WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C4H10O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-233.670971206 Hartree
Dipole Moment	1.5120 Debye
Server	batch (203341)
CPU time	9.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.436929
2	C	0.303427
3	C	-0.449437
4	H	0.127649
5	H	0.153978
6	H	0.140159
7	C	-0.449437
8	H	0.127649
9	H	0.140159
10	H	0.153978
11	O	-0.631987
12	H	0.380582
13	H	0.151918
14	H	0.136374
15	H	0.151918

Molecular Orbitals

Display Range		- / 95
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.13290 Hartree
2	-	2	-10.23852 Hartree
3	-	2	-10.17342 Hartree
4	-	2	-10.17342 Hartree
5	-	2	-10.16827 Hartree
6	-	2	-1.00755 Hartree
7	-	2	-0.78177 Hartree
8	-	2	-0.68764 Hartree
9	-	2	-0.68649 Hartree
10	-	2	-0.56263 Hartree
11	-	2	-0.48300 Hartree
12	-	2	-0.44609 Hartree
13	-	2	-0.44341 Hartree
14	-	2	-0.40776 Hartree
15	-	2	-0.39429 Hartree
16	-	2	-0.37620 Hartree
17	-	2	-0.36426 Hartree
18	-	2	-0.34854 Hartree
19	-	2	-0.34338 Hartree
20	-	2	-0.31226 Hartree
21	-	2	-0.25931 Hartree
22	-	0	0.06603 Hartree
23	-	0	0.11354 Hartree
24	-	0	0.12948 Hartree
25	-	0	0.15292 Hartree
26	-	0	0.15996 Hartree
27	-	0	0.16105 Hartree
28	-	0	0.16731 Hartree
29	-	0	0.19491 Hartree
30	-	0	0.20056 Hartree
31	-	0	0.21755 Hartree
32	-	0	0.22471 Hartree
33	-	0	0.24386 Hartree
34	-	0	0.25810 Hartree
35	-	0	0.25883 Hartree
36	-	0	0.50510 Hartree
37	-	0	0.50630 Hartree
38	-	0	0.55511 Hartree
39	-	0	0.57008 Hartree
40	-	0	0.57590 Hartree
41	-	0	0.61332 Hartree
42	-	0	0.65390 Hartree
43	-	0	0.68914 Hartree
44	-	0	0.70248 Hartree
45	-	0	0.73745 Hartree
46	-	0	0.74038 Hartree
47	-	0	0.84074 Hartree
48	-	0	0.85885 Hartree
49	-	0	0.88153 Hartree
50	-	0	0.89264 Hartree
51	-	0	0.90001 Hartree
52	-	0	0.90292 Hartree
53	-	0	0.91030 Hartree
54	-	0	0.93490 Hartree
55	-	0	0.93853 Hartree
56	-	0	0.96239 Hartree
57	-	0	0.97816 Hartree
58	-	0	0.98545 Hartree
59	-	0	1.03773 Hartree
60	-	0	1.06076 Hartree
61	-	0	1.18213 Hartree
62	-	0	1.36961 Hartree
63	-	0	1.39041 Hartree
64	-	0	1.42025 Hartree
65	-	0	1.44257 Hartree
66	-	0	1.58063 Hartree
67	-	0	1.72652 Hartree
68	-	0	1.74585 Hartree
69	-	0	1.75519 Hartree
70	-	0	1.76872 Hartree
71	-	0	1.83671 Hartree
72	-	0	1.86540 Hartree
73	-	0	1.89330 Hartree
74	-	0	1.92294 Hartree
75	-	0	2.08721 Hartree
76	-	0	2.10060 Hartree
77	-	0	2.14797 Hartree
78	-	0	2.21697 Hartree
79	-	0	2.21961 Hartree
80	-	0	2.22376 Hartree
81	-	0	2.25255 Hartree
82	-	0	2.26548 Hartree
83	-	0	2.29137 Hartree
