Table S1. Calculated Nuclear Independent Chemical Shift (NICS) for benzenoid rings of 1BX, 1TX (X = CH2, NH, O), tautomerization (TS) and inversion transition states (TSinv) at B3LYP/6-311++G**//B3LYP/6-31G* level of theory.
Structure / NICS(0) / NICS(0.5) / NICS(1) / NICS(1.5) / NICS(2) / NICS(2.5) / NICS(3)1BCH2 / -8.45 / -10.59 / -10.86 / -7.86 / -4.90 / -3.03 / -1.95
TSinv / -6.10 / -7.57 / -8.06 / -6.08 / -3.86 / -2.35 / -1.46
TS / -4.52 / -6.38 / -7.69 / -6.30 / -4.33 / -2.92 / -2.05
1TCH2 / 0.04 / -0.59 / -1.75 / -1.72 / -1.25 / -0.89 / -0.66
1BNH / -5.02 / -5.30 / -5.58 / -4.10 / -2.45 / -1.38 / -0.79
TSinv (6)*
TSinv (7) / -0.26
24.92 / -1.28
23.36 / -2.24
18.59 / -1.65
12.79 / -0.70
8.20 / -0.10
5.19 / 0.18
3.33
TS / -4.73 / -6.50 / -7.61 / -6.18 / -4.27 / -2.90 / -2.04
1TNH / -0.48 / -1.12 / -2.11 / -1.95 / -1.45 / -1.08 / -0.82
1BO / -8.38 / -8.97 / -8.95 / -6.57 / -4.10 / -2.50 / -1.59
TSinv (6)*
TSinv (7) / -4.45
17.41 / -5.33
15.98 / -5.56
12.17 / -4.02
8.03 / -2.34
4.97 / -1.25
3.03 / -0.65
1.87
TS / -5.92 / -7.28 / -8.42 / -6.91 / -4.77 / -3.21 / -2.23
1TO / -0.94 / -1.57 / -2.56 / -2.32 / -1.68 / -1.20 / -0.87
*In TSinv of 1BNH and 1BO, the NICS values of the seven-membered rings are reported besides those of benzenoid rings identified with numbers 7 and 6.
Table S2. Calculated Nuclear Independent Chemical Shift (NICS) for benzenoid rings of 2BX, 2TX (X = CH2, NH, O), tautomerizations (TS) and inversion transition states (TSinv) at B3LYP/6-311++G**//B3LYP/6-31G* level of theory.
Structure / NICS(0) / NICS(0.5) / NICS(1) / NICS(1.5) / NICS(2) / NICS(2.5) / NICS(3)2BCH2 / -4.83 / -6.17 / -7.27 / -5.85 / -3.92 / -2.58 / -1.77
TSinv / 6.97 / 5.54 / 3.00 / 1.53 / 0.94 / 0.66 / 0.49
TS / -7.43 / -8.86 / - 9.53 / -7.35 / -4.82 / -3.12 / -2.11
2TCH2 / -7.59 / -9.48 / -9.94 / -7.40 / -4.70 / -2.92 / -1.88
2BNH / 1.59 / 0.15 / -1.83 / -1.98 / -1.35 / -0.84 / -0.53
TSinv(6)* / 36.14 / 34.82 / 28.16 / 19.90 / 13.79 / 9.79 / 7.20
TSinv(7) / 87.56 / 84.00 / 69.44 / 49.42 / 32.73 / 21.44 / 14.34
TS / -6.89 / -8.22 / -8.95 / - 6.98 / -4.61 / -2.98 / -2.00
2TNH / -7.80 / -9.69 / -10.12 / -7.49 / -4.71 / -2.91 / -1.87
2BO / -0.25 / -1.55 / -3.16 / -2.87 / -1.95 / -1.26 / -0.85
TSinv(6)* / 19.21 / 17.95 / 13.76 / 9.40 / 6.43 / 4.53 / 3.31
TSinv(7) / 44.74 / 42.23 / 33.98 / 23.65 / 15.44 / 10.04 / 6.68
TS / -7.31 / -9.10 / -10.04 / -7.87 / -5.24 / -3.44 / -2.35
2TO / -8.01 / -9.87 / -10.22 / -7.55 / -4.78 / -2.98 / -1.93
*In TSinv of 2BNH and 2BO, the NICS values of the seven-membered rings are reported besides those of benzenoid rings identified with numbers 7 and 6.
Table S3. Calculated Nuclear Independent Chemical Shift (NICS) for benzenoid rings of 3BX, 3TX (X = CH2, NH, O), tautomerizations (TS) and inversion transition states (TSinv) at B3LYP/6-311++G**//B3LYP/6-31G* level of theory.
Structure / NICS(0) / NICS(0.5) / NICS(1) / NICS(1.5) / NICS(2) / NICS(2.5) / NICS(3)3BCH2 / -7.95 / -9.43 / -9.74 / -7.31 / -4.72 / -2.98 / -1.93
TSinv / -5.84 / -7.34 / -7.83 / -5.90 / -3.77 / -2.33 / -1.47
TS / -2.5 / -3.97 / -5.34 / -4.56 / -3.23 / -2.24 / -1.59
3TCH2 / 0.24 / -1.44 / -3.18 / -2.95 / -2.12 / -1.48 / -1.06
3BNH / -4.37 / -5.13 / -5.63 / -4.17 / -2.51 / -1.43 / -0.82
TSinv(6)* / -0.22 / -1.64 / -2.90 / -2.20 / -1.09 / -0.40 / -0.07
TSinv(7) / 21.85 / 20.39 / 16.09 / 11.01 / 7.03 / 4.43 / 2.83
TS / -3.82 / -5.31 / -6.47 / -5.27 / -3.62 / -2.44 / -1.71
3TNH / -3.09 / -4.49 / -5.77 / -4.84 / -3.40 / -2.33 / -1.64
3BO / -7.03 / -8.23 / -8.55 / -6.40 / -4.07 / -2.51 / -1.59
TSinv(6)* / -3.01 / -4.40 / -5.29 / -4.06 / -2.49 / -1.42 / -0.80
TSinv(7) / 15.69 / 14.30 / 10.78 / 7.07 / 4.35 / 2.62 / 1.61
TS / -5.56 / -7.05 / -7.93 / -6.25 / -4.23 / -2.82 / -1.95
3TO / -1.78 / - 3.23 / -4.74 / -4.09 / - 2.87 / -1.95 / -1.37
*In TSinv of 3BNH and 3BO, the NICS values of the seven-membered rings are reported besides those of benzenoid rings identified with numbers 7 and 6.
TableS4.Selected NBO atomic charges for 1BX/1TX (X=CH2,NH and O)as well as tautomerization (TS) and inversion (TSinv) transition states at B3LYP/6-311++G**//B3LYP/6-31G* level of theory.
structure / Atomic chargeC1 / C2 / C3 / C4 / C5 / X6 / C7 / C8 / C9 / C10 / C11 / H14 / H15
1BCH2 / 0.853 / -0.260 / -0.005 / -0.607 / 0.042 / -0.407 / -0.170 / -0.232 / -0.366 / -0.336 / -0.100 / 0.123 / 0.162
TSinv / 0.965 / -0.838 / -0.024 / -0.691 / 0.149 / -1.039 / 0.696 / -0.017 / -0.375 / -0.187 / -0.215 / 0.161 / 0.161
TS / 0.151 / 0.147 / 0.093 / -0.458 / 0.025 / -0.932 / -0.159 / 0.286 / -0.179 / -0.452 / -0.145 / 0.172 / 0.156
1TCH2 / 0.178 / 0.082 / -0.042 / -0.382 / 0.003 / -0.900 / -0.014 / 0.289 / -0.222 / -0.467 / -0.174 / 0.171 / 0.160
1BNH / 1.904 / 0.080 / -0.482 / -0.041 / -0.269 / 0.059 / -2.129 / 0.034 / -0.356 / -0.214 / -0.052 / 0.239 / -
TSinv / 2.435 / -0.571 / 0.026 / -0.443 / -0.029 / -0.009 / -1.793 / -0.244 / -0.386 / -0.245 / -0.233 / 0.284 / -
TS / 0.958 / -0.204 / -0.242 / -0.157 / -0.436 / 0.060 / -0.946 / 0.064 / -0.277 / -0.288 / -0.070 / 0.227 / -
1TNH / -0.061 / -0.219 / -0.238 / -0.170 / -0.509 / -0.061 / -0.006 / 0.271 / -0.056 / -0.365 / -0.133 / 0.211 / -
1BO / 2.178 / -0.101 / -0.347 / -0.089 / -0.182 / -0.092 / -2.038 / -0.098 / -0.245 / -0.284 / -0.042 / - / -
TSinv / 2.265 / -0.769 / 0.103 / -0.268 / 0.057 / -0.120 / -1.785 / -0.084 / -0.279 / -0.209 / -0.251 / - / -
TS / 1.469 / -0.270 / -0.204 / -0.046 / -0.307 / 0.035 / -1.383 / -0.009 / -0.163 / -0.360 / -0.036 / - / -
1TO / 1.085 / -0.339 / -0.268 / -0.010 / -0.287 / -0.022 / -0.857 / -0.118 / -0.094 / -0.349 / -0.036 / - / -
TableS5.Selected NBO atomic charges for 2BXto 2TX (X=CH2,NH and O)as well as tautomerization (TS) and inversion (TSinv) transition states at B3LYP/6-311++G**//B3LYP/6-31G* level of theory.
structure / Atomic chargeC1 / C2 / X3 / C4 / C5 / C6 / C7 / C8 / C9 / C10 / C11 / H14 / H15
2BCH2 / -0.172 / 0.178 / -0.534 / 0.125 / -0.693 / -0.025 / 0.218 / -0.102 / -0.141 / -0.277 / -0.149 / 0.165 / 0.155
TSinv / 0.269 / 0.432 / -1.471 / 0.323 / -0.629 / 0.165 / 0.245 / -0.190 / -0.157 / -0.298 / -0.212 / 0.158 / 0.142
TS / -0.259 / 0.150 / -0.541 / 0.114 / -0.711 / 0.010 / 0.277 / -0.031 / -0.133 / -0.265 / -0.208 / 0.163 / 0.153
2TCH2 / -0.068 / -0.227 / -0.780 / 0.271 / -0.523 / 0.245 / 0.734 / -0.609 / -0.160 / -0.325 / -0.207 / 0.157 / 0.157
2BNH / -0.014 / -0.778 / -0.037 / -0.248 / 0.029 / -0.295 / 0.928 / -0.302 / -0.025 / -0.378 / -0.330 / 0.128 / -
TSinv / 0.220 / -0.778 / -0.108 / -0.592 / -0.297 / -0.271 / 1.751 / -0.910 / 0.156 / -0.410 / -0.204 / 0.144 / -
TS / 0.288 / -0.827 / 0.000 / -0.398 / 0.191 / -0.571 / 0.699 / -0.134 / -0.053 / -0.381 / -0.294 / 0.133 / -
2TNH / 0.423 / -0.728 / -0.109 / -0.341 / -0.037 / -0.385 / 0.425 / -0.104 / -0.170 / -0.272 / -0.197 / 0.133 / -
2BO / 0.290 / -0.936 / -0.075 / -0.265 / -0.030 / -0.007 / 0.840 / -0.419 / -0.030 / -0.302 / -0.320 / - / -
TSinv / 0.356 / -0.607 / -0.115 / -0.502 / -0.075 / -0.548 / 1.255 / -0.429 / -0.048 / -0.332 / -0.212 / - / -
TS / 0.744 / -1.033 / -0.023 / -0.278 / -0.012 / -0.069 / 0.489 / -0.454 / -0.043 / -0.308 / -0.268 / - / -
2TO / 0.537 / -0.856 / -0.080 / -0.283 / 0.138 / -0.264 / 0.514 / -0.341 / -0.178 / -0.260 / -0.190 / - / -
TableS6. Selected NBO atomic charges for 3BXand 3TX (X=CH2,NH and O)as well as tautomerization (TS) and inversion (TSinv) transition states at B3LYP/6-311++G**//B3LYP/6-31G* level of theory.
structure / Atomic chargeC1 / C2 / C3 / X4 / C5 / C6 / C7 / C8 / C9 / C10 / C11 / H14 / H15
3BCH2 / 0.444 / -0.532 / -0.023 / -0.627 / -0.017 / -0.573 / 0.759 / -0.426 / -0.156 / -0.291 / -0.157 / 0.191 / 0.168
TSinv / 0.973 / -0.822 / 0.279 / -1.233 / 0.317 / -0.498 / 0.267 / -0.074 / -0.273 / -0.222 / -0.207 / 0.178 / 0.126
TS / 0.448 / -0.442 / -0.089 / -0.709 / -0.109 / -0.382 / 0.735 / -0.611 / -0.063 / -0.293 / -0.151 / 0.148 / 0.156
3TCH2 / 0.470 / -0.225 / -0.121 / -0.704 / -0.079 / -0.225 / 0.656 / -0.603 / -0.168 / -0.199 / -0.538 / 0.152 / 0.148
3BNH / 0.504 / -0.158 / -0.525 / -0.107 / -0.829 / 0.456 / 0.710 / -0.931 / -0.022 / -0.306 / -0.207 / 0.101 / -
TSinv / 0.641 / -0.299 / -0.484 / -0.129 / -0.861 / 0.438 / 0.906 / -1.067 / -0.033 / -0.326 / -0.205 / 0.100 / -
TS / -0.305 / 0.563 / -0.794 / -0.032 / -0.718 / 0.340 / 0.095 / -0.253 / -0.101 / -0.236 / -0.099 / 0.255 / -
3TNH / 0.417 / -0.185 / -0.435 / -0.088 / -0.306 / -0.269 / 0.502 / -0.450 / -0.147 / -0.139 / -0.470 / 0.207 / -
3BO / 0.289 / -0.009 / -0.447 / -0.114 / -0.724 / 0.415 / 0.461 / -0.459 / -0.170 / -0.268 / -0.203 / - / -
TSinv / 0.611 / -0.316 / -0.505 / -0.116 / -0.738 / 0.279 / 0.658 / -0.491 / -0.171 / -0.227 / -0.227 / - / -
TS / -0.376 / 0.429 / -0.510 / -0.024 / -0.687 / 0.633 / 0.228 / -0.531 / 0.020 / -0.263 / -0.234 / - / -
3TO / 0.353 / -0.125 / -0.330 / -0.075 / -0.702 / 0.624 / 0.063 / -0.521 / -0.088 / -0.139 / -0.345 / - / -
B3LYP/6-31G* and MP2/6-31G*calculated xyz coordinates for optimized geometries of nBX, nTX (n = 1-3 and X = CH2, NH, and O), showing transition states for tautomerizations (TS) and inversions (TSinv).
B3LYP/6-31G*
HF=-425.1675533
1BCH2
1 6 0 0.299208 0.732863 0.210051
2 6 0 -0.907116 1.546386 0.362091
3 6 0 -2.176320 1.229900 -0.002947
4 6 0 -2.623256 -0.021276 -0.592128
5 6 0 -2.064637 -1.223659 -0.358784
6 6 0 -0.967265 -1.415288 0.659397
7 6 0 0.297348 -0.682494 0.260592
8 6 0 1.482884 -1.379050 0.001246
9 6 0 2.674679 -0.707264 -0.263689
10 6 0 2.694892 0.690296 -0.266163
11 6 0 1.521242 1.395077 -0.026394
12 1 0 -0.730755 2.569152 0.693709
13 1 0 -2.920519 2.022577 0.065516
14 1 0 -3.471055 0.042638 -1.273467
15 1 0 -2.418505 -2.095896 -0.904732
16 1 0 -0.752030 -2.479556 0.797001
17 1 0 -1.309290 -1.024214 1.630033
18 1 0 1.472375 -2.466089 0.037741
19 1 0 3.587207 -1.269285 -0.443867
20 1 0 3.621461 1.225216 -0.456361
21 1 0 1.531153 2.482509 -0.045205
HF=-441.1986766
1BNH
1 6 0 -0.289115 0.741228 -0.130266
2 6 0 0.914158 1.579850 -0.277413
3 6 0 2.195423 1.258102 -0.009995
4 6 0 2.715905 -0.039961 0.398298
5 6 0 2.114619 -1.224496 0.187365
6 6 0 -0.291971 -0.673982 -0.170257
7 6 0 -1.493402 -1.367675 -0.007270
8 6 0 -2.707208 -0.694698 0.160526
9 6 0 -2.722520 0.694653 0.194726
10 6 0 -1.519086 1.389210 0.052611
11 1 0 0.706737 2.609299 -0.564457
12 1 0 2.934574 2.052855 -0.101317
13 1 0 3.693122 -0.060477 0.872235
14 1 0 2.618778 -2.143731 0.479634
15 1 0 -1.481829 -2.455775 -0.036274
16 1 0 -3.627665 -1.263465 0.259472
17 1 0 -3.654395 1.237688 0.322160
18 1 0 -1.524376 2.476492 0.075735
19 7 0 0.881175 -1.430583 -0.447764
20 1 0 0.666018 -2.412199 -0.562802
HF=-461.0579765
1BO
1 6 0 -0.262929 0.760107 -0.162595
2 6 0 0.950571 1.570183 -0.299652
3 6 0 2.211281 1.193408 0.003742
4 6 0 2.616194 -0.121872 0.479659
5 6 0 1.964027 -1.266304 0.235085
6 6 0 -0.273907 -0.647872 -0.224136
7 6 0 -1.445339 -1.374556 -0.034933
8 6 0 -2.652099 -0.710932 0.193304
9 6 0 -2.676524 0.683376 0.239154
10 6 0 -1.495668 1.400434 0.061475
11 1 0 0.784146 2.605623 -0.591442
12 1 0 2.996011 1.944654 -0.061738
13 1 0 3.520302 -0.189594 1.080363
14 1 0 2.298928 -2.228729 0.615153
15 1 0 -1.397683 -2.456640 -0.104905
16 1 0 -3.567427 -1.282439 0.319001
17 1 0 -3.610856 1.211171 0.407731
18 1 0 -1.513208 2.487012 0.101859
19 8 0 0.859518 -1.375861 -0.589078
HF=-425.1171849
1TCH2
1 6 0 -0.126720 0.857860 0.192018
2 6 0 1.018785 1.611713 0.151802
3 6 0 2.272286 1.045476 -0.267934
4 6 0 2.382358 -0.272303 -0.573476
5 6 0 1.306023 -1.219851 -0.252411
6 6 0 0.804967 -1.352976 1.150622
7 6 0 -0.046439 -0.633303 0.115424
8 6 0 -1.278221 -1.325669 -0.316477
9 6 0 -2.460679 -0.677383 -0.396336
10 6 0 -2.553961 0.730069 -0.073020
11 6 0 -1.437745 1.453754 0.212089
12 1 0 0.946468 2.690026 0.273744
13 1 0 3.102818 1.719921 -0.461686
14 1 0 3.256629 -0.651276 -1.096057
15 1 0 1.290508 -2.132768 -0.847612
16 1 0 1.271433 -0.736693 1.912739
17 1 0 0.450495 -2.325756 1.475757
18 1 0 -1.209630 -2.393325 -0.516664
19 1 0 -3.360963 -1.212592 -0.686791
20 1 0 -3.526722 1.213526 -0.099143
21 1 0 -1.504947 2.524615 0.391907
HF=-441.1489887
1TNH
1 6 -0.000154498 -0.000038459 0.000015048
2 6 0.000121143 0.000007616 -0.000009544
3 6 0.000018974 -0.000002229 -0.000002996
4 6 0.000013626 0.000022876 -0.000002083
5 6 0.017516919 0.030484537 0.004323711
6 6 -0.017585092 -0.030493844 -0.004503364
7 6 -0.000004362 0.000014760 0.000015772
8 6 0.000003549 -0.000000462 0.000013288
9 6 -0.000047052 -0.000028980 0.000020874
10 6 0.000064183 0.000001667 -0.000023425
11 1 -0.000018733 -0.000018312 0.000005121
12 1 -0.000002529 0.000009744 0.000008651
13 1 -0.000007006 0.000007247 -0.000003741
14 1 0.000016530 0.000021720 -0.000007528
15 1 -0.000005557 -0.000001738 0.000006152
16 1 -0.000005125 0.000015567 -0.000009526
17 1 0.000008005 -0.000001246 -0.000009939
18 1 -0.000004080 -0.000001124 0.000012948
19 7 0.000098926 -0.000006942 0.000176623
20 1 -0.000027820 0.000007603 -0.000026042
HF=-461.0176067
1TO
1 6 0 -0.121522 0.858034 0.148374
2 6 0 1.041934 1.588020 0.136869
3 6 0 2.300618 0.996869 -0.209021
4 6 0 2.399651 -0.328091 -0.498869
5 6 0 1.276102 -1.224086 -0.219267
6 6 0 -0.043478 -0.630376 0.086100
7 6 0 -1.291011 -1.350538 -0.222035
8 6 0 -2.467135 -0.691435 -0.318839
9 6 0 -2.545266 0.737306 -0.104393
10 6 0 -1.423425 1.469586 0.133264
11 1 0 0.986959 2.669224 0.242875
12 1 0 3.153653 1.653580 -0.360595
13 1 0 3.286138 -0.737713 -0.974583
14 1 0 1.299114 -2.206911 -0.694192
15 1 0 -1.230118 -2.431121 -0.318824
16 1 0 -3.381849 -1.238588 -0.531979
17 1 0 -3.516401 1.222211 -0.146799
18 1 0 -1.482828 2.546326 0.274860
19 8 0 0.765813 -1.253593 1.114517
HF=-425.1368127
2BCH2
1 6 0 -0.241500 -0.715764 -0.060654
2 6 0 0.904009 -1.473942 0.073082
3 6 0 2.136088 -0.971256 0.749095
4 6 0 2.687017 -0.042006 -0.291544
5 6 0 2.103797 1.174576 -0.508680
6 6 0 0.823769 1.566391 -0.038048
7 6 0 -0.279666 0.730809 0.159132
8 6 0 -1.576143 1.332904 0.351819
9 6 0 -2.730890 0.631150 0.164061
10 6 0 -2.685458 -0.740673 -0.246493
11 6 0 -1.487046 -1.375795 -0.379222
12 1 0 0.895600 -2.497291 -0.298114
13 1 0 2.827894 -1.783100 0.987443
14 1 0 1.895712 -0.424752 1.672059
15 1 0 3.567769 -0.338378 -0.856869
16 1 0 2.641353 1.901504 -1.117358
17 1 0 0.613936 2.635361 -0.025393
18 1 0 -1.612109 2.391545 0.598818
19 1 0 -3.693480 1.119710 0.289762
20 1 0 -3.612811 -1.274362 -0.436076
21 1 0 -1.447724 -2.428599 -0.649555
HF=-441.158448
2BNH
1 6 0 0.239902 -0.711085 -0.043427
2 6 0 -0.877213 -1.471855 0.148576
3 7 0 -2.089174 -0.964788 0.667227
4 6 0 -2.696965 -0.024983 -0.236098
5 6 0 -2.132839 1.172574 -0.465945
6 6 0 -0.824560 1.574141 0.002764
7 6 0 0.271446 0.754942 0.144761
8 6 0 1.581513 1.348844 0.339537
9 6 0 2.726231 0.644953 0.140807
10 6 0 2.680426 -0.741379 -0.258837
11 6 0 1.488262 -1.380592 -0.363517
12 1 0 -0.827966 -2.543782 -0.048145
13 1 0 -2.728323 -1.709653 0.917854
14 1 0 -3.612303 -0.332277 -0.741630
15 1 0 -2.668332 1.871109 -1.107297
16 1 0 -0.646449 2.645738 0.085296
17 1 0 1.622047 2.406935 0.587947
18 1 0 3.691757 1.131089 0.253959
19 1 0 3.608752 -1.271867 -0.451290
20 1 0 1.447827 -2.437142 -0.619012
HF=-461.0198671
2BO
1 6 0 0.237570 -0.712481 -0.033802
2 6 0 -0.879050 -1.472636 0.138518
3 6 0 -2.679202 -0.100434 -0.204361
4 6 0 -2.166478 1.120481 -0.440171
5 6 0 -0.857473 1.554980 -0.025371
6 6 0 0.253467 0.754360 0.132369
7 6 0 1.554403 1.370311 0.302694
8 6 0 2.707226 0.673535 0.123778
9 6 0 2.675882 -0.723055 -0.237999
10 6 0 1.493112 -1.380113 -0.333058
11 1 0 -0.888741 -2.543129 -0.061960
12 1 0 -3.606789 -0.474327 -0.631222
13 1 0 -2.768869 1.812470 -1.026113
14 1 0 -0.694272 2.630480 0.017758
15 1 0 1.582776 2.434975 0.522337
16 1 0 3.667450 1.172231 0.223915
17 1 0 3.610854 -1.247001 -0.415725
18 1 0 1.463535 -2.442176 -0.564000
19 8 0 -2.050336 -0.981651 0.674928
HF=-425.1596028
2TCH2
1 6 0 0.188661 -0.597450 -0.147774
2 6 0 -1.181139 -1.164314 -0.259215
3 6 0 -2.164261 -1.047398 0.882417
4 6 0 -2.362952 -0.184793 -0.345730
5 6 0 -2.032919 1.254836 -0.277692
6 6 0 -0.783817 1.692991 -0.034670
7 6 0 0.367814 0.795192 0.037237
8 6 0 1.668870 1.300328 0.192832
9 6 0 2.777858 0.459698 0.145521
10 6 0 2.600062 -0.907823 -0.077650
11 6 0 1.312809 -1.424456 -0.230165
12 1 0 -1.254273 -2.076887 -0.847113
13 1 0 -1.834965 -0.553321 1.791973
14 1 0 -2.849676 -1.876925 1.032421
15 1 0 -3.192561 -0.457080 -0.994856
16 1 0 -2.842376 1.966439 -0.424936
17 1 0 -0.586272 2.760058 0.044075
18 1 0 1.803986 2.370066 0.338139
19 1 0 3.776548 0.869311 0.271192
20 1 0 3.459186 -1.571580 -0.126505
21 1 0 1.174498 -2.490953 -0.395054
HF=-441.1893545
2TNH
1 6 0 0.185259 -0.603093 -0.141602
2 6 0 -1.171726 -1.196645 -0.227364
3 6 0 -2.357472 -0.257770 -0.312592
4 6 0 -2.069985 1.190990 -0.283031
5 6 0 -0.829394 1.666239 -0.051407
6 6 0 0.339008 0.796120 0.028050
7 6 0 1.632167 1.326203 0.172084
8 6 0 2.753360 0.503274 0.126980
9 6 0 2.599624 -0.871118 -0.079523
10 6 0 1.322723 -1.413896 -0.217011
11 1 0 -1.231984 -2.160930 -0.729777
12 1 0 -3.236084 -0.572228 -0.872218
13 1 0 -2.899605 1.874989 -0.443903
14 1 0 -0.658486 2.738821 0.010503
15 1 0 1.749835 2.399362 0.305496
16 1 0 3.745686 0.930897 0.241594
17 1 0 3.471424 -1.518037 -0.125018
18 1 0 1.200619 -2.484390 -0.365722
19 7 0 -2.121008 -1.080067 0.895162
20 1 0 -1.715733 -0.489838 1.625416
HF=-461.0558917
2TO
1 6 0 0.189128 -0.605521 -0.129960
2 6 0 -1.169626 -1.191785 -0.219159
3 6 0 -2.342970 -0.272736 -0.290704
4 6 0 -2.085546 1.182642 -0.263136
5 6 0 -0.844335 1.658473 -0.045654
6 6 0 0.329373 0.794734 0.032874
7 6 0 1.618810 1.334307 0.164941
8 6 0 2.745042 0.516705 0.118754
9 6 0 2.601478 -0.859489 -0.077970
10 6 0 1.326713 -1.411642 -0.206330
11 1 0 -1.242651 -2.183673 -0.667860
12 1 0 -3.250977 -0.615509 -0.786630
13 1 0 -2.922573 1.858406 -0.417060
14 1 0 -0.674012 2.731738 0.009525
15 1 0 1.731786 2.408494 0.292767
16 1 0 3.734975 0.951758 0.226003
17 1 0 3.477822 -1.500158 -0.121915
18 1 0 1.210006 -2.483841 -0.347570
19 8 0 -2.034097 -1.005167 0.913851
HF=-425.1632135
3BCH2
1 6 0 -0.301529 0.712280 -0.136980
2 6 0 0.888189 1.535693 -0.378421
3 6 0 2.162730 1.244805 -0.071072
4 6 0 2.584210 0.000001 0.674673
5 6 0 2.162730 -1.244806 -0.071075
6 6 0 0.888191 -1.535692 -0.378428
7 6 0 -0.301531 -0.712280 -0.136978
8 6 0 -1.534074 -1.382298 0.007089
9 6 0 -2.729271 -0.699684 0.185582
10 6 0 -2.729271 0.699684 0.185577
11 6 0 -1.534076 1.382297 0.007083
12 1 0 0.687530 2.498676 -0.847540
13 1 0 2.940016 1.951334 -0.356350
14 1 0 2.126196 -0.000002 1.676172
15 1 0 3.667486 -0.000003 0.827754
16 1 0 2.940019 -1.951330 -0.356355
17 1 0 0.687528 -2.498670 -0.847555
18 1 0 -1.535299 -2.469704 -0.019261
19 1 0 -3.657977 -1.250002 0.310057
20 1 0 -3.657979 1.249998 0.310049
21 1 0 -1.535299 2.469704 -0.019274
HF=-441.2008735
3BNH
1 6 0 0.325273 -0.707353 -0.134290
2 6 0 -0.884399 -1.524844 -0.309152
3 6 0 -2.157324 -1.221535 0.008908
4 6 0 -2.157255 1.221723 0.009449
5 6 0 -0.884353 1.524818 -0.308949
6 6 0 0.325282 0.707199 -0.135024
7 6 0 1.545319 1.381981 0.010817
8 6 0 2.752554 0.696534 0.161253
9 6 0 2.752531 -0.696493 0.162000
10 6 0 1.545401 -1.382009 0.010975
11 1 0 -0.721725 -2.538257 -0.670194
12 1 0 -2.923820 -1.986702 -0.101653
13 1 0 -2.923731 1.987031 -0.099890
14 1 0 -0.721632 2.538483 -0.669349
15 1 0 1.544783 2.471052 -0.003686
16 1 0 3.682584 1.249597 0.269698
17 1 0 3.682663 -1.249490 0.269875
18 1 0 1.544749 -2.471100 -0.002324
19 7 0 -2.642064 -0.000069 0.504696
20 1 0 -3.647600 -0.000254 0.618739
HF=-461.0579744
3BO
1 6 0 -0.298150 0.707277 -0.147211
2 6 0 0.915679 1.498916 -0.360344
3 6 0 2.163752 1.166426 0.003392
4 6 0 2.163760 -1.166425 0.003314
5 6 0 0.915681 -1.498903 -0.360390
6 6 0 -0.298146 -0.707271 -0.147174
7 6 0 -1.518172 -1.386806 0.003310
8 6 0 -2.716785 -0.698669 0.173147
9 6 0 -2.716794 0.698654 0.173092
10 6 0 -1.518191 1.386798 0.003227
11 1 0 0.798776 2.474913 -0.828059
12 1 0 3.014940 1.823288 -0.161191
13 1 0 3.014980 -1.823209 -0.161397
14 1 0 0.798763 -2.474832 -0.828246
15 1 0 -1.517473 -2.475596 -0.012625
16 1 0 -3.646928 -1.248317 0.295811
17 1 0 -3.646946 1.248299 0.295701
18 1 0 -1.517516 2.475589 -0.012778
19 8 0 2.518200 -0.000015 0.668327
HF=-425.1254316
3TCH2
1 6 0 -1.575559 -1.414679 0.018900
2 6 0 -2.738222 -0.722699 0.126180
3 6 0 -2.738244 0.722650 0.126177
4 6 0 -1.575603 1.414666 0.018890
5 6 0 -0.296577 0.739311 -0.077742
6 6 0 -0.296553 -0.739282 -0.077747
7 6 0 0.868317 -1.423787 -0.285615
8 6 0 2.179539 -0.774131 -0.289768
9 6 0 2.179498 0.774173 -0.289696
10 6 0 0.868286 1.423835 -0.285582
11 6 0 2.656987 -0.000033 0.912136
12 1 0 -1.576240 -2.502416 0.013979
13 1 0 -3.684782 -1.250408 0.207608
14 1 0 -3.684821 1.250328 0.207602
15 1 0 -1.576321 2.502403 0.013963
16 1 0 0.830532 -2.490881 -0.494582
17 1 0 2.956875 -1.276053 -0.863174
18 1 0 2.956869 1.276102 -0.863051
19 1 0 0.830515 2.490929 -0.494547
20 1 0 3.726681 0.000002 1.097452
21 1 0 2.029472 -0.000149 1.797943
HF=-441.1590756
3TNH
1 6 0 -1.544679 -1.409068 0.011558
2 6 0 -2.714374 -0.717917 0.111083
3 6 0 -2.714380 0.717901 0.111089
4 6 0 -1.544690 1.409062 0.011572
5 6 0 -0.272860 0.734075 -0.072451
6 6 0 -0.272855 -0.734069 -0.072462
7 6 0 0.900154 -1.427858 -0.309816
8 6 0 2.197263 -0.812417 -0.226479
9 6 0 2.197265 0.812460 -0.226457
10 6 0 0.900144 1.427882 -0.309787
11 7 0 2.574478 -0.000022 0.922809
12 1 0 -1.544711 -2.496529 0.005430
13 1 0 -3.659134 -1.249641 0.185431
14 1 0 -3.659144 1.249617 0.185440
15 1 0 -1.544730 2.496524 0.005454
16 1 0 0.849336 -2.470315 -0.615346
17 1 0 3.043025 -1.312984 -0.693111
18 1 0 3.042974 1.312979 -0.693246
19 1 0 0.849308 2.470342 -0.615308
20 1 0 1.815799 -0.000159 1.608504
HF=-461.0237213
3TO
1 6 0 -1.545360 -1.411482 0.012330
2 6 0 -2.712599 -0.719473 0.104956
3 6 0 -2.712601 0.719466 0.104966
4 6 0 -1.545366 1.411480 0.012342
5 6 0 -0.270537 0.735991 -0.065363
6 6 0 -0.270534 -0.735990 -0.065362
7 6 0 0.897775 -1.431405 -0.280212
8 6 0 2.187509 -0.778848 -0.227500
9 6 0 2.187510 0.778864 -0.227502
10 6 0 0.897768 1.431409 -0.280218
11 1 0 -1.545010 -2.498739 0.009250
12 1 0 -3.658740 -1.249196 0.175156
13 1 0 -3.658744 1.249185 0.175180
14 1 0 -1.545019 2.498736 0.009278
15 1 0 0.858859 -2.485284 -0.544937
16 1 0 3.055040 -1.293102 -0.640138
17 1 0 3.055009 1.293063 -0.640277
18 1 0 0.858843 2.485295 -0.544918
19 8 0 2.487296 -0.000004 0.933848
HF=-425.1571692
TSinv (1BCH2)
1 6 0 -0.319953 0.720952 0.000214
2 6 0 0.843278 1.614796 0.000817
3 6 0 2.165895 1.351992 -0.000084
4 6 0 2.848078 0.067562 -0.000713
5 6 0 2.320111 -1.165875 -0.000360
6 6 0 0.892800 -1.638983 0.000474
7 6 0 -0.313107 -0.695761 0.000398
8 6 0 -1.545709 -1.363455 0.000197
9 6 0 -2.769168 -0.696959 -0.000175
10 6 0 -2.781510 0.696219 -0.000479
11 6 0 -1.571445 1.377770 -0.000297
12 1 0 0.570844 2.668936 0.001817
13 1 0 2.825869 2.217772 0.000287
14 1 0 3.935278 0.130259 -0.001406
15 1 0 3.026313 -1.996865 -0.000651
16 1 0 0.780304 -2.312943 0.866178
17 1 0 0.779533 -2.313476 -0.864704
18 1 0 -1.540686 -2.451943 0.000182
19 1 0 -3.697443 -1.261880 -0.000313
20 1 0 -3.718934 1.245498 -0.000820
21 1 0 -1.576706 2.465097 -0.000530
HF=-441.3149006
TSinv (1BNH)
1 6 0 0.296323 0.731456 -0.000386
2 6 0 -0.891502 1.608640 0.001891
3 6 0 -2.204460 1.295095 0.000845
4 6 0 -2.824612 -0.021900 -0.001517
5 6 0 -2.196284 -1.216542 -0.000787
6 6 0 0.302629 -0.687144 0.001341
7 6 0 1.526207 -1.364564 0.001368
8 6 0 2.749739 -0.688252 0.000441
9 6 0 2.760269 0.699448 -0.001485
10 6 0 1.538748 1.380025 -0.001406
11 1 0 -0.645414 2.669657 0.004489
12 1 0 -2.897065 2.135445 0.002785
13 1 0 -3.909301 -0.058601 -0.002784
14 1 0 -2.799548 -2.121683 -0.002173
15 1 0 1.521862 -2.454361 0.002540
16 1 0 3.677113 -1.255776 0.000876
17 1 0 3.695501 1.252688 -0.002688
18 1 0 1.541358 2.468725 -0.002661
19 7 0 -0.842728 -1.508213 -0.000525
20 1 0 -0.627758 -2.496173 0.001452
HF=-461.0544896
TSinv (1BO)
1 6 0 -0.274829 0.741479 0.000012
2 6 0 0.910323 1.616453 -0.000028
3 6 0 2.210524 1.276624 -0.000060
4 6 0 2.772303 -0.067837 0.000020
5 6 0 2.126132 -1.241621 0.000171
6 6 0 -0.291478 -0.672907 -0.000022
7 6 0 -1.496686 -1.368900 0.000013
8 6 0 -2.723086 -0.698804 0.000054
9 6 0 -2.739711 0.690179 0.000040
10 6 0 -1.526646 1.380528 0.000026
11 1 0 0.670351 2.677342 -0.000041
12 1 0 2.936894 2.086152 -0.000078
13 1 0 3.855658 -0.147392 0.000293
14 1 0 2.678842 -2.175842 0.000503
15 1 0 -1.450726 -2.453174 -0.000029
16 1 0 -3.647654 -1.268908 0.000076
17 1 0 -3.677449 1.237777 -0.000004
18 1 0 -1.536185 2.467764 0.000007
19 8 0 0.796148 -1.544361 -0.000262
HF=-425.1219993
TSinv (2BCH2)
1 6 0 0.273786 -0.722190 0.000011
2 6 0 -0.830925 -1.515622 -0.000243
3 6 0 -2.317478 -1.263270 0.000200
4 6 0 -2.832251 0.152331 -0.000387
5 6 0 -2.171508 1.324696 0.000097
6 6 0 -0.753123 1.607385 0.000265
7 6 0 0.326213 0.766135 0.000156
8 6 0 1.643965 1.384125 -0.000080
9 6 0 2.794922 0.671172 -0.000171
10 6 0 2.752496 -0.774180 0.000020
11 6 0 1.564952 -1.418874 0.000121
12 1 0 -0.615460 -2.585409 -0.000515
13 1 0 -2.754113 -1.795453 0.865898
14 1 0 -2.754791 -1.796454 -0.864508
15 1 0 -3.920969 0.211960 -0.000826
16 1 0 -2.795260 2.217822 0.000011
17 1 0 -0.515347 2.669917 0.000163
18 1 0 1.675635 2.471087 -0.000194
19 1 0 3.756072 1.177799 -0.000387
20 1 0 3.682719 -1.335734 0.000116
21 1 0 1.535231 -2.505782 0.000306
HF=-441.1528877
TSinv (2BNH)
1 6 0 -0.270756 -0.712445 -0.001946
2 6 0 0.832877 -1.508466 0.005608
3 7 0 2.183923 -1.214970 0.004966
4 6 0 2.805312 0.056134 -0.004583
5 6 0 2.223240 1.259596 -0.009164
6 6 0 0.790736 1.606792 0.001499
7 6 0 -0.294365 0.791696 0.002315
8 6 0 -1.620779 1.405019 0.008636
9 6 0 -2.766566 0.688137 0.003727
10 6 0 -2.740020 -0.765700 -0.006600
11 6 0 -1.553016 -1.410262 -0.009330
12 1 0 0.663967 -2.583002 0.007377
13 1 0 2.803434 -2.006501 0.057489
14 1 0 3.888165 -0.021554 -0.017536
15 1 0 2.906310 2.104260 -0.026243
16 1 0 0.591615 2.676251 0.007849
17 1 0 -1.655990 2.491998 0.015231
18 1 0 -3.726619 1.198088 0.007108
19 1 0 -3.673995 -1.319417 -0.011131
20 1 0 -1.524332 -2.498339 -0.015872
HF=-461.0106328
TSinv (2BO)
1 6 0 -0.242815 -0.695912 0.000035
2 6 0 0.852479 -1.491160 -0.000039
3 6 0 2.770542 0.014541 0.000745
4 6 0 2.204002 1.223474 0.000661
5 6 0 0.792913 1.610655 -0.000784
6 6 0 -0.296001 0.801483 -0.000599
7 6 0 -1.622203 1.406203 -0.000251
8 6 0 -2.760470 0.677251 0.000193
9 6 0 -2.710861 -0.775523 0.000311
10 6 0 -1.521889 -1.413198 0.000380
11 1 0 0.716293 -2.568542 0.000681
12 1 0 3.848241 -0.103770 0.002309
13 1 0 2.917958 2.043233 0.002343
14 1 0 0.612439 2.683018 -0.001110
15 1 0 -1.664864 2.492725 -0.000019
16 1 0 -3.727450 1.172843 0.000754
17 1 0 -3.638666 -1.339978 0.000146
18 1 0 -1.483553 -2.499927 0.000345
19 8 0 2.203177 -1.253310 -0.001171
HF=-425.1610317
TSinv (3BCH2)
1 6 0 -0.348275 0.710786 0.000005
2 6 0 0.843399 1.569473 -0.000007
3 6 0 2.157174 1.299059 0.000016
4 6 0 2.911709 0.000000 0.000046
5 6 0 2.157174 -1.299059 -0.000059
6 6 0 0.843398 -1.569473 -0.000023
7 6 0 -0.348275 -0.710786 0.000024
8 6 0 -1.586127 -1.376156 0.000039
9 6 0 -2.802390 -0.696219 0.000026
10 6 0 -2.802390 0.696220 -0.000021
11 6 0 -1.586126 1.376156 -0.000029
12 1 0 0.591726 2.629817 -0.000030
13 1 0 2.815835 2.168179 -0.000003
14 1 0 3.597778 -0.000029 0.865786
15 1 0 3.597936 0.000029 -0.865566
16 1 0 2.815834 -2.168179 -0.000167
17 1 0 0.591726 -2.629817 -0.000102
18 1 0 -1.586911 -2.463658 0.000060
19 1 0 -3.736318 -1.251489 0.000038
20 1 0 -3.736318 1.251489 -0.000053
21 1 0 -1.586911 2.463658 -0.000058
HF=-441.2008538
TSinv (3BNH)
1 6 0 0.615329 -0.494567 0.000000
2 6 0 -0.112191 -1.779380 0.000000
3 6 0 -1.426592 -2.063683 0.000000
4 6 0 -2.502185 0.180720 0.000000
5 6 0 -1.457327 1.026991 0.000000
6 6 0 0.000000 0.789216 0.000000
7 6 0 0.821706 1.919141 0.000000
8 6 0 2.221330 1.832893 0.000000
9 6 0 2.820158 0.583649 0.000000
10 6 0 2.010910 -0.561589 0.000000
11 1 0 0.533326 -2.653717 0.000000
12 1 0 -1.724902 -3.108370 0.000000
13 1 0 -3.503189 0.603066 0.000000
14 1 0 -1.734666 2.077844 0.000000
15 1 0 0.352758 2.900642 0.000000
16 1 0 2.820675 2.739238 0.000000
17 1 0 3.902099 0.483197 0.000000
18 1 0 2.482244 -1.541984 0.000000
19 7 0 -2.520922 -1.208125 0.000000
20 1 0 -3.428714 -1.643379 0.000000
HF=-461.1783537
TSinv (3BO)
1 6 0 -0.339386 0.707180 0.000075
2 6 0 0.880117 1.523553 0.000191
3 6 0 2.186318 1.207714 0.000086
4 6 0 2.186319 -1.207713 -0.000087
5 6 0 0.880118 -1.523553 0.000148
6 6 0 -0.339386 -0.707180 -0.000004
7 6 0 -1.565418 -1.381203 0.000134
8 6 0 -2.784463 -0.695198 -0.000055
9 6 0 -2.784464 0.695198 -0.000097
10 6 0 -1.565418 1.381203 -0.000127
11 1 0 0.710592 2.598754 0.000433
12 1 0 2.932979 1.995302 0.000284
13 1 0 2.932979 -1.995301 -0.000059
14 1 0 0.710594 -2.598754 0.000160
15 1 0 -1.565111 -2.470079 0.000088
16 1 0 -3.719834 -1.249456 0.000065
17 1 0 -3.719834 1.249456 -0.000258
18 1 0 -1.565112 2.470079 -0.000172
19 8 0 2.844591 0.000000 -0.000266
HF=-425.2300702
TS (1BCH2/1TCH2)
1 6 0 -0.163744 0.817842 0.260245
2 6 0 0.973680 1.581772 0.253515
3 6 0 2.215229 1.091610 -0.223946
4 6 0 2.374202 -0.186500 -0.656453
5 6 0 1.466862 -1.229233 -0.308302
6 6 0 0.905946 -1.343457 1.046816
7 6 0 -0.108556 -0.633500 0.226176
8 6 0 -1.307828 -1.350099 -0.195859
9 6 0 -2.465548 -0.708201 -0.384275
10 6 0 -2.559297 0.717641 -0.161604
11 6 0 -1.470681 1.431252 0.160412
12 1 0 0.875267 2.645791 0.383246
13 1 0 2.985479 1.813632 -0.432730
14 1 0 3.170559 -0.421384 -1.341372
15 1 0 1.436778 -2.109985 -0.925754
16 1 0 1.382246 -0.756916 1.814872
17 1 0 0.628984 -2.334442 1.365265
18 1 0 -1.245935 -2.418796 -0.307730
19 1 0 -3.347764 -1.251620 -0.672230
20 1 0 -3.512282 1.201929 -0.277331
21 1 0 -1.534922 2.497032 0.293422
HF=-441.2683713
TS (1BNH/1TNH)
1 6 0 -0.150167 0.816320 0.223645
2 6 0 1.002699 1.562312 0.234466
3 6 0 2.241618 1.038676 -0.201162
4 6 0 2.370763 -0.251155 -0.619142
5 6 0 1.414822 -1.248600 -0.281917
6 6 0 -0.107283 -0.633224 0.211813
7 6 0 -1.327709 -1.359323 -0.119241
8 6 0 -2.476717 -0.709263 -0.328291
9 6 0 -2.545896 0.728459 -0.185198
10 6 0 -1.447973 1.443172 0.100467
11 1 0 0.923894 2.628297 0.358503
12 1 0 3.042727 1.733435 -0.382572
13 1 0 3.180964 -0.528184 -1.270301
14 1 0 1.407489 -2.175339 -0.827358
15 1 0 -1.271153 -2.432006 -0.149609
16 1 0 -3.373969 -1.253188 -0.563490
17 1 0 -3.493152 1.219470 -0.317821
18 1 0 -1.498706 2.513940 0.190724
19 7 0 0.847498 -1.331562 1.013604
20 1 0 1.304484 -0.709733 1.654055
HF=-461.1398978
TS (1BO/1TO)
1 6 0 -0.146214 0.824719 0.221397
2 6 0 1.021476 1.553911 0.249031
3 6 0 2.254922 1.017900 -0.159607
4 6 0 2.379914 -0.276341 -0.582867
5 6 0 1.402236 -1.242843 -0.266492
6 6 0 -0.104906 -0.616579 0.200374
7 6 0 -1.320526 -1.357274 -0.081958
8 6 0 -2.470644 -0.706598 -0.300885
9 6 0 -2.535814 0.731770 -0.204477
