WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	CO2
Symmetry	D*H
Basis	CC-pVTZ
RM062X Energy	-188.591598864 Hartree
Dipole Moment	0.0000 Debye
Server	chem344 (2214313)
CPU time	7.4 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.451620
2	O	-0.225810
3	O	-0.225810

Molecular Orbitals

Display Range		- / 90
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGU	2	-19.71041 Hartree
2	SGG	2	-19.71035 Hartree
3	SGG	2	-10.73677 Hartree
4	SGG	2	-1.29807 Hartree
5	SGU	2	-1.24935 Hartree
6	SGG	2	-0.66397 Hartree
7	SGU	2	-0.61386 Hartree
8	PIU	2	-0.61177 Hartree
9	PIU	2	-0.61177 Hartree
10	PIG	2	-0.45152 Hartree
11	PIG	2	-0.45152 Hartree
12	SGG	0	0.08456 Hartree
13	PIU	0	0.08490 Hartree
14	PIU	0	0.08490 Hartree
15	SGU	0	0.26254 Hartree
16	PIU	0	0.29113 Hartree
17	PIU	0	0.29113 Hartree
18	SGG	0	0.39843 Hartree
19	SGU	0	0.54905 Hartree
20	PIG	0	0.59168 Hartree
21	PIG	0	0.59168 Hartree
22	SGG	0	0.60312 Hartree
23	DLTG	0	0.62195 Hartree
24	DLTG	0	0.62195 Hartree
25	PIU	0	0.79987 Hartree
26	PIU	0	0.79987 Hartree
27	PIG	0	1.04578 Hartree
28	PIG	0	1.04578 Hartree
29	SGU	0	1.05641 Hartree
30	SGG	0	1.12005 Hartree
31	SGU	0	1.27790 Hartree
32	DLTU	0	1.43213 Hartree
33	DLTU	0	1.43213 Hartree
34	DLTG	0	1.70702 Hartree
35	DLTG	0	1.70703 Hartree
36	SGG	0	1.75768 Hartree
37	PIU	0	1.89815 Hartree
38	PIU	0	1.89815 Hartree
39	SGU	0	1.96077 Hartree
40	PIU	0	2.05166 Hartree
41	PIU	0	2.05166 Hartree
42	PIG	0	2.17642 Hartree
43	PIG	0	2.17642 Hartree
44	SGG	0	2.50557 Hartree
45	SGU	0	2.57330 Hartree
46	PHIU	0	2.59682 Hartree
47	PHIU	0	2.59682 Hartree
48	DLTG	0	2.84982 Hartree
49	DLTG	0	2.84986 Hartree
50	DLTU	0	2.94070 Hartree
51	DLTU	0	2.94074 Hartree
52	PIG	0	3.03726 Hartree
53	PIG	0	3.03726 Hartree
54	PIU	0	3.50236 Hartree
55	PIU	0	3.50236 Hartree
56	SGG	0	3.58465 Hartree
57	SGG	0	4.05697 Hartree
58	PIG	0	4.05741 Hartree
59	PIG	0	4.05741 Hartree
60	PIU	0	4.24213 Hartree
61	PIU	0	4.24213 Hartree
62	SGU	0	4.59895 Hartree
63	SGU	0	5.03262 Hartree
64	PHIG	0	5.08394 Hartree
65	PHIG	0	5.08394 Hartree
66	PHIU	0	5.15391 Hartree
67	PHIU	0	5.15391 Hartree
68	DLTG	0	5.20383 Hartree
69	DLTG	0	5.20383 Hartree
70	DLTU	0	5.79816 Hartree
71	DLTU	0	5.79821 Hartree
72	SGU	0	5.94796 Hartree
73	PIG	0	6.14133 Hartree
74	PIG	0	6.14133 Hartree
75	DLTG	0	6.27826 Hartree
76	DLTG	0	6.27833 Hartree
77	DLTU	0	6.29146 Hartree
78	DLTU	0	6.29156 Hartree
79	PIU	0	6.52427 Hartree
80	PIU	0	6.52427 Hartree
81	SGG	0	6.61556 Hartree
82	SGG	0	6.85786 Hartree
83	PIG	0	6.94794 Hartree
84	PIG	0	6.94794 Hartree
85	SGU	0	7.29959 Hartree
86	PIU	0	7.37542 Hartree
87	PIU	0	7.37542 Hartree
88	SGG	0	7.64317 Hartree
89	SGG	0	13.24644 Hartree
90	SGU	0	14.59729 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	1.02735
2	O	-0.51368
3	O	-0.51368

Natural Atomic Orbitals

Display Range		- / 90
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999678522	-10.616105590 Hartree
2	C1 Val(2S)	0.687649972	-0.132312587 Hartree
3	C1 Ryd(4S)	0.000584739	2.770201454 Hartree
4	C1 Ryd(3S)	0.000000032	1.789026079 Hartree
5	C1 Val(2p)	0.736331646	-0.143373756 Hartree
6	C1 Ryd(3p)	0.000426057	0.937836303 Hartree
7	C1 Ryd(4p)	0.000039113	1.419558020 Hartree
8	C1 Val(2p)	0.736331646	-0.143373756 Hartree
9	C1 Ryd(3p)	0.000426057	0.937836303 Hartree
10	C1 Ryd(4p)	0.000039113	1.419558020 Hartree
11	C1 Val(2p)	0.783394736	0.103313025 Hartree
12	C1 Ryd(3p)	0.021542757	1.268808559 Hartree
13	C1 Ryd(4p)	0.000184877	3.871153962 Hartree
14	C1 Ryd(4d)	0.000000000	2.105860855 Hartree
15	C1 Ryd(3d)	0.000000000	1.749848546 Hartree
16	C1 Ryd(4d)	0.002499660	3.633486829 Hartree
17	C1 Ryd(3d)	0.000000519	2.429686857 Hartree
18	C1 Ryd(4d)	0.002499660	3.633486829 Hartree
19	C1 Ryd(3d)	0.000000519	2.429686857 Hartree
20	C1 Ryd(4d)	0.000000000	2.105836937 Hartree
21	C1 Ryd(3d)	0.000000000	1.749845487 Hartree
22	C1 Ryd(4d)	0.000351915	7.886039743 Hartree
23	C1 Ryd(3d)	0.000291093	3.632905682 Hartree
24	C1 Ryd(4f)	0.000079870	6.734257563 Hartree
25	C1 Ryd(4f)	0.000147932	4.766577844 Hartree
26	C1 Ryd(4f)	0.000147932	4.766577844 Hartree
27	C1 Ryd(4f)	0.000000000	3.285026648 Hartree
28	C1 Ryd(4f)	0.000000000	3.285068191 Hartree
29	C1 Ryd(4f)	0.000000000	2.628177888 Hartree
30	C1 Ryd(4f)	0.000000000	2.628177888 Hartree
31	O2 Cor(1S)	1.999731716	-19.403795045 Hartree
32	O2 Val(2S)	1.716392260	-1.087057133 Hartree
33	O2 Ryd(3S)	0.000191205	2.633464942 Hartree
34	O2 Ryd(4S)	0.000018550	8.373348094 Hartree
35	O2 Val(2p)	1.619826543	-0.389074052 Hartree
36	O2 Ryd(3p)	0.001253977	0.858148816 Hartree
37	O2 Ryd(4p)	0.000021291	3.911631783 Hartree
38	O2 Val(2p)	1.619826543	-0.389074052 Hartree
39	O2 Ryd(3p)	0.001253977	0.858148816 Hartree
40	O2 Ryd(4p)	0.000021291	3.911631783 Hartree
41	O2 Val(2p)	1.523622781	-0.405467912 Hartree
42	O2 Ryd(3p)	0.001087880	0.963778527 Hartree
43	O2 Ryd(4p)	0.000168844	5.167033621 Hartree
44	O2 Ryd(3d)	0.000000000	1.499991449 Hartree
45	O2 Ryd(4d)	0.000000000	6.137410911 Hartree
46	O2 Ryd(3d)	0.008661973	1.696870978 Hartree
47	O2 Ryd(4d)	0.000115383	6.380866652 Hartree
48	O2 Ryd(3d)	0.008661973	1.696870978 Hartree
49	O2 Ryd(4d)	0.000115383	6.380866652 Hartree
50	O2 Ryd(3d)	0.000000000	1.499989693 Hartree
51	O2 Ryd(4d)	0.000000000	6.137463138 Hartree
52	O2 Ryd(3d)	0.011502535	2.158200262 Hartree
53	O2 Ryd(4d)	0.000052347	6.738357744 Hartree
54	O2 Ryd(4f)	0.000352626	6.032325090 Hartree
55	O2 Ryd(4f)	0.000398370	5.871872962 Hartree
56	O2 Ryd(4f)	0.000398370	5.871872962 Hartree
57	O2 Ryd(4f)	0.000000000	5.353945023 Hartree
58	O2 Ryd(4f)	0.000000000	5.353931631 Hartree
59	O2 Ryd(4f)	0.000000000	5.103245162 Hartree
60	O2 Ryd(4f)	0.000000000	5.103245162 Hartree
61	O3 Cor(1S)	1.999731716	-19.403795045 Hartree
62	O3 Val(2S)	1.716392260	-1.087057133 Hartree
63	O3 Ryd(3S)	0.000191205	2.633464941 Hartree
64	O3 Ryd(4S)	0.000018550	8.373348095 Hartree
65	O3 Val(2p)	1.619826543	-0.389074052 Hartree
66	O3 Ryd(3p)	0.001253977	0.858148816 Hartree
67	O3 Ryd(4p)	0.000021291	3.911631783 Hartree
68	O3 Val(2p)	1.619826543	-0.389074052 Hartree
69	O3 Ryd(3p)	0.001253977	0.858148816 Hartree
70	O3 Ryd(4p)	0.000021291	3.911631783 Hartree
71	O3 Val(2p)	1.523622781	-0.405467912 Hartree
72	O3 Ryd(3p)	0.001087880	0.963778527 Hartree
73	O3 Ryd(4p)	0.000168844	5.167033621 Hartree
74	O3 Ryd(3d)	0.000000000	1.499991449 Hartree
75	O3 Ryd(4d)	0.000000000	6.137410911 Hartree
76	O3 Ryd(3d)	0.008661973	1.696870978 Hartree
77	O3 Ryd(4d)	0.000115383	6.380866652 Hartree
78	O3 Ryd(3d)	0.008661973	1.696870978 Hartree
79	O3 Ryd(4d)	0.000115383	6.380866652 Hartree
80	O3 Ryd(3d)	0.000000000	1.499989693 Hartree
81	O3 Ryd(4d)	0.000000000	6.137463138 Hartree
82	O3 Ryd(3d)	0.011502535	2.158200262 Hartree
83	O3 Ryd(4d)	0.000052347	6.738357744 Hartree
84	O3 Ryd(4f)	0.000352626	6.032325090 Hartree
85	O3 Ryd(4f)	0.000398370	5.871872962 Hartree
86	O3 Ryd(4f)	0.000398370	5.871872962 Hartree
87	O3 Ryd(4f)	0.000000000	5.353945023 Hartree
88	O3 Ryd(4f)	0.000000000	5.353931631 Hartree
89	O3 Ryd(4f)	0.000000000	5.103245162 Hartree
90	O3 Ryd(4f)	0.000000000	5.103245162 Hartree

Natural Hybrid Orbitals

Display Range		- / 90
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(O2) 1s(49.97%)p1.00(50.00%)d0.00(0.03%)	0.736515007	0.002314450 Hartree
2	BD(1)O2(C1)	1.277871514	-0.561184942 Hartree
3	BD(2)C1(O2) 1s(0.00%)p1.00(99.77%)d0.00(0.21%)	0.735374013	-0.139939056 Hartree
4	BD(2)O2(C1)	1.628622161	-0.394054408 Hartree
5	BD(3)C1(O2) 1s(0.00%)p1.00(99.77%)d0.00(0.21%)	0.735374013	-0.139939056 Hartree
6	BD(3)O2(C1)	1.628622161	-0.394054408 Hartree
7	BD(1)C1(O3) 1s(49.97%)p1.00(50.00%)d0.00(0.03%)	0.736515007	0.002314450 Hartree
8	BD(1)O3(C1)	1.277871514	-0.561184942 Hartree
9	CR(1)C1 s(100.00%)	1.999678516	-10.616189273 Hartree
10	CR(1)O2 s(100.00%)p0.00(0.00%)	1.999729365	-19.405732473 Hartree
11	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999729365	-19.405732473 Hartree
12	LP(1)O2 s(63.13%)p0.58(36.78%)d0.00(0.09%)	1.975077035	-0.925420956 Hartree
13	LP(1)O3 s(63.13%)p0.58(36.78%)d0.00(0.09%)	1.975077035	-0.925420956 Hartree
14	LP(2)O3 s(0.00%)p1.00(99.46%)d0.01(0.52%)	1.628706395	-0.394131054 Hartree
15	LP(3)O3 s(0.00%)p1.00(99.46%)d0.01(0.52%)	1.628706395	-0.394131054 Hartree
16	RY*(1)C1 s(0.00%)p1.00(99.95%)d0.00(0.00%)	0.020154028	1.292106894 Hartree
17	RY*(2)C1 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.004070914	3.609268504 Hartree
18	RY*(3)C1 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.004070914	3.609268504 Hartree
19	RY*(4)C1 s(68.93%)p0.00(0.00%)d0.45(31.07%)	0.000849745	6.101596479 Hartree
20	RY*(5)C1 s(29.47%)p0.00(0.00%)d2.39(70.53%)	0.000026110	4.827560955 Hartree
21	RY*(6)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000010087	3.825495587 Hartree
22	RY*(7)C1 s(99.91%)p0.00(0.00%)d0.00(0.09%)	0.000000000	1.764150594 Hartree
23	RY*(8)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.942803454 Hartree
24	RY*(9)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.105860855 Hartree
25	RY*(10)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.749848546 Hartree
26	RY*(11)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.419367344 Hartree
27	RY*(12)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.445852418 Hartree
28	RY*(13)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.942803454 Hartree
29	RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.445852418 Hartree
30	RY*(15)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.105836937 Hartree
31	RY*(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.749845487 Hartree
32	RY*(17)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.419367344 Hartree
33	RY*(18)C1 s(1.74%)p0.00(0.00%)d56.54(98.26%)	0.000000112	3.374334367 Hartree
34	RY*(19)C1 s(0.00%)p1.00(0.05%)d0.00(0.00%)	0.000009899	6.733603389 Hartree
35	RY*(20)C1 s(0.00%)p1.00(0.02%)d0.00(0.00%)	0.000000000	4.766419434 Hartree
36	RY*(21)C1 s(0.00%)p1.00(0.02%)d0.00(0.00%)	0.000000000	4.766419434 Hartree
37	RY*(22)C1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	3.285026648 Hartree
38	RY*(23)C1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	3.285068191 Hartree
39	RY*(24)C1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	2.628177888 Hartree
40	RY*(25)C1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	2.628177888 Hartree
41	RY*(1)O2 s(0.00%)p1.00(75.45%)d0.32(23.79%)	0.001655375	1.568789099 Hartree
42	RY*(2)O2 s(0.00%)p1.00(75.45%)d0.32(23.79%)	0.001655375	1.568789099 Hartree
43	RY*(3)O2 s(18.45%)p2.43(44.84%)d1.99(36.68%)	0.000296982	1.722239657 Hartree
44	RY*(4)O2 s(49.92%)p0.89(44.25%)d0.06(3.09%)	0.000106639	5.718730161 Hartree
45	RY*(5)O2 s(31.94%)p1.06(33.73%)d0.48(15.37%)	0.000036109	4.461687304 Hartree
46	RY*(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	3.716420594 Hartree
47	RY*(7)O2 s(11.34%)p4.18(47.43%)d3.51(39.74%)	0.000001606	2.196265518 Hartree
48	RY*(8)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	3.716420594 Hartree
49	RY*(9)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.499991449 Hartree
50	RY*(10)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.137410911 Hartree
51	RY*(11)O2 s(0.00%)p1.00(18.61%)d4.37(81.39%)	0.000000000	1.482640454 Hartree
52	RY*(12)O2 s(0.00%)p1.00(5.84%)d16.12(94.16%)	0.000000000	6.121941704 Hartree
53	RY*(13)O2 s(0.00%)p1.00(18.61%)d4.37(81.39%)	0.000000000	1.482640454 Hartree
54	RY*(14)O2 s(0.00%)p1.00(5.84%)d16.12(94.16%)	0.000000000	6.121941704 Hartree
55	RY*(15)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.499989693 Hartree
56	RY*(16)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.137463138 Hartree
57	RY*(17)O2 s(70.93%)p0.38(27.03%)d0.03(1.97%)	0.000000822	6.241179545 Hartree
58	RY*(18)O2 s(4.31%)p0.25(1.09%)d21.82(94.15%)	0.000000334	6.399754364 Hartree
59	RY*(19)O2 s(13.22%)p0.18(2.39%)d0.62(8.16%)	0.000000337	5.322670012 Hartree
60	RY*(20)O2 s(0.00%)p1.00(0.60%)d0.31(0.18%)	0.000000000	5.834579696 Hartree
61	RY*(21)O2 s(0.00%)p1.00(0.60%)d0.31(0.18%)	0.000000000	5.834579696 Hartree
62	RY*(22)O2 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	5.353945023 Hartree
63	RY*(23)O2 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	5.353931631 Hartree
64	RY*(24)O2 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	5.103245162 Hartree
65	RY*(25)O2 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	5.103245162 Hartree
66	RY*(1)O3 s(0.00%)p1.00(75.49%)d0.31(23.75%)	0.001571141	1.568865745 Hartree
67	RY*(2)O3 s(0.00%)p1.00(75.49%)d0.31(23.75%)	0.001571141	1.568865745 Hartree
68	RY*(3)O3 s(18.45%)p2.43(44.84%)d1.99(36.68%)	0.000296982	1.722239657 Hartree
69	RY*(4)O3 s(49.92%)p0.89(44.25%)d0.06(3.09%)	0.000106639	5.718730161 Hartree
70	RY*(5)O3 s(31.94%)p1.06(33.73%)d0.48(15.37%)	0.000036109	4.461687299 Hartree
71	RY*(6)O3 s(0.00%)p1.00(100.00%)	0.000000000	3.716475945 Hartree
72	RY*(7)O3 s(11.31%)p4.19(47.43%)d3.52(39.79%)	0.000001608	2.196177262 Hartree
73	RY*(8)O3 s(70.93%)p0.38(27.04%)d0.03(1.97%)	0.000000822	6.241437320 Hartree
74	RY*(9)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.499991449 Hartree
75	RY*(10)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.137410911 Hartree
76	RY*(11)O3 s(0.00%)p1.00(18.87%)d4.30(81.13%)	0.000000000	1.438817145 Hartree
77	RY*(12)O3 s(0.00%)p1.00(5.90%)d15.95(94.10%)	0.000000000	6.104852568 Hartree
78	RY*(13)O3 s(0.00%)p1.00(18.61%)d4.37(81.39%)	0.000000000	1.482356014 Hartree
79	RY*(14)O3 s(0.00%)p1.00(5.84%)d16.13(94.16%)	0.000000000	6.121934605 Hartree
80	RY*(15)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.499989693 Hartree
81	RY*(16)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.137463138 Hartree
82	RY*(17)O3 s(0.00%)p1.00(99.68%)d0.00(0.31%)	0.000000000	3.770430799 Hartree
83	RY*(18)O3 s(4.32%)p0.25(1.09%)d21.78(94.14%)	0.000000335	6.399591381 Hartree
84	RY*(19)O3 s(13.24%)p0.18(2.38%)d0.61(8.11%)	0.000000334	5.322663481 Hartree
85	RY*(20)O3 s(0.00%)p1.00(0.60%)d0.33(0.19%)	0.000000000	5.841481937 Hartree
86	RY*(21)O3 s(0.00%)p1.00(0.59%)d0.32(0.19%)	0.000000000	5.834815885 Hartree
87	RY*(22)O3 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	5.353945023 Hartree
88	RY*(23)O3 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	5.353931631 Hartree
89	RY*(24)O3 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	5.103245162 Hartree
90	RY*(25)O3 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	5.103245162 Hartree

Natural Bond Orbitals

Display Range		- / 90
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-O2	310, 311	1.998552474	-1.318006507 Hartree
2	BD(2)C1-O2	312, 313	1.998428859	-0.548064504 Hartree
3	BD(3)C1-O2	314, 315	1.998428859	-0.548064504 Hartree
4	BD(1)C1-O3	316, 317	1.998552474	-1.318006507 Hartree
5	CR(1)C1	318	1.999678516	-10.616189273 Hartree
6	CR(1)O2	319	1.999729364	-19.405732463 Hartree
7	CR(1)O3	320	1.999729365	-19.405732473 Hartree
8	LP(1)O2	321	1.975077034	-0.925420956 Hartree
9	LP(1)O3	322	1.975077035	-0.925420956 Hartree
10	LP(2)O3	323	1.628706395	-0.394131054 Hartree
11	LP(3)O3	324	1.628706395	-0.394131054 Hartree
12	RY*(1)C1	325	0.020154028	1.292106894 Hartree
13	RY*(2)C1	326	0.004070914	3.609268504 Hartree
14	RY*(3)C1	327	0.004070914	3.609268504 Hartree
15	RY*(4)C1	328	0.000849745	6.101596479 Hartree
16	RY*(5)C1	329	0.000026110	4.827560955 Hartree
17	RY*(6)C1	330	0.000010087	3.825495587 Hartree
18	RY*(7)C1	331	0.000000000	1.764150594 Hartree
19	RY*(8)C1	332	0.000000000	0.942803454 Hartree
20	RY*(9)C1	333	0.000000000	2.105860855 Hartree
21	RY*(10)C1	334	0.000000000	1.749848546 Hartree
22	RY*(11)C1	335	0.000000000	1.419367344 Hartree
23	RY*(12)C1	336	0.000000000	2.445852418 Hartree
24	RY*(13)C1	337	0.000000000	0.942803454 Hartree
25	RY*(14)C1	338	0.000000000	2.445852418 Hartree
26	RY*(15)C1	339	0.000000000	2.105836937 Hartree
27	RY*(16)C1	340	0.000000000	1.749845487 Hartree
28	RY*(17)C1	341	0.000000000	1.419367344 Hartree
29	RY*(18)C1	342	0.000000112	3.374334367 Hartree
30	RY*(19)C1	343	0.000009899	6.733603389 Hartree
31	RY*(20)C1	344	0.000000000	4.766419434 Hartree
32	RY*(21)C1	345	0.000000000	4.766419434 Hartree
33	RY*(22)C1	346	0.000000000	3.285026648 Hartree
34	RY*(23)C1	347	0.000000000	3.285068191 Hartree
35	RY*(24)C1	348	0.000000000	2.628177888 Hartree
36	RY*(25)C1	349	0.000000000	2.628177888 Hartree
