BENZOFURAN2_HBOND_DIMER
  -OEChem-12031318183D

 38 40  0     0  0  0  0  0  0999 V2000
   -2.0753   -0.2096    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -1.3743    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -1.2840    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    1.0062   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180    1.2840   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -1.0063   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    1.3742    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    0.2095    0.0001 B   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    1.7653   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -1.7654   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -0.2170    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772   -1.2009    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8661   -0.5601    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666   -2.2613    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960    0.8230    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.2169    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    1.2009    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.5601    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    2.2613    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5960   -0.8230    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475    1.0399    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -1.0399    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860    1.8013    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9053    1.3486    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7149    2.0722    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2047   -0.9914    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2103   -0.0292    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2506   -0.3404    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047    0.9914    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103    0.0292    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506    0.3404    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5860   -1.8013    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9053   -1.3486    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149   -2.0722    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3399    2.8577   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4475   -2.0498    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4475    2.0498    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399   -2.8578    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  1  4  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  5  7  1  0  0  0  0
 23 35  1  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
 11 21  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  2  0  0  0  0
 23 24  1  0  0  0  0
 16 22  1  0  0  0  0
 20 22  1  0  0  0  0
 11 12  2  0  0  0  0
 32 38  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 24 25  1  0  0  0  0
 20 32  2  0  0  0  0
 18 20  1  0  0  0  0
 24 27  2  0  0  0  0
 32 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 26  2  0  0  0  0
 33 34  1  0  0  0  0
 18 29  2  0  0  0  0
 30 33  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 36  1  0  0  0  0
 29 30  1  0  0  0  0
 29 37  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-1119.020549

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.307262

$$$$
BENZOFURAN2_HBOND_DIMER_TS
  -OEChem-12031318183D

 57 60  0     0  0  0  0  0  0999 V2000
    1.0881    2.2924   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    3.6751    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    3.6712   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    1.5390   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    0.5772   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.1393    0.1149 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.7449   -0.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -0.6931   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -0.2227    1.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    0.2984    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -0.6300    0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   -1.7261   -0.4066 B   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -1.8866   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192   -2.8353   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443   -2.4778   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842   -1.2896    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101   -2.6430   -1.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -2.3436   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -0.4951    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -0.6536   -0.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -0.6088    1.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842   -0.7086    0.4685 B   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -0.7416   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -0.8845    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9666   -0.9661    1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2511   -1.1248    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9905   -1.1286   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6515   -0.9834   -0.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7510   -0.9179    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    2.4091    0.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    1.8802   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714   -0.9275    0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -3.6879   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3427   -0.6080    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6116   -1.1607    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7348   -3.0154   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8053   -2.3487    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9799   -1.2628   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5789   -1.2627    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2888   -1.3978   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5840   -1.3976    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    4.8966   -1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    4.8433    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    6.0680   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    6.0397    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674    6.9765    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    4.8139    2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    7.0255   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    4.9219   -2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8142   -1.2642    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6160   -1.5053    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0974   -1.5058   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7412   -1.2620   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814    0.3035    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4698   -0.6670    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8100   -2.7462   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8914   -3.9291   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 49  1  0  0  0  0
 38 53  1  0  0  0  0
  1 31  1  0  0  0  0
 40 52  1  0  0  0  0
  3 42  2  0  0  0  0
 42 44  1  0  0  0  0
 38 40  2  0  0  0  0
 27 38  1  0  0  0  0
 20 23  1  0  0  0  0
 44 48  1  0  0  0  0
 14 33  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
 17 18  1  0  0  0  0
 12 17  1  0  0  0  0
 36 57  1  0  0  0  0
 40 41  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
  2  3  1  0  0  0  0
 44 45  2  0  0  0  0
 14 15  1  0  0  0  0
 13 14  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 20 22  1  0  0  0  0
 26 27  2  0  0  0  0
 15 36  2  0  0  0  0
 36 37  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 13 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
 37 56  1  0  0  0  0
 35 37  2  0  0  0  0
  6  9  1  0  0  0  0
 41 51  1  0  0  0  0
 39 41  2  0  0  0  0
 16 32  1  0  0  0  0
 16 34  2  0  0  0  0
  2 30  1  0  0  0  0
  2 43  2  0  0  0  0
 22 24  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  2  0  0  0  0
 45 46  1  0  0  0  0
 43 45  1  0  0  0  0
 34 35  1  0  0  0  0
 35 55  1  0  0  0  0
 26 39  1  0  0  0  0
 25 26  1  0  0  0  0
 34 54  1  0  0  0  0
 43 47  1  0  0  0  0
 39 50  1  0  0  0  0
  9 10  1  0  0  0  0
 25 29  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-1678.460951

