WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H9O(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-232.754331329 Hartree
Dipole Moment	1.8382 Debye
Server	batch (526730)
CPU time	90 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 93
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.45720 Hartree
2	-	2	-10.50007 Hartree
3	-	2	-10.47599 Hartree
4	-	2	-10.38908 Hartree
5	-	2	-10.37795 Hartree
6	-	2	-1.32220 Hartree
7	-	2	-1.02923 Hartree
8	-	2	-0.93206 Hartree
9	-	2	-0.90695 Hartree
10	-	2	-0.79795 Hartree
11	-	2	-0.75553 Hartree
12	-	2	-0.69708 Hartree
13	-	2	-0.66130 Hartree
14	-	2	-0.65199 Hartree
15	-	2	-0.61790 Hartree
16	-	2	-0.59730 Hartree
17	-	2	-0.58363 Hartree
18	-	2	-0.58166 Hartree
19	-	2	-0.56947 Hartree
20	-	2	-0.54398 Hartree
21	-	0	-0.22437 Hartree
22	-	0	-0.16154 Hartree
23	-	0	-0.12180 Hartree
24	-	0	-0.07281 Hartree
25	-	0	-0.05308 Hartree
26	-	0	-0.04535 Hartree
27	-	0	-0.03186 Hartree
28	-	0	-0.01733 Hartree
29	-	0	-0.00794 Hartree
30	-	0	0.00068 Hartree
31	-	0	0.00930 Hartree
32	-	0	0.02353 Hartree
33	-	0	0.09759 Hartree
34	-	0	0.11143 Hartree
35	-	0	0.27401 Hartree
36	-	0	0.29422 Hartree
37	-	0	0.30477 Hartree
38	-	0	0.32579 Hartree
39	-	0	0.34875 Hartree
40	-	0	0.37419 Hartree
41	-	0	0.43578 Hartree
42	-	0	0.49462 Hartree
43	-	0	0.51048 Hartree
44	-	0	0.52481 Hartree
45	-	0	0.55669 Hartree
46	-	0	0.59437 Hartree
47	-	0	0.60573 Hartree
48	-	0	0.62908 Hartree
49	-	0	0.67698 Hartree
50	-	0	0.69457 Hartree
51	-	0	0.70906 Hartree
52	-	0	0.71469 Hartree
53	-	0	0.74054 Hartree
54	-	0	0.74675 Hartree
55	-	0	0.75126 Hartree
56	-	0	0.79249 Hartree
57	-	0	0.79920 Hartree
58	-	0	0.83114 Hartree
59	-	0	0.92763 Hartree
60	-	0	1.02802 Hartree
61	-	0	1.11712 Hartree
62	-	0	1.14026 Hartree
63	-	0	1.20710 Hartree
64	-	0	1.25959 Hartree
65	-	0	1.36975 Hartree
66	-	0	1.43602 Hartree
67	-	0	1.49623 Hartree
68	-	0	1.57178 Hartree
69	-	0	1.64044 Hartree
70	-	0	1.69265 Hartree
71	-	0	1.72818 Hartree
72	-	0	1.77180 Hartree
73	-	0	1.80155 Hartree
74	-	0	1.87434 Hartree
75	-	0	1.91476 Hartree
76	-	0	1.97397 Hartree
77	-	0	1.99140 Hartree
78	-	0	2.01849 Hartree
79	-	0	2.05718 Hartree
80	-	0	2.12060 Hartree
81	-	0	2.15117 Hartree
82	-	0	2.19974 Hartree
83	-	0	2.24236 Hartree
84	-	0	2.25643 Hartree
85	-	0	2.47155 Hartree
86	-	0	2.54034 Hartree
87	-	0	2.56178 Hartree
88	-	0	2.60711 Hartree
89	-	0	3.50706 Hartree
90	-	0	3.95999 Hartree
91	-	0	4.05221 Hartree
92	-	0	4.07929 Hartree
93	-	0	4.30645 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.10453
2	C	0.31080
3	O	-0.56408
4	H	0.55193
5	C	-0.74790
6	H	0.31042
7	H	0.26700
8	H	0.29131
9	C	-0.73648
10	H	0.28360
11	H	0.30086
12	H	0.28764
13	H	0.26822
14	H	0.28122

Natural Atomic Orbitals

Display Range		- / 93
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993712	-10.475945309 Hartree
2	C1 Val(2s)	1.086504569	-0.435852167 Hartree
3	C1 Ryd(3s)	0.000616684	0.922227684 Hartree
4	C1 Ryd(4s)	0.000048717	4.013372607 Hartree
5	C1 Val(2p)	1.044701756	-0.307774918 Hartree
6	C1 Ryd(3p)	0.001174572	0.325411345 Hartree
7	C1 Val(2p)	1.284720769	-0.325067045 Hartree
8	C1 Ryd(3p)	0.005582931	0.679815783 Hartree
9	C1 Val(2p)	0.671196540	-0.289730488 Hartree
10	C1 Ryd(3p)	0.002369609	0.354677028 Hartree
11	C1 Ryd(3d)	0.000833122	1.811860058 Hartree
12	C1 Ryd(3d)	0.001535948	1.802961561 Hartree
13	C1 Ryd(3d)	0.001085915	1.748770447 Hartree
14	C1 Ryd(3d)	0.001501446	1.890523007 Hartree
15	C1 Ryd(3d)	0.002663380	1.948287302 Hartree
16	C2 Cor(1s)	1.999994155	-10.500023610 Hartree
17	C2 Val(2s)	0.972987756	-0.400957586 Hartree
18	C2 Ryd(3s)	0.000754776	1.095298598 Hartree
19	C2 Ryd(4s)	0.000065263	4.065135958 Hartree
20	C2 Val(2p)	0.856645532	-0.279205667 Hartree
21	C2 Ryd(3p)	0.003319062	0.635073446 Hartree
22	C2 Val(2p)	1.097599377	-0.284649272 Hartree
23	C2 Ryd(3p)	0.003341865	0.712530739 Hartree
24	C2 Val(2p)	0.747827585	-0.327398533 Hartree
25	C2 Ryd(3p)	0.001049212	0.487180164 Hartree
26	C2 Ryd(3d)	0.000826179	2.056560122 Hartree
27	C2 Ryd(3d)	0.001926249	1.952109025 Hartree
28	C2 Ryd(3d)	0.000615243	1.708177850 Hartree
29	C2 Ryd(3d)	0.001579074	2.091020024 Hartree
30	C2 Ryd(3d)	0.000669001	1.849487156 Hartree
31	O3 Cor(1s)	1.999997576	-19.457156867 Hartree
32	O3 Val(2s)	1.709212310	-1.033072762 Hartree
33	O3 Ryd(3s)	0.001676437	1.422875260 Hartree
34	O3 Ryd(4s)	0.000015365	3.469465498 Hartree
35	O3 Val(2p)	1.644828832	-0.560225073 Hartree
36	O3 Ryd(3p)	0.001567212	0.853100578 Hartree
37	O3 Val(2p)	1.718254546	-0.583291588 Hartree
38	O3 Ryd(3p)	0.000910618	0.920341739 Hartree
39	O3 Val(2p)	1.476245262	-0.557854683 Hartree
40	O3 Ryd(3p)	0.001377271	0.852039125 Hartree
41	O3 Ryd(3d)	0.001606000	1.720484884 Hartree
42	O3 Ryd(3d)	0.001713349	1.785087462 Hartree
43	O3 Ryd(3d)	0.001952653	1.739318701 Hartree
44	O3 Ryd(3d)	0.002532265	1.877531600 Hartree
45	O3 Ryd(3d)	0.002194205	2.097250133 Hartree
46	H4 Val(1s)	0.447329190	-0.068617759 Hartree
47	H4 Ryd(2s)	0.000737793	0.445091242 Hartree
48	C5 Cor(1s)	1.999994286	-10.389040286 Hartree
49	C5 Val(2s)	1.116812259	-0.399373557 Hartree
50	C5 Ryd(3s)	0.000448147	1.083929318 Hartree
51	C5 Ryd(4s)	0.000023567	4.047654154 Hartree
52	C5 Val(2p)	1.237593392	-0.295776163 Hartree
53	C5 Ryd(3p)	0.003032860	0.449522038 Hartree
54	C5 Val(2p)	1.096670024	-0.270744305 Hartree
55	C5 Ryd(3p)	0.002131345	0.394095425 Hartree
56	C5 Val(2p)	1.286129846	-0.302066548 Hartree
57	C5 Ryd(3p)	0.000718387	0.456931924 Hartree
58	C5 Ryd(3d)	0.001190557	1.995175015 Hartree
59	C5 Ryd(3d)	0.001437523	1.955636576 Hartree
60	C5 Ryd(3d)	0.000167358	1.607364739 Hartree
61	C5 Ryd(3d)	0.000405561	1.817894673 Hartree
62	C5 Ryd(3d)	0.001145649	1.885480911 Hartree
63	H6 Val(1s)	0.689116149	-0.078113540 Hartree
64	H6 Ryd(2s)	0.000464393	0.487853516 Hartree
65	H7 Val(1s)	0.732353616	-0.089246076 Hartree
66	H7 Ryd(2s)	0.000646506	0.485884937 Hartree
67	H8 Val(1s)	0.708113320	-0.068579527 Hartree
68	H8 Ryd(2s)	0.000580875	0.486393458 Hartree
69	C9 Cor(1s)	1.999994226	-10.377910089 Hartree
70	C9 Val(2s)	1.115750133	-0.386680909 Hartree
71	C9 Ryd(3s)	0.000512081	1.094567223 Hartree
72	C9 Ryd(4s)	0.000024231	4.060233606 Hartree
73	C9 Val(2p)	1.212490829	-0.278771889 Hartree
74	C9 Ryd(3p)	0.003144749	0.444540508 Hartree
75	C9 Val(2p)	1.122605256	-0.263643940 Hartree
76	C9 Ryd(3p)	0.002426188	0.413438221 Hartree
77	C9 Val(2p)	1.273945498	-0.288555039 Hartree
78	C9 Ryd(3p)	0.001242277	0.473104804 Hartree
79	C9 Ryd(3d)	0.001252321	2.018037794 Hartree
80	C9 Ryd(3d)	0.001444502	1.980749466 Hartree
81	C9 Ryd(3d)	0.000202874	1.623032136 Hartree
82	C9 Ryd(3d)	0.000316199	1.821171145 Hartree
83	C9 Ryd(3d)	0.001125607	1.884609531 Hartree
84	H10 Val(1s)	0.715768128	-0.062007369 Hartree
85	H10 Ryd(2s)	0.000636368	0.496744168 Hartree
86	H11 Val(1s)	0.698708325	-0.075860527 Hartree
87	H11 Ryd(2s)	0.000432526	0.497797061 Hartree
88	H12 Val(1s)	0.711844531	-0.059559276 Hartree
89	H12 Ryd(2s)	0.000513335	0.496960812 Hartree
90	H13 Val(1s)	0.731186559	-0.103645079 Hartree
91	H13 Ryd(2s)	0.000592555	0.413777465 Hartree
92	H14 Val(1s)	0.718176756	-0.083878575 Hartree
93	H14 Ryd(2s)	0.000607443	0.416895674 Hartree

Natural Hybrid Orbitals

Display Range		- / 93
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993712	-10.475945309 Hartree
2	CR(1)C2 s(100.00%)	1.999994155	-10.500023610 Hartree
3	CR(1)O3 s(100.00%)	1.999997576	-19.457156867 Hartree
4	CR(1)C5 s(100.00%)	1.999994286	-10.389040286 Hartree
5	CR(1)C9 s(100.00%)	1.999994226	-10.377910089 Hartree
6	LP(1)O3 s(47.50%)p1.10(52.41%)d0.00(0.09%)	1.988789552	-0.785782286 Hartree
7	BD(1)C1(C2) 1s(27.70%)p2.61(72.17%)d0.00(0.13%)	0.979312420	-0.296444024 Hartree
8	BD(1)C2(C1) 2s(27.83%)p2.59(72.08%)d0.00(0.09%)	1.027619043	-0.320811033 Hartree
9	BD(1)C1(O3) 1s(11.75%)p7.49(87.95%)d0.03(0.31%)	0.566829522	-0.287857742 Hartree
10	BD(1)O3(C1) 3s(18.40%)p4.43(81.45%)d0.01(0.14%)	1.435864563	-0.636815664 Hartree
11	BD(1)C1(H13) 1s(30.28%)p2.30(69.62%)d0.00(0.09%)	1.269534065	-0.372770355 Hartree
12	BD(1)H13(C1) 13s(100.00%)	0.731183751	-0.102524212 Hartree
13	BD(1)C1(H14) 1s(30.24%)p2.30(69.67%)d0.00(0.09%)	1.281462408	-0.368064208 Hartree
14	BD(1)H14(C1) 14s(100.00%)	0.718173354	-0.082616238 Hartree
15	BD(1)C2(O3) 2s(3.84%)p24.94(95.86%)d0.08(0.30%)	0.529636063	-0.318392010 Hartree
16	BD(1)O3(C2) 3s(11.02%)p8.06(88.82%)d0.01(0.15%)	1.583608776	-0.614157902 Hartree
17	BD(1)C2(C5) 2s(33.98%)p1.94(65.97%)d0.00(0.05%)	1.055796645	-0.321910433 Hartree
18	BD(1)C5(C2) 5s(27.56%)p2.62(72.35%)d0.00(0.08%)	0.948044903	-0.266075052 Hartree
19	BD(1)C2(C9) 2s(34.29%)p1.91(65.66%)d0.00(0.05%)	1.064469029	-0.318072437 Hartree
20	BD(1)C9(C2) 9s(27.38%)p2.65(72.54%)d0.00(0.08%)	0.937290482	-0.252521343 Hartree
21	BD(1)O3(H4) 3s(23.02%)p3.34(76.79%)d0.01(0.19%)	1.552152606	-0.701945926 Hartree
22	BD(1)H4(O3) 4s(100.00%)	0.447324999	-0.066548588 Hartree
23	BD(1)C5(H6) 5s(22.96%)p3.35(76.95%)d0.00(0.09%)	1.263367674	-0.328925860 Hartree
24	BD(1)H6(C5) 6s(100.00%)	0.689115953	-0.077799650 Hartree
25	BD(1)C5(H7) 5s(24.79%)p3.03(75.12%)d0.00(0.09%)	1.256515854	-0.326280411 Hartree
26	BD(1)H7(C5) 7s(100.00%)	0.732353503	-0.089017557 Hartree
27	BD(1)C5(H8) 5s(24.66%)p3.05(75.26%)d0.00(0.08%)	1.275978889	-0.325828033 Hartree
28	BD(1)H8(C5) 8s(100.00%)	0.708112873	-0.068109635 Hartree
29	BD(1)C9(H10) 9s(25.05%)p2.99(74.87%)d0.00(0.08%)	1.269760201	-0.313215973 Hartree
30	BD(1)H10(C9) 10s(100.00%)	0.715768035	-0.061796794 Hartree
31	BD(1)C9(H11) 9s(22.82%)p3.38(77.08%)d0.00(0.09%)	1.251925505	-0.316750824 Hartree
32	BD(1)H11(C9) 11s(100.00%)	0.698708311	-0.075776390 Hartree
33	BD(1)C9(H12) 9s(24.74%)p3.04(75.18%)d0.00(0.08%)	1.272657653	-0.313549951 Hartree
34	BD(1)H12(C9) 12s(100.00%)	0.711844319	-0.059236562 Hartree
35	RY(1)C1 s(0.16%)p99.99(91.73%)d50.61(8.11%)	0.003972992	0.847767318 Hartree
36	RY(2)C1 s(1.87%)p23.45(43.87%)d29.01(54.26%)	0.001796230	1.070693928 Hartree
37	RY(3)C1 s(6.03%)p3.56(21.47%)d12.02(72.49%)	0.000723450	1.345568256 Hartree
38	RY(4)C1 s(2.67%)p12.96(34.55%)d23.55(62.79%)	0.000671661	1.340481172 Hartree
39	RY(5)C1 s(36.01%)p1.45(52.06%)d0.33(11.92%)	0.000161975	0.814409862 Hartree
40	RY(6)C1 s(28.23%)p0.93(26.23%)d1.61(45.54%)	0.000031684	1.192723647 Hartree
41	RY(7)C1 s(0.50%)p10.61(5.36%)d99.99(94.14%)	0.000025218	1.708402691 Hartree
42	RY(8)C1 s(41.59%)p0.35(14.73%)d1.05(43.68%)	0.000010643	2.097480085 Hartree
43	RY(9)C1 s(9.46%)p0.19(1.76%)d9.38(88.78%)	0.000003293	1.882198404 Hartree
44	RY(10)C1 s(73.51%)p0.12(8.84%)d0.24(17.65%)	0.000000394	3.164893170 Hartree
45	RY(1)C2 s(2.06%)p44.87(92.65%)d2.56(5.29%)	0.003911349	0.774590255 Hartree
46	RY(2)C2 s(1.71%)p54.86(93.60%)d2.75(4.69%)	0.002752027	0.771041672 Hartree
47	RY(3)C2 s(2.21%)p15.82(34.94%)d28.47(62.85%)	0.001979661	1.443297788 Hartree
48	RY(4)C2 s(18.27%)p1.01(18.45%)d3.46(63.28%)	0.001041574	1.500904584 Hartree
49	RY(5)C2 s(27.49%)p0.20(5.56%)d2.44(66.96%)	0.000729107	1.590933895 Hartree
50	RY(6)C2 s(21.37%)p0.06(1.21%)d3.62(77.41%)	0.000516442	1.524413391 Hartree
51	RY(7)C2 s(0.16%)p34.55(5.52%)d99.99(94.32%)	0.000371759	1.888846627 Hartree
52	RY(8)C2 s(27.65%)p1.02(28.34%)d1.59(44.01%)	0.000294566	1.652595768 Hartree
53	RY(9)C2 s(21.46%)p0.94(20.10%)d2.72(58.44%)	0.000081843	2.155779518 Hartree
54	RY(10)C2 s(77.67%)p0.00(0.07%)d0.29(22.26%)	0.000007065	3.337144440 Hartree
55	RY(1)O3 s(49.64%)p0.74(36.82%)d0.27(13.54%)	0.001923350	1.152724125 Hartree
56	RY(2)O3 s(0.30%)p99.99(80.83%)d62.73(18.87%)	0.000951943	0.942738865 Hartree
57	RY(3)O3 s(8.85%)p8.74(77.38%)d1.56(13.77%)	0.000460907	0.955122778 Hartree
58	RY(4)O3 s(34.85%)p0.44(15.36%)d1.43(49.78%)	0.000255364	1.732237963 Hartree
59	RY(5)O3 s(0.38%)p7.83(2.96%)d99.99(96.66%)	0.000060550	1.642082496 Hartree
60	RY(6)O3 s(0.81%)p38.82(31.26%)d84.37(67.94%)	0.000009054	1.507506789 Hartree
61	RY(7)O3 s(47.12%)p0.12(5.58%)d1.00(47.30%)	0.000007116	2.508948617 Hartree
62	RY(8)O3 s(2.57%)p7.42(19.07%)d30.49(78.36%)	0.000001147	1.757048730 Hartree
63	RY(9)O3 s(49.72%)p0.07(3.51%)d0.94(46.76%)	0.000000905	2.621459523 Hartree
64	RY(10)O3 s(5.81%)p4.78(27.75%)d11.43(66.43%)	0.000000492	1.921882766 Hartree
65	RY(1)H4 s(100.00%)	0.000741984	0.443022070 Hartree
66	RY(1)C5 s(0.33%)p99.99(95.13%)d13.81(4.54%)	0.003246486	0.587804445 Hartree
67	RY(2)C5 s(24.46%)p2.14(52.42%)d0.95(23.12%)	0.000346380	0.969187171 Hartree
68	RY(3)C5 s(25.31%)p1.36(34.31%)d1.60(40.38%)	0.000241443	1.207144778 Hartree
69	RY(4)C5 s(21.98%)p2.57(56.50%)d0.98(21.51%)	0.000091555	1.059262267 Hartree
70	RY(5)C5 s(16.08%)p2.81(45.16%)d2.41(38.76%)	0.000042365	1.295204735 Hartree
71	RY(6)C5 s(16.83%)p0.18(3.06%)d4.76(80.11%)	0.000016724	2.135327983 Hartree
72	RY(7)C5 s(6.38%)p0.37(2.33%)d14.31(91.29%)	0.000009573	1.655718894 Hartree
73	RY(8)C5 s(8.48%)p0.37(3.16%)d10.43(88.36%)	0.000003157	1.984359720 Hartree
74	RY(9)C5 s(67.01%)p0.08(5.69%)d0.41(27.30%)	0.000000488	3.028073814 Hartree
75	RY(10)C5 s(13.16%)p0.19(2.55%)d6.41(84.29%)	0.000000982	1.750749749 Hartree
76	RY(1)H6 s(100.00%)	0.000464590	0.487539626 Hartree
77	RY(1)H7 s(100.00%)	0.000646620	0.485656418 Hartree
78	RY(1)H8 s(100.00%)	0.000581322	0.485923566 Hartree
79	RY(1)C9 s(0.21%)p99.99(95.82%)d18.88(3.97%)	0.003419551	0.581375331 Hartree
80	RY(2)C9 s(0.01%)p99.99(88.53%)d99.99(11.46%)	0.000877129	0.677237573 Hartree
81	RY(3)C9 s(34.76%)p1.72(59.82%)d0.16(5.42%)	0.000376131	0.729801372 Hartree
82	RY(4)C9 s(42.68%)p0.52(22.08%)d0.83(35.24%)	0.000093139	1.569921220 Hartree
83	RY(5)C9 s(9.08%)p2.19(19.88%)d7.82(71.04%)	0.000051390	1.626074280 Hartree
84	RY(6)C9 s(2.67%)p0.98(2.62%)d35.44(94.71%)	0.000016689	1.736235357 Hartree
85	RY(7)C9 s(24.90%)p0.13(3.34%)d2.88(71.76%)	0.000011145	2.095588023 Hartree
86	RY(8)C9 s(15.07%)p0.04(0.60%)d5.60(84.33%)	0.000002399	2.136027229 Hartree
87	RY(9)C9 s(24.35%)p0.06(1.44%)d3.05(74.21%)	0.000000526	2.382958469 Hartree
88	RY(10)C9 s(46.27%)p0.13(6.20%)d1.03(47.53%)	0.000000805	2.256651892 Hartree
89	RY(1)H10 s(100.00%)	0.000636461	0.496533594 Hartree
90	RY(1)H11 s(100.00%)	0.000432541	0.497712923 Hartree
91	RY(1)H12 s(100.00%)	0.000513547	0.496638098 Hartree
92	RY(1)H13 s(100.00%)	0.000595362	0.412656598 Hartree
93	RY(1)H14 s(100.00%)	0.000610845	0.415633337 Hartree

Natural Bond Orbitals

Display Range		- / 93
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	137	1.999993712	-10.475945309 Hartree
2	CR(1)C2	138	1.999994155	-10.500023610 Hartree
3	CR(1)O3	139	1.999997576	-19.457156867 Hartree
4	CR(1)C5	140	1.999994286	-10.389040286 Hartree
5	CR(1)C9	141	1.999994226	-10.377910089 Hartree
6	LP(1)O3	142	1.988789552	-0.785782286 Hartree
7	BD(1)C1-C2	143, 144	1.984809346	-0.793839754 Hartree
8	BD(1)C1-O3	145, 146	1.979602352	-0.872219862 Hartree
9	BD(1)C1-H13	147, 148	1.990886143	-0.732684617 Hartree
10	BD(1)C1-H14	149, 150	1.988643380	-0.723234483 Hartree
11	BD(1)C2-O3	151, 152	1.965058498	-0.737899489 Hartree
12	BD(1)C2-C5	153, 154	1.987293352	-0.786787336 Hartree
13	BD(1)C2-C9	155, 156	1.985842528	-0.779854069 Hartree
14	BD(1)O3-H4	157, 158	1.993454744	-0.952217003 Hartree
15	BD(1)C5-H6	159, 160	1.946835318	-0.662444987 Hartree
16	BD(1)C5-H7	161, 162	1.984393733	-0.674368688 Hartree
17	BD(1)C5-H8	163, 164	1.978235674	-0.665922146 Hartree
18	BD(1)C9-H10	165, 166	1.981616287	-0.658198145 Hartree
19	BD(1)C9-H11	167, 168	1.945970043	-0.653604663 Hartree
20	BD(1)C9-H12	169, 170	1.979069959	-0.655306002 Hartree
21	BD*(1)C1-C2		0.022122117	0.176584697 Hartree
22	BD*(1)C1-O3		0.023091734	-0.052453545 Hartree
23	BD*(1)C1-H13		0.009831674	0.257390050 Hartree
24	BD*(1)C1-H14		0.010992381	0.272554037 Hartree
25	BD*(1)C2-O3		0.148186342	-0.194650422 Hartree
26	BD*(1)C2-C5		0.016548196	0.198801851 Hartree
27	BD*(1)C2-C9		0.015916984	0.209260289 Hartree
28	BD*(1)O3-H4		0.006022861	0.183722490 Hartree
29	BD*(1)C5-H6		0.005648309	0.255719478 Hartree
30	BD*(1)C5-H7		0.004475624	0.259070720 Hartree
31	BD*(1)C5-H8		0.005856088	0.271984478 Hartree
32	BD*(1)C9-H10		0.003911949	0.283185378 Hartree
33	BD*(1)C9-H11		0.004663772	0.261077449 Hartree
34	BD*(1)C9-H12		0.005432013	0.282519488 Hartree
35	RY(1)C1	171	0.003972992	0.847767318 Hartree
36	RY(2)C1	172	0.001796230	1.070693928 Hartree
37	RY(3)C1	173	0.000723450	1.345568256 Hartree
38	RY(4)C1	174	0.000671661	1.340481172 Hartree
39	RY(5)C1	175	0.000161975	0.814409862 Hartree
40	RY(6)C1	176	0.000031684	1.192723647 Hartree
41	RY(7)C1	177	0.000025218	1.708402691 Hartree
42	RY(8)C1	178	0.000010643	2.097480085 Hartree
43	RY(9)C1	179	0.000003293	1.882198404 Hartree
44	RY(10)C1	180	0.000000394	3.164893170 Hartree
45	RY(1)C2	181	0.003911349	0.774590255 Hartree
46	RY(2)C2	182	0.002752027	0.771041672 Hartree
47	RY(3)C2	183	0.001979661	1.443297788 Hartree
48	RY(4)C2	184	0.001041574	1.500904584 Hartree
49	RY(5)C2	185	0.000729107	1.590933895 Hartree
50	RY(6)C2	186	0.000516442	1.524413391 Hartree
51	RY(7)C2	187	0.000371759	1.888846627 Hartree
52	RY(8)C2	188	0.000294566	1.652595768 Hartree
53	RY(9)C2	189	0.000081843	2.155779518 Hartree
54	RY(10)C2	190	0.000007065	3.337144440 Hartree
55	RY(1)O3	191	0.001923350	1.152724125 Hartree
56	RY(2)O3	192	0.000951943	0.942738865 Hartree
57	RY(3)O3	193	0.000460907	0.955122778 Hartree
58	RY(4)O3	194	0.000255364	1.732237963 Hartree
59	RY(5)O3	195	0.000060550	1.642082496 Hartree
60	RY(6)O3	196	0.000009054	1.507506789 Hartree
61	RY(7)O3	197	0.000007116	2.508948617 Hartree
62	RY(8)O3	198	0.000001147	1.757048730 Hartree
63	RY(9)O3	199	0.000000905	2.621459523 Hartree
64	RY(10)O3	200	0.000000492	1.921882766 Hartree
65	RY(1)H4	201	0.000741984	0.443022070 Hartree
66	RY(1)C5	202	0.003246486	0.587804445 Hartree
67	RY(2)C5	203	0.000346380	0.969187171 Hartree
68	RY(3)C5	204	0.000241443	1.207144778 Hartree
69	RY(4)C5	205	0.000091555	1.059262267 Hartree
70	RY(5)C5	206	0.000042365	1.295204735 Hartree
71	RY(6)C5	207	0.000016724	2.135327983 Hartree
72	RY(7)C5	208	0.000009573	1.655718894 Hartree
73	RY(8)C5	209	0.000003157	1.984359720 Hartree
74	RY(9)C5	210	0.000000488	3.028073814 Hartree
75	RY(10)C5	211	0.000000982	1.750749749 Hartree
76	RY(1)H6	212	0.000464590	0.487539626 Hartree
77	RY(1)H7	213	0.000646620	0.485656418 Hartree
78	RY(1)H8	214	0.000581322	0.485923566 Hartree
79	RY(1)C9	215	0.003419551	0.581375331 Hartree
80	RY(2)C9	216	0.000877129	0.677237573 Hartree
81	RY(3)C9	217	0.000376131	0.729801372 Hartree
82	RY(4)C9	218	0.000093139	1.569921220 Hartree
83	RY(5)C9	219	0.000051390	1.626074280 Hartree
84	RY(6)C9	220	0.000016689	1.736235357 Hartree
85	RY(7)C9	221	0.000011145	2.095588023 Hartree
86	RY(8)C9	222	0.000002399	2.136027229 Hartree
87	RY(9)C9	223	0.000000526	2.382958469 Hartree
88	RY(10)C9	224	0.000000805	2.256651892 Hartree
89	RY(1)H10	225	0.000636461	0.496533594 Hartree
90	RY(1)H11	226	0.000432541	0.497712923 Hartree
91	RY(1)H12	227	0.000513547	0.496638098 Hartree
92	RY(1)H13	228	0.000595362	0.412656598 Hartree
93	RY(1)H14	229	0.000610845	0.415633337 Hartree

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