10 6 0 -1.434908 1.452696 0.066131
11 1 0 0.955762 2.620677 0.374748
12 1 0 3.066893 1.703632 -0.325950
13 1 0 3.179999 -0.555671 -1.245274
14 1 0 1.394602 -2.202231 -0.752090
15 1 0 -1.265353 -2.430609 -0.081150
16 1 0 -3.370506 -1.255346 -0.513605
17 1 0 -3.481956 1.220245 -0.351760
18 1 0 -1.485521 2.524926 0.136221
19 8 0 0.841608 -1.239223 0.989372
HF=-425.1363607
TS (2BCH2/2TCH2)
1 6 0 0.222750 -0.690998 -0.064429
2 6 0 -0.970839 -1.415063 0.029661
3 6 0 -2.138758 -0.941741 0.812395
4 6 0 -2.612974 -0.078870 -0.306806
5 6 0 -2.068523 1.180556 -0.507482
6 6 0 -0.813838 1.591210 -0.047033
7 6 0 0.294537 0.738875 0.164751
8 6 0 1.593890 1.317683 0.340879
9 6 0 2.738917 0.586454 0.161713
10 6 0 2.661154 -0.779226 -0.231951
11 6 0 1.440163 -1.385874 -0.365793
12 1 0 -1.016108 -2.406800 -0.415572
13 1 0 -1.865660 -0.367498 1.705046
14 1 0 -2.834852 -1.741953 1.071286
15 1 0 -3.444639 -0.421820 -0.917514
16 1 0 -2.639443 1.890241 -1.105475
17 1 0 -0.593189 2.657189 -0.074419
18 1 0 1.653417 2.378495 0.573911
19 1 0 3.711202 1.056191 0.284677
20 1 0 3.573310 -1.342046 -0.410735
21 1 0 1.377093 -2.440033 -0.626636
HF=-441.1519337
TS (2BNH/2TNH)
1 6 0 0.251119 -0.717023 -0.043758
2 6 0 -0.846840 -1.513025 0.151345
3 6 0 -2.716576 -0.029912 -0.258198
4 6 0 -2.164640 1.189568 -0.391274
5 6 0 -0.841431 1.569107 0.043344
6 6 0 0.263074 0.751225 0.130050
7 6 0 1.566661 1.368064 0.294951
8 6 0 2.723935 0.679799 0.115673
9 6 0 2.700085 -0.718827 -0.234633
10 6 0 1.516506 -1.374733 -0.327549
11 1 0 -0.713395 -2.594014 0.048319
12 1 0 -3.636815 -0.278904 -0.790533
13 1 0 -2.722558 1.935498 -0.959261
14 1 0 -0.656281 2.638300 0.138018
15 1 0 1.590693 2.433701 0.510919
16 1 0 3.680393 1.187094 0.211027
17 1 0 3.636338 -1.243507 -0.403312
18 1 0 1.490884 -2.437697 -0.555207
19 7 0 -2.127706 -1.082352 0.499547
20 1 0 -2.486675 -1.289461 1.423494
HF=-461.1417594
TS (2BO/2TO)
1 6 0 0.200698 -0.676790 -0.023775
2 6 0 -0.994476 -1.363552 0.049891
3 6 0 -2.515996 -0.168097 -0.276355
4 6 0 -2.068502 1.108167 -0.495115
5 6 0 -0.839491 1.560913 -0.054614
6 6 0 0.263792 0.733036 0.177345
7 6 0 1.566278 1.325211 0.313397
8 6 0 2.688782 0.606240 0.122481
9 6 0 2.609760 -0.772646 -0.238806
10 6 0 1.412733 -1.382514 -0.327476
11 1 0 -1.111651 -2.380057 -0.261858
12 1 0 -3.369963 -0.606140 -0.745210
13 1 0 -2.675119 1.757939 -1.097079
14 1 0 -0.645192 2.615568 -0.106697
15 1 0 1.621029 2.372721 0.537587
16 1 0 3.651405 1.068191 0.214858
17 1 0 3.512754 -1.319714 -0.422114
18 1 0 1.346698 -2.426267 -0.567042
19 8 0 -2.033929 -0.862755 0.870716
HF=-425.1262224
TS (3BCH2/3TCH2)
1 6 0 -0.288431 0.734130 -0.066331
2 6 0 0.875320 1.433395 -0.323915
3 6 0 2.183897 0.847746 -0.249517
4 6 0 2.597084 -0.000002 0.909344
5 6 0 2.183899 -0.847743 -0.249524
6 6 0 0.875322 -1.433391 -0.323919
7 6 0 -0.288429 -0.734128 -0.066331
8 6 0 -1.562751 -1.407445 0.019345
9 6 0 -2.731772 -0.718400 0.130591
10 6 0 -2.731773 0.718397 0.130590
11 6 0 -1.562754 1.407444 0.019343
12 1 0 0.801758 2.462912 -0.668515
13 1 0 2.985905 1.330176 -0.803830
14 1 0 1.946255 -0.000010 1.780599
15 1 0 3.658720 -0.000001 1.142741
16 1 0 2.985905 -1.330172 -0.803841
17 1 0 0.801759 -2.462910 -0.668516
18 1 0 -1.563255 -2.495157 0.009719
19 1 0 -3.675728 -1.250817 0.211934
20 1 0 -3.675731 1.250812 0.211931
21 1 0 -1.563260 2.495156 0.009716
HF=-441.1491495
TS (3BNH/3TNH)
1 6 0 0.282178 -0.732303 -0.054192
2 6 0 -0.884518 -1.436112 -0.316445
3 6 0 -2.174890 -0.840065 -0.210987
4 6 0 -2.175016 0.840072 -0.210922
5 6 0 -0.884611 1.436052 -0.316463
6 6 0 0.282130 0.732273 -0.054219
7 6 0 1.553733 1.405393 0.019175
8 6 0 2.725580 0.716534 0.125096
9 6 0 2.725622 -0.716443 0.125103
10 6 0 1.553811 -1.405364 0.019189
11 1 0 -0.816519 -2.445820 -0.715225
12 1 0 -3.013626 -1.323656 -0.709604
13 1 0 -3.013791 1.323781 -0.709363
14 1 0 -0.816632 2.445794 -0.715155
15 1 0 1.554003 2.492848 0.009854
16 1 0 3.669152 1.250228 0.201974
17 1 0 3.669222 -1.250085 0.201988
18 1 0 1.554138 -2.492819 0.009879
19 7 0 -2.475048 -0.000060 0.941268
20 1 0 -3.484723 -0.000060 1.084769
HF=-461.0227098
TS (3BO/3TO)
1 6 0 -0.265665 0.729722 -0.059944
2 6 0 0.910143 1.437902 -0.315096
3 6 0 2.185581 0.844573 -0.179491
4 6 0 2.185581 -0.844573 -0.179491
5 6 0 0.910143 -1.437902 -0.315097
6 6 0 -0.265665 -0.729722 -0.059944
7 6 0 -1.531934 -1.403780 0.011190
8 6 0 -2.707033 -0.714194 0.112390
9 6 0 -2.707033 0.714194 0.112390
10 6 0 -1.531934 1.403780 0.011189
11 1 0 0.848893 2.443786 -0.723608
12 1 0 3.077112 1.331766 -0.571878
13 1 0 3.077112 -1.331765 -0.571880
14 1 0 0.848893 -2.443786 -0.723609
15 1 0 -1.531779 -2.491012 0.002782
16 1 0 -3.649959 -1.249248 0.185708
17 1 0 -3.649959 1.249248 0.185707
18 1 0 -1.531779 2.491012 0.002781
19 8 0 2.427297 0.000000 0.923178
MP2/6-31G*
MP2=-423.7445721
1BCH2
1 6 0 0.285688 0.734604 0.225928
2 6 0 -0.923431 1.531382 0.399959
3 6 0 -2.180957 1.201078 -0.009703
4 6 0 -2.565651 -0.039066 -0.654839
5 6 0 -1.994307 -1.235661 -0.388734
6 6 0 -0.975543 -1.382494 0.702952
7 6 0 0.289082 -0.676943 0.292845
8 6 0 1.472572 -1.376887 0.023383
9 6 0 2.654833 -0.701467 -0.269657
10 6 0 2.667620 0.698228 -0.292962
11 6 0 1.497360 1.404367 -0.039514
12 1 0 -0.773311 2.542426 0.780425
13 1 0 -2.947357 1.971469 0.073781
14 1 0 -3.357838 0.017241 -1.400543
15 1 0 -2.284061 -2.114674 -0.961748
16 1 0 -0.770040 -2.437518 0.910030
17 1 0 -1.358609 -0.923101 1.625582
18 1 0 1.467220 -2.464561 0.075318
19 1 0 3.568713 -1.259758 -0.459366
20 1 0 3.590162 1.232825 -0.506651
21 1 0 1.501530 2.492808 -0.074772
MP2=-439.7577365
1BNH
1 6 0 -0.271365 0.747349 -0.182226
2 6 0 0.938810 1.549735 -0.381275
3 6 0 2.195895 1.210126 -0.008467
4 6 0 2.601920 -0.063967 0.561220
5 6 0 2.005948 -1.239839 0.276289
6 6 0 -0.277073 -0.661065 -0.242358
7 6 0 -1.466200 -1.367308 -0.034338
8 6 0 -2.663830 -0.693240 0.208263
9 6 0 -2.673602 0.700758 0.267660
10 6 0 -1.484921 1.404034 0.078898
11 1 0 0.777761 2.553427 -0.774652
12 1 0 2.976783 1.960849 -0.126692
13 1 0 3.457957 -0.079567 1.231139
14 1 0 2.381998 -2.168934 0.705004
15 1 0 -1.454599 -2.455631 -0.082305
16 1 0 -3.583266 -1.257570 0.344515
17 1 0 -3.600257 1.236820 0.456243
18 1 0 -1.488192 2.492070 0.121910
19 7 0 0.913700 -1.353167 -0.617777
20 1 0 0.702430 -2.328793 -0.812718
MP2=-459.5931841
1BO
1 6 0 -0.246607 0.767435 -0.187160
2 6 0 0.973631 1.550509 -0.355531
3 6 0 2.218081 1.151461 0.008870
4 6 0 2.538893 -0.145284 0.579356
5 6 0 1.875668 -1.278027 0.285212
6 6 0 -0.264338 -0.635993 -0.274586
7 6 0 -1.429605 -1.370888 -0.061970
8 6 0 -2.623546 -0.704732 0.210820
9 6 0 -2.641056 0.692127 0.283944
10 6 0 -1.468019 1.413766 0.080755
11 1 0 0.843889 2.571673 -0.712776
12 1 0 3.031261 1.870584 -0.074174
13 1 0 3.360581 -0.216588 1.288551
14 1 0 2.104679 -2.244414 0.730234
15 1 0 -1.387792 -2.452401 -0.158160
16 1 0 -3.538591 -1.273058 0.358169
17 1 0 -3.570961 1.216279 0.489414
18 1 0 -1.481276 2.500687 0.143071
19 8 0 0.879949 -1.326876 -0.685323
MP2=-423.6972867
1TCH2
1 6 0 -0.128274 0.849904 0.185963
2 6 0 1.029768 1.600352 0.172467
3 6 0 2.265996 1.034363 -0.269786
4 6 0 2.354556 -0.286462 -0.606370
5 6 0 1.295601 -1.220771 -0.247248
6 6 0 0.815232 -1.317231 1.159853
7 6 0 -0.050281 -0.627511 0.133726
8 6 0 -1.266589 -1.327370 -0.297022
9 6 0 -2.455492 -0.678339 -0.390935
10 6 0 -2.549284 0.728432 -0.093373
11 6 0 -1.429219 1.452750 0.203139
12 1 0 0.958171 2.679774 0.298773
13 1 0 3.096876 1.703195 -0.483806
14 1 0 3.201600 -0.657549 -1.178855
15 1 0 1.256303 -2.145613 -0.822977
16 1 0 1.293071 -0.669190 1.888565
17 1 0 0.469923 -2.281853 1.515462
18 1 0 -1.201264 -2.400509 -0.476756
19 1 0 -3.349647 -1.220419 -0.689750
20 1 0 -3.520739 1.216197 -0.123540
21 1 0 -1.496383 2.527265 0.370401
MP2=-439.7162658
1TNH
1 6 0 -0.124182 0.841630 0.160238
2 6 0 1.045974 1.582018 0.162378
3 6 0 2.279765 0.999661 -0.247140
4 6 0 2.345714 -0.326412 -0.587777
5 6 0 1.267252 -1.230670 -0.236014
6 6 0 -0.053409 -0.632764 0.131426
7 6 0 -1.285172 -1.346852 -0.216065
8 6 0 -2.465079 -0.686936 -0.339886
9 6 0 -2.542590 0.735074 -0.123398
10 6 0 -1.417477 1.460228 0.149179
11 1 0 0.984734 2.662587 0.282590
12 1 0 3.130592 1.651205 -0.432877
13 1 0 3.197618 -0.720557 -1.136307
14 1 0 1.246754 -2.193207 -0.746598
15 1 0 -1.228779 -2.429974 -0.305402
16 1 0 -3.370910 -1.236231 -0.585411
17 1 0 -3.509446 1.229929 -0.175314
18 1 0 -1.473725 2.540150 0.279843
19 7 0 0.780148 -1.325978 1.145290
20 1 0 1.257344 -0.591906 1.684792
MP2=-459.5577611
1TO
1 6 0 -0.124668 0.852444 0.135303
2 6 0 1.049364 1.580859 0.154126
3 6 0 2.294958 0.990386 -0.206816
4 6 0 2.379161 -0.337741 -0.525501
5 6 0 1.268957 -1.221346 -0.220161
6 6 0 -0.045725 -0.621501 0.094212
7 6 0 -1.277655 -1.349746 -0.212655
8 6 0 -2.462566 -0.693010 -0.313400
9 6 0 -2.542902 0.732882 -0.119040
10 6 0 -1.418654 1.468376 0.128776
11 1 0 0.993907 2.662755 0.268108
12 1 0 3.152127 1.640626 -0.367063
13 1 0 3.252612 -0.742132 -1.030856
14 1 0 1.271365 -2.211563 -0.680234
15 1 0 -1.218739 -2.433361 -0.291916
16 1 0 -3.371666 -1.248385 -0.532260
17 1 0 -3.514478 1.219322 -0.156714
18 1 0 -1.479978 2.547476 0.262890
19 8 0 0.774153 -1.230544 1.129873
MP2=-423.7080769
2BCH2
1 6 0 -0.278246 -0.740242 -0.072314
2 6 0 0.827568 -1.544783 0.101493
3 6 0 2.098093 -0.991993 0.708602
4 6 0 2.761224 -0.034800 -0.269846
5 6 0 2.155624 1.163351 -0.509804
6 6 0 0.859050 1.529328 -0.043000
7 6 0 -0.257655 0.705821 0.138575
8 6 0 -1.528581 1.348670 0.362741
9 6 0 -2.712608 0.693150 0.168516
10 6 0 -2.720965 -0.677156 -0.244793
11 6 0 -1.544711 -1.353212 -0.399104
12 1 0 0.793233 -2.586847 -0.214701
13 1 0 2.777202 -1.804705 0.981964
14 1 0 1.846312 -0.432872 1.622550
15 1 0 3.682608 -0.318131 -0.773755
16 1 0 2.691615 1.912530 -1.092983
17 1 0 0.653086 2.599941 0.008773
18 1 0 -1.529025 2.406980 0.620443
19 1 0 -3.654304 1.216538 0.316990
20 1 0 -3.667117 -1.174215 -0.445212
21 1 0 -1.546369 -2.408018 -0.670469
MP2=-439.7129887
2BNH
1 6 0 0.267947 -0.725607 -0.055848
2 6 0 -0.825312 -1.514052 0.173789
3 7 0 -2.055582 -0.965306 0.655008
4 6 0 -2.743034 -0.029380 -0.222814
5 6 0 -2.165033 1.158129 -0.484417
6 6 0 -0.853481 1.544511 -0.007583
7 6 0 0.255555 0.734508 0.122647
8 6 0 1.543063 1.355617 0.360731
9 6 0 2.711586 0.686681 0.151409
10 6 0 2.704666 -0.694231 -0.259552
11 6 0 1.526211 -1.361992 -0.391096
12 1 0 -0.775386 -2.593312 0.018364
13 1 0 -2.684131 -1.702966 0.959406
14 1 0 -3.680234 -0.347482 -0.678838
15 1 0 -2.704957 1.866432 -1.111018
16 1 0 -0.681560 2.615370 0.112969
17 1 0 1.558205 2.412777 0.622530
18 1 0 3.661903 1.195772 0.295074
19 1 0 3.645686 -1.196634 -0.469421
20 1 0 1.516549 -2.417925 -0.657712
MP2=-459.5518231
2BO
1 6 0 -0.249424 -0.716939 -0.039824
2 6 0 0.861992 -1.490435 0.152385
3 8 0 2.030088 -0.952291 0.722281
4 6 0 2.689539 -0.107322 -0.210035
5 6 0 2.165049 1.108550 -0.479817
6 6 0 0.870840 1.540263 -0.040677
7 6 0 -0.246341 0.736439 0.131928
8 6 0 -1.531156 1.364744 0.331798
9 6 0 -2.697887 0.684952 0.133573
10 6 0 -2.681560 -0.701080 -0.245890
11 6 0 -1.499679 -1.368534 -0.365981
12 1 0 0.902165 -2.559292 -0.053825
13 1 0 3.609697 -0.512453 -0.623464
14 1 0 2.762334 1.791595 -1.081778
15 1 0 0.702236 2.616408 0.005390
16 1 0 -1.550470 2.427798 0.567347
17 1 0 -3.650856 1.193760 0.257572
18 1 0 -3.619398 -1.213505 -0.445583
19 1 0 -1.484650 -2.429812 -0.608663
MP2=-423.7402361
2TCH2
1 6 0 0.186817 -0.598574 -0.154199
2 6 0 -1.171734 -1.173007 -0.240793
3 6 0 -2.135557 -1.019889 0.902994
4 6 0 -2.358075 -0.201586 -0.343295
5 6 0 -2.037803 1.234266 -0.313424
6 6 0 -0.792497 1.683126 -0.040232
7 6 0 0.355663 0.789276 0.055209
8 6 0 1.654728 1.305288 0.201173
9 6 0 2.767298 0.470567 0.150198
10 6 0 2.598452 -0.896991 -0.091963
11 6 0 1.315719 -1.422388 -0.241849
12 1 0 -1.253634 -2.099176 -0.807160
13 1 0 -1.786045 -0.486721 1.782154
14 1 0 -2.814881 -1.844070 1.096749
15 1 0 -3.189240 -0.503698 -0.976628
16 1 0 -2.846363 1.941834 -0.487797
17 1 0 -0.602386 2.753795 0.020686
18 1 0 1.783263 2.375323 0.359592
19 1 0 3.765137 0.884986 0.273323
20 1 0 3.463599 -1.553888 -0.145619
21 1 0 1.182484 -2.488910 -0.418217
MP2=-439.7570743
2TNH
1 6 0 0.182813 -0.602300 -0.155086
2 6 0 -1.162750 -1.201517 -0.211845
3 6 0 -2.352037 -0.269670 -0.307282
4 6 0 -2.072977 1.172831 -0.315988
5 6 0 -0.835221 1.658449 -0.057757
6 6 0 0.328295 0.790908 0.048231
7 6 0 1.620346 1.329912 0.178689
8 6 0 2.743588 0.510631 0.133754
9 6 0 2.596508 -0.863054 -0.094722
10 6 0 1.323348 -1.413041 -0.226533
11 1 0 -1.233491 -2.176450 -0.692209
12 1 0 -3.232767 -0.609848 -0.847077
13 1 0 -2.901268 1.853479 -0.500935
14 1 0 -0.671121 2.734044 -0.013102
15 1 0 1.733032 2.402771 0.328613
16 1 0 3.735692 0.941836 0.244087
17 1 0 3.472793 -1.505381 -0.139856
18 1 0 1.205083 -2.483202 -0.388998
19 7 0 -2.095682 -1.057478 0.920862
20 1 0 -1.669661 -0.433791 1.614680
MP2= -459.5983648
2TO
1 6 0 0.187771 -0.603159 -0.151313
2 6 0 -1.160302 -1.194717 -0.212600
3 6 0 -2.337444 -0.282591 -0.286683
4 6 0 -2.090726 1.166768 -0.287906
5 6 0 -0.850057 1.651994 -0.053282
6 6 0 0.319332 0.790731 0.047068
7 6 0 1.607328 1.338398 0.168970
8 6 0 2.735649 0.523967 0.128899
9 6 0 2.598880 -0.851693 -0.088887
10 6 0 1.328060 -1.410663 -0.214877
11 1 0 -1.244430 -2.193912 -0.643881
12 1 0 -3.248123 -0.648056 -0.760394
13 1 0 -2.929113 1.839631 -0.451455
14 1 0 -0.687713 2.728009 -0.006845
15 1 0 1.715318 2.412119 0.315137
16 1 0 3.725043 0.962309 0.235599
17 1 0 3.479541 -1.488293 -0.127042
18 1 0 1.215377 -2.482714 -0.369047
19 8 0 -2.007106 -0.987911 0.938950
MP2=-423.7400375
3BCH2
1 6 0 0.282876 -0.711627 -0.167001
2 6 0 -0.903860 -1.521769 -0.439826
3 6 0 -2.160711 -1.217229 -0.055257
4 6 0 -2.451956 -0.000002 0.777057
5 6 0 -2.160710 1.217230 -0.055237
6 6 0 -0.903855 1.521776 -0.439804
7 6 0 0.282871 0.711632 -0.166996
8 6 0 1.510731 1.385235 0.002837
9 6 0 2.700987 0.700517 0.205461
10 6 0 2.700986 -0.700523 0.205457
11 6 0 1.510718 -1.385238 0.002875
12 1 0 -0.733484 -2.447046 -0.990587
13 1 0 -2.982830 -1.869148 -0.345413
14 1 0 -1.805542 -0.000017 1.665947
15 1 0 -3.489413 -0.000011 1.121856
16 1 0 -2.982820 1.869165 -0.345380
17 1 0 -0.733493 2.447071 -0.990539
18 1 0 1.511318 2.474156 -0.017655
19 1 0 3.628257 1.249778 0.350974
20 1 0 3.628239 -1.249793 0.351035
21 1 0 1.511310 -2.474158 -0.017630
MP2=-439.7569942
3BNH
1 6 0 0.325273 -0.707353 -0.134290
2 6 0 -0.884399 -1.524844 -0.309152
3 6 0 -2.157324 -1.221535 0.008908
4 6 0 -2.157255 1.221723 0.009449
5 6 0 -0.884353 1.524818 -0.308949
6 6 0 0.325282 0.707199 -0.135024
7 6 0 1.545319 1.381981 0.010817
8 6 0 2.752554 0.696534 0.161253
9 6 0 2.752531 -0.696493 0.162000
10 6 0 1.545401 -1.382009 0.010975
11 1 0 -0.721725 -2.538257 -0.670194
12 1 0 -2.923820 -1.986702 -0.101653
13 1 0 -2.923731 1.987031 -0.099890
14 1 0 -0.721632 2.538483 -0.669349
15 1 0 1.544783 2.471052 -0.003686
16 1 0 3.682584 1.249597 0.269698
17 1 0 3.682663 -1.249490 0.269875
18 1 0 1.544749 -2.471100 -0.002324
19 7 0 -2.642064 -0.000069 0.504696
20 1 0 -3.647600 -0.000254 0.618739
MP2=-459.590581
3BO
1 6 0 -0.298150 0.707277 -0.147211
2 6 0 0.915679 1.498916 -0.360344
3 6 0 2.163752 1.166426 0.003392
4 6 0 2.163760 -1.166425 0.003314
5 6 0 0.915681 -1.498903 -0.360390
6 6 0 -0.298146 -0.707271 -0.147174
7 6 0 -1.518172 -1.386806 0.003310
8 6 0 -2.716785 -0.698669 0.173147
9 6 0 -2.716794 0.698654 0.173092
10 6 0 -1.518191 1.386798 0.003227
11 1 0 0.798776 2.474913 -0.828059
12 1 0 3.014940 1.823288 -0.161191
13 1 0 3.014980 -1.823209 -0.161397
14 1 0 0.798763 -2.474832 -0.828246
15 1 0 -1.517473 -2.475596 -0.012625