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.454632

$$$$
BENZOFURAN2_REACTANT
  -OEChem-12031318183D

 19 20  0     0  0  0  0  0  0999 V2000
   -2.1481   -0.1614   -0.0011 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -1.3501   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -1.2326   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    1.0165   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    1.7978   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -0.1828    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396   -1.1767    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346   -0.5492    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187   -2.2351    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6776    0.8365    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318    1.0669   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6776    1.8048    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9925    1.3391    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8091    2.0547    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2688   -0.9938    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2839   -0.0416    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3210   -0.3631    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420    2.8637   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5012   -2.0545    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  6 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 18  1  0  0  0  0
  6  7  2  0  0  0  0
 10 12  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-559.5009025

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.152309

$$$$
BENZOFURAN2_SELF_TS
  -OEChem-12031318183D

 38 40  0     0  0  0  0  0  0999 V2000
   -2.4946   -0.2431    1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490   -1.7502    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477   -1.3084    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -0.0837    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -0.0336    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    1.3740   -0.4617 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    2.5307    0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883    3.1018    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122    1.5350   -1.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872    0.7178   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    0.7775   -0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    1.3609    0.0304 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    0.4759    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    0.7711    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -0.4458    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -1.4264    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    2.6823    0.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    3.0844    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719   -1.0294   -0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    0.3562    2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -0.8774   -0.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    1.7513    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977   -0.8198    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593   -2.1490    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911   -2.7613   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -3.1071    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -1.9379    2.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541   -2.7927   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043   -2.9761    2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822   -3.3970    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139   -1.6188    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663   -3.4783    2.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281   -4.2134    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308   -3.1105   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273   -0.0884    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835   -2.4595    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -4.1357   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593   -3.4881   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  6  9  1  0  0  0  0
 28 34  1  0  0  0  0
  2 19  1  0  0  0  0
  4 19  1  0  0  0  0
 25 38  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
  5 11  1  0  0  0  0
  2 28  2  0  0  0  0
 28 30  1  0  0  0  0
 16 25  2  0  0  0  0
 25 26  1  0  0  0  0
 16 21  1  0  0  0  0
 13 21  1  0  0  0  0
 26 37  1  0  0  0  0
 15 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 24 26  2  0  0  0  0
  7  8  1  0  0  0  0
 13 14  2  0  0  0  0
  2  3  1  0  0  0  0
 17 18  1  0  0  0  0
  1  4  2  0  0  0  0
 30 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  2  0  0  0  0
 24 36  1  0  0  0  0
 23 24  1  0  0  0  0
 14 22  1  0  0  0  0
 29 30  2  0  0  0  0
 23 35  1  0  0  0  0
  1  3  1  0  0  0  0
  3 27  2  0  0  0  0
  1 20  1  0  0  0  0
 27 29  1  0  0  0  0
 29 32  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-1118.939651

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.299637

$$$$
CYCLOPROPYL_HBOND_DIMER
  -OEChem-12031318183D

 26 26  0     0  0  0  0  0  0999 V2000
   -2.1037   -0.2919    0.0009 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811    0.9974    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    1.1167   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341   -1.2982   -0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -1.1168   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    1.2982   -0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811   -0.9974    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    0.2919    0.0008 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -2.1902   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    2.1902   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254   -0.6247    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703    0.2766    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153    0.3159   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -1.6753    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    1.1195    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3870   -0.2055    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637   -0.1384   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    1.1858   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    0.6247    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -0.2766    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153   -0.3159   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157    1.6753    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.1194    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    0.2056    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637    0.1384   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -1.1858   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 25  1  0  0  0  0
 13 17  1  0  0  0  0
 21 26  1  0  0  0  0
 13 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
  6 10  1  0  0  0  0
  4  9  1  0  0  0  0
  6  8  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 19  1  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
 19 22  1  0  0  0  0
 11 14  1  0  0  0  0
 19 20  1  0  0  0  0
 11 12  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-587.6847762