37	RY*(1)O2	350	0.001655375	1.568789099 Hartree
38	RY*(2)O2	351	0.001655375	1.568789099 Hartree
39	RY*(3)O2	352	0.000296982	1.722239657 Hartree
40	RY*(4)O2	353	0.000106639	5.718730161 Hartree
41	RY*(5)O2	354	0.000036109	4.461687304 Hartree
42	RY*(6)O2	355	0.000000000	3.716420594 Hartree
43	RY*(7)O2	356	0.000001606	2.196265518 Hartree
44	RY*(8)O2	357	0.000000000	3.716420594 Hartree
45	RY*(9)O2	358	0.000000000	1.499991449 Hartree
46	RY*(10)O2	359	0.000000000	6.137410911 Hartree
47	RY*(11)O2	360	0.000000000	1.482640454 Hartree
48	RY*(12)O2	361	0.000000000	6.121941704 Hartree
49	RY*(13)O2	362	0.000000000	1.482640454 Hartree
50	RY*(14)O2	363	0.000000000	6.121941704 Hartree
51	RY*(15)O2	364	0.000000000	1.499989693 Hartree
52	RY*(16)O2	365	0.000000000	6.137463138 Hartree
53	RY*(17)O2	366	0.000000822	6.241179545 Hartree
54	RY*(18)O2	367	0.000000334	6.399754364 Hartree
55	RY*(19)O2	368	0.000000337	5.322670012 Hartree
56	RY*(20)O2	369	0.000000000	5.834579696 Hartree
57	RY*(21)O2	370	0.000000000	5.834579696 Hartree
58	RY*(22)O2	371	0.000000000	5.353945023 Hartree
59	RY*(23)O2	372	0.000000000	5.353931631 Hartree
60	RY*(24)O2	373	0.000000000	5.103245162 Hartree
61	RY*(25)O2	374	0.000000000	5.103245162 Hartree
62	RY*(1)O3	375	0.001571141	1.568865745 Hartree
63	RY*(2)O3	376	0.001571141	1.568865745 Hartree
64	RY*(3)O3	377	0.000296982	1.722239657 Hartree
65	RY*(4)O3	378	0.000106639	5.718730161 Hartree
66	RY*(5)O3	379	0.000036109	4.461687299 Hartree
67	RY*(6)O3	380	0.000000000	3.716475945 Hartree
68	RY*(7)O3	381	0.000001608	2.196177262 Hartree
69	RY*(8)O3	382	0.000000822	6.241437320 Hartree
70	RY*(9)O3	383	0.000000000	1.499991449 Hartree
71	RY*(10)O3	384	0.000000000	6.137410911 Hartree
72	RY*(11)O3	385	0.000000000	1.438817145 Hartree
73	RY*(12)O3	386	0.000000000	6.104852568 Hartree
74	RY*(13)O3	387	0.000000000	1.482356014 Hartree
75	RY*(14)O3	388	0.000000000	6.121934605 Hartree
76	RY*(15)O3	389	0.000000000	1.499989693 Hartree
77	RY*(16)O3	390	0.000000000	6.137463138 Hartree
78	RY*(17)O3	391	0.000000000	3.770430799 Hartree
79	RY*(18)O3	392	0.000000335	6.399591381 Hartree
80	RY*(19)O3	393	0.000000334	5.322663481 Hartree
81	RY*(20)O3	394	0.000000000	5.841481937 Hartree
82	RY*(21)O3	395	0.000000000	5.834815885 Hartree
83	RY*(22)O3	396	0.000000000	5.353945023 Hartree
84	RY*(23)O3	397	0.000000000	5.353931631 Hartree
85	RY*(24)O3	398	0.000000000	5.103245162 Hartree
86	RY*(25)O3	399	0.000000000	5.103245162 Hartree
87	BD*(1)C1-O2		0.015834047	0.759136015 Hartree
88	BD*(2)C1-O2		0.365567315	0.014071040 Hartree
89	BD*(3)C1-O2		0.365567315	0.014071040 Hartree
90	BD*(1)C1-O3		0.015834047	0.759136015 Hartree

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