16 1 0 -3.646928 -1.248317 0.295811
17 1 0 -3.646946 1.248299 0.295701
18 1 0 -1.517516 2.475589 -0.012778
19 8 0 2.518200 -0.000015 0.668327
MP2=-423.7026267
3TCH2
1 6 0 -1.559057 -1.411657 0.017050
2 6 0 -2.728951 -0.718988 0.127988
3 6 0 -2.728979 0.718917 0.128042
4 6 0 -1.559128 1.411635 0.016955
5 6 0 -0.289009 0.732684 -0.067591
6 6 0 -0.288986 -0.732637 -0.067686
7 6 0 0.878540 -1.419488 -0.320699
8 6 0 2.176536 -0.774113 -0.275096
9 6 0 2.176495 0.774191 -0.274991
10 6 0 0.878498 1.419558 -0.320627
11 6 0 2.591180 -0.000060 0.938188
12 1 0 -1.560858 -2.500890 0.017889
13 1 0 -3.673066 -1.252946 0.207220
14 1 0 -3.673135 1.252829 0.207092
15 1 0 -1.560975 2.500868 0.017890
16 1 0 0.832736 -2.473884 -0.590483
17 1 0 2.981433 -1.264260 -0.820028
18 1 0 2.981399 1.264357 -0.819902
19 1 0 0.832706 2.473974 -0.590331
20 1 0 3.648394 -0.000076 1.179403
21 1 0 1.908529 -0.000224 1.782050
MP2=-439.7235935
3TNH
1 6 0 1.536091 1.409947 0.009720
2 6 0 2.709918 0.715921 0.113191
3 6 0 2.709914 -0.715925 0.113220
4 6 0 1.536093 -1.409947 0.009664
5 6 0 0.272483 -0.729892 -0.072740
6 6 0 0.272491 0.729888 -0.072793
7 6 0 -0.906674 1.415680 -0.326688
8 6 0 -2.189011 0.769111 -0.233629
9 6 0 -2.189014 -0.769099 -0.233630
10 6 0 -0.906678 -1.415668 -0.326699
11 1 0 1.537654 2.498951 0.012555
12 1 0 3.653295 1.251538 0.189269
13 1 0 3.653298 -1.251542 0.189210
14 1 0 1.537653 -2.498952 0.012548
15 1 0 -0.869513 2.463681 -0.619394
16 1 0 -3.044405 1.268526 -0.684551
17 1 0 -3.044420 -1.268537 -0.684498
18 1 0 -0.869526 -2.463684 -0.619355
19 7 0 -2.554131 -0.000003 0.961182
20 1 0 -1.748789 -0.000057 1.598243
MP2=-459.5639154
3TO
1 6 0 -1.529223 -1.407930 0.010072
2 6 0 -2.704799 -0.714654 0.111672
3 6 0 -2.704809 0.714611 0.111780
4 6 0 -1.529271 1.407916 0.009941
5 6 0 -0.266360 0.729000 -0.064209
6 6 0 -0.266361 -0.728967 -0.064381
7 6 0 0.908716 -1.426913 -0.317196
8 6 0 2.179711 -0.778826 -0.211169
9 6 0 2.179706 0.778886 -0.211149
10 6 0 0.908686 1.426936 -0.317191
11 1 0 -1.530424 -2.496738 0.015419
12 1 0 -3.647674 -1.251269 0.186722
13 1 0 -3.647720 1.251201 0.186565
14 1 0 -1.530493 2.496722 0.015490
15 1 0 0.866301 -2.463644 -0.646502
16 1 0 3.070753 -1.275759 -0.595006
17 1 0 3.070711 1.275693 -0.595224
18 1 0 0.866243 2.463735 -0.646285
19 8 0 2.428291 -0.000036 0.966225
MP2=-423.7272323
TSinv (1BCH2)
1 6 0 0.316590 0.720874 -0.000041
2 6 0 -0.841886 1.617279 -0.000596
3 6 0 -2.167895 1.351150 -0.000117
4 6 0 -2.844069 0.065377 0.000523
5 6 0 -2.310710 -1.170848 0.000200
6 6 0 -0.886145 -1.640420 -0.000039
7 6 0 0.309135 -0.694055 -0.000263
8 6 0 1.542965 -1.362659 -0.000358
9 6 0 2.766464 -0.696275 -0.000050
10 6 0 2.777421 0.697488 0.000394
11 6 0 1.566485 1.379429 0.000396
12 1 0 -0.573741 2.673789 -0.001344
13 1 0 -2.826695 2.218417 -0.000649
14 1 0 -3.931819 0.118825 0.000858
15 1 0 -3.020338 -1.999561 0.000039
16 1 0 -0.770084 -2.309208 -0.867020
17 1 0 -0.769891 -2.308882 0.867186
18 1 0 1.538619 -2.452409 -0.000487
19 1 0 3.695926 -1.260806 -0.000164
20 1 0 3.715138 1.247754 0.000723
21 1 0 1.572749 2.468046 0.000563
MP2=-439.7510145
TSinv(1BNH)
1 6 0 0.296323 0.731456 -0.000386
2 6 0 -0.891502 1.608640 0.001891
3 6 0 -2.204460 1.295095 0.000845
4 6 0 -2.824612 -0.021900 -0.001517
5 6 0 -2.196284 -1.216542 -0.000787
6 6 0 0.302629 -0.687144 0.001341
7 6 0 1.526207 -1.364564 0.001368
8 6 0 2.749739 -0.688252 0.000441
9 6 0 2.760269 0.699448 -0.001485
10 6 0 1.538748 1.380025 -0.001406
11 1 0 -0.645414 2.669657 0.004489
12 1 0 -2.897065 2.135445 0.002785
13 1 0 -3.909301 -0.058601 -0.002784
14 1 0 -2.799548 -2.121683 -0.002173
15 1 0 1.521862 -2.454361 0.002540
16 1 0 3.677113 -1.255776 0.000876
17 1 0 3.695501 1.252688 -0.002688
18 1 0 1.541358 2.468725 -0.002661
19 7 0 -0.842728 -1.508213 -0.000525
20 1 0 -0.627758 -2.496173 0.001452
MP2=-459.5843366
TSinv (1BO)
1 6 0 -0.270225 0.740649 -0.000184
2 6 0 0.907522 1.620446 -0.000081
3 6 0 2.211411 1.279728 0.000026
4 6 0 2.768063 -0.064784 0.000126
5 6 0 2.123112 -1.243873 0.000042
6 6 0 -0.289642 -0.671146 -0.000115
7 6 0 -1.497141 -1.367714 -0.000109
8 6 0 -2.721187 -0.697344 0.000120
9 6 0 -2.735147 0.693833 0.000054
10 6 0 -1.522319 1.382341 0.000029
11 1 0 0.669350 2.682890 -0.000043
12 1 0 2.935926 2.091478 0.000086
13 1 0 3.850878 -0.151602 0.000107
14 1 0 2.680410 -2.175780 0.000017
15 1 0 -1.448562 -2.452945 -0.000046
16 1 0 -3.647648 -1.265858 0.000156
17 1 0 -3.673140 1.242483 0.000264
18 1 0 -1.531253 2.470838 0.000054
19 8 0 0.789670 -1.559289 -0.000005
MP2=-423.6861325
TSinv (2BCH2)
1 6 0 0.272575 -0.715616 -0.000128
2 6 0 -0.836120 -1.514448 -0.000096
3 6 0 -2.318525 -1.262486 0.000070
4 6 0 -2.827675 0.150595 0.000214
5 6 0 -2.165351 1.328067 -0.000098
6 6 0 -0.749511 1.611564 -0.000220
7 6 0 0.329691 0.762553 0.000028
8 6 0 1.643380 1.381960 -0.000046
9 6 0 2.797000 0.664999 0.000249
10 6 0 2.749547 -0.777032 -0.000073
11 6 0 1.555097 -1.419233 0.000032
12 1 0 -0.614948 -2.584495 -0.000187
13 1 0 -2.753717 -1.790022 0.866207
14 1 0 -2.753850 -1.789752 -0.866163
15 1 0 -3.916497 0.217481 0.000489
16 1 0 -2.794711 2.217491 -0.000053
17 1 0 -0.505278 2.674188 -0.000078
18 1 0 1.679732 2.470351 0.000218
19 1 0 3.758100 1.173374 0.000080
20 1 0 3.675722 -1.346540 0.000143
21 1 0 1.524804 -2.507626 -0.000249
MP2=-439.7021847
TSinv (2BNH)
1 6 0 0.265718 -0.708021 -0.010492
2 6 0 -0.836841 -1.507293 0.041478
3 6 0 -2.797748 0.058008 -0.018821
4 6 0 -2.209592 1.265591 -0.064073
5 6 0 -0.784124 1.608580 -0.002144
6 6 0 0.300285 0.785168 0.006816
7 6 0 1.620788 1.399817 0.064035
8 6 0 2.769950 0.681677 0.028072
9 6 0 2.733447 -0.767639 -0.038673
10 6 0 1.542731 -1.411922 -0.068655
11 1 0 -0.666113 -2.583613 0.045030
12 1 0 -3.881553 -0.004658 -0.082727
13 1 0 -2.892706 2.105295 -0.160172
14 1 0 -0.576787 2.677546 0.035411
15 1 0 1.659067 2.487463 0.106527
16 1 0 3.730531 1.190527 0.062175
17 1 0 3.663532 -1.328409 -0.077197
18 1 0 1.514939 -2.500133 -0.115688
19 7 0 -2.198642 -1.216771 0.023820
20 1 0 -2.788102 -1.950416 0.394643
MP2=-459.5365392
TSinv(2BO)
1 6 0 -0.240748 -0.688833 0.000023
2 6 0 0.856410 -1.490397 -0.000218
3 6 0 2.767232 0.019488 0.000091
4 6 0 2.193232 1.231951 0.000399
5 6 0 0.785596 1.615995 -0.000154
6 6 0 -0.302141 0.797698 -0.000003
7 6 0 -1.624946 1.402581 -0.000336
8 6 0 -2.764977 0.668628 -0.000013
9 6 0 -2.706676 -0.780536 0.000114
10 6 0 -1.511072 -1.415242 0.000371
11 1 0 0.719431 -2.568692 -0.000263
12 1 0 3.846811 -0.087377 0.000548
13 1 0 2.910854 2.048510 0.001043
14 1 0 0.596572 2.688372 -0.000330
15 1 0 -1.673225 2.490406 -0.000261
16 1 0 -3.732754 1.164156 -0.000122
17 1 0 -3.629528 -1.354466 0.000345
18 1 0 -1.471954 -2.503332 0.000491
19 8 0 2.215292 -1.255698 -0.000386
MP2=-423.7308277
TSinv (3BCH2)
1 6 0 -0.347696 0.709049 0.000498
2 6 0 0.840104 1.568689 -0.000110
3 6 0 2.158410 1.295262 -0.000857
4 6 0 2.911582 0.000012 0.000199
5 6 0 2.158451 -1.295265 0.000337
6 6 0 0.840144 -1.568662 0.000144
7 6 0 -0.347658 -0.709023 -0.000444
8 6 0 -1.585055 -1.376896 -0.000361
9 6 0 -2.801156 -0.696828 -0.000468
10 6 0 -2.801187 0.696778 0.000393
11 6 0 -1.585108 1.376886 0.000386
12 1 0 0.593599 2.631178 -0.000289
13 1 0 2.813659 2.167564 -0.001454
14 1 0 3.592405 0.000555 0.866922
15 1 0 3.593047 -0.000504 -0.865939
16 1 0 2.813701 -2.167561 0.001156
17 1 0 0.593606 -2.631144 0.001077
18 1 0 -1.586130 -2.465751 -0.000937
19 1 0 -3.736309 -1.251762 -0.000431
20 1 0 -3.736361 1.251676 0.000454
21 1 0 -1.586194 2.465740 0.001140
MP2=-439.7555113
TSinv (3BNH)
1 6 0 -0.339966 -0.709886 -0.000788
2 6 0 0.865944 -1.555413 0.000173
3 6 0 2.178506 -1.243314 0.000510
4 6 0 2.178526 1.243362 -0.000321
5 6 0 0.865955 1.555381 -0.000481
6 6 0 -0.339960 0.709848 0.000692
7 6 0 -1.569794 1.376445 0.000150
8 6 0 -2.792932 0.693926 0.000665
9 6 0 -2.792944 -0.693894 -0.000527
10 6 0 -1.569824 -1.376440 -0.000193
11 1 0 0.666006 -2.624642 0.000738
12 1 0 2.896823 -2.059728 0.001408
13 1 0 2.896838 2.059770 -0.000816
14 1 0 0.665957 2.624606 -0.000553
15 1 0 -1.570896 2.465543 0.001115
16 1 0 -3.726732 1.251153 0.000379
17 1 0 -3.726755 -1.251104 -0.000211
18 1 0 -1.570952 -2.465538 -0.001085
19 7 0 2.794993 -0.000013 -0.000091
20 1 0 3.803702 -0.000067 0.000383
MP2=-459.5891391
TSinv (3BO)
1 6 0 -0.339386 0.707180 0.000075
2 6 0 0.880117 1.523553 0.000191
3 6 0 2.186318 1.207714 0.000086
4 6 0 2.186319 -1.207713 -0.000087
5 6 0 0.880118 -1.523553 0.000148
6 6 0 -0.339386 -0.707180 -0.000004
7 6 0 -1.565418 -1.381203 0.000134
8 6 0 -2.784463 -0.695198 -0.000055
9 6 0 -2.784464 0.695198 -0.000097
10 6 0 -1.565418 1.381203 -0.000127
11 1 0 0.710592 2.598754 0.000433
12 1 0 2.932979 1.995302 0.000284
13 1 0 2.932979 -1.995301 -0.000059
14 1 0 0.710594 -2.598754 0.000160
15 1 0 -1.565111 -2.470079 0.000088
16 1 0 -3.719834 -1.249456 0.000065
17 1 0 -3.719834 1.249456 -0.000258
18 1 0 -1.565112 2.470079 -0.000172
19 8 0 2.844591 0.000000 -0.000266
MP2=-422.385803
TS (1BCH2/1TCH2)
1 6 0 -0.163744 0.817842 0.260245
2 6 0 0.973680 1.581772 0.253515
3 6 0 2.215229 1.091610 -0.223946
4 6 0 2.374202 -0.186500 -0.656453
5 6 0 1.466862 -1.229233 -0.308302
6 6 0 0.905946 -1.343457 1.046816
7 6 0 -0.108556 -0.633500 0.226176
8 6 0 -1.307828 -1.350099 -0.195859
9 6 0 -2.465548 -0.708201 -0.384275
10 6 0 -2.559297 0.717641 -0.161604
11 6 0 -1.470681 1.431252 0.160412
12 1 0 0.875267 2.645791 0.383246
13 1 0 2.985479 1.813632 -0.432730
14 1 0 3.170559 -0.421384 -1.341372
15 1 0 1.436778 -2.109985 -0.925754
16 1 0 1.382246 -0.756916 1.814872
17 1 0 0.628984 -2.334442 1.365265
18 1 0 -1.245935 -2.418796 -0.307730
19 1 0 -3.347764 -1.251620 -0.672230
20 1 0 -3.512282 1.201929 -0.277331
21 1 0 -1.534922 2.497032 0.293422
MP2=-438.3806236
TS (1BNH/1TNH)
1 6 0 -0.150167 0.816320 0.223645
2 6 0 1.002699 1.562312 0.234466
3 6 0 2.241618 1.038676 -0.201162
4 6 0 2.370763 -0.251155 -0.619142
5 6 0 1.414822 -1.248600 -0.281917
6 6 0 -0.107283 -0.633224 0.211813
7 6 0 -1.327709 -1.359323 -0.119241
8 6 0 -2.476717 -0.709263 -0.328291
9 6 0 -2.545896 0.728459 -0.185198
10 6 0 -1.447973 1.443172 0.100467
11 1 0 0.923894 2.628297 0.358503
12 1 0 3.042727 1.733435 -0.382572
13 1 0 3.180964 -0.528184 -1.270301
14 1 0 1.407489 -2.175339 -0.827358
15 1 0 -1.271153 -2.432006 -0.149609
16 1 0 -3.373969 -1.253188 -0.563490
17 1 0 -3.493152 1.219470 -0.317821
18 1 0 -1.498706 2.513940 0.190724
19 7 0 0.847498 -1.331562 1.013604
20 1 0 1.304484 -0.709733 1.654055
MP2=-458.2122868
TS (1BO/1TO)
1 6 0 -0.146214 0.824719 0.221397
2 6 0 1.021476 1.553911 0.249031
3 6 0 2.254922 1.017900 -0.159607
4 6 0 2.379914 -0.276341 -0.582867
5 6 0 1.402236 -1.242843 -0.266492
6 6 0 -0.104906 -0.616579 0.200374
7 6 0 -1.320526 -1.357274 -0.081958
8 6 0 -2.470644 -0.706598 -0.300885
9 6 0 -2.535814 0.731770 -0.204477
10 6 0 -1.434908 1.452696 0.066131
11 1 0 0.955762 2.620677 0.374748
12 1 0 3.066893 1.703632 -0.325950
13 1 0 3.179999 -0.555671 -1.245274
14 1 0 1.394602 -2.202231 -0.752090
15 1 0 -1.265353 -2.430609 -0.081150
16 1 0 -3.370506 -1.255346 -0.513605
17 1 0 -3.481956 1.220245 -0.351760
18 1 0 -1.485521 2.524926 0.136221
19 8 0 0.841608 -1.239223 0.989372
MP2=-422.393156
TS (2BCH2/2TCH2)
1 6 0 0.222750 -0.690998 -0.064429
2 6 0 -0.970839 -1.415063 0.029661
3 6 0 -2.138758 -0.941741 0.812395
4 6 0 -2.612974 -0.078870 -0.306806
5 6 0 -2.068523 1.180556 -0.507482
6 6 0 -0.813838 1.591210 -0.047033
7 6 0 0.294537 0.738875 0.164751
8 6 0 1.593890 1.317683 0.340879
9 6 0 2.738917 0.586454 0.161713
10 6 0 2.661154 -0.779226 -0.231951
11 6 0 1.440163 -1.385874 -0.365793
12 1 0 -1.016108 -2.406800 -0.415572
13 1 0 -1.865660 -0.367498 1.705046
14 1 0 -2.834852 -1.741953 1.071286
15 1 0 -3.444639 -0.421820 -0.917514
16 1 0 -2.639443 1.890241 -1.105475
17 1 0 -0.593189 2.657189 -0.074419
18 1 0 1.653417 2.378495 0.573911
19 1 0 3.711202 1.056191 0.284677
20 1 0 3.573310 -1.342046 -0.410735
21 1 0 1.377093 -2.440033 -0.626636
MP2=-438.3769469
TS (2BNH/2TNH)
1 6 0 0.212283 -0.685800 -0.033995
2 6 0 -0.989446 -1.385044 0.066621
3 7 0 -2.066546 -0.857331 0.835064
4 6 0 -2.569726 -0.098556 -0.276170
5 6 0 -2.068274 1.166758 -0.501591
6 6 0 -0.816934 1.594641 -0.034822
7 6 0 0.286996 0.746828 0.183933
8 6 0 1.593147 1.319045 0.342956
9 6 0 2.729480 0.581283 0.143697
10 6 0 2.640730 -0.786628 -0.248120
11 6 0 1.417128 -1.390577 -0.358190
12 1 0 -1.066337 -2.394847 -0.337885
13 1 0 -2.717627 -1.590915 1.102180
14 1 0 -3.388984 -0.504187 -0.868834
15 1 0 -2.634992 1.832263 -1.151090
16 1 0 -0.601030 2.661221 -0.072033
17 1 0 1.662289 2.379483 0.574556
18 1 0 3.706343 1.045643 0.249823
19 1 0 3.548629 -1.352859 -0.437052
20 1 0 1.345224 -2.446180 -0.611025
MP2=-458.2093741
TS (2BO/2TO)
1 6 0 0.200698 -0.676790 -0.023775
2 6 0 -0.994476 -1.363552 0.049891
3 6 0 -2.515996 -0.168097 -0.276355
4 6 0 -2.068502 1.108167 -0.495115
5 6 0 -0.839491 1.560913 -0.054614
6 6 0 0.263792 0.733036 0.177345
7 6 0 1.566278 1.325211 0.313397
8 6 0 2.688782 0.606240 0.122481
9 6 0 2.609760 -0.772646 -0.238806
10 6 0 1.412733 -1.382514 -0.327476
11 1 0 -1.111651 -2.380057 -0.261858
12 1 0 -3.369963 -0.606140 -0.745210
13 1 0 -2.675119 1.757939 -1.097079
14 1 0 -0.645192 2.615568 -0.106697
15 1 0 1.621029 2.372721 0.537587
16 1 0 3.651405 1.068191 0.214858
17 1 0 3.512754 -1.319714 -0.422114
18 1 0 1.346698 -2.426267 -0.567042
19 8 0 -2.033929 -0.862755 0.870716
MP2=-422.3854348
TS (3BCH2/3TCH2)
1 6 0 -0.288431 0.734130 -0.066331
2 6 0 0.875320 1.433395 -0.323915
3 6 0 2.183897 0.847746 -0.249517
4 6 0 2.597084 -0.000002 0.909344
5 6 0 2.183899 -0.847743 -0.249524
6 6 0 0.875322 -1.433391 -0.323919
7 6 0 -0.288429 -0.734128 -0.066331
8 6 0 -1.562751 -1.407445 0.019345
9 6 0 -2.731772 -0.718400 0.130591
10 6 0 -2.731773 0.718397 0.130590
11 6 0 -1.562754 1.407444 0.019343
12 1 0 0.801758 2.462912 -0.668515
13 1 0 2.985905 1.330176 -0.803830
14 1 0 1.946255 -0.000010 1.780599
15 1 0 3.658720 -0.000001 1.142741
16 1 0 2.985905 -1.330172 -0.803841
17 1 0 0.801759 -2.462910 -0.668516
18 1 0 -1.563255 -2.495157 0.009719
19 1 0 -3.675728 -1.250817 0.211934
20 1 0 -3.675731 1.250812 0.211931
21 1 0 -1.563260 2.495156 0.009716
MP2=-438.3701429
TS (3BNH/3TNH)
1 6 0 0.282178 -0.732303 -0.054192
2 6 0 -0.884518 -1.436112 -0.316445
3 6 0 -2.174890 -0.840065 -0.210987
4 6 0 -2.175016 0.840072 -0.210922
5 6 0 -0.884611 1.436052 -0.316463
6 6 0 0.282130 0.732273 -0.054219
7 6 0 1.553733 1.405393 0.019175
8 6 0 2.725580 0.716534 0.125096
9 6 0 2.725622 -0.716443 0.125103
10 6 0 1.553811 -1.405364 0.019189
11 1 0 -0.816519 -2.445820 -0.715225
12 1 0 -3.013626 -1.323656 -0.709604
13 1 0 -3.013791 1.323781 -0.709363
14 1 0 -0.816632 2.445794 -0.715155
15 1 0 1.554003 2.492848 0.009854
16 1 0 3.669152 1.250228 0.201974
17 1 0 3.669222 -1.250085 0.201988
18 1 0 1.554138 -2.492819 0.009879
19 7 0 -2.475048 -0.000060 0.941268
20 1 0 -3.484723 -0.000060 1.084769
MP2=-458.2071035
TS (3BO/3TO)
1 6 0 -0.265665 0.729722 -0.059944
2 6 0 0.910143 1.437902 -0.315096
3 6 0 2.185581 0.844573 -0.179491
4 6 0 2.185581 -0.844573 -0.179491
5 6 0 0.910143 -1.437902 -0.315097
6 6 0 -0.265665 -0.729722 -0.059944
7 6 0 -1.531934 -1.403780 0.011190
8 6 0 -2.707033 -0.714194 0.112390
9 6 0 -2.707033 0.714194 0.112390
10 6 0 -1.531934 1.403780 0.011189
11 1 0 0.848893 2.443786 -0.723608
12 1 0 3.077112 1.331766 -0.571878
13 1 0 3.077112 -1.331765 -0.571880
14 1 0 0.848893 -2.443786 -0.723609
15 1 0 -1.531779 -2.491012 0.002782
16 1 0 -3.649959 -1.249248 0.185708
17 1 0 -3.649959 1.249248 0.185707
18 1 0 -1.531779 2.491012 0.002781
19 8 0 2.427297 0.000000 0.923178
1