84	-	0	2.35537 Hartree
85	-	0	2.43188 Hartree
86	-	0	2.59766 Hartree
87	-	0	2.62969 Hartree
88	-	0	2.71535 Hartree
89	-	0	2.72564 Hartree
90	-	0	2.90843 Hartree
91	-	0	3.76996 Hartree
92	-	0	4.18031 Hartree
93	-	0	4.30081 Hartree
94	-	0	4.31450 Hartree
95	-	0	4.62642 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.68671
2	C	0.28422
3	C	-0.69753
4	H	0.22234
5	H	0.23898
6	H	0.23219
7	C	-0.69753
8	H	0.22234
9	H	0.23219
10	H	0.23898
11	O	-0.75975
12	H	0.46403
13	H	0.23858
14	H	0.22909
15	H	0.23858

Natural Atomic Orbitals

Display Range		- / 95
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999322476	-10.033084494 Hartree
2	C1 Val(2S)	1.099859022	-0.247460905 Hartree
3	C1 Ryd(3S)	0.000701210	1.302876842 Hartree
4	C1 Ryd(4S)	0.000017438	4.235584034 Hartree
5	C1 Val(2p)	1.084232395	-0.068664798 Hartree
6	C1 Ryd(3p)	0.001420096	0.563085302 Hartree
7	C1 Val(2p)	1.239814032	-0.072438680 Hartree
8	C1 Ryd(3p)	0.002395840	0.713441017 Hartree
9	C1 Val(2p)	1.253428304	-0.075343697 Hartree
10	C1 Ryd(3p)	0.002211572	0.719287773 Hartree
11	C1 Ryd(3d)	0.000605434	2.023567220 Hartree
12	C1 Ryd(3d)	0.000525673	1.983162791 Hartree
13	C1 Ryd(3d)	0.000783254	2.117958126 Hartree
14	C1 Ryd(3d)	0.000665613	2.179466224 Hartree
15	C1 Ryd(3d)	0.000725738	2.120331953 Hartree
16	C2 Cor(1S)	1.999062398	-10.110171857 Hartree
17	C2 Val(2S)	0.892175561	-0.199324323 Hartree
18	C2 Ryd(3S)	0.001029668	1.416319306 Hartree
19	C2 Ryd(4S)	0.000052181	4.430537621 Hartree
20	C2 Val(2p)	1.005424945	-0.078839797 Hartree
21	C2 Ryd(3p)	0.002470288	0.770920061 Hartree
22	C2 Val(2p)	0.765497231	-0.050221835 Hartree
23	C2 Ryd(3p)	0.007136707	0.798134448 Hartree
24	C2 Val(2p)	1.032760937	-0.074073406 Hartree
25	C2 Ryd(3p)	0.003368413	0.796881787 Hartree
26	C2 Ryd(3d)	0.001335328	2.114731179 Hartree
27	C2 Ryd(3d)	0.000747273	2.067945045 Hartree
28	C2 Ryd(3d)	0.001795728	2.202429396 Hartree
29	C2 Ryd(3d)	0.001788528	2.294195144 Hartree
30	C2 Ryd(3d)	0.001138949	2.247885075 Hartree
31	C3 Cor(1S)	1.999337215	-10.038661850 Hartree
32	C3 Val(2S)	1.104301701	-0.254665987 Hartree
33	C3 Ryd(3S)	0.000567490	1.301731499 Hartree
34	C3 Ryd(4S)	0.000015120	4.209654911 Hartree
35	C3 Val(2p)	1.222409383	-0.080392859 Hartree
36	C3 Ryd(3p)	0.002133912	0.700568186 Hartree
37	C3 Val(2p)	1.212401562	-0.078220464 Hartree
38	C3 Ryd(3p)	0.001665295	0.655849551 Hartree
39	C3 Val(2p)	1.149699716	-0.077483336 Hartree
40	C3 Ryd(3p)	0.001663887	0.611418416 Hartree
41	C3 Ryd(3d)	0.000373578	1.994704205 Hartree
42	C3 Ryd(3d)	0.000327017	1.960325230 Hartree
43	C3 Ryd(3d)	0.000635246	2.126151979 Hartree
44	C3 Ryd(3d)	0.001039520	2.159546009 Hartree
45	C3 Ryd(3d)	0.000962037	2.140645045 Hartree
46	H4 Val(1S)	0.776429516	0.076030934 Hartree
47	H4 Ryd(2S)	0.001228035	0.662940559 Hartree
48	H5 Val(1S)	0.759618921	0.095357257 Hartree
49	H5 Ryd(2S)	0.001397142	0.663831212 Hartree
50	H6 Val(1S)	0.766769866	0.083717798 Hartree
51	H6 Ryd(2S)	0.001043934	0.660729580 Hartree
52	C7 Cor(1S)	1.999337215	-10.038661850 Hartree
53	C7 Val(2S)	1.104301701	-0.254665987 Hartree
54	C7 Ryd(3S)	0.000567490	1.301731499 Hartree
55	C7 Ryd(4S)	0.000015120	4.209654911 Hartree
56	C7 Val(2p)	1.222409383	-0.080392859 Hartree
57	C7 Ryd(3p)	0.002133912	0.700568186 Hartree
58	C7 Val(2p)	1.212401562	-0.078220464 Hartree
59	C7 Ryd(3p)	0.001665295	0.655849551 Hartree
60	C7 Val(2p)	1.149699716	-0.077483336 Hartree
61	C7 Ryd(3p)	0.001663887	0.611418416 Hartree
62	C7 Ryd(3d)	0.000373578	1.994704205 Hartree
63	C7 Ryd(3d)	0.000327017	1.960325230 Hartree
64	C7 Ryd(3d)	0.000635246	2.126151979 Hartree
65	C7 Ryd(3d)	0.001039520	2.159546009 Hartree
66	C7 Ryd(3d)	0.000962037	2.140645045 Hartree
67	H8 Val(1S)	0.776429516	0.076030934 Hartree
68	H8 Ryd(2S)	0.001228035	0.662940559 Hartree
69	H9 Val(1S)	0.766769866	0.083717798 Hartree
70	H9 Ryd(2S)	0.001043934	0.660729580 Hartree
71	H10 Val(1S)	0.759618921	0.095357257 Hartree
72	H10 Ryd(2S)	0.001397142	0.663831212 Hartree
73	O11 Cor(1S)	1.999804795	-18.931139634 Hartree
74	O11 Val(2S)	1.684266686	-0.867802273 Hartree
75	O11 Ryd(3S)	0.001420122	1.491411346 Hartree
76	O11 Ryd(4S)	0.000014811	3.646649618 Hartree
77	O11 Val(2p)	1.514493145	-0.258842244 Hartree
78	O11 Ryd(3p)	0.001748149	1.246225980 Hartree
79	O11 Val(2p)	1.591823655	-0.277562401 Hartree
80	O11 Ryd(3p)	0.001497819	1.065195141 Hartree
81	O11 Val(2p)	1.956666021	-0.274076652 Hartree
82	O11 Ryd(3p)	0.001994301	1.045806178 Hartree
83	O11 Ryd(3d)	0.001364529	2.148263168 Hartree
84	O11 Ryd(3d)	0.000718412	1.842964298 Hartree
85	O11 Ryd(3d)	0.001200127	2.029901312 Hartree
86	O11 Ryd(3d)	0.001747746	2.472936942 Hartree
87	O11 Ryd(3d)	0.000986639	2.252782204 Hartree
88	H12 Val(1S)	0.534268894	0.139303684 Hartree
89	H12 Ryd(2S)	0.001705834	0.652419635 Hartree
90	H13 Val(1S)	0.760178243	0.099281464 Hartree
91	H13 Ryd(2S)	0.001239792	0.670149216 Hartree
92	H14 Val(1S)	0.770221919	0.086224410 Hartree
93	H14 Ryd(2S)	0.000687910	0.667344970 Hartree
94	H15 Val(1S)	0.760178243	0.099281464 Hartree
95	H15 Ryd(2S)	0.001239792	0.670149216 Hartree

Natural Hybrid Orbitals

Display Range		- / 95
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.44%)p2.51(71.51%)d0.00(0.04%)	0.990878378	-0.094031755 Hartree
2	BD(1)C2(C1) 2s(26.90%)p2.72(73.05%)d0.00(0.05%)	1.011026045	-0.106675316 Hartree
3	BD(1)C1(H13) 1s(23.95%)p3.17(75.99%)d0.00(0.06%)	1.234820825	-0.118442360 Hartree
4	BD(1)H13(C1) 13s(100.00%)	0.760177369	0.099906110 Hartree
5	BD(1)C1(H14) 1s(23.61%)p3.23(76.32%)d0.00(0.06%)	1.220708230	-0.118575385 Hartree
6	BD(1)H14(C1) 14s(100.00%)	0.770221899	0.086130732 Hartree
7	BD(1)C1(H15) 1s(23.95%)p3.17(75.99%)d0.00(0.06%)	1.234820825	-0.118442360 Hartree
8	BD(1)H15(C1) 15s(100.00%)	0.760177369	0.099906110 Hartree
9	BD(1)C2(C3) 2s(27.11%)p2.69(72.84%)d0.00(0.05%)	1.005785672	-0.109107659 Hartree
10	BD(1)C3(C2) 3s(28.73%)p2.48(71.23%)d0.00(0.04%)	1.010931069	-0.102653640 Hartree
11	BD(1)C2(C7) 2s(27.11%)p2.69(72.84%)d0.00(0.05%)	1.005785672	-0.109107659 Hartree
12	BD(1)C7(C2) 7s(28.73%)p2.48(71.23%)d0.00(0.04%)	1.010931069	-0.102653640 Hartree
13	BD(1)C2(O11) 2s(18.86%)p4.29(80.90%)d0.01(0.24%)	0.676877725	-0.063738190 Hartree
14	BD(1)O11(C2) 11s(31.53%)p2.17(68.39%)d0.00(0.08%)	1.355026239	-0.429988728 Hartree
15	BD(1)C3(H4) 3s(23.36%)p3.28(76.58%)d0.00(0.07%)	1.218919018	-0.125070943 Hartree
16	BD(1)H4(C3) 4s(100.00%)	0.776428970	0.076512214 Hartree
17	BD(1)C3(H5) 3s(23.99%)p3.17(75.95%)d0.00(0.06%)	1.235901324	-0.123791115 Hartree
18	BD(1)H5(C3) 5s(100.00%)	0.759618021	0.095992212 Hartree
19	BD(1)C3(H6) 3s(23.87%)p3.19(76.07%)d0.00(0.06%)	1.226951108	-0.125637064 Hartree
20	BD(1)H6(C3) 6s(100.00%)	0.766769140	0.084281361 Hartree
21	BD(1)C7(H8) 7s(23.36%)p3.28(76.58%)d0.00(0.07%)	1.218919018	-0.125070943 Hartree
22	BD(1)H8(C7) 8s(100.00%)	0.776428970	0.076512214 Hartree
23	BD(1)C7(H9) 7s(23.87%)p3.19(76.07%)d0.00(0.06%)	1.226951108	-0.125637064 Hartree
24	BD(1)H9(C7) 9s(100.00%)	0.766769140	0.084281361 Hartree
25	BD(1)C7(H10) 7s(23.99%)p3.17(75.95%)d0.00(0.06%)	1.235901324	-0.123791115 Hartree
26	BD(1)H10(C7) 10s(100.00%)	0.759618021	0.095992212 Hartree
27	BD(1)O11(H12) 11s(19.55%)p4.11(80.34%)d0.01(0.11%)	1.463005073	-0.391019224 Hartree
28	BD(1)H12(O11) 12s(100.00%)	0.534258890	0.142141511 Hartree
29	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999324234	-10.032863978 Hartree
30	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999066833	-10.110199890 Hartree
31	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999338645	-10.038538518 Hartree
32	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999338645	-10.038538518 Hartree
33	CR(1)O11 s(100.00%)p0.00(0.00%)	1.999805703	-18.931416663 Hartree
34	LP(1)O11 s(48.92%)p1.04(51.03%)d0.00(0.06%)	1.979198212	-0.581506741 Hartree
35	LP(2)O11 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.958732328	-0.275688055 Hartree
36	RY*(1)C1 s(2.70%)p34.41(92.74%)d1.69(4.56%)	0.002478993	0.813922115 Hartree
37	RY*(2)C1 s(0.00%)p1.00(87.25%)d0.15(12.75%)	0.002329937	0.928700617 Hartree
38	RY*(3)C1 s(54.72%)p0.80(43.94%)d0.02(1.35%)	0.001051040	1.013605766 Hartree
39	RY*(4)C1 s(25.41%)p1.65(41.84%)d1.29(32.75%)	0.000184496	1.282072741 Hartree
40	RY*(5)C1 s(25.50%)p0.58(14.88%)d2.34(59.62%)	0.000053378	2.091821358 Hartree
41	RY*(6)C1 s(0.00%)p1.00(11.14%)d7.97(88.86%)	0.000017462	1.842077263 Hartree
42	RY*(7)C1 s(0.00%)p1.00(1.69%)d58.19(98.31%)	0.000013457	2.045666139 Hartree
43	RY*(8)C1 s(3.20%)p1.16(3.70%)d29.11(93.11%)	0.000013737	2.031938737 Hartree
44	RY*(9)C1 s(0.94%)p0.55(0.52%)d99.99(98.54%)	0.000012621	2.112513184 Hartree
45	RY*(10)C1 s(87.58%)p0.03(2.50%)d0.11(9.93%)	0.000000483	3.781806625 Hartree
46	RY*(1)C2 s(6.92%)p13.14(91.00%)d0.30(2.07%)	0.007117252	0.855495696 Hartree
47	RY*(2)C2 s(0.00%)p1.00(87.59%)d0.14(12.41%)	0.003687285	0.933902800 Hartree
48	RY*(3)C2 s(0.57%)p99.99(94.04%)d9.46(5.39%)	0.002196647	0.846793464 Hartree
49	RY*(4)C2 s(0.00%)p1.00(10.86%)d8.21(89.14%)	0.001329495	2.041071757 Hartree
50	RY*(5)C2 s(3.33%)p1.22(4.04%)d27.84(92.63%)	0.001058163	2.102254270 Hartree
51	RY*(6)C2 s(2.55%)p1.20(3.04%)d37.08(94.41%)	0.000752691	2.259803173 Hartree
52	RY*(7)C2 s(0.00%)p1.00(1.61%)d60.93(98.39%)	0.000442737	2.088610535 Hartree
53	RY*(8)C2 s(0.95%)p1.79(1.71%)d99.99(97.34%)	0.000432595	2.127631796 Hartree
54	RY*(9)C2 s(86.22%)p0.07(6.32%)d0.09(7.46%)	0.000191665	1.468713953 Hartree
55	RY*(10)C2 s(99.49%)p0.00(0.14%)d0.00(0.37%)	0.000033657	4.401899112 Hartree
56	RY*(1)C3 s(1.05%)p84.13(88.10%)d10.37(10.86%)	0.002327881	0.899612396 Hartree
57	RY*(2)C3 s(8.63%)p10.12(87.32%)d0.47(4.06%)	0.002083172	0.837788284 Hartree
58	RY*(3)C3 s(44.16%)p1.21(53.31%)d0.06(2.52%)	0.000724388	0.928288089 Hartree
59	RY*(4)C3 s(2.28%)p3.11(7.10%)d39.72(90.62%)	0.000217788	1.977287957 Hartree
60	RY*(5)C3 s(46.28%)p1.03(47.82%)d0.13(5.90%)	0.000094925	1.231130484 Hartree
61	RY*(6)C3 s(0.34%)p5.76(1.94%)d99.99(97.73%)	0.000009790	1.932613271 Hartree
62	RY*(7)C3 s(0.06%)p49.15(3.17%)d99.99(96.77%)	0.000012713	1.931231021 Hartree
63	RY*(8)C3 s(0.24%)p4.52(1.08%)d99.99(98.68%)	0.000010286	2.134058858 Hartree
64	RY*(9)C3 s(1.32%)p5.97(7.85%)d69.07(90.83%)	0.000009973	2.033818266 Hartree
65	RY*(10)C3 s(95.70%)p0.03(2.49%)d0.02(1.81%)	0.000000597	3.941033190 Hartree
66	RY*(1)H4 s(100.00%)	0.001228580	0.662459279 Hartree
67	RY*(1)H5 s(100.00%)	0.001398043	0.663196257 Hartree
68	RY*(1)H6 s(100.00%)	0.001044660	0.660166017 Hartree
69	RY*(1)C7 s(1.05%)p84.13(88.10%)d10.37(10.86%)	0.002327881	0.899612396 Hartree
70	RY*(2)C7 s(8.63%)p10.12(87.32%)d0.47(4.06%)	0.002083172	0.837788284 Hartree
71	RY*(3)C7 s(44.16%)p1.21(53.31%)d0.06(2.52%)	0.000724388	0.928288089 Hartree
72	RY*(4)C7 s(2.28%)p3.11(7.10%)d39.72(90.62%)	0.000217788	1.977287957 Hartree
73	RY*(5)C7 s(46.28%)p1.03(47.82%)d0.13(5.90%)	0.000094925	1.231130484 Hartree
74	RY*(6)C7 s(0.34%)p5.76(1.94%)d99.99(97.73%)	0.000009790	1.932613271 Hartree
75	RY*(7)C7 s(0.06%)p49.15(3.17%)d99.99(96.77%)	0.000012713	1.931231021 Hartree
76	RY*(8)C7 s(0.24%)p4.52(1.08%)d99.99(98.68%)	0.000010286	2.134058858 Hartree
77	RY*(9)C7 s(1.32%)p5.97(7.85%)d69.07(90.83%)	0.000009973	2.033818266 Hartree
78	RY*(10)C7 s(95.70%)p0.03(2.49%)d0.02(1.81%)	0.000000597	3.941033189 Hartree
79	RY*(1)H8 s(100.00%)	0.001228580	0.662459279 Hartree
80	RY*(1)H9 s(100.00%)	0.001044660	0.660166017 Hartree
81	RY*(1)H10 s(100.00%)	0.001398043	0.663196257 Hartree
82	RY*(1)O11 s(0.00%)p1.00(91.76%)d0.09(8.24%)	0.001823929	1.076168367 Hartree
83	RY*(2)O11 s(24.50%)p2.47(60.59%)d0.61(14.91%)	0.001586933	1.308504538 Hartree
84	RY*(3)O11 s(54.76%)p0.74(40.38%)d0.09(4.86%)	0.000479388	1.576144510 Hartree
85	RY*(4)O11 s(11.55%)p3.78(43.68%)d3.88(44.77%)	0.000037348	1.827284503 Hartree
86	RY*(5)O11 s(10.91%)p2.03(22.09%)d6.14(67.00%)	0.000013389	2.027524977 Hartree
87	RY*(6)O11 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000015323	1.844303492 Hartree
88	RY*(7)O11 s(6.35%)p2.74(17.39%)d12.02(76.27%)	0.000014092	1.879557014 Hartree
89	RY*(8)O11 s(0.00%)p1.00(8.21%)d11.18(91.79%)	0.000007280	1.999811332 Hartree
90	RY*(9)O11 s(3.74%)p4.30(16.08%)d21.43(80.18%)	0.000000969	2.085020035 Hartree
91	RY*(10)O11 s(88.19%)p0.00(0.04%)d0.13(11.78%)	0.000000749	3.618013626 Hartree
92	RY*(1)H12 s(100.00%)	0.001715837	0.649581807 Hartree
93	RY*(1)H13 s(100.00%)	0.001240666	0.669524569 Hartree
94	RY*(1)H14 s(100.00%)	0.000687930	0.667438648 Hartree
95	RY*(1)H15 s(100.00%)	0.001240666	0.669524569 Hartree

Natural Bond Orbitals

Display Range		- / 95
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	483, 484	1.976491344	-0.589620290 Hartree
2	BD(1)C1-H13	485, 486	1.988711359	-0.483407668 Hartree
3	BD(1)C1-H14	487, 488	1.986134574	-0.488343595 Hartree
4	BD(1)C1-H15	489, 490	1.988711359	-0.483407668 Hartree
5	BD(1)C2-C3	491, 492	1.984158708	-0.592596916 Hartree
6	BD(1)C2-C7	493, 494	1.984158708	-0.592596916 Hartree
7	BD(1)C2-O11	495, 496	1.990124718	-0.794213190 Hartree
8	BD(1)C3-H4	497, 498	1.988782569	-0.492587924 Hartree
9	BD(1)C3-H5	499, 500	1.989257015	-0.488650842 Hartree
10	BD(1)C3-H6	501, 502	1.986080541	-0.492718185 Hartree
11	BD(1)C7-H8	503, 504	1.988782569	-0.492587924 Hartree
12	BD(1)C7-H9	505, 506	1.986080541	-0.492718185 Hartree
13	BD(1)C7-H10	507, 508	1.989257015	-0.488650842 Hartree
14	BD(1)O11-H12	509, 510	1.989025299	-0.686227249 Hartree
15	CR(1)C1	511	1.999324234	-10.032863978 Hartree
16	CR(1)C2	512	1.999066833	-10.110199890 Hartree
17	CR(1)C3	513	1.999338645	-10.038538518 Hartree
18	CR(1)C7	514	1.999338645	-10.038538518 Hartree
19	CR(1)O11	515	1.999805703	-18.931416663 Hartree
20	LP(1)O11	516	1.979198212	-0.581506741 Hartree
21	LP(2)O11	517	1.958732328	-0.275688055 Hartree
22	RY*(1)C1	518	0.002478993	0.813922115 Hartree
23	RY*(2)C1	519	0.002329937	0.928700617 Hartree
24	RY*(3)C1	520	0.001051040	1.013605766 Hartree
25	RY*(4)C1	521	0.000184496	1.282072741 Hartree
26	RY*(5)C1	522	0.000053378	2.091821358 Hartree
27	RY*(6)C1	523	0.000017462	1.842077263 Hartree
28	RY*(7)C1	524	0.000013457	2.045666139 Hartree
29	RY*(8)C1	525	0.000013737	2.031938737 Hartree
30	RY*(9)C1	526	0.000012621	2.112513184 Hartree
31	RY*(10)C1	527	0.000000483	3.781806625 Hartree
32	RY*(1)C2	528	0.007117252	0.855495696 Hartree
33	RY*(2)C2	529	0.003687285	0.933902800 Hartree
34	RY*(3)C2	530	0.002196647	0.846793464 Hartree
35	RY*(4)C2	531	0.001329495	2.041071757 Hartree
36	RY*(5)C2	532	0.001058163	2.102254270 Hartree
37	RY*(6)C2	533	0.000752691	2.259803173 Hartree
38	RY*(7)C2	534	0.000442737	2.088610535 Hartree
39	RY*(8)C2	535	0.000432595	2.127631796 Hartree
40	RY*(9)C2	536	0.000191665	1.468713953 Hartree
41	RY*(10)C2	537	0.000033657	4.401899112 Hartree
42	RY*(1)C3	538	0.002327881	0.899612396 Hartree
43	RY*(2)C3	539	0.002083172	0.837788284 Hartree
44	RY*(3)C3	540	0.000724388	0.928288089 Hartree
45	RY*(4)C3	541	0.000217788	1.977287957 Hartree
46	RY*(5)C3	542	0.000094925	1.231130484 Hartree
47	RY*(6)C3	543	0.000009790	1.932613271 Hartree
48	RY*(7)C3	544	0.000012713	1.931231021 Hartree
49	RY*(8)C3	545	0.000010286	2.134058858 Hartree
50	RY*(9)C3	546	0.000009973	2.033818266 Hartree
51	RY*(10)C3	547	0.000000597	3.941033190 Hartree
52	RY*(1)H4	548	0.001228580	0.662459279 Hartree
53	RY*(1)H5	549	0.001398043	0.663196257 Hartree
54	RY*(1)H6	550	0.001044660	0.660166017 Hartree
55	RY*(1)C7	551	0.002327881	0.899612396 Hartree
56	RY*(2)C7	552	0.002083172	0.837788284 Hartree
57	RY*(3)C7	553	0.000724388	0.928288089 Hartree
58	RY*(4)C7	554	0.000217788	1.977287957 Hartree
59	RY*(5)C7	555	0.000094925	1.231130484 Hartree
60	RY*(6)C7	556	0.000009790	1.932613271 Hartree
61	RY*(7)C7	557	0.000012713	1.931231021 Hartree
62	RY*(8)C7	558	0.000010286	2.134058858 Hartree
63	RY*(9)C7	559	0.000009973	2.033818266 Hartree
64	RY*(10)C7	560	0.000000597	3.941033189 Hartree
65	RY*(1)H8	561	0.001228580	0.662459279 Hartree
66	RY*(1)H9	562	0.001044660	0.660166017 Hartree
67	RY*(1)H10	563	0.001398043	0.663196257 Hartree
68	RY*(1)O11	564	0.001823929	1.076168367 Hartree
69	RY*(2)O11	565	0.001586933	1.308504538 Hartree
70	RY*(3)O11	566	0.000479388	1.576144510 Hartree
71	RY*(4)O11	567	0.000037348	1.827284503 Hartree
72	RY*(5)O11	568	0.000013389	2.027524977 Hartree
73	RY*(6)O11	569	0.000015323	1.844303492 Hartree
74	RY*(7)O11	570	0.000014092	1.879557014 Hartree
75	RY*(8)O11	571	0.000007280	1.999811332 Hartree
76	RY*(9)O11	572	0.000000969	2.085020035 Hartree
77	RY*(10)O11	573	0.000000749	3.618013626 Hartree
78	RY*(1)H12	574	0.001715837	0.649581807 Hartree
79	RY*(1)H13	575	0.001240666	0.669524569 Hartree
80	RY*(1)H14	576	0.000687930	0.667438648 Hartree
81	RY*(1)H15	577	0.001240666	0.669524569 Hartree
82	BD*(1)C1-C2		0.025413079	0.388913219 Hartree
83	BD*(1)C1-H13		0.006286835	0.464871419 Hartree
84	BD*(1)C1-H14		0.004795554	0.455898942 Hartree
85	BD*(1)C1-H15		0.006286835	0.464871419 Hartree
86	BD*(1)C2-C3		0.032558033	0.380835617 Hartree
87	BD*(1)C2-C7		0.032558033	0.380835617 Hartree
88	BD*(1)C2-O11		0.041779246	0.300486272 Hartree
89	BD*(1)C3-H4		0.006565418	0.444029195 Hartree
90	BD*(1)C3-H5		0.006262330	0.460851939 Hartree
91	BD*(1)C3-H6		0.007639707	0.451362482 Hartree
92	BD*(1)C7-H8		0.006565418	0.444029195 Hartree
93	BD*(1)C7-H9		0.007639707	0.451362482 Hartree
94	BD*(1)C7-H10		0.006262330	0.460851939 Hartree
95	BD*(1)O11-H12		0.008238665	0.437349537 Hartree

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