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.229846

$$$$
CYCLOPROPYL_HBOND_DIMER_TS
  -OEChem-12031318183D

 39 39  0     0  0  0  0  0  0999 V2000
    1.7923    0.8473   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -0.1752   -0.0215 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -1.0059   -1.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -1.1976   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -0.2600    1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -1.0100    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -0.3667    0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -1.2359   -0.4389 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252   -2.2210   -1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613   -2.1255   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331   -0.2701    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -1.4452   -0.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164   -0.2831    1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -0.9043    0.2224 B   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -1.8687   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    1.4867   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    2.5207    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    2.6620    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    2.1561    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    3.2333   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396    3.4322   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    2.3791    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    1.6609   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748   -1.0042    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723   -1.1544    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234    0.1414    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5155   -1.5114   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053   -1.1910    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7466   -1.7987    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8331    0.3947    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912    0.9892    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113   -1.0570   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331   -2.2772   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948   -1.2729   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -0.2907    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707   -3.2368   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2515   -2.3122    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552   -0.6114   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -1.5475   -2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 39  1  0  0  0  0
 16 23  1  0  0  0  0
 12 15  1  0  0  0  0
 34 38  1  0  0  0  0
  9 10  1  0  0  0  0
 33 34  1  0  0  0  0
 32 34  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  1  0  0  0  0
  2  3  1  0  0  0  0
 12 14  1  0  0  0  0
 24 27  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 33 36  1  0  0  0  0
  8 32  1  0  0  0  0
  7  8  1  0  0  0  0
 17 20  1  0  0  0  0
 32 33  1  0  0  0  0
 33 37  1  0  0  0  0
 32 35  1  0  0  0  0
 18 21  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
 14 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 30  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 26 31  1  0  0  0  0
 25 26  1  0  0  0  0
  5  6  1  0  0  0  0
 11 13  1  0  0  0  0
 25 29  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-881.461424

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.339081

$$$$
CYCLOPROPYL_REACTANT
  -OEChem-12031318183D

 13 13  0     0  0  0  0  0  0999 V2000
   -2.1440   -0.0468    0.0899 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.9230    0.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -0.8929    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    0.7177   -0.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    1.3174   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970    0.0359    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054   -1.2285    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927   -0.1680    1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976    0.7418   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479   -2.1488    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540   -1.3471   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632    0.4476    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575   -0.3625    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  1  4  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-293.8334853

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.11367

$$$$
CYCLOPROPYL_SELF_TS
  -OEChem-12031318183D

 26 26  0     0  0  0  0  0  0999 V2000
   -0.9993    0.0505    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235    1.3254   -0.7695 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    2.6977   -0.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174    3.2596   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    1.0562   -2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873    1.2606   -2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576    0.5755   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.0360   -0.1898 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    2.3739   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384    2.8846   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531    0.3934    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -1.1822    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -0.2684    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163   -1.6587    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -1.7417   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029   -0.1933   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948   -0.1276    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244    0.0038    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    0.3619   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    0.2885    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773   -1.0465    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    1.3431   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366   -0.4308   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061   -0.5557    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689    1.2192    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    0.8197    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 13 16  1  0  0  0  0
  3  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  7  8  1  0  0  0  0
  1  7  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 12 15  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 18 21  1  0  0  0  0
 18 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 11 26  1  0  0  0  0
 20 25  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-587.6082509

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.222672

$$$$
FURAN2_REACTANT
  -OEChem-12031318183D

 13 13  0     0  0  0  0  0  0999 V2000
   -2.1363    0.6145    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -0.1862   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528    1.4218    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.0089   -0.0001 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    1.2327    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    1.9564    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -1.1236    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -0.9066    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574   -0.7456   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807   -1.3072   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277    0.9765    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -1.2586    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -2.2964    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  1  9  2  0  0  0  0
  9 12  1  0  0  0  0
  2  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  2 12  2  0  0  0  0
  2 11  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-405.9367534

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.102832

$$$$
FURAN2_HBOND_DIMER
  -OEChem-12031318183D

 26 26  0     0  0  0  0  0  0999 V2000
   -2.0898   -0.0780   -0.0015 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -1.2819   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -1.2483   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    1.0930   -0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    1.2484   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -1.0930   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    1.2819   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    0.0779   -0.0015 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    1.8910   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -1.8911   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    0.0060   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608   -0.9086    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951    1.2796   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8913   -0.1803    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349   -1.9821    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5462    1.1408    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8953   -0.5801    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181    2.0563    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -0.0060   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    0.9085    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -1.2797   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    0.1802    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349    1.9821    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462   -1.1408    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    0.5800    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.0564    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 10  1  0  0  0  0
  4  9  1  0  0  0  0
  6  8  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 19  1  0  0  0  0
 11 13  1  0  0  0  0
 13 16  1  0  0  0  0
 19 21  1  0  0  0  0
 21 24  1  0  0  0  0
 11 12  2  0  0  0  0
 19 20  2  0  0  0  0
 16 18  1  0  0  0  0
 14 16  2  0  0  0  0
 24 26  1  0  0  0  0
 22 24  2  0  0  0  0
 20 23  1  0  0  0  0
 20 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-811.8919396

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.20823

$$$$
FURAN2_HBOND_DIMER_TS
  -OEChem-12031318183D

 39 39  0     0  0  0  0  0  0999 V2000
    0.1524    2.2294   -3.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    3.7011   -2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465    3.6169   -3.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.5274   -2.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    0.5468   -2.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -0.0837   -2.2903 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -0.7332   -3.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   -0.6484   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -0.0778   -0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    0.4329   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -0.6378   -2.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -1.8085   -3.2893 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119   -2.0449   -3.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -3.0590   -4.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697   -2.7287   -4.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627   -1.5279   -3.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -2.7308   -3.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -2.3852   -3.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -0.2800   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -0.5323   -2.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -0.3646    0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007   -0.5142   -0.6426 B   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480   -0.6533   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1617   -0.6648   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7644   -0.6928    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686   -0.8644    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3405   -0.9312   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1467   -0.8134   -1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9453   -0.9301    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2068   -1.0553   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498   -0.6015    2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    2.4812   -1.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291    4.5416   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    4.4452   -4.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    1.7712   -4.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397   -1.0975   -3.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2876   -3.2997   -4.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -3.9383   -4.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936   -0.8844   -3.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
 14 38  1  0  0  0  0
 15 37  1  0  0  0  0
  3 34  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
 17 18  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 36  1  0  0  0  0
 16 39  1  0  0  0  0
 16 36  1  0  0  0  0
 11 12  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
  5 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 32  1  0  0  0  0
 20 23  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  6  9  1  0  0  0  0
 20 22  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 27 30  1  0  0  0  0
  9 10  1  0  0  0  0
 22 24  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  2  0  0  0  0
 19 21  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-1217.770111

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.306282

$$$$
FURAN2_SELF_TS
  -OEChem-12031318183D

 26 26  0     0  0  0  0  0  0999 V2000
   -2.6268   -0.3330    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576   -1.6938   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959   -1.3569    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396   -0.0898    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -0.0971    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    1.3814   -0.4714 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    2.4800    0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    3.1058    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    1.6700   -1.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    0.9059   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315    0.7305   -0.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359    1.2443    0.1013 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.3222    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.5226    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -0.7051    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -1.5823   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    2.5366    0.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552    2.9556    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -0.9879   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    1.4515    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -0.9116    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335   -2.6175   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -0.9633   -0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763    0.1898    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381   -1.7896    2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -2.4178   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  6  9  1  0  0  0  0
  2 23  1  0  0  0  0
  4 23  1  0  0  0  0
  2 26  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 16 22  1  0  0  0  0
 16 19  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  2  0  0  0  0
  2  3  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
  7  8  1  0  0  0  0
 13 14  2  0  0  0  0
  1  4  2  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
 14 20  1  0  0  0  0
  1  3  1  0  0  0  0
  3 25  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-811.8131943

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.200792

$$$$
THIOPHENE2_HBOND_DIMER
  -OEChem-12031318183D

 26 26  0     0  0  0  0  0  0999 V2000
   -2.1182    0.0120   -0.0005 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -1.2077   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -1.1970   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    1.1424   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    1.1969   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -1.1425   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    1.2076   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182   -0.0120   -0.0005 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    1.9903   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -1.9904   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727    0.0966    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -0.9612    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9305   -0.5734    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200   -1.9907    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0905    0.7898    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7614   -1.2698    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0110    1.3579    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -0.0966    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601    0.9612    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9305    0.5735    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    1.9907    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   -0.7898    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614    1.2698    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0110   -1.3578    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656    1.6036   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -1.6036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  1  4  1  0  0  0  0
  6  8  1  0  0  0  0
  5  7  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
 11 25  1  0  0  0  0
 15 25  1  0  0  0  0
 18 26  1  0  0  0  0
 22 26  1  0  0  0  0
 11 12  2  0  0  0  0
 18 19  2  0  0  0  0
 15 17  1  0  0  0  0
 13 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  0  0  0  0
 22 24  1  0  0  0  0
 20 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
 13 16  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-1457.853488

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.202375

$$$$
THIOPHENE2_HBOND_DIMER_TS
  -OEChem-12031318183D

 39 39  0     0  0  0  0  0  0999 V2000
    1.2621    2.7666   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    4.6248    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    4.1791   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265    2.1103   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.1646    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    0.4360    0.1211 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -0.1115   -1.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837   -0.1648   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    0.2236    1.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    0.3443    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -0.0500    0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790   -1.1033   -0.2575 B   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696   -1.3220    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415   -2.2437   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556   -2.1937    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829   -1.2267    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598   -1.9119   -1.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -1.5803   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729   -0.1520    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402   -0.3039   -1.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335   -0.3547    1.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205   -0.4743    0.1095 B   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086   -0.3992   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0451   -0.7940    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007   -0.9672    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2472   -1.2498    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4215   -1.2927   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0517   -1.4146    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3294   -1.4857   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540   -0.8903    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    5.6507    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    4.8416   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.2135   -2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688   -2.8412   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -2.9352   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627   -0.9726    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9381   -0.9880   -1.4518 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004   -0.3774    1.3146 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    3.3263    1.1978 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  3 32  1  0  0  0  0
 20 23  1  0  0  0  0
 27 37  1  0  0  0  0
 24 37  1  0  0  0  0
 17 18  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
 14 35  1  0  0  0  0
  2  3  2  0  0  0  0
 27 29  1  0  0  0  0
 12 17  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
 20 22  1  0  0  0  0
 26 27  2  0  0  0  0
 14 15  1  0  0  0  0
 13 14  2  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 15 34  1  0  0  0  0
  4  6  1  0  0  0  0
  4 39  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 31  1  0  0  0  0
  2 39  1  0  0  0  0
 15 16  2  0  0  0  0
 13 38  1  0  0  0  0
 21 22  1  0  0  0  0
  6  9  1  0  0  0  0
  5 11  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 16 38  1  0  0  0  0
 16 36  1  0  0  0  0
 25 30  1  0  0  0  0
  9 10  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-2186.72034

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.297535

$$$$
THIOPHENE2_REACTANT
  -OEChem-12031318183D

 13 13  0     0  0  0  0  0  0999 V2000
   -2.0207   -0.1895   -0.0011 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228   -1.4647   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -1.4802   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    0.8479   -0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909    1.7352   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673   -0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213   -1.0146    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8636   -0.5388    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501   -2.0644    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9345    0.8322    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7378   -1.1800    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8161    1.4588    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601    1.5454   -0.0006 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  6 13  1  0  0  0  0
 10 13  1  0  0  0  0
  6  7  2  0  0  0  0
 10 12  1  0  0  0  0
  8 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-728.9186579

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.09991

$$$$
THIOPHENE2_SELF_TS
  -OEChem-12031318183D

 26 26  0     0  0  0  0  0  0999 V2000
   -2.6196   -0.2555    1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -1.8209    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -1.2627    1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.0269   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -0.0733   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388    1.4596   -0.5531 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    2.4741    0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841    3.1887    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    1.8990   -1.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    1.2897   -2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.7479   -0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.1602    0.1321 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    0.2197    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    0.4088    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -0.6474    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -1.6462   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    2.3643    0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    2.7897    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831   -1.5659    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187   -2.6079   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    0.3163    2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    1.2919    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548   -0.6692    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -2.5593   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -1.2997   -0.7628 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -1.1168   -1.1202 S   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  6  9  1  0  0  0  0
  4 26  1  0  0  0  0
  2 26  1  0  0  0  0
 16 25  1  0  0  0  0
 13 25  1  0  0  0  0
 16 24  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  2  0  0  0  0
  2 20  1  0  0  0  0
  1  4  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 17  1  0  0  0  0
  2  3  2  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 14 22  1  0  0  0  0
 17 18  1  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-1457.782739

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.195017

$$$$
VINYL_HBOND_DIMER
  -OEChem-12031318183D

 20 18  0     0  0  0  0  0  0999 V2000
   -2.1178   -0.1083   -0.0006 B   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4662   -1.2952   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -1.2317   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    1.0632   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    1.2316   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -1.0632   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    1.2952   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    0.1083   -0.0007 B   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8800    1.8731   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -1.8731   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -0.0518   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -1.1528    0.0007 C   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0009   -2.1439    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    0.0519   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484    1.1529    0.0007 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.0008    2.1440    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    0.9158   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5355   -1.1076    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893   -0.9157   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    1.1077    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  1  4  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  2  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
 14 19  1  0  0  0  0
 11 17  1  0  0  0  0
 14 15  1  0  0  0  0
 11 12  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  4   1  -1   8  -1  12  -1  15  -1
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-509.1021992

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.169444

$$$$
VINYL_HBOND_DIMER_TS
  -OEChem-12031318183D

 30 27  0     1  0  0  0  0  0999 V2000
    1.1826    2.6016   -1.3780 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.1564    2.0638   -0.1432 C   0  5  2  0  0  0  0  0  0  0  0  0
    2.0922    1.0439    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    0.3653    0.1187 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -0.2499   -1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864   -0.2647   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    0.2872    1.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781    0.5924    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -0.1324    0.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -1.2244   -0.2316 B   0  5  0  0  0  0  0  0  0  0  0  0
    4.3134   -1.3867    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621   -2.3620   -0.4699 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.1244   -2.0975   -1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -1.7782   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -0.0565    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -0.3481   -0.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -0.2315    1.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -0.4234    0.2305 B   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2331   -0.5020   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448   -0.7203    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8252   -0.8144    1.2360 C   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4086   -0.6841    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.9647   -2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276   -3.0891   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    2.7513    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    3.6752   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202   -0.8619   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8914   -1.0226    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -0.6827    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -2.4722   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
 16 19  1  0  0  0  0
  1 26  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  1  0  0  0  0
 12 24  1  0  0  0  0
  5  6  1  0  0  0  0
 10 13  1  0  0  0  0
  4  5  1  0  0  0  0
 16 18  1  0  0  0  0
 20 27  1  0  0  0  0
 12 30  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  2  0  0  0  0
  9 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  1  0  0  0  0
 11 29  1  0  0  0  0
  4  7  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
  7  8  1  0  0  0  0
 15 17  1  0  0  0  0
M  CHG  6   1  -1   2  -1  10  -1  12  -1  18  -1  21  -1
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-763.5867836

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.248111

$$$$
VINYL_REACTANT
  -OEChem-12031318183D

 10  9  0     0  0  0  0  0  0999 V2000
   -2.1537   -0.1631   -0.0011 B   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5449   -1.3892   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -1.3203   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391    0.9492   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    1.7888   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151   -0.0749    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099   -1.1565    0.0017 C   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0886   -2.1590    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973    0.9054   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954   -1.0843    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
M  CHG  2   1  -1   7  -1
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-254.5422697

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.083462

$$$$
VINYL_SELF_TS
  -OEChem-12031318183D

 20 18  0     1  0  0  0  0  0999 V2000
   -2.6587   -0.2325    1.2381 C   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2109   -0.0715   -0.0222 C   0  5  2  0  0  0  0  0  0  0  0  0
   -0.8198   -0.0503   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437    1.4181   -0.5252 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    2.4261    0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594    3.1310    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    1.8505   -1.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    1.2002   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573    0.6869   -0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    1.0564    0.0573 B   0  5  0  0  0  0  0  0  0  0  0  0
    2.4943    0.0771   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -1.1027   -0.6469 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.4087    2.2550    0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    2.7135    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352    0.3464    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920   -1.4460   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    0.3745    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -1.7664   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -0.6675   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -0.9179    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  0  0  0  0
 12 16  1  0  0  0  0
  2 19  1  0  0  0  0
 12 18  1  0  0  0  0
 11 12  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  2  1  0  0  0  0
 10 11  2  0  0  0  0
 11 17  1  0  0  0  0
 10 13  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
  1 20  1  0  0  0  0
  1 15  1  0  0  0  0
M  CHG  4   1  -1   2  -1  10  -1  12  -1
M  END
> <E (M06/6-311+G**//B3LYP/6-31+G**)>
-509.0254865

> <Correction to enthalpy (B3LYP/6-31+G**)>
0.162115

$$$$
