1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
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18
19
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21
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23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
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57
58
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60
61
62
63
64
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101
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#Iter. ENE RMS Bond Angle
1 4.7889E+03 1.0651E+03 4.6154E+03 1.7355E+02
2 4.7730E+03 1.0632E+03 4.5994E+03 1.7355E+02
3 4.7538E+03 1.0610E+03 4.5803E+03 1.7355E+02
4 4.7310E+03 1.0584E+03 4.5574E+03 1.7355E+02
5 4.7036E+03 1.0552E+03 4.5300E+03 1.7355E+02
6 4.6708E+03 1.0513E+03 4.4973E+03 1.7355E+02
7 4.6316E+03 1.0468E+03 4.4581E+03 1.7354E+02
8 4.5849E+03 1.0413E+03 4.4113E+03 1.7354E+02
9 4.5291E+03 1.0347E+03 4.3555E+03 1.7353E+02
10 4.4626E+03 1.0268E+03 4.2891E+03 1.7352E+02
11 4.3835E+03 1.0174E+03 4.2100E+03 1.7348E+02
12 4.2894E+03 1.0075E+03 4.1161E+03 1.7334E+02
13 4.1778E+03 9.9485E+02 4.0049E+03 1.7286E+02
14 4.0458E+03 9.7844E+02 3.8737E+03 1.7211E+02
15 3.8904E+03 9.5876E+02 3.7192E+03 1.7120E+02
16 3.7080E+03 9.3516E+02 3.5379E+03 1.7008E+02
17 3.4951E+03 9.0686E+02 3.3264E+03 1.6870E+02
18 3.2483E+03 8.7292E+02 3.0813E+03 1.6700E+02
19 2.9646E+03 8.3225E+02 2.7997E+03 1.6487E+02
20 2.6420E+03 7.8351E+02 2.4798E+03 1.6216E+02
21 2.2805E+03 7.2516E+02 2.1218E+03 1.5866E+02
22 1.8836E+03 6.5534E+02 1.7296E+03 1.5399E+02
23 1.4601E+03 5.7199E+02 1.3126E+03 1.4749E+02
24 1.0276E+03 4.7287E+02 8.8972E+02 1.3789E+02
25 6.1599E+02 3.5624E+02 4.9364E+02 1.2234E+02
26 2.7169E+02 2.2367E+02 1.7782E+02 9.3872E+01
27 5.3057E+01 9.1603E+01 1.5509E+01 3.7548E+01
28 1.7214E+01 7.7245E+01 3.3191E+00 1.3895E+01
29 1.8145E+02 2.9044E+02 6.2059E+01 1.1939E+02
30 7.2349E+00 4.9810E+01 6.4026E-01 6.5946E+00
31 1.2054E+02 2.5797E+02 9.9233E+01 2.1305E+01
32 1.4809E+01 8.6521E+01 9.5253E+00 5.2838E+00
33 2.0878E+01 1.0178E+02 1.6473E+01 4.4050E+00
34 2.0994E-01 9.5202E+00 2.0993E-01 7.8717E-06
35 2.0068E+01 1.0167E+02 1.8041E+01 2.0268E+00
36 3.9038E+00 4.3926E+01 3.6687E+00 2.3514E-01
37 1.1785E+00 2.3879E+01 6.5438E-01 5.2416E-01
38 6.4155E+00 5.7523E+01 5.2804E+00 1.1351E+00
39 5.1738E-01 1.6230E+01 4.2510E-01 9.2282E-02
40 2.0841E+00 3.2374E+01 1.5969E+00 4.8718E-01
41 1.3254E-01 8.1889E+00 1.0181E-01 3.0729E-02
42 8.7666E-01 2.1152E+01 7.0195E-01 1.7471E-01
43 8.1483E-02 6.4349E+00 6.4906E-02 1.6576E-02
44 2.4384E-01 1.1105E+01 1.9054E-01 5.3301E-02
45 1.0902E-02 2.3509E+00 8.5155E-03 2.3868E-03
46 1.3212E-01 8.1960E+00 1.0477E-01 2.7346E-02
47 1.6756E-02 2.9167E+00 1.3247E-02 3.5094E-03
48 2.2851E-02 3.4031E+00 1.7975E-02 4.8761E-03
49 1.1862E-04 2.4529E-01 9.2877E-05 2.5745E-05
50 2.4812E-02 3.5495E+00 1.9590E-02 5.2228E-03
51 5.3733E-03 1.6514E+00 4.2321E-03 1.1412E-03
52 7.6887E-04 6.2447E-01 6.0868E-04 1.6019E-04
53 8.7445E-03 2.1068E+00 6.9103E-03 1.8342E-03
54 1.0815E-03 7.4076E-01 8.5440E-04 2.2709E-04
55 1.5880E-03 8.9742E-01 1.2514E-03 3.3663E-04
56 1.2139E-05 7.8471E-02 9.5361E-06 2.6030E-06
57 1.6129E-03 9.0464E-01 1.2720E-03 3.4088E-04
58 3.3626E-04 4.1303E-01 2.6492E-04 7.1340E-05
59 6.1596E-05 1.7676E-01 4.8685E-05 1.2911E-05
60 5.5577E-04 5.3101E-01 4.3862E-04 1.1715E-04
61 6.1824E-05 1.7710E-01 4.8790E-05 1.3034E-05
62 1.2079E-04 2.4753E-01 9.5259E-05 2.5532E-05
63 2.4460E-06 3.5225E-02 1.9283E-06 5.1770E-07
64 9.5028E-05 2.1956E-01 7.4966E-05 2.0062E-05
65 1.6745E-05 9.2166E-02 1.3208E-05 3.5373E-06
66 7.2639E-06 6.0702E-02 5.7305E-06 1.5334E-06
67 2.9697E-05 1.2274E-01 2.3428E-05 6.2691E-06
68 1.8966E-06 3.1018E-02 1.4961E-06 4.0044E-07
69 1.2317E-05 7.9045E-02 9.7159E-06 2.6016E-06
70 1.1369E-06 2.4015E-02 8.9676E-07 2.4010E-07
71 3.4814E-06 4.2024E-02 2.7463E-06 7.3505E-07
72 1.5984E-07 9.0046E-03 1.2609E-07 3.3748E-08
73 1.8481E-06 3.0618E-02 1.4578E-06 3.9028E-07
74 2.3023E-07 1.0807E-02 1.8161E-07 4.8618E-08
75 3.3146E-07 1.2967E-02 2.6147E-07 6.9990E-08
76 2.2993E-09 1.0800E-03 1.8139E-09 4.8549E-10
77 3.4267E-07 1.3184E-02 2.7031E-07 7.2360E-08
78 7.2207E-08 6.0522E-03 5.6959E-08 1.5247E-08
79 1.2384E-08 2.5064E-03 9.7690E-09 2.6152E-09
80 1.1883E-07 7.7639E-03 9.3734E-08 2.5092E-08
81 1.3622E-08 2.6287E-03 1.0746E-08 2.8766E-09
82 2.4613E-08 3.5335E-03 1.9415E-08 5.1972E-09
83 4.0341E-10 4.5237E-04 3.1822E-10 8.5182E-11
84 2.0757E-08 3.2449E-03 1.6374E-08 4.3832E-09
85 3.8433E-09 1.3963E-03 3.0317E-09 8.1156E-10
86 1.3323E-09 8.2210E-04 1.0510E-09 2.8134E-10
87 6.6738E-09 1.8400E-03 5.2646E-09 1.4093E-09
88 5.1059E-10 5.0893E-04 4.0278E-10 1.0782E-10
89 2.3349E-09 1.0883E-03 1.8418E-09 4.9303E-10
90 1.6543E-10 2.8969E-04 1.3050E-10 3.4933E-11
91 8.8138E-10 6.6866E-04 6.9526E-10 1.8612E-10
92 7.0779E-11 1.8948E-04 5.5833E-11 1.4946E-11
93 1.5761E-07 8.9415E-03 1.2433E-07 3.3280E-08
94 3.7749E-08 4.3760E-03 2.9778E-08 7.9712E-09
95 2.3965E-09 1.1026E-03 1.8904E-09 5.0606E-10
96 5.9020E-08 5.4717E-03 4.6558E-08 1.2463E-08
97 9.4078E-09 2.1846E-03 7.4212E-09 1.9866E-09
98 6.1064E-09 1.7600E-03 4.8170E-09 1.2895E-09
99 1.7430E-08 2.9735E-03 1.3749E-08 3.6805E-09
100 7.2570E-10 6.0674E-04 5.7246E-10 1.5324E-10
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