WebMO Job Summary

535873: C4H9Cl isobutylchloride, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C4H9Cl
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -618.054308523 Hartree
Dipole Moment 2.2949 Debye
Server batch (548926)
CPU time 85.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.4600661 0.24884101988
b 2.0956293 0.06990266913
c 1.7549021 0.05853723311

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -101.52695 Ha
2 - 2 - -10.24318 Ha
3 - 2 - -10.20481 Ha
4 - 2 - -10.18684 Ha
5 - 2 - -10.17789 Ha
6 - 2 - -9.44341 Ha
7 - 2 - -7.20722 Ha
8 - 2 - -7.19765 Ha
9 - 2 - -7.1975 Ha
10 - 2 - -0.85381 Ha
11 - 2 - -0.79082 Ha
12 - 2 - -0.69116 Ha
13 - 2 - -0.6699 Ha
14 - 2 - -0.57413 Ha
15 - 2 - -0.4816 Ha
16 - 2 - -0.44865 Ha
17 - 2 - -0.44354 Ha
18 - 2 - -0.41455 Ha
19 - 2 - -0.39318 Ha
20 - 2 - -0.37937 Ha
21 - 2 - -0.35709 Ha
22 - 2 - -0.34257 Ha
23 - 2 - -0.33917 Ha
24 - 2 - -0.28976 Ha
25 - 2 - -0.28931 Ha
26 - 0 - 0.02787 Ha
27 - 0 - 0.08622 Ha
28 - 0 - 0.11869 Ha
29 - 0 - 0.13329 Ha
30 - 0 - 0.14329 Ha
31 - 0 - 0.15158 Ha
32 - 0 - 0.16064 Ha
33 - 0 - 0.17067 Ha
34 - 0 - 0.18653 Ha
35 - 0 - 0.20393 Ha
36 - 0 - 0.21968 Ha
37 - 0 - 0.22932 Ha
38 - 0 - 0.24913 Ha
39 - 0 - 0.41016 Ha
40 - 0 - 0.44154 Ha
41 - 0 - 0.45879 Ha
42 - 0 - 0.47202 Ha
43 - 0 - 0.50633 Ha
44 - 0 - 0.51234 Ha
45 - 0 - 0.52614 Ha
46 - 0 - 0.54534 Ha
47 - 0 - 0.5737 Ha
48 - 0 - 0.62474 Ha
49 - 0 - 0.67823 Ha
50 - 0 - 0.69994 Ha
51 - 0 - 0.70566 Ha
52 - 0 - 0.7286 Ha
53 - 0 - 0.76508 Ha
54 - 0 - 0.83294 Ha
55 - 0 - 0.85574 Ha
56 - 0 - 0.86311 Ha
57 - 0 - 0.88081 Ha
58 - 0 - 0.88951 Ha
59 - 0 - 0.90013 Ha
60 - 0 - 0.90926 Ha
61 - 0 - 0.91609 Ha
62 - 0 - 0.92766 Ha
63 - 0 - 0.94459 Ha
64 - 0 - 0.96099 Ha
65 - 0 - 0.98454 Ha
66 - 0 - 0.9863 Ha
67 - 0 - 1.0289 Ha
68 - 0 - 1.09215 Ha
69 - 0 - 1.14172 Ha
70 - 0 - 1.41284 Ha
71 - 0 - 1.42904 Ha
72 - 0 - 1.46715 Ha
73 - 0 - 1.49286 Ha
74 - 0 - 1.65514 Ha
75 - 0 - 1.72531 Ha
76 - 0 - 1.77394 Ha
77 - 0 - 1.77786 Ha
78 - 0 - 1.9273 Ha
79 - 0 - 1.92956 Ha
80 - 0 - 1.99411 Ha
81 - 0 - 2.04938 Ha
82 - 0 - 2.06735 Ha
83 - 0 - 2.1157 Ha
84 - 0 - 2.18958 Ha
85 - 0 - 2.22197 Ha
86 - 0 - 2.23449 Ha
87 - 0 - 2.25267 Ha
88 - 0 - 2.46378 Ha
89 - 0 - 2.48561 Ha
90 - 0 - 2.49511 Ha
91 - 0 - 2.68335 Ha
92 - 0 - 2.69707 Ha
93 - 0 - 4.10413 Ha
94 - 0 - 4.22468 Ha
95 - 0 - 4.27837 Ha
96 - 0 - 4.33232 Ha
97 - 0 - 4.54176 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.27507  
2 C -0.68177  
3 H 0.23404  
4 H 0.22883  
5 H 0.24173  
6 C -0.68646  
7 H 0.24785  
8 H 0.23550  
9 H 0.22546  
10 C -0.41790  
11 Cl -0.10181  
12 H 0.24606  
13 H 0.25169  
14 H 0.25186  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994041 - -10.204762572 Hartree
2 C1 Val(2s) 0.988246224 - -0.159246841 Hartree
3 C1 Ryd(3s) 0.000826854 - 1.481365406 Hartree
4 C1 Ryd(4s) 0.000058889 - 4.357295641 Hartree
5 C1 Val(2p) 1.028302031 - -0.062317904 Hartree
6 C1 Ryd(3p) 0.002199894 - 0.686488475 Hartree
7 C1 Val(2p) 1.045279306 - -0.057080443 Hartree
8 C1 Ryd(3p) 0.001783694 - 0.691762147 Hartree
9 C1 Val(2p) 1.201462463 - -0.084625205 Hartree
10 C1 Ryd(3p) 0.002929941 - 0.815393110 Hartree
11 C1 Ryd(3d) 0.000850402 - 2.176265440 Hartree
12 C1 Ryd(3d) 0.000567017 - 2.019156346 Hartree
13 C1 Ryd(3d) 0.000479465 - 2.002471946 Hartree
14 C1 Ryd(3d) 0.000639140 - 2.150490942 Hartree
15 C1 Ryd(3d) 0.001453726 - 2.201587861 Hartree
16 C2 Cor(1s) 1.999994507 - -10.186799398 Hartree
17 C2 Val(2s) 1.106100375 - -0.192941232 Hartree
18 C2 Ryd(3s) 0.000455846 - 1.332363920 Hartree
19 C2 Ryd(4s) 0.000024377 - 4.176249083 Hartree
20 C2 Val(2p) 1.125055733 - -0.071934561 Hartree
21 C2 Ryd(3p) 0.001566319 - 0.612192724 Hartree
22 C2 Val(2p) 1.202281399 - -0.082869418 Hartree
23 C2 Ryd(3p) 0.001925315 - 0.680519186 Hartree
24 C2 Val(2p) 1.238681083 - -0.089769441 Hartree
25 C2 Ryd(3p) 0.001475209 - 0.663082749 Hartree
26 C2 Ryd(3d) 0.000737031 - 2.082732964 Hartree
27 C2 Ryd(3d) 0.000632737 - 1.970247629 Hartree
28 C2 Ryd(3d) 0.000524810 - 1.927988929 Hartree
29 C2 Ryd(3d) 0.000997733 - 2.054442745 Hartree
30 C2 Ryd(3d) 0.001319354 - 2.146947753 Hartree
31 H3 Val(1s) 0.765096680 - 0.093045785 Hartree
32 H3 Ryd(2s) 0.000867799 - 0.659507331 Hartree
33 H4 Val(1s) 0.769964983 - 0.088140672 Hartree
34 H4 Ryd(2s) 0.001201838 - 0.665295959 Hartree
35 H5 Val(1s) 0.757511653 - 0.097798044 Hartree
36 H5 Ryd(2s) 0.000755254 - 0.657834735 Hartree
37 C6 Cor(1s) 1.999994525 - -10.177853692 Hartree
38 C6 Val(2s) 1.104404696 - -0.183465527 Hartree
39 C6 Ryd(3s) 0.000484388 - 1.316673007 Hartree
40 C6 Ryd(4s) 0.000026909 - 4.202911600 Hartree
41 C6 Val(2p) 1.252113591 - -0.082681803 Hartree
42 C6 Ryd(3p) 0.002494128 - 0.720168234 Hartree
43 C6 Val(2p) 1.096008715 - -0.057595876 Hartree
44 C6 Ryd(3p) 0.001597661 - 0.587499800 Hartree
45 C6 Val(2p) 1.223558856 - -0.079590085 Hartree
46 C6 Ryd(3p) 0.001592333 - 0.656172578 Hartree
47 C6 Ryd(3d) 0.001117642 - 2.081195790 Hartree
48 C6 Ryd(3d) 0.000660149 - 1.957793771 Hartree
49 C6 Ryd(3d) 0.000376293 - 1.948619687 Hartree
50 C6 Ryd(3d) 0.000650881 - 2.076272321 Hartree
51 C6 Ryd(3d) 0.001383241 - 2.162290518 Hartree
52 H7 Val(1s) 0.751078246 - 0.114408655 Hartree
53 H7 Ryd(2s) 0.001067705 - 0.679947919 Hartree
54 H8 Val(1s) 0.763748242 - 0.099610858 Hartree
55 H8 Ryd(2s) 0.000754174 - 0.666022772 Hartree
56 H9 Val(1s) 0.773379657 - 0.091912805 Hartree
57 H9 Ryd(2s) 0.001164899 - 0.675142489 Hartree
58 C10 Cor(1s) 1.999994206 - -10.243143281 Hartree
59 C10 Val(2s) 1.114109693 - -0.248817795 Hartree
60 C10 Ryd(3s) 0.000810660 - 1.271276537 Hartree
61 C10 Ryd(4s) 0.000047715 - 4.184897564 Hartree
62 C10 Val(2p) 0.904015739 - -0.119784534 Hartree
63 C10 Ryd(3p) 0.003254998 - 0.670830525 Hartree
64 C10 Val(2p) 1.168961275 - -0.115975209 Hartree
65 C10 Ryd(3p) 0.002796487 - 0.706320292 Hartree
66 C10 Val(2p) 1.215005557 - -0.114361384 Hartree
67 C10 Ryd(3p) 0.002350963 - 0.678506127 Hartree
68 C10 Ryd(3d) 0.001256757 - 1.945833714 Hartree
69 C10 Ryd(3d) 0.000878950 - 1.909325556 Hartree
70 C10 Ryd(3d) 0.000595373 - 1.876680839 Hartree
71 C10 Ryd(3d) 0.001829037 - 2.024466759 Hartree
72 C10 Ryd(3d) 0.001990170 - 2.128157837 Hartree
73 Cl11 Cor(1s) 1.999999993 - -101.422705784 Hartree
74 Cl11 Cor(2s) 1.999995727 - -9.547364945 Hartree
75 Cl11 Val(3s) 1.866619323 - -0.711592950 Hartree
76 Cl11 Ryd(4s) 0.002434935 - 0.601705403 Hartree
77 Cl11 Ryd(5s) 0.000000898 - 4.254615619 Hartree
78 Cl11 Cor(2p) 1.999991136 - -7.205224355 Hartree
79 Cl11 Val(3p) 1.410459602 - -0.259213035 Hartree
80 Cl11 Ryd(4p) 0.002759947 - 0.507914263 Hartree
81 Cl11 Cor(2p) 1.999996246 - -7.198955465 Hartree
82 Cl11 Val(3p) 1.870236628 - -0.289772026 Hartree
83 Cl11 Ryd(4p) 0.001730191 - 0.516835622 Hartree
84 Cl11 Cor(2p) 1.999997886 - -7.198091554 Hartree
85 Cl11 Val(3p) 1.938175077 - -0.294911536 Hartree
86 Cl11 Ryd(4p) 0.001541350 - 0.501698318 Hartree
87 Cl11 Ryd(3d) 0.002404070 - 1.038196269 Hartree
88 Cl11 Ryd(3d) 0.001518196 - 0.992474115 Hartree
89 Cl11 Ryd(3d) 0.000329186 - 0.920761038 Hartree
90 Cl11 Ryd(3d) 0.002422129 - 1.034704457 Hartree
91 Cl11 Ryd(3d) 0.001196523 - 0.961399721 Hartree
92 H12 Val(1s) 0.751828020 - 0.092215491 Hartree
93 H12 Ryd(2s) 0.002113908 - 0.629944319 Hartree
94 H13 Val(1s) 0.746602363 - 0.097705794 Hartree
95 H13 Ryd(2s) 0.001706322 - 0.627661992 Hartree
96 H14 Val(1s) 0.745726672 - 0.108348935 Hartree
97 H14 Ryd(2s) 0.002416039 - 0.655949971 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994041 - -10.204762572 Hartree
2 CR(1)C2 s(100.00%) 1.999994507 - -10.186799398 Hartree
3 CR(1)C6 s(100.00%) 1.999994525 - -10.177853692 Hartree
4 CR(1)C10 s(100.00%) 1.999994206 - -10.243143281 Hartree
5 CR(1)Cl11 s(100.00%) 1.999999993 - -101.422705784 Hartree
6 CR(2)Cl11 s(100.00%) 1.999995727 - -9.547364945 Hartree
7 CR(3)Cl11 s(0.00%)p1.00(100.00%) 1.999991136 - -7.205224355 Hartree
8 CR(4)Cl11 s(0.00%)p1.00(100.00%) 1.999996246 - -7.198955465 Hartree
9 CR(5)Cl11 s(0.00%)p1.00(100.00%) 1.999997886 - -7.198091554 Hartree
10 LP(1)Cl11 s(84.80%)p0.18(15.19%)d0.00(0.01%) 1.996608130 - -0.677547406 Hartree
11 LP(2)Cl11 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.982761808 - -0.298129359 Hartree
12 LP(3)Cl11 s(0.05%)p99.99(99.93%)d0.33(0.02%) 1.975692432 - -0.297698489 Hartree
13 BD(1)C1(C2) 1s(25.84%)p2.87(74.11%)d0.00(0.05%) 1.009646783 - -0.075904617 Hartree
14 BD(1)C2(C1) 2s(28.69%)p2.48(71.26%)d0.00(0.05%) 0.980120811 - -0.068343937 Hartree
15 BD(1)C1(C6) 1s(26.64%)p2.75(73.31%)d0.00(0.05%) 1.020343394 - -0.074793084 Hartree
16 BD(1)C6(C1) 6s(28.56%)p2.50(71.39%)d0.00(0.05%) 0.978677102 - -0.057756759 Hartree
17 BD(1)C1(C10) 1s(25.38%)p2.94(74.56%)d0.00(0.06%) 0.991512891 - -0.079945414 Hartree
18 BD(1)C10(C1) 10s(31.86%)p2.14(68.08%)d0.00(0.05%) 1.022234482 - -0.099266443 Hartree
19 BD(1)C1(H14) 1s(22.16%)p3.51(77.75%)d0.00(0.09%) 1.245530215 - -0.116902263 Hartree
20 BD(1)H14(C1) 14s(100.00%) 0.745711566 - 0.111015594 Hartree
21 BD(1)C2(H3) 2s(23.93%)p3.17(75.98%)d0.00(0.09%) 1.231526593 - -0.117535149 Hartree
22 BD(1)H3(C2) 3s(100.00%) 0.765096319 - 0.093446709 Hartree
23 BD(1)C2(H4) 2s(23.58%)p3.24(76.34%)d0.00(0.09%) 1.229736504 - -0.119377152 Hartree
24 BD(1)H4(C2) 4s(100.00%) 0.769962976 - 0.089080138 Hartree
25 BD(1)C2(H5) 2s(23.76%)p3.20(76.15%)d0.00(0.08%) 1.235576264 - -0.116743462 Hartree
26 BD(1)H5(C2) 5s(100.00%) 0.757511445 - 0.098105329 Hartree
27 BD(1)C6(H7) 6s(24.29%)p3.11(75.62%)d0.00(0.08%) 1.245949109 - -0.109074220 Hartree
28 BD(1)H7(C6) 7s(100.00%) 0.751077071 - 0.115146251 Hartree
29 BD(1)C6(H8) 6s(23.74%)p3.21(76.17%)d0.00(0.09%) 1.230670260 - -0.109215644 Hartree
30 BD(1)H8(C6) 8s(100.00%) 0.763748151 - 0.099812879 Hartree
31 BD(1)C6(H9) 6s(23.37%)p3.28(76.54%)d0.00(0.09%) 1.225647801 - -0.111077038 Hartree
32 BD(1)H9(C6) 9s(100.00%) 0.773377949 - 0.092775846 Hartree
33 BD(1)C10(Cl11) 10s(16.46%)p5.06(83.32%)d0.01(0.22%) 0.870712950 - -0.182251153 Hartree
34 BD(1)Cl11(C10) 11s(15.29%)p5.51(84.26%)d0.03(0.44%) 1.142246467 - -0.267460649 Hartree
35 BD(1)C10(H12) 10s(25.65%)p2.90(74.26%)d0.00(0.09%) 1.256258399 - -0.150898050 Hartree
36 BD(1)H12(C10) 12s(100.00%) 0.751808232 - 0.095260406 Hartree
37 BD(1)C10(H13) 10s(26.00%)p2.84(73.90%)d0.00(0.10%) 1.258132295 - -0.148879039 Hartree
38 BD(1)H13(C10) 13s(100.00%) 0.746590182 - 0.100114191 Hartree
39 RY(1)C1 s(6.08%)p13.88(84.41%)d1.56(9.51%) 0.003346442 - 1.062368154 Hartree
40 RY(2)C1 s(0.32%)p99.99(95.93%)d11.69(3.75%) 0.002132787 - 0.781381019 Hartree
41 RY(3)C1 s(2.79%)p31.22(87.22%)d3.57(9.98%) 0.001233220 - 0.897578721 Hartree
42 RY(4)C1 s(6.05%)p0.64(3.85%)d14.89(90.10%) 0.000385734 - 1.972300564 Hartree
43 RY(5)C1 s(16.04%)p0.13(2.01%)d5.11(81.96%) 0.000369097 - 2.000618613 Hartree
44 RY(6)C1 s(22.79%)p0.05(1.21%)d3.34(76.01%) 0.000212838 - 1.949029566 Hartree
45 RY(7)C1 s(14.49%)p0.17(2.52%)d5.73(82.99%) 0.000173638 - 2.284632668 Hartree
46 RY(8)C1 s(34.79%)p0.08(2.67%)d1.80(62.54%) 0.000114535 - 2.604243672 Hartree
47 RY(9)C1 s(22.34%)p0.88(19.61%)d2.60(58.05%) 0.000073474 - 1.704515739 Hartree
48 RY(10)C1 s(74.29%)p0.01(0.85%)d0.33(24.86%) 0.000003998 - 3.309883582 Hartree
49 RY(1)C2 s(0.08%)p99.99(89.53%)d99.99(10.40%) 0.002356573 - 0.896975822 Hartree
50 RY(2)C2 s(7.33%)p11.17(81.91%)d1.47(10.76%) 0.001938501 - 0.925326972 Hartree
51 RY(3)C2 s(66.91%)p0.30(20.05%)d0.19(13.04%) 0.000403455 - 1.358463372 Hartree
52 RY(4)C2 s(18.10%)p4.34(78.65%)d0.18(3.25%) 0.000081993 - 0.911265259 Hartree
53 RY(5)C2 s(0.56%)p11.94(6.66%)d99.99(92.78%) 0.000017709 - 1.783461335 Hartree
54 RY(6)C2 s(2.90%)p1.32(3.81%)d32.21(93.29%) 0.000012002 - 1.791480987 Hartree
55 RY(7)C2 s(12.16%)p0.62(7.51%)d6.61(80.33%) 0.000003015 - 2.180038030 Hartree
56 RY(8)C2 s(88.87%)p0.04(3.84%)d0.08(7.29%) 0.000000451 - 3.612197295 Hartree
57 RY(9)C2 s(0.01%)p1.00(5.56%)d16.99(94.43%) 0.000001338 - 2.049793346 Hartree
58 RY(10)C2 s(3.13%)p0.88(2.76%)d30.11(94.12%) 0.000002113 - 2.122250311 Hartree
59 RY(1)H3 s(100.00%) 0.000868160 - 0.659106408 Hartree
60 RY(1)H4 s(100.00%) 0.001203845 - 0.664356492 Hartree
61 RY(1)H5 s(100.00%) 0.000755462 - 0.657527451 Hartree
62 RY(1)C6 s(2.60%)p34.79(90.48%)d2.66(6.91%) 0.002734102 - 0.853152887 Hartree
63 RY(2)C6 s(5.16%)p16.53(85.27%)d1.86(9.58%) 0.002220297 - 0.899168186 Hartree
64 RY(3)C6 s(53.90%)p0.62(33.61%)d0.23(12.49%) 0.000406628 - 1.246637547 Hartree
65 RY(4)C6 s(30.19%)p2.14(64.53%)d0.18(5.29%) 0.000124947 - 1.012601500 Hartree
66 RY(5)C6 s(0.51%)p16.49(8.47%)d99.99(91.01%) 0.000018932 - 1.879555214 Hartree
67 RY(6)C6 s(5.07%)p0.37(1.86%)d18.34(93.06%) 0.000008611 - 1.883439337 Hartree
68 RY(7)C6 s(3.29%)p1.94(6.37%)d27.49(90.35%) 0.000006383 - 1.880215636 Hartree
69 RY(8)C6 s(12.66%)p0.06(0.74%)d6.84(86.60%) 0.000003314 - 2.377908891 Hartree
70 RY(9)C6 s(62.25%)p0.04(2.70%)d0.56(35.05%) 0.000000629 - 3.291929012 Hartree
71 RY(10)C6 s(24.40%)p0.26(6.25%)d2.84(69.34%) 0.000001369 - 2.368779466 Hartree
72 RY(1)H7 s(100.00%) 0.001068881 - 0.679210322 Hartree
73 RY(1)H8 s(100.00%) 0.000754265 - 0.665820751 Hartree
74 RY(1)H9 s(100.00%) 0.001166607 - 0.674279448 Hartree
75 RY(1)C10 s(0.10%)p99.99(84.86%)d99.99(15.03%) 0.003479356 - 0.895001534 Hartree
76 RY(2)C10 s(2.88%)p29.23(84.18%)d4.50(12.94%) 0.003318125 - 0.860103781 Hartree
77 RY(3)C10 s(3.17%)p25.22(79.84%)d5.37(17.00%) 0.002149994 - 0.893403399 Hartree
78 RY(4)C10 s(71.80%)p0.10(7.17%)d0.29(21.02%) 0.000764229 - 1.411093390 Hartree
79 RY(5)C10 s(3.58%)p0.84(2.99%)d26.12(93.43%) 0.000593821 - 2.056773581 Hartree
80 RY(6)C10 s(15.23%)p0.73(11.17%)d4.83(73.60%) 0.000205446 - 1.803284504 Hartree
81 RY(7)C10 s(10.67%)p1.42(15.20%)d6.95(74.13%) 0.000034963 - 1.987536401 Hartree
82 RY(8)C10 s(3.50%)p2.58(9.03%)d25.00(87.47%) 0.000012158 - 1.805265167 Hartree
83 RY(9)C10 s(0.40%)p7.57(3.06%)d99.99(96.53%) 0.000005745 - 1.899987890 Hartree
84 RY(10)C10 s(88.69%)p0.03(2.93%)d0.09(8.38%) 0.000001412 - 3.766201868 Hartree
85 RY(1)Cl11 s(0.34%)p99.99(50.12%)d99.99(49.54%) 0.001981104 - 0.663183640 Hartree
86 RY(2)Cl11 s(0.51%)p94.83(48.00%)d99.99(51.49%) 0.001842131 - 0.686819644 Hartree
87 RY(3)Cl11 s(26.67%)p1.72(45.95%)d1.03(27.38%) 0.000626215 - 0.556343885 Hartree
88 RY(4)Cl11 s(0.28%)p34.56(9.68%)d99.99(90.04%) 0.000035547 - 0.877180568 Hartree
89 RY(5)Cl11 s(6.31%)p4.15(26.17%)d10.69(67.51%) 0.000021543 - 0.849254200 Hartree
90 RY(6)Cl11 s(49.57%)p0.21(10.45%)d0.81(39.99%) 0.000007459 - 0.942140179 Hartree
91 RY(7)Cl11 s(0.86%)p32.19(27.57%)d83.57(71.57%) 0.000001934 - 0.918441065 Hartree
92 RY(8)Cl11 s(12.05%)p3.60(43.43%)d3.69(44.51%) 0.000002353 - 0.746802747 Hartree
93 RY(9)Cl11 s(23.53%)p1.37(32.12%)d1.88(44.35%) 0.000000824 - 1.491064263 Hartree
94 RY(10)Cl11 s(79.74%)p0.09(7.13%)d0.16(13.14%) 0.000000108 - 3.584420988 Hartree
95 RY(1)H12 s(100.00%) 0.002133695 - 0.626899404 Hartree
96 RY(1)H13 s(100.00%) 0.001718502 - 0.625253594 Hartree
97 RY(1)H14 s(100.00%) 0.002431144 - 0.653283312 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 216 1.999994041 - -10.204762572 Hartree
2 CR(1)C2 217 1.999994507 - -10.186799398 Hartree
3 CR(1)C6 218 1.999994525 - -10.177853692 Hartree
4 CR(1)C10 219 1.999994206 - -10.243143281 Hartree
5 CR(1)Cl11 220 1.999999993 - -101.422705784 Hartree
6 CR(2)Cl11 221 1.999995727 - -9.547364945 Hartree
7 CR(3)Cl11 222 1.999991136 - -7.205224355 Hartree
8 CR(4)Cl11 223 1.999996246 - -7.198955465 Hartree
9 CR(5)Cl11 224 1.999997886 - -7.198091554 Hartree
10 LP(1)Cl11 225 1.996608130 - -0.677547406 Hartree
11 LP(2)Cl11 226 1.982761808 - -0.298129359 Hartree
12 LP(3)Cl11 227 1.975692432 - -0.297698489 Hartree
13 BD(1)C1-C2 228, 229 1.974880453 - -0.514892987 Hartree
14 BD(1)C1-C6 230, 231 1.984539685 - -0.514090282 Hartree
15 BD(1)C1-C10 232, 233 1.985322685 - -0.543082912 Hartree
16 BD(1)C1-H14 234, 235 1.971096331 - -0.461332051 Hartree
17 BD(1)C2-H3 236, 237 1.990834561 - -0.472082723 Hartree
18 BD(1)C2-H4 238, 239 1.991295808 - -0.471319496 Hartree
19 BD(1)C2-H5 240, 241 1.987747434 - -0.470099089 Hartree
20 BD(1)C6-H7 242, 243 1.989885866 - -0.461488382 Hartree
21 BD(1)C6-H8 244, 245 1.989344195 - -0.463705949 Hartree
22 BD(1)C6-H9 246, 247 1.990862427 - -0.463494203 Hartree
23 BD(1)C10-Cl11 248, 249 1.992134472 - -0.558171859 Hartree
24 BD(1)C10-H12 250, 251 1.989656430 - -0.502053037 Hartree
25 BD(1)C10-H13 252, 253 1.989394460 - -0.502472824 Hartree
26 BD*(1)C1-C2 0.014887141 - 0.370644433 Hartree
27 BD*(1)C1-C6 0.014480811 - 0.381540439 Hartree
28 BD*(1)C1-C10 0.028424688 - 0.363871055 Hartree
29 BD*(1)C1-H14 0.020145451 - 0.455445382 Hartree
30 BD*(1)C2-H3 0.005788351 - 0.447994282 Hartree
31 BD*(1)C2-H4 0.008403672 - 0.441022483 Hartree
32 BD*(1)C2-H5 0.005340274 - 0.451460956 Hartree
33 BD*(1)C6-H7 0.007140314 - 0.467560414 Hartree
34 BD*(1)C6-H8 0.005074216 - 0.454303185 Hartree
35 BD*(1)C6-H9 0.008163322 - 0.445193011 Hartree
36 BD*(1)C10-Cl11 0.020824945 - 0.108460057 Hartree
37 BD*(1)C10-H12 0.018410202 - 0.446415393 Hartree
38 BD*(1)C10-H13 0.015328016 - 0.453707976 Hartree
39 RY(1)C1 254 0.003346442 - 1.062368154 Hartree
40 RY(2)C1 255 0.002132787 - 0.781381019 Hartree
41 RY(3)C1 256 0.001233220 - 0.897578721 Hartree
42 RY(4)C1 257 0.000385734 - 1.972300564 Hartree
43 RY(5)C1 258 0.000369097 - 2.000618613 Hartree
44 RY(6)C1 259 0.000212838 - 1.949029566 Hartree
45 RY(7)C1 260 0.000173638 - 2.284632668 Hartree
46 RY(8)C1 261 0.000114535 - 2.604243672 Hartree
47 RY(9)C1 262 0.000073474 - 1.704515739 Hartree
48 RY(10)C1 263 0.000003998 - 3.309883582 Hartree
49 RY(1)C2 264 0.002356573 - 0.896975822 Hartree
50 RY(2)C2 265 0.001938501 - 0.925326972 Hartree
51 RY(3)C2 266 0.000403455 - 1.358463372 Hartree
52 RY(4)C2 267 0.000081993 - 0.911265259 Hartree
53 RY(5)C2 268 0.000017709 - 1.783461335 Hartree
54 RY(6)C2 269 0.000012002 - 1.791480987 Hartree
55 RY(7)C2 270 0.000003015 - 2.180038030 Hartree
56 RY(8)C2 271 0.000000451 - 3.612197295 Hartree
57 RY(9)C2 272 0.000001338 - 2.049793346 Hartree
58 RY(10)C2 273 0.000002113 - 2.122250311 Hartree
59 RY(1)H3 274 0.000868160 - 0.659106408 Hartree
60 RY(1)H4 275 0.001203845 - 0.664356492 Hartree
61 RY(1)H5 276 0.000755462 - 0.657527451 Hartree
62 RY(1)C6 277 0.002734102 - 0.853152887 Hartree
63 RY(2)C6 278 0.002220297 - 0.899168186 Hartree
64 RY(3)C6 279 0.000406628 - 1.246637547 Hartree
65 RY(4)C6 280 0.000124947 - 1.012601500 Hartree
66 RY(5)C6 281 0.000018932 - 1.879555214 Hartree
67 RY(6)C6 282 0.000008611 - 1.883439337 Hartree
68 RY(7)C6 283 0.000006383 - 1.880215636 Hartree
69 RY(8)C6 284 0.000003314 - 2.377908891 Hartree
70 RY(9)C6 285 0.000000629 - 3.291929012 Hartree
71 RY(10)C6 286 0.000001369 - 2.368779466 Hartree
72 RY(1)H7 287 0.001068881 - 0.679210322 Hartree
73 RY(1)H8 288 0.000754265 - 0.665820751 Hartree
74 RY(1)H9 289 0.001166607 - 0.674279448 Hartree
75 RY(1)C10 290 0.003479356 - 0.895001534 Hartree
76 RY(2)C10 291 0.003318125 - 0.860103781 Hartree
77 RY(3)C10 292 0.002149994 - 0.893403399 Hartree
78 RY(4)C10 293 0.000764229 - 1.411093390 Hartree
79 RY(5)C10 294 0.000593821 - 2.056773581 Hartree
80 RY(6)C10 295 0.000205446 - 1.803284504 Hartree
81 RY(7)C10 296 0.000034963 - 1.987536401 Hartree
82 RY(8)C10 297 0.000012158 - 1.805265167 Hartree
83 RY(9)C10 298 0.000005745 - 1.899987890 Hartree
84 RY(10)C10 299 0.000001412 - 3.766201868 Hartree
85 RY(1)Cl11 300 0.001981104 - 0.663183640 Hartree
86 RY(2)Cl11 301 0.001842131 - 0.686819644 Hartree
87 RY(3)Cl11 302 0.000626215 - 0.556343885 Hartree
88 RY(4)Cl11 303 0.000035547 - 0.877180568 Hartree
89 RY(5)Cl11 304 0.000021543 - 0.849254200 Hartree
90 RY(6)Cl11 305 0.000007459 - 0.942140179 Hartree
91 RY(7)Cl11 306 0.000001934 - 0.918441065 Hartree
92 RY(8)Cl11 307 0.000002353 - 0.746802747 Hartree
93 RY(9)Cl11 308 0.000000824 - 1.491064263 Hartree
94 RY(10)Cl11 309 0.000000108 - 3.584420988 Hartree
95 RY(1)H12 310 0.002133695 - 0.626899404 Hartree
96 RY(1)H13 311 0.001718502 - 0.625253594 Hartree
97 RY(1)H14 312 0.002431144 - 0.653283312 Hartree

Quote

IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO