51
1; E = -1417.140512; H = -1416.734732; G = -1416.804379 a.u.
C    1.24150   3.58440   0.00000 
C    1.23330   2.15140   0.00000 
C   -0.00010   4.20020   0.00000 
C   -1.24160   3.58440   0.00000 
C   -1.23340   2.15130   0.00000 
C    0.00000   1.44610   0.00000 
C   -2.49100   4.26850   0.00000 
C   -3.66950   3.57150   0.00000 
C   -3.69380   2.15280   0.00000 
C   -2.46290   1.44240   0.00000 
C    2.49090   4.26860   0.00000 
C    3.66940   3.57160   0.00000 
C    3.69380   2.15290   0.00000 
C    2.46280   1.44250   0.00000 
H   -2.48810   5.35420   0.00000 
H   -4.61620   4.10660   0.00000 
H    2.48800   5.35430   0.00000 
H    4.61600   4.10680   0.00000 
C    0.00000   0.02690   0.00000 
C    1.23060  -0.68490   0.00000 
C    2.45950   0.02170   0.00000 
C   -1.23060  -0.68490   0.00000 
C   -2.45950   0.02160   0.00000 
C    3.69270  -0.69550   0.00000 
C    4.91090   0.04800   0.00000 
C    4.90850   1.41490   0.00000 
C   -4.90850   1.41470   0.00000 
C   -4.91090   0.04790   0.00000 
C   -3.69270  -0.69560   0.00000 
C   -3.66950  -2.09520   0.00000 
C   -2.46650  -2.81380   0.00000 
C   -1.23010  -2.10300   0.00000 
C    0.00000  -2.81400   0.00000 
C    1.23020  -2.10290   0.00000 
C    2.46650  -2.81370   0.00000 
C    3.66960  -2.09510   0.00000 
H    5.85090  -0.49840   0.00000 
H    5.84810   1.96230   0.00000 
H   -5.84810   1.96220   0.00000 
H   -5.85090  -0.49850   0.00000 
H   -4.61120  -2.64040   0.00000 
H    4.61120  -2.64030   0.00000 
C    2.43080  -4.23950   0.00000 
C    1.24420  -4.91900   0.00000 
C    0.00010  -4.23370   0.00000 
C   -1.24410  -4.91910   0.00000 
C   -2.43070  -4.23950   0.00000 
H    3.37320  -4.78180   0.00000 
H    1.23810  -6.00650   0.00000 
H   -1.23790  -6.00660   0.00000 
H   -3.37300  -4.78190   0.00000 
55
2-TS; E = -1494.384438; H = -1493.94779; G = -1494.02651 a.u.
C    3.19800  -1.23770   0.01090 
C    1.76520  -1.23230   0.00660 
C    3.83030  -0.00000   0.01860 
C    3.19800   1.23770   0.01090 
C    1.76520   1.23230   0.00660 
C    1.05860  -0.00000   0.00500 
C    3.87940   2.48950   0.00690 
C    3.18290   3.66830   0.00360 
C    1.76440   3.69320   0.00280 
C    1.05500   2.46180   0.00290 
C    3.87940  -2.48950   0.00690 
C    3.18290  -3.66830   0.00360 
C    1.76440  -3.69320   0.00280 
C    1.05500  -2.46180   0.00290 
H    4.96500   2.48300   0.00120 
H    3.71840   4.61490  -0.00010 
H    4.96500  -2.48300   0.00120 
H    3.71840  -4.61490  -0.00020 
C   -0.36090  -0.00000   0.00170 
C   -1.07290  -1.23040  -0.00070 
C   -0.36600  -2.45910   0.00020 
C   -1.07290   1.23040  -0.00070 
C   -0.36600   2.45910   0.00020 
C   -1.08350  -3.69230  -0.00230 
C   -0.34040  -4.91050  -0.00210 
C    1.02650  -4.90780   0.00020 
C    1.02650   4.90780   0.00020 
C   -0.34040   4.91060  -0.00210 
C   -1.08350   3.69230  -0.00230 
C   -2.48310   3.66930  -0.00500 
C   -3.20190   2.46640  -0.00580 
C   -2.49100   1.23010  -0.00370 
C   -3.20220  -0.00000  -0.00520 
C   -2.49100  -1.23010  -0.00370 
C   -3.20190  -2.46640  -0.00580 
C   -2.48310  -3.66930  -0.00500 
H   -0.88690  -5.85050  -0.00410 
H    1.57410  -5.84740  -0.00010 
H    1.57410   5.84740  -0.00010 
H   -0.88690   5.85050  -0.00410 
H   -3.02810   4.61100  -0.00660 
H   -3.02810  -4.61100  -0.00650 
C   -4.62760  -2.43070  -0.00880 
C   -5.30720  -1.24410  -0.01000 
C   -4.62200  -0.00000  -0.00840 
C   -5.30720   1.24410  -0.01000 
C   -4.62760   2.43070  -0.00880 
H   -5.16990  -3.37310  -0.01020 
H   -6.39480  -1.23810  -0.01240 
H   -6.39480   1.23810  -0.01240 
H   -5.16990   3.37310  -0.01020 
C    6.85950  -0.00000  -0.50720 
C    6.18300  -0.00000   0.50550 
H    7.29730   0.00010  -1.48130 
H    5.89580  -0.00010   1.53580 
55
3; E = -1494.457072; H = -1494.016677; G = -1494.091838 a.u.
C    6.28270  -0.27590   0.68030 
C    5.41490   0.37050  -0.07500 
H    6.25990  -0.99900   1.48600 
H    5.81350   1.10700  -0.77810 
C    3.16280   1.42530  -0.05110 
C    1.73930   1.34440  -0.04830 
C    3.94240   0.23860  -0.05660 
C    3.30680  -1.03050  -0.07240 
C    1.88010  -1.10740  -0.04830 
C    1.09820   0.07770  -0.03600 
C    4.03500  -2.25380  -0.15500 
C    3.40640  -3.46880  -0.14950 
C    1.99720  -3.57070  -0.07620 
C    1.23160  -2.37530  -0.04270 
C    3.75630   2.72120  -0.01200 
C    2.99770   3.86040  -0.01680 
C    1.58420   3.80470  -0.03670 
C    0.95470   2.53190  -0.03930 
H    5.11380  -2.21070  -0.24900 
H    3.99310  -4.38210  -0.21680 
H    4.83600   2.80780   0.04360 
H    3.48180   4.83380   0.00940 
C   -0.31930  -0.00140  -0.01600 
C   -1.10100   1.18590  -0.01230 
C   -0.46390   2.45090  -0.02670 
C   -0.96290  -1.26840   0.00060 
C   -0.18720  -2.45340  -0.01160 
C   -1.25110   3.64150  -0.02240 
C   -0.58310   4.90200  -0.03090 
C    0.78030   4.97710  -0.03530 
C    1.32990  -4.82510  -0.06110 
C   -0.03290  -4.90280  -0.02020 
C   -0.83670  -3.72470   0.00180 
C   -2.23450  -3.78070   0.03090 
C   -3.01980  -2.62110   0.04080 
C   -2.37880  -1.34770   0.02340 
C   -3.15830  -0.16040   0.02700 
C   -2.51680   1.10670   0.00770 
C   -3.29660   2.30040   0.01000 
C   -2.64660   3.54090  -0.00630 
H   -1.18440   5.80790  -0.02940 
H    1.27580   5.94500  -0.03560 
H    1.93030  -5.73150  -0.08490 
H   -0.52920  -5.87000  -0.00890 
H   -2.72470  -4.75210   0.04260 
H   -3.24280   4.45120  -0.00410 
C   -4.71790   2.18600   0.03110 
C   -5.33010   0.96360   0.05010 
C   -4.57570  -0.23980   0.04890 
C   -5.19030  -1.52020   0.06830 
C   -4.44490  -2.66630   0.06460 
H   -5.31110   3.09710   0.03250 
H   -6.41540   0.89660   0.06650 
H   -6.27630  -1.57510   0.08570 
H   -4.93270  -3.63800   0.07880 
59
4-TS; E = -1571.699746; H = -1571.228277; G = -1571.315112 a.u.
C    5.81410  -0.55620   0.45230 
C    4.94990   0.11220  -0.29340 
H    5.72510  -1.24730   1.28190 
H    5.35140   0.81670  -1.02730 
C    2.78060  -1.19040  -0.20630 
C    1.35320  -1.20210  -0.13570 
C    3.47460   0.04760  -0.21960 
C    2.74980   1.26810  -0.19200 
C    1.32500   1.25310  -0.14170 
C    0.62710   0.01750  -0.10410 
C    3.40400   2.53510  -0.17770 
C    2.69890   3.70800  -0.16120 
C    1.28420   3.71770  -0.13430 
C    0.59670   2.47550  -0.11180 
C    3.44920  -2.44650  -0.30320 
C    2.76630  -3.63120  -0.27170 
C    1.35650  -3.66820  -0.15580 
C    0.64780  -2.43880  -0.10430 
H    4.48790   2.56970  -0.15740 
H    3.22800   4.65820  -0.15420 
H    4.52590  -2.45230  -0.42620 
H    3.30840  -4.57080  -0.35040 
C   -0.79130   0.00370  -0.03860 
C   -1.49150  -1.23210   0.00250 
C   -0.77160  -2.45170  -0.02890 
C   -1.51710   1.22570  -0.01460 
C   -0.82310   2.46000  -0.05320 
C   -1.47810  -3.69160   0.00950 
C   -0.73020  -4.90530  -0.03200 
C    0.63290  -4.89030  -0.11470 
C    0.53560   4.92570  -0.11070 
C   -0.82910   4.91370  -0.06170 
C   -1.55420   3.68560  -0.02770 
C   -2.95180   3.64920   0.03310 
C   -3.65740   2.44020   0.07350 
C   -2.93380   1.21180   0.05030 
C   -3.63190  -0.02440   0.09360 
C   -2.90830  -1.24630   0.06980 
C   -3.60630  -2.48880   0.11150 
C   -2.87560  -3.68330   0.08190 
H   -1.26980  -5.84870  -0.00130 
H    1.19010  -5.82350  -0.15280 
H    1.07480   5.86990  -0.13050 
H   -1.38750   5.84640  -0.04370 
H   -3.50510   4.58600   0.05160 
H   -3.40920  -4.63110   0.11280 
C   -5.03050  -2.46840   0.17970 
C   -5.72210  -1.28910   0.20250 
C   -5.05030  -0.03860   0.15990 
C   -5.74800   1.19840   0.18100 
C   -5.08120   2.39120   0.13950 
H   -5.56170  -3.41660   0.21260 
H   -6.80840  -1.29380   0.25380 
H   -6.83420   1.18130   0.23150 
H   -5.63180   3.32850   0.15690 
C    8.14350  -0.03180   0.08360 
C    8.68330   0.34860   1.10460 
H    7.95920  -0.31330  -0.93090 
H    9.01760   0.66010   2.06950 
59
5; E = -1571.784495; H = -1571.308066; G = -1571.38892 a.u.
C    5.86170  -0.08480   0.49040 
C    4.95050   0.57390  -0.26000 
H    5.53420  -0.82560   1.21740 
H    5.32720   1.35280  -0.92400 
C    2.90430  -0.90120  -0.24750 
C    1.48380  -1.03010  -0.17010 
C    3.50180   0.39120  -0.23290 
C    2.67210   1.54890  -0.21040 
C    1.25410   1.41560  -0.16010 
C    0.65980   0.12590  -0.12270 
C    3.21600   2.86610  -0.18840 
C    2.41620   3.97700  -0.17130 
C    1.00680   3.86890  -0.14240 
C    0.42610   2.57330  -0.12160 
C    3.66780  -2.09650  -0.39650 
C    3.08350  -3.33390  -0.38230 
C    1.68550  -3.48770  -0.23710 
C    0.88100  -2.32070  -0.15300 
H    4.29220   2.99550  -0.16500 
H    2.86480   4.96770  -0.16190 
H    4.73720  -2.01680  -0.55110 
H    3.69780  -4.22340  -0.50120 
C   -0.75140  -0.00500  -0.04730 
C   -1.34790  -1.29480  -0.00870 
C   -0.53140  -2.45060  -0.06150 
C   -1.57590   1.15290  -0.01120 
C   -0.98680   2.44030  -0.05210 
C   -1.13370  -3.74480  -0.03050 
C   -0.29050  -4.89330  -0.10050 
C    1.06480  -4.76590  -0.20510 
C    0.16100   5.01120  -0.11090 
C   -1.19700   4.88590  -0.05240 
C   -1.81680   3.60120  -0.01580 
C   -3.20540   3.44950   0.05900 
C   -3.80800   2.18610   0.10340 
C   -2.98570   1.02190   0.06790 
C   -3.57930  -0.26790   0.11300 
C   -2.75770  -1.42590   0.07330 
C   -3.35100  -2.72170   0.11220 
C   -2.52560  -3.85200   0.06070 
H   -0.75120  -5.87770  -0.07620 
H    1.69550  -5.64950  -0.26790 
H    0.62040   5.99660  -0.13080 
H   -1.83120   5.76860  -0.02750 
H   -3.83390   4.33730   0.08600 
H   -2.97920  -4.84070   0.08720 
C   -4.77100  -2.81920   0.19760 
C   -5.55670  -1.70100   0.23740 
C   -4.99030  -0.39910   0.19500 
C   -5.78760   0.77600   0.23000 
C   -5.22200   2.01980   0.18540 
H   -5.22170  -3.80820   0.22880 
H   -6.63820  -1.79550   0.30100 
H   -6.86810   0.66910   0.29260 
H   -5.84760   2.90860   0.21260 
C    7.28940   0.17530   0.40940 
C    8.21220  -0.41680   1.15280 
H    7.60390   0.92210  -0.32430 
H    8.23760  -1.16760   1.93300 
63
6-TS; E = -1649.027515; H = -1648.519947; G = -1648.611224 a.u.
C    5.32830  -0.31860   0.34130 
C    4.42810   0.37220  -0.39350 
H    4.98340  -1.04180   1.07850 
H    4.82050   1.13190  -1.07060 
C    2.32890  -1.02410  -0.33210 
C    0.90660  -1.10080  -0.22300 
C    2.97400   0.24510  -0.33420 
C    2.18750   1.43210  -0.29760 
C    0.76690   1.35120  -0.21590 
C    0.12670   0.08450  -0.16140 
C    2.77940   2.72870  -0.29310 
C    2.02120   3.86810  -0.26240 
C    0.60970   3.81190  -0.20180 
C   -0.01730   2.53850  -0.16360 
C    3.04480  -2.24690  -0.49460 
C    2.41640  -3.46200  -0.46330 
C    1.01720  -3.56440  -0.28650 
C    0.25770  -2.36850  -0.18870 
H    3.86000   2.81800  -0.29520 
H    2.50600   4.84170  -0.26730 
H    4.11260  -2.20610  -0.67330 
H    2.99480  -4.37380  -0.59310 
C   -1.28660   0.00550  -0.05540 
C   -1.92870  -1.26150  -0.00020 
C   -1.15620  -2.44660  -0.06650 
C   -2.06730   1.19280  -0.00570 
C   -1.43260   2.45760  -0.06330 
C   -1.80450  -3.71780  -0.01840 
C   -1.00530  -4.89640  -0.10240 
C    0.35120  -4.81880  -0.23670 
C   -0.19310   4.98430  -0.15610 
C   -1.55330   4.90900  -0.06770 
C   -2.21870   3.64810  -0.01330 
C   -3.61010   3.54760   0.09140 
C   -4.25750   2.30720   0.15240 
C   -3.47900   1.11360   0.10340 
C   -4.11820  -0.15340   0.16490 
C   -3.34040  -1.34070   0.11180 
C   -3.97950  -2.61390   0.16750 
C   -3.19720  -3.77370   0.10270 
H   -1.50100  -5.86330  -0.06450 
H    0.94780  -5.72510  -0.31010 
H    0.30140   5.95230  -0.18980 
H   -2.15410   5.81450  -0.03230 
H   -4.20500   4.45790   0.12890 
H   -3.68600  -4.74500   0.14250 
C   -5.40020  -2.65910   0.28290 
C   -6.14360  -1.51290   0.33520 
C   -5.53120  -0.23270   0.27670 
C   -6.28410   0.97080   0.32450 
C   -5.67450   2.19300   0.26450 
H   -5.88610  -3.63070   0.32730 
H   -7.22630  -1.56760   0.42180 
H   -7.36620   0.90380   0.41010 
H   -6.26650   3.10420   0.30200 
C    6.76290  -0.12130   0.23200 
C    7.67260  -0.76130   0.95700 
H    7.10150   0.60970  -0.50600 
H    7.60720  -1.50430   1.74540 
C    9.96770  -0.24710   0.38300 
C   10.18950   0.93470   0.56280 
H   10.07020  -1.27910   0.12570 
H   10.23700   1.97920   0.77830 
63
7; E = -1649.109807; H = -1648.597619; G = -1648.684962 a.u.
C    5.36930  -0.15130   0.31560 
C    4.44150   0.55970  -0.37830 
H    5.04410  -0.93600   0.99790 
H    4.81560   1.38560  -0.98330 
C    2.39320  -0.90760  -0.36110 
C    0.97570  -1.03230  -0.24720 
C    2.99960   0.38410  -0.34700 
C    2.16980   1.54620  -0.31070 
C    0.75320   1.41510  -0.22760 
C    0.15600   0.12630  -0.17420 
C    2.71360   2.86250  -0.29990 
C    1.91580   3.97510  -0.26710 
C    0.50850   3.86920  -0.20460 
C   -0.07240   2.57410  -0.16820 
C    3.14560  -2.10240  -0.55290 
C    2.55850  -3.33930  -0.53150 
C    1.16710  -3.49030  -0.33840 
C    0.36950  -2.32130  -0.22120 
H    3.78940   2.99450  -0.29890 
H    2.36650   4.96480  -0.26910 
H    4.20780  -2.02520  -0.75120 
H    3.16550  -4.22870  -0.68390 
C   -1.25200  -0.00160  -0.06110 
C   -1.85100  -1.29040  -0.00810 
C   -1.03990  -2.44800  -0.08870 
C   -2.07360   1.15820  -0.00200 
C   -1.48350   2.44390  -0.06030 
C   -1.64470  -3.74090  -0.04540 
C   -0.80720  -4.89170  -0.14740 
C    0.54380  -4.76760  -0.29440 
C   -0.33430   5.01350  -0.15220 
C   -1.68990   4.89060  -0.05690 
C   -2.31020   3.60650  -0.00160 
C   -3.69590   3.45780   0.11270 
C   -4.29950   2.19570   0.17540 
C   -3.48070   1.03000   0.11680 
C   -4.07580  -0.25860   0.17870 
C   -3.25810  -1.41840   0.11380 
C   -3.85330  -2.71270   0.16720 
C   -3.03280  -3.84500   0.08760 
H   -1.27020  -5.87490  -0.11370 
H    1.16990  -5.65230  -0.38270 
H    0.12650   5.99790  -0.18530 
H   -2.32210   5.77420  -0.01570 
H   -4.32160   4.34690   0.15690 
H   -3.48810  -4.83250   0.12420 
C   -5.27040  -2.80720   0.29410 
C   -6.05190  -1.68740   0.35860 
C   -5.48380  -0.38670   0.30110 
C   -6.27750   0.79010   0.35950 
C   -5.71080   2.03260   0.29830 
H   -5.72230  -3.79520   0.33690 
H   -7.13130  -1.77940   0.45370 
H   -7.35590   0.68540   0.45340 
H   -6.33340   2.92280   0.34340 
C    6.77650   0.10460   0.24510 
C    7.70130  -0.57110   0.97310 
H    7.10300   0.89220  -0.43490 
H    7.35130  -1.35490   1.64430 
C    9.14250  -0.35710   0.95480 
C    9.82500   0.52910   0.24170 
H    9.71610  -1.01350   1.61320 
H    9.63010   1.31100  -0.48100 
63
8-TS; E = -1649.102852; H = -1648.59212; G = -1648.676168 a.u.
C    5.42370  -0.18270  -1.14160 
C    4.60760   0.49130  -0.27440 
H    4.96490  -0.81350  -1.90340 
H    5.04400   1.32760   0.26360 
C    2.34540   1.51240  -0.13860 
C    0.92600   1.39480  -0.07720 
C    3.16040   0.34340  -0.18500 
C    2.54900  -0.94230  -0.12680 
C    1.12620  -1.05430  -0.09070 
C    0.31500   0.11180  -0.06900 
C    3.31000  -2.14490  -0.04240 
C    2.71170  -3.37600  -0.01480 
C    1.30530  -3.51380  -0.04820 
C    0.50940  -2.33780  -0.06290 
C    2.89910   2.82380  -0.20080 
C    2.11220   3.94330  -0.15380 
C    0.70440   3.85070  -0.07200 
C    0.11000   2.56140  -0.04780 
H    4.38880  -2.07450   0.03110 
H    3.32340  -4.27280   0.05210 
H    3.97140   2.94470  -0.30490 
H    2.57010   4.92890  -0.19570 
C   -1.09870  -0.00310  -0.03010 
C   -1.91060   1.16400   0.00290 
C   -1.30550   2.44440  -0.00290 
C   -1.71150  -1.28630  -0.02220 
C   -0.90700  -2.45160  -0.03890 
C   -2.12270   3.61460   0.02970 
C   -1.48790   4.89260   0.01700 
C   -0.12850   5.00260  -0.03450 
C    0.66910  -4.78510  -0.03370 
C   -0.69130  -4.89690  -0.02690 
C   -1.52470  -3.73890  -0.02380 
C   -2.92020  -3.83000  -0.00010 
C   -3.73390  -2.69020   0.01940 
C   -3.12460  -1.40130   0.01210 
C   -3.93350  -0.23400   0.04210 
C   -3.32340   1.04900   0.03990 
C   -4.13280   2.22230   0.07340 
C   -3.51420   3.47870   0.06920 
H   -2.11230   5.78220   0.04440 
H    0.34230   5.98270  -0.05070 
H    1.29280  -5.67580  -0.02580 
H   -1.16370  -5.87610  -0.01650 
H   -3.38590  -4.81340   0.00840 
H   -4.13260   4.37370   0.09460 
C   -5.55040   2.07210   0.10860 
C   -6.13190   0.83490   0.10960 
C   -5.34770  -0.34910   0.07690 
C   -5.93060  -1.64450   0.07890 
C   -5.15720  -2.77150   0.05150 
H   -6.16590   2.96810   0.13410 
H   -7.21500   0.74030   0.13610 
H   -7.01480  -1.72650   0.10430 
H   -5.62020  -3.75520   0.05530 
C    6.85440  -0.11420  -1.13290 
H    7.35500  -0.26510  -2.08890 
C    7.65140  -0.00900  -0.03070 
H    8.72670  -0.02170  -0.19720 
C    7.24080  -0.07620   1.35900 
C    6.02410   0.12030   1.85820 
H    8.03460  -0.37910   2.05300 
H    5.59870   0.05730   2.85240 
63
9; E = -1649.190609; H = -1648.676666; G = -1648.760054 a.u.
C   -5.37790   0.38640   1.25260 
C   -4.70180   0.87930   0.00030 
H   -4.89150   0.61400   2.19750 
H   -4.85670   1.97060   0.00070 
C   -2.29540   1.76590  -0.00020 
C   -0.87930   1.53920  -0.00020 
C   -3.18800   0.66340  -0.00010 
C   -2.67540  -0.65770  -0.00020 
C   -1.26500  -0.88370  -0.00020 
C   -0.36780   0.21550  -0.00020 
C   -3.52940  -1.80380  -0.00040 
C   -3.02750  -3.07530  -0.00040 
C   -1.63430  -3.32220  -0.00030 
C   -0.74980  -2.21190  -0.00020 
C   -2.73080   3.12890  -0.00020 
C   -1.85420   4.17690  -0.00020 
C   -0.45540   3.97130  -0.00020 
C    0.02990   2.63740  -0.00020 
H   -4.60250  -1.66520  -0.00050 
H   -3.70790  -3.92380  -0.00050 
H   -3.78910   3.36190  -0.00030 
H   -2.23230   5.19660  -0.00030 
C    1.03670  -0.01160  -0.00010 
C    1.93760   1.08640  -0.00010 
C    1.43340   2.40980  -0.00010 
C    1.54670  -1.33790  -0.00010 
C    0.65310  -2.43700  -0.00010 
C    2.34140   3.51180   0.00000 
C    1.81240   4.83550  -0.00010 
C    0.46420   5.05290  -0.00010 
C   -1.10060  -4.63850  -0.00030 
C    0.24750  -4.85720  -0.00020 
C    1.16800  -3.76840  -0.00010 
C    2.55320  -3.96930   0.00000 
C    3.45370  -2.89740   0.00010 
C    2.94730  -1.56440   0.00000 
C    3.84580  -0.46520   0.00010 
C    3.33860   0.86080   0.00010 
C    4.23820   1.96680   0.00010 
C    3.71960   3.26710   0.00010 
H    2.50640   5.67250   0.00000 
H    0.07140   6.06700  -0.00020 
H   -1.79240  -5.47750  -0.00030 
H    0.64180  -5.87050  -0.00010 
H    2.93980  -4.98640   0.00000 
H    4.40610   4.11140   0.00010 
C    5.64030   1.70620   0.00020 
C    6.12300   0.42700   0.00030 
C    5.24830  -0.69150   0.00020 
C    5.72720  -2.02830   0.00030 
C    4.86660  -3.09070   0.00020 
H    6.32450   2.55110   0.00030 
H    7.19570   0.24790   0.00040 
H    6.80180  -2.19530   0.00030 
H    5.25010  -4.10810   0.00020 
C   -6.57230  -0.27390   1.22290 
H   -7.03730  -0.57550   2.15880 
C   -7.20700  -0.59990   0.00050 
H   -8.15590  -1.12660   0.00060 
C   -6.57280  -0.27350  -1.22200 
C   -5.37850   0.38690  -1.25190 
H   -7.03810  -0.57480  -2.15780 
H   -4.89230   0.61490  -2.19680 
67
10-TS; E = -1726.379514; H = -1725.834335; G = -1725.921987 a.u.
C   -4.90890   1.23630  -1.22850 
C   -4.07840   0.00030  -1.06150 
H   -4.38540   2.17910  -1.33860 
H   -3.34760   0.00080  -1.89650 
C   -6.27160   1.21470  -1.31940 
H   -6.80980   2.15250  -1.43920 
C   -6.99330  -0.00040  -1.31280 
H   -8.07640  -0.00070  -1.38740 
C   -6.27100  -1.21510  -1.31970 
C   -4.90830  -1.23600  -1.22900 
H   -6.80870  -2.15310  -1.43980 
H   -4.38420  -2.17850  -1.33960 
C   -2.29550   1.24220   0.33030 
C   -0.87910   1.23230   0.24970 
C   -3.05740   0.00020   0.15910 
C   -2.29560  -1.24180   0.33030 
C   -0.87920  -1.23210   0.24980 
C   -0.16350   0.00010   0.14470 
C   -2.93020  -2.47340   0.59380 
C   -2.22700  -3.66010   0.65240 
C   -0.83820  -3.68970   0.45420 
C   -0.15430  -2.45730   0.27470 
C   -2.92990   2.47390   0.59390 
C   -2.22660   3.66050   0.65240 
C   -0.83770   3.69000   0.45410 
C   -0.15400   2.45750   0.27460 
H   -3.99640  -2.47320   0.79100 
H   -2.75210  -4.59000   0.85850 
H   -3.99600   2.47380   0.79130 
H   -2.75150   4.59040   0.85860 
C    1.23680  -0.00000   0.03360 
C    1.95550   1.23300  -0.01310 
C    1.25980   2.45580   0.11710 
C    1.95540  -1.23300  -0.01310 
C    1.25960  -2.45580   0.11720 
C    1.98320   3.68870   0.09730 
C    1.25670   4.91120   0.26740 
C   -0.09080   4.90890   0.44910 
C   -0.09130  -4.90870   0.44930 
C    1.25610  -4.91120   0.26760 
C    1.98280  -3.68880   0.09750 
C    3.36500  -3.66790  -0.07710 
C    4.07450  -2.46540  -0.20770 
C    3.36370  -1.23170  -0.16040 
C    4.07180  -0.00020  -0.24970 
C    3.36380   1.23140  -0.16050 
C    4.07480   2.46510  -0.20780 
C    3.36540   3.66770  -0.07730 
H    1.81080   5.84680   0.25680 
H   -0.62900   5.84350   0.58860 
H   -0.62960  -5.84330   0.58880 
H    1.81010  -5.84680   0.25700 
H    3.91080  -4.60900  -0.10270 
H    3.91130   4.60870  -0.10290 
C    5.49060   2.43020  -0.37430 
C    6.16220   1.24470  -0.47030 
C    5.47770  -0.00020  -0.40210 
C    6.16210  -1.24520  -0.47030 
C    5.49040  -2.43070  -0.37420 
H    6.03100   3.37270  -0.41890 
H    7.24280   1.23690  -0.59320 
H    7.24270  -1.23760  -0.59310 
H    6.03060  -3.37320  -0.41870 
C   -5.47770   0.00020   1.83070 
C   -4.24350   0.00010   1.93740 
H   -6.44280  -0.00060   1.36770 
H   -3.40980   0.00010   2.61470 
67
11; E = -1726.421175; H = -1725.872441; G = -1725.958605 a.u.
C    4.31110   1.24020   1.47200 
C    3.59680   0.00010   1.03910 
H    3.82860   2.19160   1.27380 
H    2.59570   0.00030   1.50980 
C    5.51370   1.21690   2.12050 
H    5.98000   2.15640   2.40860 
C    6.15760  -0.00020   2.43790 
H    7.11430  -0.00030   2.95100 
C    5.51330  -1.21710   2.12060 
C    4.31070  -1.24000   1.47220 
H    5.97930  -2.15670   2.40880 
H    3.82800  -2.19140   1.27400 
C    2.36330   1.25600  -0.77190 
C    0.97280   1.23920  -0.54170 
C    3.18730   0.00010  -0.54090 
C    2.36340  -1.25580  -0.77190 
C    0.97280  -1.23910  -0.54170 
C    0.27120   0.00010  -0.36230 
C    2.97850  -2.46690  -1.08840 
C    2.26690  -3.66090  -1.10950 
C    0.90490  -3.68840  -0.80320 
C    0.24260  -2.45900  -0.53320 
C    2.97840   2.46720  -1.08840 
C    2.26670   3.66110  -1.10940 
C    0.90470   3.68860  -0.80310 
C    0.24240   2.45910  -0.53310 
H    4.04460  -2.47310  -1.29660 
H    2.77820  -4.59090  -1.34670 
H    4.04440   2.47340  -1.29660 
H    2.77790   4.59120  -1.34660 
C   -1.10880  -0.00000  -0.13710 
C   -1.82600   1.23530  -0.03760 
C   -1.15110   2.45700  -0.24750 
C   -1.82590  -1.23530  -0.03760 
C   -1.15090  -2.45700  -0.24750 
C   -1.87430   3.68900  -0.18330 
C   -1.16890   4.91210  -0.44450 
C    0.15200   4.90980  -0.75170 
C    0.15230  -4.90970  -0.75180 
C   -1.16860  -4.91210  -0.44460 
C   -1.87410  -3.68910  -0.18340 
C   -3.23080  -3.66840   0.11810 
C   -3.92150  -2.46510   0.33050 
C   -3.21470  -1.23280   0.23260 
C   -3.91190  -0.00010   0.38910 
C   -3.21480   1.23270   0.23260 
C   -3.92170   2.46500   0.33060 
C   -3.23100   3.66820   0.11820 
H   -1.72400   5.84600  -0.39940 
H    0.67160   5.84230  -0.95860 
H    0.67200  -5.84220  -0.95870 
H   -1.72360  -5.84600  -0.39950 
H   -3.77630  -4.60810   0.17930 
H   -3.77660   4.60790   0.17940 
C   -5.31640   2.43020   0.62450 
C   -5.97430   1.24520   0.78860 
C   -5.29650  -0.00010   0.66330 
C   -5.97420  -1.24550   0.78860 
C   -5.31630  -2.43050   0.62440 
H   -5.85210   3.37250   0.71000 
H   -7.03950   1.23660   1.00770 
H   -7.03940  -1.23700   1.00770 
H   -5.85190  -3.37280   0.70990 
C    5.66720  -0.00010  -1.16450 
C    4.39280   0.00010  -1.47400 
H    6.29570  -0.00010  -0.28430 
H    4.10970   0.00050  -2.53100 
67
12-TS; E = -1726.416985; H = -1725.869686; G = -1725.956021 a.u.
C   -4.24160  -1.22410   1.56300 
C   -3.55490   0.00140   1.18050 
H   -3.73110  -2.16970   1.40800 
H   -2.49020   0.00270   1.43970 
C   -5.50740  -1.21350   2.10060 
H   -5.99140  -2.15460   2.35030 
C   -6.17090  -0.00130   2.36230 
H   -7.16620  -0.00220   2.79700 
C   -5.51040   1.21230   2.09910 
C   -4.24460   1.22550   1.56170 
H   -5.99690   2.15250   2.34760 
H   -3.73650   2.17210   1.40570 
C   -2.36220  -1.24730  -0.82490 
C   -0.97060  -1.23640  -0.58020 
C   -3.15010   0.00160  -0.66900 
C   -2.36120   1.24990  -0.82430 
C   -0.96970   1.23800  -0.57990 
C   -0.26960   0.00050  -0.40800 
C   -2.98780   2.47400  -1.09250 
C   -2.28280   3.66700  -1.07640 
C   -0.91480   3.69290  -0.77820 
C   -0.24600   2.46100  -0.53880 
C   -2.98960  -2.47080  -1.09370 
C   -2.28540  -3.66430  -1.07760 
C   -0.91750  -3.69130  -0.77920 
C   -0.24780  -2.45990  -0.53940 
H   -4.05440   2.47940  -1.29780 
H   -2.79750   4.60260  -1.28260 
H   -4.05600  -2.47540  -1.29940 
H   -2.80070  -4.59940  -1.28430 
C    1.11230   0.00000  -0.16790 
C    1.82450  -1.23470  -0.05800 
C    1.14520  -2.45800  -0.25270 
C    1.82540   1.23410  -0.05780 
C    1.14710   2.45800  -0.25230 
C    1.86370  -3.69110  -0.16960 
C    1.15280  -4.91440  -0.40500 
C   -0.17170  -4.91230  -0.70500 
C   -0.16810   4.91330  -0.70390 
C    1.15640   4.91440  -0.40410 
C    1.86650   3.69050  -0.16890 
C    3.22590   3.66840   0.12800 
C    3.91920   2.46450   0.32450 
C    3.21430   1.23160   0.21580 
C    3.91090  -0.00110   0.36910 
C    3.21330  -1.23320   0.21560 
C    3.91740  -2.46670   0.32410 
C    3.22320  -3.67010   0.12750 
H    1.70350  -5.85000  -0.34480 
H   -0.69560  -5.84720  -0.88980 
H   -0.69140   5.84860  -0.88850 
H    1.70780   5.84960  -0.34380 
H    3.76910   4.60860   0.20070 
H    3.76570  -4.61060   0.20010 
C    5.31250  -2.43210   0.61660 
C    5.97240  -1.24700   0.77430 
C    5.29650  -0.00160   0.64590 
C    5.97340   1.24320   0.77440 
C    5.31430   2.42890   0.61680 
H    5.84680  -3.37470   0.70760 
H    7.03760  -1.23920   0.99350 
H    7.03850   1.23460   0.99360 
H    5.84930   3.37110   0.70800 
C   -5.66480  -0.00270  -1.13440 
C   -4.40880   0.00290  -1.50960 
H   -6.25430  -0.00960  -0.22820 
H   -4.19030   0.00930  -2.58350 
63
13-TS; E = -1649.147961; H = -1648.635179; G = -1648.718237 a.u.
C   -5.43870   0.15870   1.56430 
C   -5.13690   1.07730   0.52460 
H   -4.91260   0.24010   2.51120 
H   -4.68490   2.01930   0.81540 
C   -6.38550  -0.83420   1.37480 
H   -6.59500  -1.54020   2.17420 
C   -7.08690  -0.92180   0.16740 
H   -7.83340  -1.69840   0.02560 
C   -6.84290   0.01050  -0.84840 
C   -5.91150   1.01830  -0.66510 
H   -7.40630  -0.04190  -1.77650 
H   -5.74980   1.76010  -1.44280 
C   -2.24850   1.78510  -0.16760 
C   -0.83460   1.55000  -0.12370 
C   -3.09690   0.67230  -0.15110 
C   -2.64660  -0.64880  -0.19640 
C   -1.23370  -0.87810  -0.15580 
C   -0.33520   0.22040  -0.10200 
C   -3.51310  -1.77600  -0.29530 
C   -3.01590  -3.05120  -0.31800 
C   -1.62440  -3.30770  -0.24020 
C   -0.72940  -2.20690  -0.16520 
C   -2.69710   3.13800  -0.24320 
C   -1.81720   4.18660  -0.23100 
C   -0.41920   3.97880  -0.14420 
C    0.07090   2.64600  -0.09970 
H   -4.58000  -1.60460  -0.37030 
H   -3.69620  -3.89600  -0.39930 
H   -3.75880   3.34000  -0.34400 
H   -2.18900   5.20670  -0.29450 
C    1.06440  -0.01150  -0.04550 
C    1.96770   1.08510  -0.00180 
C    1.47130   2.41180  -0.03160 
C    1.56730  -1.34120  -0.03600 
C    0.67120  -2.43710  -0.09890 
C    2.38100   3.51090   0.00530 
C    1.85190   4.83550  -0.03600 
C    0.50600   5.05700  -0.11120 
C   -1.09410  -4.62640  -0.24200 
C    0.25150  -4.85240  -0.17020 
C    1.17920  -3.77080  -0.09650 
C    2.56150  -3.97710  -0.02460 
C    3.46500  -2.90830   0.03920 
C    2.96500  -1.57290   0.02970 
C    3.86620  -0.47600   0.08380 
C    3.36540   0.85330   0.06420 
C    4.26790   1.95640   0.10840 
C    3.75590   3.26010   0.07780 
H    2.54590   5.67200  -0.00930 
H    0.11980   6.07300  -0.14590 
H   -1.78650  -5.46300  -0.30090 
H    0.63890  -5.86830  -0.17060 
H    2.94510  -4.99540  -0.02060 
H    4.44620   4.10070   0.10860 
C    5.66700   1.68880   0.17910 
C    6.14330   0.40730   0.20060 
C    5.26530  -0.70810   0.15170 
C    5.73830  -2.04730   0.16540 
C    4.87540  -3.10650   0.11060 
H    6.35460   2.53030   0.21480 
H    7.21390   0.22370   0.25390 
H    6.81090  -2.21870   0.21870 
H    5.25570  -4.12510   0.11940 
67
14-TS; E = -1726.352702; H = -1725.809316; G = -1725.906834 a.u.
C    4.77350  -0.14950   0.19960 
C    3.83800   0.55900  -0.48570 
H    4.45500  -0.93100   0.88880 
H    4.20390   1.38160  -1.10000 
C    1.78970  -0.90760  -0.43360 
C    0.37460  -1.03270  -0.29310 
C    2.39610   0.38400  -0.43150 
C    1.56670   1.54560  -0.38220 
C    0.15190   1.41440  -0.27210 
C   -0.44390   0.12570  -0.20560 
C    2.11020   2.86220  -0.38490 
C    1.31290   3.97460  -0.33870 
C   -0.09290   3.86840  -0.24820 
C   -0.67270   2.57330  -0.19840 
C    2.53900  -2.10240  -0.63790 
C    1.95280  -3.33930  -0.60470 
C    0.56520  -3.49070  -0.38570 
C   -0.23050  -2.32180  -0.25440 
H    3.18590   2.99400  -0.40580 
H    1.76310   4.96450  -0.35170 
H    3.59760  -2.02450  -0.85480 
H    2.55730  -4.22870  -0.76740 
C   -1.84950  -0.00250  -0.06500 
C   -2.44690  -1.29140   0.00090 
C   -1.63710  -2.44890  -0.09470 
C   -2.67000   1.15710   0.00910 
C   -2.08140   2.44290  -0.06240 
C   -2.24050  -3.74190  -0.03850 
C   -1.40480  -4.89250  -0.15590 
C   -0.05680  -4.76800  -0.32900 
C   -0.93490   5.01250  -0.18090 
C   -2.28840   4.88950  -0.05840 
C   -2.90710   3.60540   0.01120 
C   -4.29030   3.45650   0.15340 
C   -4.89220   2.19430   0.22970 
C   -4.07450   1.02870   0.15590 
C   -4.66790  -0.26000   0.23090 
C   -3.85130  -1.41960   0.15070 
C   -4.44490  -2.71410   0.21690 
C   -3.62580  -3.84620   0.12180 
H   -1.86670  -5.87580  -0.11260 
H    0.56770  -5.65260  -0.42860 
H   -0.47510   5.99710  -0.22470 
H   -2.91990   5.77300  -0.00600 
H   -4.91530   4.34550   0.20890 
H   -4.08010  -4.83390   0.16830 
C   -5.85910  -2.80880   0.37220 
C   -6.63950  -1.68920   0.45150 
C   -6.07310  -0.38830   0.38150 
C   -6.86570   0.78830   0.45470 
C   -6.30080   2.03090   0.38100 
H   -6.30980  -3.79690   0.42480 
H   -7.71680  -1.78130   0.56830 
H   -7.94200   0.68340   0.57030 
H   -6.92260   2.92100   0.43770 
C    6.18090   0.10340   0.11380 
C    7.11040  -0.57080   0.83680 
H    6.50240   0.88750  -0.57260 
H    6.76000  -1.35120   1.51270 
C    8.55160  -0.36300   0.81100 
C    9.23330   0.52800   0.09750 
H    9.13050  -1.02100   1.46190 
H    8.96850   1.29010  -0.62730 
C   11.60160   0.55990   0.56500 
C   12.09530  -0.52230   0.31200 
H   11.46720   1.57250   0.87880 
H   12.38280  -1.51290   0.03670 
67
15; E = -1726.43445; H = -1725.886591; G = -1725.980338 a.u.
C    4.80700  -0.21950   0.17980 
C    3.87380   0.53510  -0.47090 
H    4.48150  -1.03370   0.82590 
H    4.25310   1.39240  -1.02570 
C    1.82010  -0.91960  -0.45370 
C    0.40590  -1.03770  -0.30760 
C    2.43720   0.37040  -0.43980 
C    1.61000   1.53840  -0.39430 
C    0.19510   1.41210  -0.28100 
C   -0.40690   0.12520  -0.21220 
C    2.15590   2.85270  -0.39860 
C    1.36220   3.96850  -0.35230 
C   -0.04240   3.86720  -0.25650 
C   -0.62560   2.57380  -0.20380 
C    2.55900  -2.11490  -0.68160 
C    1.96690  -3.35030  -0.65380 
C    0.58260  -3.49610  -0.41960 
C   -0.20570  -2.32380  -0.27360 
H    3.23120   2.98520  -0.42220 
H    1.81640   4.95640  -0.36840 
H    3.61400  -2.04140  -0.91640 
H    2.56490  -4.24050  -0.83450 
C   -1.81120   0.00280  -0.06530 
C   -2.41480  -1.28410   0.00060 
C   -1.61170  -2.44490  -0.10470 
C   -2.62740   1.16580   0.01410 
C   -2.03430   2.44890  -0.06050 
C   -2.22110  -3.73540  -0.05050 
C   -1.39190  -4.89000  -0.18070 
C   -0.04560  -4.77140  -0.36500 
C   -0.88000   5.01510  -0.18550 
C   -2.23260   4.89710  -0.05570 
C   -2.85540   3.61460   0.01770 
C   -4.23770   3.47140   0.16810 
C   -4.84410   2.21160   0.24770 
C   -4.03140   1.04300   0.16860 
C   -4.63000  -0.24330   0.24550 
C   -3.81870  -1.40640   0.15820 
C   -4.41790  -2.69820   0.22430 
C   -3.60480  -3.83400   0.11960 
H   -1.85860  -5.87100  -0.13860 
H    0.57390  -5.65830  -0.47560 
H   -0.41640   5.99760  -0.23220 
H   -2.86090   5.78260  -0.00020 
H   -4.85870   4.36290   0.22730 
H   -4.06360  -4.81960   0.16540 
C   -5.83150  -2.78720   0.38840 
C   -6.60630  -1.66440   0.47510 
C   -6.03440  -0.36590   0.40400 
C   -6.82200   0.81400   0.48330 
C   -6.25240   2.05410   0.40730 
H   -6.28620  -3.77340   0.44140 
H   -7.68330  -1.75200   0.59830 
H   -7.89790   0.71330   0.60520 
H   -6.87010   2.94680   0.46830 
C    6.20810   0.03100   0.11470 
C    7.13380  -0.69110   0.81370 
H    6.53290   0.84910  -0.52850 
H    6.75620  -1.49580   1.44440 
C    8.55710  -0.51420   0.82000 
C    9.27310   0.40160   0.11110 
H    9.11010  -1.19580   1.46510 
H    8.74610   1.08950  -0.54780 
C   10.71810   0.56070   0.14030 
C   11.60360  -0.11870   0.86100 
H   11.11020   1.34090  -0.51640 
H   11.61410  -0.91820   1.59040 
4
C2H2; E = -77.248072; H = -77.217272; G = -77.240087 a.u.
C    0.00000   0.00000   0.60220 
C    0.00000   0.00000  -0.60220 
H    0.00000   0.00000   1.66960 
H    0.00000   0.00000  -1.66960 
12
C6H6; E = -232.019785; H = -231.912945; G = -231.944416 a.u.
C    0.00000   1.20610   0.69640 
C    0.00000   1.20610  -0.69640 
C    0.00000   0.00000   1.39280 
C    0.00000  -1.20610   0.69640 
C    0.00000  -1.20610  -0.69640 
C    0.00000   0.00000  -1.39280 
H    0.00000   2.14730   1.23980 
H    0.00000   2.14730  -1.23980 
H    0.00000   0.00000   2.47960 
H    0.00000  -2.14730   1.23980 
H    0.00000  -2.14730  -1.23980 
H    0.00000   0.00000  -2.47960 
