WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	ClH2O(1+)
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-536.265050873 Hartree
Dipole Moment	3.9006 Debye
Server	class (274688)
CPU time	4.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	300.3539244	10.01872850317
b	12.8528204	0.42872394075
c	12.5470069	0.41852310040

Atom	Symbol	Charge
1	O	-0.077303
2	H	0.391128
3	H	0.391128
4	Cl	0.295047

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-101.88946
2	-	2	-	-19.57576
3	-	2	-	-9.79692
4	-	2	-	-7.57024
5	-	2	-	-7.54794
6	-	2	-	-7.5475
7	-	2	-	-1.44688
8	-	2	-	-1.11109
9	-	2	-	-0.93986
10	-	2	-	-0.83896
11	-	2	-	-0.75933
12	-	2	-	-0.60582
13	-	2	-	-0.59138
14	-	0	-	-0.40983
15	-	0	-	-0.24638
16	-	0	-	-0.18451
17	-	0	-	-0.12619
18	-	0	-	-0.09829
19	-	0	-	-0.07566
20	-	0	-	-0.06958
21	-	0	-	-0.04801
22	-	0	-	-0.03837
23	-	0	-	-0.03565
24	-	0	-	0.05366
25	-	0	-	0.12757
26	-	0	-	0.16645
27	-	0	-	0.19
28	-	0	-	0.20155
29	-	0	-	0.20662
30	-	0	-	0.22455
31	-	0	-	0.24392
32	-	0	-	0.2509
33	-	0	-	0.27278
34	-	0	-	0.35307
35	-	0	-	0.61412
36	-	0	-	0.6683
37	-	0	-	0.67707
38	-	0	-	0.75211
39	-	0	-	0.85186
40	-	0	-	0.96815
41	-	0	-	1.07188
42	-	0	-	1.2829
43	-	0	-	1.29154
44	-	0	-	1.36427
45	-	0	-	1.53
46	-	0	-	1.66007
47	-	0	-	1.6808
48	-	0	-	1.90237
49	-	0	-	2.00301
50	-	0	-	2.01167
51	-	0	-	2.04637
52	-	0	-	2.05224
53	-	0	-	2.12517
54	-	0	-	2.15533
55	-	0	-	2.16535
56	-	0	-	2.21003
57	-	0	-	2.2527
58	-	0	-	2.4156
59	-	0	-	2.57997
60	-	0	-	2.58867
61	-	0	-	4.5611
62	-	0	-	4.90531
63	-	0	-	5.37481
64	-	0	-	6.43317
65	-	0	-	6.48191
66	-	0	-	6.50411
67	-	0	-	6.70032
68	-	0	-	6.70143
69	-	0	-	9.33771
70	-	0	-	25.48597
71	-	0	-	25.52456
72	-	0	-	26.22113
73	-	0	-	49.4635
74	-	0	-	215.29085
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	O	-0.62995
2	H	0.58218
3	H	0.58218
4	Cl	0.46560

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	O1 Cor(1S)	1.999721713	-	-19.399766313
2	O1 Val(2S)	1.711920969	-	-1.358550623
3	O1 Ryd(3S)	0.001319817	-	0.494855740
4	O1 Ryd(4S)	0.000101483	-	1.333444392
5	O1 Ryd(5S)	0.000000559	-	49.060828931
6	O1 Val(2p)	1.866793725	-	-0.725484581
7	O1 Ryd(3p)	0.001055006	-	-0.000820497
8	O1 Ryd(4p)	0.000279682	-	0.672013745
9	O1 Ryd(5p)	0.000044606	-	4.660068344
10	O1 Val(2p)	1.452476420	-	-0.728216589
11	O1 Ryd(3p)	0.000808398	-	0.062068150
12	O1 Ryd(4p)	0.000577544	-	0.740868563
13	O1 Ryd(5p)	0.000008112	-	4.615722266
14	O1 Val(2p)	1.572303148	-	-0.726024620
15	O1 Ryd(3p)	0.000234396	-	0.123370434
16	O1 Ryd(4p)	0.001061692	-	0.646576082
17	O1 Ryd(5p)	0.000002233	-	5.033744006
18	O1 Ryd(3d)	0.003513475	-	1.063364301
19	O1 Ryd(4d)	0.000006759	-	6.354687072
20	O1 Ryd(3d)	0.006363556	-	1.471279533
21	O1 Ryd(4d)	0.000023697	-	6.505037308
