY*(8)C2	116	0.000001004	3.906686239 Hartree
107	RY*(9)C2	117	0.000002712	2.165031238 Hartree
108	RY*(10)C2	118	0.000000000	1.776012429 Hartree
109	RY*(1)C3	119	0.001294554	1.651746978 Hartree
110	RY*(2)C3	120	0.000519011	0.688954251 Hartree
111	RY*(3)C3	121	0.000157496	1.139787379 Hartree
112	RY*(4)C3	122	0.000065683	1.695818366 Hartree
113	RY*(5)C3	123	0.000024450	1.805500525 Hartree
114	RY*(6)C3	124	0.000012837	2.416138708 Hartree
115	RY*(7)C3	125	0.000012086	2.269449716 Hartree
116	RY*(8)C3	126	0.000000000	0.770563538 Hartree
117	RY*(9)C3	127	0.000000278	3.982424844 Hartree
118	RY*(10)C3	128	-0.000000000	1.928807803 Hartree
119	RY*(1)C4	129	0.001294554	1.651746978 Hartree
120	RY*(2)C4	130	0.000519011	0.688954251 Hartree
121	RY*(3)C4	131	0.000157496	1.139787378 Hartree
122	RY*(4)C4	132	0.000065683	1.695818366 Hartree
123	RY*(5)C4	133	0.000024450	1.805500525 Hartree
124	RY*(6)C4	134	0.000012837	2.416138708 Hartree
125	RY*(7)C4	135	0.000012086	2.269449716 Hartree
126	RY*(8)C4	136	-0.000000000	0.770563538 Hartree
127	RY*(9)C4	137	0.000000278	3.982424844 Hartree
128	RY*(10)C4	138	0.000000000	1.928807803 Hartree
129	RY*(1)H5	139	0.000496816	0.578652005 Hartree
130	RY*(1)H6	140	0.000496816	0.578652005 Hartree
131	RY*(1)H7	141	0.000397566	0.641587722 Hartree
132	RY*(1)H8	142	0.000397566	0.641587722 Hartree
133	RY*(1)H9	143	0.000397566	0.641587722 Hartree
134	RY*(1)H10	144	0.000397566	0.641587722 Hartree
135	BD*(1)C1-C2		0.001164367	0.343774903 Hartree
136	BD*(1)C1-C4		0.001526726	0.423111667 Hartree
137	BD*(1)C1-H9		0.003899902	0.438732028 Hartree
138	BD*(1)C1-H10		0.003899902	0.438732028 Hartree
139	BD*(1)C2-C3		0.001526726	0.423111667 Hartree
140	BD*(1)C2-H7		0.003899902	0.438732028 Hartree
141	BD*(1)C2-H8		0.003899902	0.438732028 Hartree
142	BD*(1)C3-C4		0.001349162	0.693011595 Hartree
143	BD*(1)C3-H6		0.011627149	0.468582424 Hartree
144	BD*(1)C4-H5		0.011627149	0.468582424 Hartree

Quote