22	O1 Ryd(3d)	0.001668779	-	1.195260061
23	O1 Ryd(4d)	0.000014974	-	6.410494468
24	O1 Ryd(3d)	0.006880604	-	1.106877750
25	O1 Ryd(4d)	0.000048726	-	6.434419831
26	O1 Ryd(3d)	0.002718983	-	1.221101064
27	O1 Ryd(4d)	0.000002076	-	6.444169848
28	H2 Val(1S)	0.415751756	-	-0.207835820
29	H2 Ryd(3S)	0.000956325	-	1.054336456
30	H2 Ryd(2S)	0.000198687	-	1.040407553
31	H2 Ryd(2p)	0.000435626	-	1.771347200
32	H2 Ryd(2p)	0.000260433	-	1.722463092
33	H2 Ryd(2p)	0.000220531	-	2.257751004
34	H3 Val(1S)	0.415751756	-	-0.207835820
35	H3 Ryd(3S)	0.000956325	-	1.054336456
36	H3 Ryd(2S)	0.000198687	-	1.040407553
37	H3 Ryd(2p)	0.000435626	-	1.771347200
38	H3 Ryd(2p)	0.000260433	-	1.722463092
39	H3 Ryd(2p)	0.000220531	-	2.257751004
40	Cl4 Cor(1S)	1.999999933	-	-100.972722943
41	Cl4 Cor(2S)	1.999934651	-	-10.603143311
42	Cl4 Val(3S)	1.952464651	-	-1.168615544
43	Cl4 Ryd(5S)	0.000875788	-	0.803922277
44	Cl4 Ryd(4S)	0.000038079	-	0.375670778
45	Cl4 Ryd(6S)	0.000001168	-	16.068749401
46	Cl4 Ryd(7S)	0.000000002	-	208.017072849
47	Cl4 Cor(2p)	1.999997233	-	-7.546684747
48	Cl4 Val(3p)	1.995845897	-	-0.605156233
49	Cl4 Ryd(4p)	0.000341248	-	0.262048815
50	Cl4 Ryd(5p)	0.000086721	-	0.446505303
51	Cl4 Ryd(6p)	0.000001149	-	4.886546003
52	Cl4 Ryd(7p)	0.000000176	-	22.055174117
53	Cl4 Cor(2p)	1.999988569	-	-7.567968581
54	Cl4 Val(3p)	0.579223191	-	-0.543692235
55	Cl4 Ryd(4p)	0.002830128	-	0.337601041
56	Cl4 Ryd(5p)	0.000039259	-	0.500412779
57	Cl4 Ryd(6p)	0.000016139	-	5.784711649
58	Cl4 Ryd(7p)	0.000001425	-	21.798060123
59	Cl4 Cor(2p)	1.999994862	-	-7.547115533
60	Cl4 Val(3p)	1.989734920	-	-0.608190262
61	Cl4 Ryd(4p)	0.000252695	-	0.260607478
62	Cl4 Ryd(5p)	0.000044096	-	0.449171220
63	Cl4 Ryd(6p)	0.000000164	-	4.920324733
64	Cl4 Ryd(7p)	0.000000054	-	22.047069577
65	Cl4 Ryd(3d)	0.003147383	-	0.399859905
66	Cl4 Ryd(4d)	0.000034074	-	2.127152518
67	Cl4 Ryd(3d)	0.000042122	-	0.256263170
68	Cl4 Ryd(4d)	0.000005826	-	2.000890614
69	Cl4 Ryd(3d)	0.002092808	-	0.431021221
70	Cl4 Ryd(4d)	0.000029044	-	2.141663212
71	Cl4 Ryd(3d)	0.005515392	-	0.761029519
72	Cl4 Ryd(4d)	0.000049407	-	2.199599472
73	Cl4 Ryd(3d)	0.001747274	-	0.425703831
74	Cl4 Ryd(4d)	0.000026627	-	2.062997938

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1(H2) 1s(27.16%)p2.67(72.53%)d0.01(0.32%)	1.586862130	-	-0.900439048
2	BD(1)H2(O1) 2s(99.95%)p0.00(0.05%)	0.415978879	-	-0.203218084
3	BD(1)O1(H3) 1s(27.16%)p2.67(72.53%)d0.01(0.32%)	1.586862130	-	-0.900439048
4	BD(1)H3(O1) 3s(99.95%)p0.00(0.05%)	0.415978879	-	-0.203218084
5	BD(1)O1(Cl4) 1s(16.99%)p4.87(82.68%)d0.02(0.33%)	1.456162592	-	-0.849546588
6	BD(1)Cl4(O1) 4s(3.31%)p28.80(95.40%)d0.39(1.29%)	0.543071898	-	-0.529975780
7	CR(1)O1 s(100.00%)	1.999721516	-	-19.399921398
8	CR(1)Cl4 s(100.00%)	1.999999933	-	-100.972722974
9	CR(2)Cl4 s(100.00%)	1.999934630	-	-10.603091186
10	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999997232	-	-7.546686207
11	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999988565	-	-7.567967116
12	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999994849	-	-7.547121274
13	LP(1)O1 s(28.62%)p2.49(71.17%)d0.01(0.21%)	1.996438333	-	-0.888429064
14	LP(1)Cl4 s(87.88%)p0.14(12.11%)d0.00(0.01%)	1.999582904	-	-1.108199330
15	LP(2)Cl4 s(8.91%)p10.21(91.05%)d0.00(0.04%)	1.996759830	-	-0.654454941
16	LP(3)Cl4 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.991231176	-	-0.608463771
17	RY*(1)O1 s(0.00%)p1.00(42.42%)d1.36(57.58%)	0.002252461	-	0.822927862
18	RY*(2)O1 s(9.50%)p1.50(14.24%)d8.03(76.27%)	0.001267922	-	0.829523494
19	RY*(3)O1 s(1.73%)p19.75(34.14%)d37.10(64.13%)	0.000317830	-	0.974184934
20	RY*(4)O1 s(11.93%)p6.54(78.04%)d0.84(10.03%)	0.000039459	-	0.656880729
21	RY*(5)O1 s(2.66%)p12.40(33.01%)d24.16(64.33%)	0.000025924	-	1.496287624
22	RY*(6)O1 s(0.21%)p99.99(87.70%)d57.53(12.09%)	0.000000005	-	4.209310572
23	RY*(7)O1 s(20.22%)p2.26(45.63%)d1.69(34.15%)	0.000000132	-	0.969369116
24	RY*(8)O1 s(81.23%)p0.16(13.24%)d0.07(5.53%)	0.000000162	-	0.634376582
25	RY*(9)O1 s(0.07%)p99.99(99.51%)d6.09(0.42%)	0.000000003	-	4.598180901
26	RY*(10)O1 s(0.00%)p1.00(100.00%)	0.000000018	-	0.192135218
27	RY*(11)O1 s(0.00%)p1.00(57.51%)d0.74(42.49%)	0.000000234	-	0.961309683
28	RY*(12)O1 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.000000000	-	5.038313152
29	RY*(13)O1 s(58.18%)p0.59(34.10%)d0.13(7.72%)	0.000000001	-	0.802624835
30	RY*(14)O1 s(0.01%)p9.53(0.12%)d99.99(99.87%)	0.000000001	-	6.325046157
31	RY*(15)O1 s(0.00%)p1.00(0.44%)d99.99(99.56%)	0.000000050	-	1.461058147
32	RY*(16)O1 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	-	6.500985482
33	RY*(17)O1 s(99.96%)p0.00(0.02%)d0.00(0.02%)	0.000000000	-	49.039143685
34	RY*(18)O1 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000000	-	6.406847426
35	RY*(19)O1 s(0.12%)p99.99(99.03%)d6.83(0.85%)	0.000000079	-	0.026979565
36	RY*(20)O1 s(0.19%)p5.41(1.05%)d99.99(98.75%)	0.000000003	-	6.351850570
37	RY*(21)O1 s(14.02%)p4.32(60.58%)d1.81(25.40%)	0.000000149	-	0.926532181
38	RY*(22)O1 s(0.05%)p5.08(0.24%)d99.99(99.71%)	0.000000001	-	6.426295898
39	RY*(1)H2 s(94.96%)p0.05(5.04%)	0.001000560	-	1.044657870
40	RY*(2)H2 s(12.46%)p7.02(87.54%)	0.000488978	-	1.475122835
41	RY*(3)H2 s(40.69%)p1.46(59.31%)	0.000317288	-	1.651970240
42	RY*(4)H2 s(48.76%)p1.05(51.24%)	0.000036839	-	1.205150696
43	RY*(5)H2 s(3.18%)p30.49(96.82%)	0.000000813	-	2.464785928
44	RY*(1)H3 s(94.96%)p0.05(5.04%)	0.001000560	-	1.044657870
45	RY*(2)H3 s(12.46%)p7.02(87.54%)	0.000488978	-	1.475122835
46	RY*(3)H3 s(40.69%)p1.46(59.31%)	0.000317288	-	1.651970240
47	RY*(4)H3 s(48.76%)p1.05(51.24%)	0.000036839	-	1.205150696
48	RY*(5)H3 s(3.18%)p30.49(96.82%)	0.000000813	-	2.464785928
49	RY*(1)Cl4 s(0.12%)p81.02(9.67%)d99.99(90.21%)	0.002575560	-	0.382272993
50	RY*(2)Cl4 s(0.00%)p1.00(9.47%)d9.56(90.53%)	0.000969470	-	0.394425618
51	RY*(3)Cl4 s(23.48%)p0.68(16.07%)d2.57(60.45%)	0.000278863	-	1.187667080
52	RY*(4)Cl4 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	-	208.014232504
53	RY*(5)Cl4 s(3.27%)p25.16(82.30%)d4.41(14.43%)	0.000000606	-	0.484061023
54	RY*(6)Cl4 s(0.16%)p99.99(99.40%)d2.62(0.43%)	0.000000017	-	0.384135272
55	RY*(7)Cl4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000168	-	4.887619384
56	RY*(8)Cl4 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000045	-	22.061114710
57	RY*(9)Cl4 s(0.53%)p99.99(98.57%)d1.69(0.90%)	0.000005307	-	0.287333768
58	RY*(10)Cl4 s(3.45%)p26.04(89.85%)d1.94(6.70%)	0.000001130	-	0.657516130
59	RY*(11)Cl4 s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.000001732	-	5.783835270
60	RY*(12)Cl4 s(0.07%)p99.99(99.74%)d2.57(0.19%)	0.000000230	-	21.839964937
61	RY*(13)Cl4 s(0.00%)p1.00(94.79%)d0.05(5.21%)	0.000000007	-	0.303459617
62	RY*(14)Cl4 s(0.00%)p1.00(95.66%)d0.05(4.34%)	0.000000000	-	0.442825626
63	RY*(15)Cl4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000146	-	4.922721105
64	RY*(16)Cl4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000040	-	22.050956105
65	RY*(17)Cl4 s(73.85%)p0.01(0.72%)d0.34(25.43%)	0.000003168	-	0.517253768
66	RY*(18)Cl4 s(0.74%)p0.66(0.49%)d99.99(98.77%)	0.000000929	-	2.097447968
67	RY*(19)Cl4 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000000003	-	0.257930379
68	RY*(20)Cl4 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000004	-	2.001003328
69	RY*(21)Cl4 s(87.61%)p0.00(0.08%)d0.14(12.32%)	0.000001162	-	0.347854597
70	RY*(22)Cl4 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000000894	-	2.133968695
71	RY*(23)Cl4 s(99.97%)p0.00(0.00%)d0.00(0.03%)	0.000000036	-	16.020594256
72	RY*(24)Cl4 s(2.94%)p0.64(1.87%)d32.40(95.19%)	0.000000926	-	2.037212634
73	RY*(25)Cl4 s(2.94%)p0.81(2.38%)d32.20(94.68%)	0.000000514	-	0.305292638
74	RY*(26)Cl4 s(0.75%)p0.63(0.47%)d99.99(98.77%)	0.000000179	-	1.992523327

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1-H2	1, 2	1.997900997	-	-1.143171600
2	BD(1)O1-H3	3, 4	1.997900998	-	-1.143171600
3	BD(1)O1-Cl4	5, 6	1.997360458	-	-1.020704750
4	CR(1)O1	7	1.999721516	-	-19.399921398
5	CR(1)Cl4	8	1.999999933	-	-100.972722974
6	CR(2)Cl4	9	1.999934630	-	-10.603091186
7	CR(3)Cl4	10	1.999997232	-	-7.546686207
8	CR(4)Cl4	11	1.999988565	-	-7.567967116
9	CR(5)Cl4	12	1.999994848	-	-7.547121270
10	LP(1)O1	13	1.996438333	-	-0.888429064
11	LP(1)Cl4	14	1.999582904	-	-1.108199330
12	LP(2)Cl4	15	1.996759830	-	-0.654454941
13	LP(3)Cl4	16	1.991231175	-	-0.608463771
14	RY*(1)O1	17	0.002252461	-	0.822927862
15	RY*(2)O1	18	0.001267922	-	0.829523494
16	RY*(3)O1	19	0.000317830	-	0.974184934
17	RY*(4)O1	20	0.000039459	-	0.656880729
18	RY*(5)O1	21	0.000025924	-	1.496287624
19	RY*(6)O1	22	0.000000005	-	4.209310572
20	RY*(7)O1	23	0.000000132	-	0.969369116
21	RY*(8)O1	24	0.000000162	-	0.634376582
22	RY*(9)O1	25	0.000000003	-	4.598180901
23	RY*(10)O1	26	0.000000018	-	0.192135218
24	RY*(11)O1	27	0.000000234	-	0.961309683
25	RY*(12)O1	28	0.000000000	-	5.038313152
26	RY*(13)O1	29	0.000000001	-	0.802624835
27	RY*(14)O1	30	0.000000001	-	6.325046157
28	RY*(15)O1	31	0.000000050	-	1.461058147
29	RY*(16)O1	32	0.000000000	-	6.500985482
30	RY*(17)O1	33	0.000000000	-	49.039143685
31	RY*(18)O1	34	0.000000000	-	6.406847426
32	RY*(19)O1	35	0.000000079	-	0.026979565
33	RY*(20)O1	36	0.000000003	-	6.351850570
34	RY*(21)O1	37	0.000000149	-	0.926532181
35	RY*(22)O1	38	0.000000001	-	6.426295898
36	RY*(1)H2	39	0.001000560	-	1.044657870
37	RY*(2)H2	40	0.000488978	-	1.475122835
38	RY*(3)H2	41	0.000317288	-	1.651970240
39	RY*(4)H2	42	0.000036839	-	1.205150696
40	RY*(5)H2	43	0.000000813	-	2.464785928
41	RY*(1)H3	44	0.001000560	-	1.044657870
42	RY*(2)H3	45	0.000488978	-	1.475122835
43	RY*(3)H3	46	0.000317288	-	1.651970240
44	RY*(4)H3	47	0.000036839	-	1.205150696
45	RY*(5)H3	48	0.000000813	-	2.464785928
46	RY*(1)Cl4	49	0.002575560	-	0.382272993
47	RY*(2)Cl4	50	0.000969470	-	0.394425618
48	RY*(3)Cl4	51	0.000278863	-	1.187667080
49	RY*(4)Cl4	52	0.000000000	-	208.014232504
50	RY*(5)Cl4	53	0.000000606	-	0.484061023
51	RY*(6)Cl4	54	0.000000017	-	0.384135272
52	RY*(7)Cl4	55	0.000000168	-	4.887619384
53	RY*(8)Cl4	56	0.000000045	-	22.061114710
54	RY*(9)Cl4	57	0.000005307	-	0.287333768
55	RY*(10)Cl4	58	0.000001130	-	0.657516130
56	RY*(11)Cl4	59	0.000001732	-	5.783835270
57	RY*(12)Cl4	60	0.000000230	-	21.839964937
58	RY*(13)Cl4	61	0.000000007	-	0.303459617
59	RY*(14)Cl4	62	0.000000000	-	0.442825626
60	RY*(15)Cl4	63	0.000000146	-	4.922721105
61	RY*(16)Cl4	64	0.000000040	-	22.050956105
62	RY*(17)Cl4	65	0.000003168	-	0.517253768
63	RY*(18)Cl4	66	0.000000929	-	2.097447968
64	RY*(19)Cl4	67	0.000000003	-	0.257930379
65	RY*(20)Cl4	68	0.000000004	-	2.001003328
66	RY*(21)Cl4	69	0.000001162	-	0.347854597
67	RY*(22)Cl4	70	0.000000894	-	2.133968695
68	RY*(23)Cl4	71	0.000000036	-	16.020594256
69	RY*(24)Cl4	72	0.000000926	-	2.037212634
70	RY*(25)Cl4	73	0.000000514	-	0.305292638
71	RY*(26)Cl4	74	0.000000179	-	1.992523327
72	BD*(1)O1-H2		0.004940011	-	0.039514468
73	BD*(1)O1-H3		0.004940011	-	0.039514468
74	BD*(1)O1-Cl4		0.001874031	-	-0.358817617

THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK.