Computational Details The geometries are in xyz-format and can be visualized with molekel or molden. If pictures of the calculated molecules are requested, please contact us (e-mail joachim_friedrich@gmx.de). Geometries in xyz-Format # := Number of imaginary frequencies ZPE := zero point energy -all energies are given in Hartree -the units of the distances are Anstrom BDE-Calculations Methane RI-BP86/TZVP 5 Energy = -40.5320982793 C -0.0000057 0.0000125 -0.0000000 H -0.8754486 -0.6597292 0.0000012 H 0.6028086 -0.1928453 0.8949693 H 0.6028143 -0.1928562 -0.8949631 H -0.3301061 1.0452812 -0.0000075 # 0 ZPE = 0.0435257 RI-BP86/TZVPP = -40.53396883369 CH3 RI-BP86/TZVP 4 Energy = -39.8534662459 C 0.8005862 0.4375590 -0.0000006 H 1.3076641 0.6332704 0.9415914 H 1.3076631 0.6332702 -0.9415902 H -0.2172367 0.0554143 0.0000000 # 0 ZPE = 0.0293865 RI-BP86/TZVPP = -39.85530341837 H BP86/TZVPP scf=tight integral(grid=UltraFine) Energy = -0.4998413 # 0 RI-BP86/TZVP = -0.498578 scf=tight integral(grid=UltraFine) H QCISD/CC-pVTZ Energy = -0.4998098 # 0 ZPE = -0.498578 HF/CC-pVQZ = -0.4999456 (note one electron =>> no correlation) Methane QCISD/CC-pVTZ 5 Energy = -40.4320872 C 0.00000000 0.00000000 0.00000000 H 0.62805800 0.62805800 0.62805800 H -0.62805800 -0.62805800 0.62805800 H -0.62805800 0.62805800 -0.62805800 H 0.62805800 -0.62805800 -0.62805800 # 0 ZPE = 0.045047 CCSD/CC-pVTZ = -40.4318218 CCSD(T)/CC-pVTZ = -39.7609748 CCSD/CC-pVQZ = -40.443970402374 CCSD(T)/CC-pVQZ = -40.450888 CH3 QCISD/CC-pVTZ 3 Energy = -39.7564011 C 0.00000000 0.00000000 0.00000000 H 0.00000000 1.07791600 0.00000000 H 0.93350300 -0.53895800 0.00000000 H -0.93350300 -0.53895800 0.00000000 # 0 ZPE = 0.029891 CCSD/CC-pVTZ = -39.7562597 CCSD(T)/CC-pVTZ = -40.4380959 CCSD/CC-pVQZ = -39.7671709 CCSD(T)/CC-pVQZ = -39.7724485 CH2CH3 RI-BP86/TZVP 7 Energy = -79.1859639073 C -0.6828392 0.1231257 -0.1896248 H -0.2162299 0.8378171 -0.8677615 H -1.6297392 0.4085409 0.2676642 C -0.1253873 -1.2436670 -0.0184936 H -0.3998040 -1.9132521 -0.8598325 H 0.9764108 -1.2394192 0.0137935 H -0.4935561 -1.7273784 0.8980740 # 0 ZPE = 0.0586175 RI-BP86/TZVPP = -79.18966822254 H-CH2CH3 RI-BP86/TZVP 8 Energy = -79.8564242140 C 0.0000228 0.7653625 -0.0000014 H -0.4122619 1.1683452 0.9373251 H 1.0180814 1.1678703 -0.1117062 H -0.6057894 1.1681755 -0.8256821 C -0.0000257 -0.7653625 0.0000032 H 0.4123015 -1.1681368 -0.9373940 H 0.6057081 -1.1681810 0.8257388 H -1.0180054 -1.1680733 0.1116966 # 0 ZPE = 0.0730444 RI-BP86/TZVPP = -79.86003241219 CH(CH3)2 RI-BP86/TZVP 10 Energy = -118.5188529763 C -0.6624124 0.0780843 -0.1731755 H -1.5590988 0.3801041 0.3702730 C -0.1205889 -1.2943288 0.0254703 H -0.3828427 -1.9732095 -0.8130385 H 0.9833591 -1.2923338 0.0722986 H -0.4989016 -1.7582729 0.9471920 C -0.1346878 0.9605853 -1.2500889 H -0.5017601 1.9922277 -1.1599680 H 0.9697227 0.9904745 -1.2476965 H -0.4210024 0.6037283 -2.2616515 # 0 ZPE = 0.0866759 RI-BP86/TZVPP = -118.52440830496 H-CH(CH3)2 RI-BP86/TZVP 11 Energy = -119.1827419833 C -0.0000071 -0.0000118 -0.5776039 H 0.8805791 -0.0000158 -1.2411564 H -0.8804828 0.0000152 -1.2412973 C -0.0000034 -1.2777560 0.2688821 H 0.0000107 -2.1810027 -0.3589436 H 0.8877941 -1.3235997 0.9187662 H -0.8877646 -1.3236806 0.9188122 C -0.0000031 1.2777683 0.2688793 H 0.8871408 1.3230082 0.9197004 H 0.0012984 2.1809838 -0.3589861 H -0.8884135 1.3242848 0.9178756 # 0 ZPE = 0.1010503 RI-BP86/TZVPP = -119.18809071126 C(CH3)3 RI-BP86/TZVP 13 Energy = -157.8512696307 C 0.6289956 -0.3457542 0.0001323 C 0.7891230 0.3986489 1.2865174 H 0.3436850 1.4047059 1.2349018 H 0.3296387 -0.1383696 2.1314480 H 1.8584863 0.5442728 1.5541955 C 0.7871310 -1.8319401 0.0001523 H 0.3356709 -2.2920864 0.8930911 H 0.3352776 -2.2919898 -0.8926328 H 1.8566811 -2.1378230 -0.0001163 C 0.7887820 0.3981823 -1.2865581 H 0.3308242 -0.1396648 -2.1313199 H 0.3422086 1.4038123 -1.2355689 H 1.8586580 0.5463778 -1.5550623 # 0 ZPE = 0.1144548 RI-BP86/TZVPP = -157.85864303496 HC(CH3)3 RI-BP86/TZVP 14 Energy = -158.5099635582 C 0.0000218 0.0000555 0.3650365 H 0.0000084 0.0000622 1.4699753 C 1.4016881 0.4148518 -0.1046476 H 1.6656315 1.4204139 0.2563056 H 2.1704180 -0.2850971 0.2563519 H 1.4552862 0.4306625 -1.2055930 C -0.3415306 -1.4212707 -0.1046462 H 0.3978116 -2.1524986 0.2554582 H -1.3316966 -1.7374742 0.2571136 H -0.3556300 -1.4751674 -1.2054315 C -1.0601574 1.0063775 -0.1046505 H -2.0629430 0.7319636 0.2561678 H -0.8387026 2.0221702 0.2562751 H -1.1004446 1.0447966 -1.2054461 # 0 ZPE = 0.1284625 RI-BP86/TZVPP = -158.51700011467 Cp2ClTiOCH2CHCH3 RI-BP86/TZVP 32 Energy = -1890.3925068000 Ti 0.0215185 -0.0343297 0.4168183 C -0.1659006 2.3907168 0.6927297 C -0.5938431 1.8013021 1.9214671 C 1.2072231 2.1090796 0.5282670 H -0.8042158 2.9317938 0.0013786 C 0.5143886 1.1543065 2.5046773 H -1.6055633 1.8241795 2.3132659 C 1.6280811 1.3071255 1.6229192 H 1.8256925 2.3971152 -0.3163543 H 0.5169552 0.6149250 3.4468078 H 2.6324114 0.9261314 1.7824787 C 0.0638424 -2.4240681 -0.1663174 C 1.3442990 -2.0858757 0.3430197 C -0.8788658 -2.2786959 0.8817219 H -0.1661472 -2.6751771 -1.1964493 C 1.1920455 -1.7318560 1.7093018 H 2.2690898 -2.0566848 -0.2256885 C -0.1883727 -1.8451955 2.0422328 H -1.9500928 -2.4230442 0.7973929 H 1.9903590 -1.4407580 2.3849779 H -0.6380906 -1.6396364 3.0093330 Cl -2.2816254 0.2195073 -0.1695420 O 0.6366029 0.0592971 -1.3434317 C 0.5279510 1.0301438 -2.4034204 H -0.0683959 1.8975776 -2.0713262 H 1.5497718 1.3779773 -2.6482681 C -0.1105274 0.3865898 -3.5832172 H -1.1983205 0.2912047 -3.5668885 C 0.6714143 -0.4119818 -4.5631147 H 0.1320260 -0.5407471 -5.5131057 H 1.6517041 0.0464345 -4.7740612 H 0.8823985 -1.4310278 -4.1787614 # 0 ZPE = 0.2472755 RI-BP86/TZVPP = -1890.42698975279 Cp2ClTiOCH2CHCH3-H RI-BP86/TZVP 33 Energy = -1891.0578728660 Ti 0.0141838 -0.0001363 0.4784515 C -0.2517785 2.3873421 0.0216010 C -0.5853263 2.1936613 1.3968736 C 1.1192848 2.0908183 -0.1390118 H -0.9467207 2.6732610 -0.7612741 C 0.5778041 1.7745024 2.0750612 H -1.5733127 2.3141030 1.8291181 C 1.6333106 1.6731189 1.1171538 H 1.6766011 2.1131960 -1.0708066 H 0.6533992 1.5459664 3.1335586 H 2.6594489 1.3801352 1.3173980 C 0.1677900 -2.4530833 0.6080311 C 1.4531889 -1.9265124 0.8963417 C -0.7148115 -2.0478393 1.6390230 H -0.1102951 -2.9994565 -0.2869942 C 1.3658929 -1.2018193 2.1150008 H 2.3373820 -2.0264916 0.2736916 C 0.0202799 -1.2693596 2.5720104 H -1.7784209 -2.2539619 1.6827432 H 2.1860739 -0.6978261 2.6169954 H -0.3793592 -0.8103608 3.4718545 Cl -2.3331951 0.0053416 0.0605650 O 0.4162227 -0.4089015 -1.2895082 C 0.0698856 0.1432674 -2.5421115 H -1.0351268 0.1973559 -2.6033672 H 0.4478028 1.1816572 -2.6343785 C 0.6248477 -0.7060638 -3.6874739 C 0.2464594 -0.1404115 -5.0606044 H 0.6493013 -0.7640492 -5.8709461 H 0.6396648 0.8786902 -5.1997344 H 1.7204935 -0.7642024 -3.5872275 H -0.8457793 -0.0946987 -5.1882192 H 0.2409685 -1.7323336 -3.5789599 # 0 ZPE = 0.2612259 RI-BP86/TZVPP = -1891.09231898481 Cp2ClTiOCH2C(CH3)2 RI-BP86/TZVP 35 Energy = -1929.7261543370 Ti 0.0189905 -0.0315123 0.6239635 C -0.2411771 2.3946498 0.8538993 C -0.6288509 1.8178824 2.1016046 C 1.1378381 2.1548110 0.6725033 H -0.9067066 2.8981139 0.1601379 C 0.5089467 1.2177206 2.6782362 H -1.6344959 1.8150013 2.5098702 C 1.6025641 1.3889287 1.7747426 H 1.7341072 2.4497012 -0.1858236 H 0.5436988 0.6970182 3.6303536 H 2.6223909 1.0470041 1.9254129 C 0.1685984 -2.4249283 0.0691813 C 1.4400719 -2.0171575 0.5491960 C -0.7612091 -2.3091168 1.1317407 H -0.0672685 -2.7012634 -0.9531041 C 1.2959263 -1.6544060 1.9145743 H 2.3526538 -1.9533033 -0.0365209 C -0.0703784 -1.8280383 2.2746343 H -1.8258292 -2.5048120 1.0691921 H 2.0915855 -1.3166831 2.5714765 H -0.5115212 -1.6305453 3.2474942 Cl -2.3094234 0.1198376 0.1060955 O 0.5501690 0.0604380 -1.1621808 C 0.3155855 1.0167735 -2.2204801 H -0.6290903 1.5521089 -2.0177878 H 1.1454007 1.7498179 -2.2163712 C 0.2442039 0.3118382 -3.5316878 C 1.5069782 -0.0705643 -4.2299506 H 1.3617889 -0.1526775 -5.3191368 H 2.3177954 0.6483741 -4.0374506 H 1.8733263 -1.0608443 -3.8903840 C -1.0409423 -0.3112118 -3.9657408 H -1.0614150 -1.3977212 -3.7453873 H -1.9063308 0.1328425 -3.4552237 H -1.1853945 -0.2213549 -5.0561328 # 0 ZPE = 0.2743665 RI-BP86/TZVPP = -1929.76230262293 Cp2ClTiOCH2C(CH3)2-H RI-BP86/TZVP 36 Energy = -1930.3846147360 Ti 0.0082263 0.0004075 0.6651560 C -0.1976484 2.4339852 0.5156091 C -0.4610228 2.0822529 1.8745635 C 1.1508866 2.1209903 0.2382100 H -0.9253126 2.8337211 -0.1833952 C 0.7225535 1.5514408 2.4262624 H -1.4182876 2.1773615 2.3764377 C 1.7188135 1.5381842 1.4017711 H 1.6557933 2.2419932 -0.7157662 H 0.8502542 1.1942479 3.4436096 H 2.7439248 1.1951337 1.5046807 C 0.0705662 -2.4524695 0.5007962 C 1.3926310 -2.0083388 0.7607169 C -0.7273022 -2.1420832 1.6292695 H -0.2871865 -2.8824723 -0.4286770 C 1.4127178 -1.4294407 2.0576269 H 2.2318506 -2.0650654 0.0734023 C 0.0968629 -1.5045182 2.5937781 H -1.7936598 -2.3162133 1.7209421 H 2.2832103 -1.0153945 2.5570761 H -0.2260684 -1.1421860 3.5654783 Cl -2.3559282 0.1226595 0.3939788 O 0.3020014 -0.2010290 -1.1612165 C -0.0929094 0.5098459 -2.3135793 H -1.1975146 0.4461181 -2.3925339 H 0.1589848 1.5852499 -2.2225426 C 0.5584408 -0.0532558 -3.5872424 C 0.1614596 0.8114351 -4.7922748 H 0.6470045 0.4511207 -5.7107343 H 0.4495434 1.8647216 -4.6525659 H 1.6525124 0.0198014 -3.4504624 C 0.1936088 -1.5255519 -3.8065738 H 0.7020516 -1.9320056 -4.6937004 H 0.4789009 -2.1342203 -2.9381102 H -0.8919794 -1.6398181 -3.9585661 H -0.9272815 0.7798125 -4.9582469 # 0 ZPE = 0.2883723 RI-BP86/TZVPP = -1930.42070468227 3-exo Cyclizations TS 1 RI-BP86/TZVP 11 Energy = -156.5909786886 C -0.1662358 0.7307681 -0.7986275 H 0.4505483 1.4411814 -1.3591404 H -1.1805043 1.1150762 -0.6447714 C -0.0730971 -0.6915872 -1.2106067 H 0.7935309 -1.0644695 -1.7522161 H -0.9030002 -1.3697656 -1.0318890 C 0.4672619 0.1495179 0.4285895 C -0.2064035 -0.1532097 1.6008138 H 1.5552851 0.0650270 0.4103797 H 0.3106378 -0.6105726 2.4435602 H -1.2830000 0.0006299 1.6937378 # 1 ZPE = 0.0916105 RI-BP86/TZVPP = -156.5988873485 RI-MP2/TZVPP = -156.2261247968 RI-CC2/TZVPP = -156.2390535143 QCISD/cc-pVDZ = -156.0480153 CCSD/cc-pVTZ = -156.195527181222 CCSD/cc-pVQZ = -156.23797741 CCSD(T)/cc-pVTZ = -156.22856600 But-3enyl radical 2 RI-BP86/TZVP 11 Energy = -156.6037856185 C 0.6362456 -0.0924971 -0.5974571 H 0.9247504 0.5186865 -1.4691115 H 0.4392457 -1.1143815 -0.9650907 C 1.7392118 -0.0999649 0.4120314 H 2.4765011 0.7015183 0.4567460 H 1.7305874 -0.8308259 1.2211044 C -0.6459153 0.4600379 -0.0029921 C -1.7687352 -0.2421648 0.1820829 H -0.6050559 1.5072607 0.3151958 H -2.6558993 0.2063179 0.6322108 H -1.8430969 -1.2913794 -0.1155678 # 0 ZPE = 0.0918894 RI-BP86/TZVPP = -156.61096593824 RI-MP2/TZVPP = -156.2502978045 RI-CC2/TZVPP = -156.2573831936 QCISD/cc-pVDZ = -156.0699763 CCSD/cc-pVTZ = -156.219133272880 CCSD/cc-pVQZ = -156.26143952 CCSD(T)/cc-pVTZ = -156.24826149 Cyclopropylcarbinyl radical 3 RI-BP86/TZVP 11 Energy = -156.6015895905 C 0.9188269 -0.7478056 0.1240025 H 1.5776314 -1.2693451 -0.5711735 H 0.7453680 -1.2699051 1.0653336 C 0.9201506 0.7482129 0.1325645 C -0.2830403 0.0003362 -0.4765443 C -1.5722281 -0.0027358 0.1907723 H -2.4998317 0.0518740 -0.3759231 H -1.6353768 -0.0384900 1.2791072 H -0.3146286 0.0108573 -1.5677123 H 0.7453821 1.2613063 1.0783707 H 1.5755808 1.2774430 -0.5599904 # 0 ZPE = 0.0930059 RI-BP86/TZVPP = -156.60983817030 RI-MP2/TZVPP = -156.2523521455 RI-CC2/TZVPP = -156.2587418078 QCISD/cc-pVDZ = -156.0644407 CCSD/cc-pVTZ = -156.214637973050 CCSD/cc-pVQZ = -156.25707326 CCSD(T)/cc-pVTZ = -156.24392113 4a RI-BP86/TZVP 52 Energy = -2277.5991058460 Ti 0.0098370 -0.4214719 -2.1685200 C -0.1037187 1.2761536 -3.9303533 C 0.4819496 0.1120476 -4.5148529 C -1.4361520 0.9647871 -3.5809210 H 0.4079469 2.2189219 -3.7624344 C -0.4883609 -0.9105689 -4.5187418 H 1.5073406 0.0268884 -4.8596612 C -1.6716600 -0.3982812 -3.9027785 H -2.1460237 1.6285351 -3.0962191 H -0.3532164 -1.9180493 -4.9002870 H -2.6049926 -0.9339667 -3.7543921 C 0.2159134 -1.8677261 -0.1915358 C -1.0563488 -2.1104276 -0.7719364 C 1.2053961 -2.2960374 -1.1104301 H 0.3993504 -1.3712612 0.7558636 C -0.8514942 -2.6922886 -2.0509447 H -2.0163841 -1.8524755 -0.3349011 C 0.5522897 -2.8002340 -2.2652840 H 2.2776276 -2.2049434 -0.9767708 H -1.6288243 -3.0118990 -2.7380348 H 1.0415447 -3.1990471 -3.1493381 Cl 2.2322599 0.4421244 -1.9730821 O -0.7047971 0.6927353 -0.8502772 C -0.7771707 2.1091025 -0.6384401 H -0.5312673 2.6495303 -1.5742665 H -1.8186593 2.3635421 -0.3746076 C 0.1821278 2.5120336 0.4261534 C -0.1756057 2.9484648 1.8305365 C -1.4417692 3.8310611 1.8775924 H -2.3301156 3.2971457 1.5104235 H -1.6473514 4.1391792 2.9132902 H -1.3069546 4.7357230 1.2654051 C 1.0070370 3.7282254 2.4302875 H 0.8179248 3.9819021 3.4838988 H 1.9422801 3.1525569 2.3737401 H 1.1590288 4.6631496 1.8721483 C -0.4522190 1.6381519 2.5539945 H -1.3712177 1.1419906 2.2246280 C 0.3258639 1.0452833 3.4846649 H 1.2438323 1.5522830 3.7977896 H 1.2231024 2.2282998 0.2463535 C 0.0801240 -0.2333274 4.1598568 C 0.9988083 -0.6750433 5.1356876 C -1.0353952 -1.0572987 3.8920457 C 0.8172761 -1.8820071 5.8129339 H 1.8698861 -0.0542008 5.3591095 C -1.2178178 -2.2616535 4.5685245 H -1.7688602 -0.7521925 3.1437052 C -0.2933143 -2.6833143 5.5331372 H 1.5464852 -2.1980125 6.5613035 H -2.0876593 -2.8812648 4.3417141 H -0.4391424 -3.6278463 6.0596303 # 0 ZPE = 0.4129742 RI-BP86/TZVPP = -2277.65171210806 cis 5a RI-BP86/TZVP 52 Energy = -2277.5959889060 Ti 0.0421666 -0.3884054 2.0355946 C 0.7100190 1.5154292 3.4159260 C 0.0367105 0.6008409 4.2786856 C 1.9031456 0.8977247 2.9727870 H 0.3462437 2.4991886 3.1352157 C 0.8027335 -0.5804762 4.3500132 H -0.9224132 0.7728849 4.7549792 C 1.9510100 -0.4119183 3.5146625 H 2.6330225 1.3226323 2.2898060 H 0.5551319 -1.4678935 4.9247023 H 2.7446532 -1.1358768 3.3566977 C -0.4647384 -2.0829191 0.3057721 C 0.7750867 -2.4201418 0.9098569 C -1.4741559 -2.1894642 1.2889123 H -0.5941790 -1.7205482 -0.7090860 C 0.5204754 -2.7669977 2.2659664 H 1.7455829 -2.4070346 0.4217629 C -0.8693463 -2.6047548 2.5088388 H -2.5216732 -1.9436965 1.1555067 H 1.2592986 -3.1040765 2.9861647 H -1.3838601 -2.7648091 3.4521822 Cl -2.1103559 0.6770128 2.1025434 O 0.6126775 0.4572260 0.4822444 C 0.9275749 1.7519466 -0.0005836 H 1.2141498 2.4201894 0.8407092 H 1.8122162 1.6701310 -0.6574019 C -0.2291565 2.3508463 -0.7236014 C -0.1694851 3.1060753 -2.0179973 C 1.1581818 3.7778577 -2.3701306 H 2.0250801 3.1189587 -2.2311254 H 1.1496266 4.1008839 -3.4217135 H 1.3094540 4.6664640 -1.7396125 C -1.3365035 4.0838889 -2.1898558 H -1.3880063 4.4450580 -3.2279533 H -2.2948748 3.6026303 -1.9465621 H -1.2142092 4.9512110 -1.5234720 C -0.4307449 1.7639759 -2.6539386 H -1.4818135 1.4675163 -2.6605100 C 0.5054620 0.9366589 -3.2450953 H 1.5364298 1.2921403 -3.3283679 H -1.2055298 2.2156826 -0.2536215 C 0.2646313 -0.3801354 -3.7976624 C 1.3163405 -1.0498148 -4.4726333 C -0.9805306 -1.0538739 -3.7088811 C 1.1368072 -2.3138387 -5.0292200 H 2.2863613 -0.5530742 -4.5566833 C -1.1568344 -2.3165053 -4.2684686 H -1.8165981 -0.5819371 -3.1897769 C -0.1023470 -2.9586348 -4.9322111 H 1.9678366 -2.8017348 -5.5425327 H -2.1264007 -2.8115887 -4.1833329 H -0.2456902 -3.9490823 -5.3667676 # 1 ZPE = 0.4123843 RI-BP86/TZVPP = -2277.64920844621 trans 5a RI-BP86/TZVP 52 Energy = -2277.5956803000 Ti 0.0109817 -0.3904075 -2.0895586 C -0.1148125 1.4508230 -3.7053485 C 0.4988634 0.3507784 -4.3786703 C -1.4438132 1.0872959 -3.3979892 H 0.3777388 2.3847269 -3.4529143 C -0.4508543 -0.6855083 -4.4791079 H 1.5291521 0.3141936 -4.7174658 C -1.6498589 -0.2487628 -3.8352552 H -2.1709345 1.6948828 -2.8674902 H -0.2923427 -1.6548944 -4.9417733 H -2.5739817 -0.8121233 -3.7437124 C 0.1947357 -1.9948558 -0.2356631 C -1.0501055 -2.2182897 -0.8802336 C 1.2257201 -2.3143508 -1.1521807 H 0.3297668 -1.5816737 0.7586676 C -0.7860907 -2.6852092 -2.1952260 H -2.0310649 -2.0286523 -0.4543921 C 0.6259581 -2.7348475 -2.3687876 H 2.2899506 -2.2075864 -0.9733991 H -1.5306970 -2.9666008 -2.9333222 H 1.1558007 -3.0403976 -3.2666647 Cl 2.2151755 0.4957293 -1.8038070 O -0.7320040 0.5987098 -0.6889459 C -0.8068878 1.9828155 -0.3582682 H -0.5621331 2.6039863 -1.2459728 H -1.8494993 2.2212380 -0.0803587 C 0.1424439 2.3229854 0.7373039 C -0.1680325 3.0850658 1.9916464 C -1.3822170 4.0174270 1.9527143 H -2.2897879 3.5042425 1.6058006 H -1.5890767 4.4057333 2.9611130 H -1.1943900 4.8726487 1.2856239 C 1.0528643 3.8071971 2.5646191 H 0.8757674 4.1005215 3.6103878 H 1.9544690 3.1803259 2.5295783 H 1.2589501 4.7152681 1.9793039 C -0.4651252 1.7327568 2.5870151 H -1.4636653 1.3535847 2.3550478 C 0.3632189 0.9829127 3.3989659 H 1.3253649 1.4107345 3.6943228 H 1.1671034 1.9707961 0.6074470 C 0.0861113 -0.3351015 3.9313628 C 0.9987323 -0.9148008 4.8486629 C -1.0640460 -1.0937629 3.5949952 C 0.7730755 -2.1712016 5.4051473 H 1.8957364 -0.3535535 5.1222962 C -1.2863580 -2.3491925 4.1540335 H -1.7859876 -0.6952698 2.8800405 C -0.3733231 -2.8991639 5.0642097 H 1.4957478 -2.5883292 6.1092869 H -2.1801388 -2.9115414 3.8754549 H -0.5526696 -3.8838485 5.4984332 # 1 ZPE = 0.4122362 RI-BP86/TZVPP = -2277.64883666866 cis 6a RI-BP86/TZVP 52 Energy = -2277.6104745820 Ti 0.0049959 -0.3851854 2.2376288 C 0.8701973 1.5499612 3.4575374 C 0.2413371 0.7042857 4.4207835 C 1.9897295 0.8626588 2.9387548 H 0.5189216 2.5336471 3.1619675 C 0.9683048 -0.5017885 4.4854512 H -0.6629902 0.9404021 4.9720584 C 2.0367261 -0.4235083 3.5387500 H 2.6662188 1.2240777 2.1698994 H 0.7435189 -1.3504202 5.1244423 H 2.7842174 -1.1873558 3.3465292 C -0.8973481 -2.1112844 0.7308775 C 0.4036553 -2.5174611 1.1252673 C -1.7225812 -2.1050131 1.8811251 H -1.1848415 -1.7844628 -0.2628716 C 0.3787350 -2.7722032 2.5226196 H 1.2723384 -2.5851724 0.4769506 C -0.9376172 -2.5071157 2.9946905 H -2.7614067 -1.7964592 1.9168641 H 1.2136894 -3.1230292 3.1214674 H -1.2855825 -2.5931351 4.0201305 Cl -2.0158002 0.8974915 2.3224547 O 0.5292383 0.2741755 0.5804552 C 0.8357455 1.5284080 0.0025977 H 0.9654940 2.3084180 0.7768737 H 1.7957265 1.4367590 -0.5354263 C -0.2858609 1.9508885 -0.9208479 C -0.1156104 2.9255683 -2.0578800 C 1.2439280 3.5069932 -2.4008336 H 2.0725836 2.8111675 -2.2230819 H 1.2793021 3.7954067 -3.4628285 H 1.4333208 4.4134619 -1.8036993 C -1.2625024 3.8870706 -2.3168297 H -1.2903543 4.1919035 -3.3749836 H -2.2324885 3.4343509 -2.0657587 H -1.1523803 4.7988011 -1.7070714 C -0.4066903 1.4266686 -2.3667945 H -1.4388087 1.2526220 -2.6769260 C 0.5790219 0.5412837 -2.9666988 H 1.6091893 0.6035645 -2.6086857 H -1.2405055 2.0050175 -0.3910402 C 0.3333474 -0.4207484 -3.9819314 C 1.4117045 -1.2297081 -4.4597701 C -0.9473687 -0.6447947 -4.5746693 C 1.2229776 -2.1860137 -5.4474737 H 2.4050350 -1.0810517 -4.0284277 C -1.1248719 -1.6059252 -5.5621641 H -1.8040431 -0.0523065 -4.2514428 C -0.0482915 -2.3868568 -6.0104716 H 2.0696259 -2.7854499 -5.7885198 H -2.1163622 -1.7545864 -5.9952038 H -0.1967429 -3.1391495 -6.7863085 # 0 ZPE = 0.4144639 RI-BP86/TZVPP = -2277.66417135466 trans 6a RI-BP86/TZVP 52 Energy = -2277.6122015530 Ti -0.0334522 -0.3877599 -2.3062283 C -0.1656659 1.6600653 -3.6389665 C 0.4074263 0.6576861 -4.4793591 C -1.4938399 1.2787467 -3.3495014 H 0.3515946 2.5397245 -3.2692134 C -0.5644553 -0.3398012 -4.6960334 H 1.4272093 0.6535770 -4.8499672 C -1.7379632 0.0222445 -3.9649549 H -2.1932347 1.8163433 -2.7158504 H -0.4375894 -1.2372364 -5.2936995 H -2.6700364 -0.5338416 -3.9264403 C 0.1486593 -2.2352450 -0.6886831 C -1.1193504 -2.3341674 -1.3179684 C 1.1441006 -2.4570215 -1.6715891 H 0.3247226 -1.9579936 0.3454842 C -0.9058047 -2.6259232 -2.6918929 H -2.0814122 -2.1754761 -0.8394771 C 0.4985812 -2.6925971 -2.9145907 H 2.2156218 -2.4049772 -1.5137702 H -1.6794081 -2.7861967 -3.4367269 H 0.9938463 -2.8867510 -3.8614471 Cl 2.2095448 0.3852040 -1.9833714 O -0.6975086 0.4200612 -0.7677459 C -0.7899359 1.7259032 -0.2327655 H -0.5296771 2.4896303 -0.9909105 H -1.8363910 1.9037545 0.0765754 C 0.1497197 1.8590235 0.9466962 C -0.0116780 2.8799341 2.0441592 C -1.2228191 3.7957659 2.0838303 H -2.1411655 3.2978699 1.7449444 H -1.3986717 4.1515491 3.1110899 H -1.0659353 4.6831962 1.4487446 C 1.2462467 3.5271365 2.5939461 H 1.1168799 3.8041717 3.6518846 H 2.1198614 2.8665002 2.5220412 H 1.4779548 4.4458045 2.0313855 C -0.2733284 1.3719192 2.3378447 H -1.3403858 1.1485233 2.4160243 C 0.6068865 0.5486848 3.1538875 H 1.6821213 0.6324279 2.9728435 H 1.1836947 1.6263006 0.6774558 C 0.2056236 -0.3741770 4.1556745 C 1.1952020 -1.1465633 4.8399198 C -1.1540178 -0.5898417 4.5378229 C 0.8507547 -2.0656479 5.8207343 H 2.2449275 -1.0042032 4.5717137 C -1.4876335 -1.5117853 5.5226145 H -1.9478325 -0.0189305 4.0542816 C -0.4950087 -2.2607244 6.1737565 H 1.6330541 -2.6401545 6.3209883 H -2.5360391 -1.6530081 5.7940703 H -0.7649872 -2.9828910 6.9455172 # 0 ZPE = 0.4141370 RI-BP86/TZVPP = -2277.66578193843 4b RI-BP86/TZVP 46 Energy = -2123.8926192370 Ti -0.0183941 -0.1383747 -1.6129002 C 0.1702228 2.0507359 -2.6971077 C 0.6075258 1.0791350 -3.6481657 C -1.2039327 1.8357509 -2.4540402 H 0.8029886 2.7977233 -2.2281776 C -0.4954157 0.2681816 -3.9829142 H 1.6225826 0.9694999 -4.0160377 C -1.6162386 0.7077475 -3.2128400 H -1.8294203 2.3933951 -1.7633752 H -0.4887308 -0.5619266 -4.6827444 H -2.6189864 0.2916781 -3.2394200 C -0.1139126 -2.1762576 -0.2410614 C -1.3699851 -2.0310017 -0.8865267 C 0.8669122 -2.4037744 -1.2367536 H 0.0756372 -2.0518831 0.8202977 C -1.1641037 -2.1772572 -2.2837482 H -2.3144959 -1.8053670 -0.4002127 C 0.2250859 -2.3983029 -2.5030980 H 1.9324163 -2.5105429 -1.0658659 H -1.9336005 -2.1388445 -3.0486672 H 0.7124697 -2.5392850 -3.4636034 Cl 2.2854218 0.2974274 -1.1506877 O -0.6312093 0.5540781 0.0109882 C -0.4996968 1.8164067 0.6823435 H -0.0399035 2.5628387 0.0063379 H -1.5111447 2.1758392 0.9395357 C 0.3595235 1.6604381 1.8880338 C -0.1147090 1.6167030 3.3248131 C -1.3116366 2.5541885 3.5912637 H -2.1950861 2.2727854 3.0003141 H -1.5963356 2.5075284 4.6524229 H -1.0510755 3.5953723 3.3468319 C 1.0508837 2.0041664 4.2520947 H 0.7700646 1.8814268 5.3088523 H 1.9433741 1.3921716 4.0575447 H 1.3260808 3.0557066 4.0881048 C -0.5579758 0.1737711 3.5066770 H -1.4706562 -0.0884866 2.9586967 C 0.0683627 -0.7978994 4.2105955 H 0.9866338 -0.5675748 4.7601707 H 1.3757410 1.3042777 1.6955119 C -0.4140510 -2.1615641 4.3028907 C 0.1819167 -3.1414992 5.0111691 H -1.3340852 -2.3898765 3.7523550 H -0.2271712 -4.1513465 5.0464182 H 1.0993536 -2.9589631 5.5756209 # 0 ZPE = 0.3668132 RI-BP86/TZVPP = -2123.93758903564 cis 5b RI-BP86/TZVP 46 Energy = -2123.8895622710 Ti 0.0592394 -0.0684977 1.5236112 C 0.7552481 2.2314370 1.9824244 C 0.0033731 1.8057430 3.1145445 C 1.9329932 1.4469025 1.9212137 H 0.4554746 3.0070573 1.2837687 C 0.7004373 0.7481215 3.7344912 H -0.9635569 2.1959507 3.4126950 C 1.8927699 0.5072760 2.9822311 H 2.7094324 1.5096108 1.1637616 H 0.3811340 0.2086923 4.6212901 H 2.6526620 -0.2367518 3.2010879 C -0.1877512 -2.3670473 0.6138036 C 0.9041717 -2.3489926 1.5220898 C -1.3638275 -2.0838258 1.3379029 H -0.1107549 -2.4664531 -0.4642765 C 0.3820369 -2.1111981 2.8275724 H 1.9485245 -2.5107615 1.2683130 C -1.0152279 -1.9186747 2.7127669 H -2.3567367 -1.9593278 0.9200113 H 0.9581084 -2.0803585 3.7470823 H -1.7035474 -1.6778027 3.5180380 Cl -2.1113554 0.8769711 1.1478657 O 0.6514197 0.0987212 -0.2246009 C 0.9980157 1.0686639 -1.1980146 H 1.3498288 1.9994901 -0.7015521 H 1.8504902 0.6810858 -1.7836520 C -0.1616383 1.3915495 -2.0747194 C -0.1435447 1.4833282 -3.5721797 C 1.1966152 1.8112590 -4.2322145 H 2.0265847 1.2037653 -3.8481769 H 1.1334051 1.6388183 -5.3167932 H 1.4502354 2.8686574 -4.0661876 C -1.2561711 2.3810162 -4.1239627 H -1.3579478 2.2458425 -5.2113330 H -2.2235094 2.1446463 -3.6572178 H -1.0324760 3.4396939 -3.9224576 C -0.5307815 0.0283259 -3.5390156 H -1.5972735 -0.1606731 -3.3863087 C 0.3011697 -1.0662786 -3.7067349 H 1.3626470 -0.9124701 -3.9245139 H -1.1158582 1.5430565 -1.5658125 C -0.1553179 -2.4202363 -3.6298027 C 0.6167458 -3.5237135 -3.8144358 H -1.2213937 -2.5613668 -3.4139430 H 0.1988299 -4.5282273 -3.7529654 H 1.6833332 -3.4418336 -4.0357471 # 1 ZPE = 0.3657661 RI-BP86/TZVPP = -2123.93512075914 trans 5b RI-BP86/TZVP 46 Energy = -2123.8895634110 Ti -0.0113122 -0.0746101 -1.5639059 C 0.1730606 2.1943916 -2.4779187 C 0.6029596 1.2965508 -3.5033825 C -1.1990732 1.9635519 -2.2427561 H 0.8101863 2.9015955 -1.9564901 C -0.5052370 0.5172043 -3.8929536 H 1.6158316 1.2128722 -3.8840685 C -1.6189196 0.8961651 -3.0822819 H -1.8190251 2.4684201 -1.5077373 H -0.5059700 -0.2568579 -4.6540704 H -2.6227570 0.4847605 -3.1340101 C 0.0060602 -2.2294111 -0.3883109 C -1.2844131 -2.0614689 -0.9532123 C 0.9379044 -2.3408477 -1.4519518 H 0.2463207 -2.2030588 0.6698114 C -1.1502732 -2.0677452 -2.3663176 H -2.2053748 -1.9021541 -0.4006398 C 0.2303995 -2.2357745 -2.6767404 H 2.0129041 -2.4368270 -1.3457426 H -1.9599032 -1.9748054 -3.0836696 H 0.6686530 -2.2786711 -3.6694646 Cl 2.2773448 0.3741815 -1.0327229 O -0.6498277 0.4646037 0.1047476 C -0.5222674 1.6423915 0.9029896 H -0.0329484 2.4475552 0.3168141 H -1.5335307 1.9994871 1.1662907 C 0.3006896 1.3787034 2.1143091 C -0.1129847 1.5615298 3.5460869 C -1.2275249 2.5766365 3.8163346 H -2.1194452 2.3882635 3.2023566 H -1.5364300 2.5215349 4.8706955 H -0.8787800 3.6002259 3.6109653 C 1.0753090 1.7968771 4.4807649 H 0.7809805 1.6426812 5.5299760 H 1.9130579 1.1225550 4.2558237 H 1.4409394 2.8282318 4.3701576 C -0.6044414 0.1408066 3.4673380 H -1.5959449 0.0243218 3.0186013 C 0.0412855 -1.0022847 3.9038823 H 1.0146160 -0.9171103 4.3967807 H 1.2952363 0.9661907 1.9352430 C -0.5008259 -2.3183216 3.7557830 C 0.0875209 -3.4641744 4.1893229 H -1.4757853 -2.3894443 3.2586436 H -0.3872675 -4.4355377 4.0520076 H 1.0577043 -3.4516262 4.6914226 # 1 ZPE = 0.3658009 RI-BP86/TZVPP = -2123.93502057163 cis 6b RI-BP86/TZVP 46 Energy = -2123.9055552110 Ti 0.0060292 -0.0623716 1.6068212 C 1.1279770 2.0713926 2.0276124 C 0.5774367 1.6414606 3.2727836 C 2.1325377 1.1515053 1.6547882 H 0.7999335 2.9379342 1.4618047 C 1.2366901 0.4561349 3.6571210 H -0.2353601 2.1260636 3.8036583 C 2.1801143 0.1258005 2.6356600 H 2.7275881 1.1829193 0.7470801 H 1.0452527 -0.1175935 4.5587383 H 2.8511549 -0.7278476 2.6299537 C -1.1772938 -2.0882265 0.8550572 C 0.1365043 -2.4687883 1.2318088 C -1.8510993 -1.6299913 2.0128215 H -1.5663236 -2.0721977 -0.1575962 C 0.2695596 -2.2545831 2.6294645 H 0.9122812 -2.8250114 0.5605075 C -0.9587457 -1.7240502 3.1132140 H -2.8572255 -1.2270225 2.0451054 H 1.1497232 -2.4726565 3.2264305 H -1.1813513 -1.4404576 4.1380611 Cl -1.9103094 1.3631449 1.4660322 O 0.3692025 -0.0349095 -0.2165126 C 0.6977227 0.9219007 -1.2050501 H 0.8334512 1.9264727 -0.7609824 H 1.6587625 0.6315816 -1.6652814 C -0.4058057 0.9990057 -2.2360959 C -0.1942302 1.4909811 -3.6470525 C 1.1855769 1.8752137 -4.1518302 H 1.9920889 1.2691516 -3.7210493 H 1.2371297 1.7574916 -5.2454678 H 1.3989445 2.9308969 -3.9204967 C -1.3078587 2.3216356 -4.2605364 H -1.3137932 2.2237761 -5.3578524 H -2.2941732 2.0134732 -3.8853050 H -1.1770910 3.3895178 -4.0194968 C -0.5240591 -0.0056714 -3.3983041 H -1.5545323 -0.2713460 -3.6515479 C 0.4328968 -1.0827947 -3.6267973 H 1.4745057 -0.9402902 -3.3243635 H -1.3639371 1.2683279 -1.7830204 C 0.0899478 -2.3038534 -4.2138956 C 0.9546469 -3.3561139 -4.4534144 H -0.9588353 -2.4325319 -4.5083417 H 0.6096016 -4.2796012 -4.9165041 H 2.0116388 -3.2933769 -4.1872238 # 0 ZPE = 0.3677253 RI-BP86/TZVPP = -2123.951603385 trans 6b RI-BP86/TZVP 46 Energy = -2123.9072760440 Ti -0.0267147 -0.0984681 -1.6360761 C 0.2848670 2.2556565 -2.2312403 C 0.8100440 1.4840369 -3.3120849 C -1.1085300 2.0322458 -2.1729746 H 0.8705911 2.8760268 -1.5601396 C -0.2577374 0.7832625 -3.9084293 H 1.8560406 1.4243967 -3.5944184 C -1.4487273 1.0916254 -3.1807393 H -1.7975723 2.4564150 -1.4484500 H -0.1857286 0.1100906 -4.7572705 H -2.4463699 0.7169468 -3.3897077 C -0.2968299 -2.3636094 -0.7050150 C -1.4833368 -2.0449740 -1.4152235 C 0.7671147 -2.4312552 -1.6374706 H -0.2054847 -2.4557698 0.3723888 C -1.1518564 -1.9235205 -2.7911591 H -2.4645079 -1.8846396 -0.9773617 C 0.2459428 -2.1537493 -2.9290815 H 1.8094634 -2.6119044 -1.3999707 H -1.8464281 -1.7091339 -3.5975191 H 0.8169424 -2.1240052 -3.8526418 Cl 2.2519455 0.1317866 -0.9330384 O -0.7473758 0.2875543 0.0333491 C -0.7382345 1.3629949 0.9528009 H -0.3146890 2.2777185 0.4948219 H -1.7823741 1.5843538 1.2400355 C 0.0849402 0.9912814 2.1662338 C -0.0728897 1.6338999 3.5230812 C -1.1767939 2.6461139 3.7800223 H -2.1061344 2.4043118 3.2464731 H -1.4141974 2.6856450 4.8546750 H -0.8640141 3.6575037 3.4722955 C 1.1878501 1.9094072 4.3220679 H 0.9881461 1.8609371 5.4041914 H 1.9896754 1.1953197 4.0937428 H 1.5689820 2.9180592 4.0955328 C -0.5230115 0.1633171 3.3037830 H -1.6116754 0.0581863 3.2502872 C 0.1661735 -0.9891655 3.8737456 H 1.2606197 -0.9907359 3.8648473 H 1.1089355 0.7141409 1.9007315 C -0.4888898 -2.0966562 4.4175474 C 0.1248396 -3.2127566 4.9563854 H -1.5856415 -2.0746731 4.4110793 H -0.4562230 -4.0404844 5.3609777 H 1.2126128 -3.2990845 4.9926880 # 0 ZPE = 0.3675736 RI-BP86/TZVPP = -2123.95318589456 7a RI-BP86/TZVP 45 Energy = -2235.1329038070 Ti -0.0199040 -0.1441093 -1.7273102 C 0.5463342 1.9392136 -2.8841867 C 1.0621467 0.8731518 -3.6803736 C -0.8637229 1.8433616 -2.8887895 H 1.1460512 2.6715008 -2.3524523 C -0.0273475 0.1199118 -4.1626764 H 2.1132783 0.6620146 -3.8470850 C -1.2272794 0.6993465 -3.6454271 H -1.5555089 2.4939799 -2.3621045 H 0.0348432 -0.7573735 -4.7993736 H -2.2412746 0.3599069 -3.8355964 C -0.6370989 -2.0416621 -0.2644891 C -1.7070312 -1.8140483 -1.1693649 C 0.4911636 -2.4459028 -1.0171775 H -0.6667165 -1.8862473 0.8102460 C -1.2419977 -2.0985538 -2.4815145 H -2.7009257 -1.4644376 -0.9045940 C 0.1264709 -2.4763850 -2.3908844 H 1.4788891 -2.6513612 -0.6197007 H -1.8321243 -2.0494680 -3.3911795 H 0.7797175 -2.7417940 -3.2173286 Cl 2.2373458 0.0488366 -0.9542461 O -0.7765942 0.7514887 -0.2643390 C -0.6740072 2.0585062 0.3094289 H -0.2531584 2.7753650 -0.4225312 H -1.6919220 2.4013992 0.5619655 C 0.2151784 2.0245557 1.5053689 C -0.2344527 2.0002666 2.9512367 C -1.5595434 2.7522863 3.1916156 H -2.3948327 2.3060758 2.6339313 H -1.8203069 2.7216213 4.2592107 H -1.4644780 3.8060807 2.8897279 C 0.8709977 2.5925616 3.8431823 H 0.6219912 2.4725355 4.9081491 H 1.8414353 2.1108779 3.6572453 H 0.9847936 3.6658102 3.6352334 C -0.4472130 0.5170824 3.1748961 H -1.2940021 0.0814385 2.6342962 C 0.3194311 -0.3170130 3.9069042 H 1.1754452 0.0282066 4.4868717 C 0.0137352 -1.7551595 3.9611800 O -0.8436182 -2.3482666 3.3192135 O 0.8297670 -2.4067908 4.8538491 H 1.2532203 1.7367575 1.3154808 H 0.5585532 -3.3475530 4.8195072 # 0 ZPE = 0.3494846 RI-BP86/TZVPP = -2235.18447058294 cis 8a RI-BP86/TZVP 45 Energy = -2235.1303595450 Ti 0.0064926 -0.0675514 1.6868236 C 0.9202181 2.0559714 2.4947945 C 0.2519090 1.4486664 3.6002617 C 2.0227785 1.2414664 2.1517544 H 0.6083164 2.9692323 1.9974357 C 0.9344749 0.2591925 3.9254665 H -0.6494766 1.8218449 4.0748821 C 2.0174529 0.1064481 3.0045734 H 2.7220411 1.4142409 1.3389259 H 0.6712474 -0.4294972 4.7223822 H 2.7388766 -0.7051086 2.9868289 C -0.8301212 -2.0762869 0.5105267 C 0.4223620 -2.3927744 1.1001134 C -1.7439984 -1.7975645 1.5529398 H -1.0284883 -1.9959499 -0.5546016 C 0.2714512 -2.3334940 2.5126926 H 1.3386413 -2.6211217 0.5628927 C -1.0668439 -1.9469172 2.7953546 H -2.7723792 -1.4774025 1.4276726 H 1.0405522 -2.5566873 3.2457254 H -1.5009492 -1.7926749 3.7794602 Cl -1.9915550 1.2412436 1.5035082 O 0.5752236 0.2368502 -0.0652794 C 0.8908737 1.3418897 -0.8901268 H 1.0900477 2.2515440 -0.2826300 H 1.8186730 1.1154825 -1.4445291 C -0.2421676 1.6331414 -1.8151904 C -0.1573025 1.8712040 -3.2936703 C 1.1720106 2.3920429 -3.8404342 H 2.0411934 1.8490579 -3.4473668 H 1.1887890 2.2989833 -4.9361684 H 1.2949293 3.4543864 -3.5840778 C -1.3395872 2.6796576 -3.8377680 H -1.3647388 2.6310761 -4.9363751 H -2.2947151 2.2921645 -3.4559541 H -1.2541378 3.7343423 -3.5368228 C -0.3756841 0.3836678 -3.3733159 H -1.4084975 0.0406628 -3.2721248 C 0.5875827 -0.5812755 -3.5752720 H 1.6283087 -0.3325174 -3.7821278 C 0.2396333 -1.9933191 -3.5214840 O -0.8506646 -2.4749335 -3.2226177 O 1.3121501 -2.7971289 -3.8562096 H -1.2321289 1.6384059 -1.3536107 H 0.9721595 -3.7133267 -3.7966640 # 1 ZPE = 0.3487152 RI-BP86/TZVPP = -2235.18256191246 trans 8a RI-BP86/TZVP 45 Energy = -2235.1287535880 Ti 2.1297235 -0.1081275 -0.0644856 C 1.7280698 -2.3073668 0.9345030 C 3.0925379 -2.2867161 0.5128953 C 1.5779529 -1.3594882 1.9692492 H 0.9454258 -2.9232605 0.5034329 C 3.7748813 -1.3238047 1.2844196 H 3.5147883 -2.8867557 -0.2867943 C 2.8291831 -0.7154048 2.1662421 H 0.6568546 -1.1179152 2.4917677 H 4.8288113 -1.0736966 1.2095728 H 3.0371412 0.0580423 2.8997230 C 2.2091808 2.0552903 -1.2261958 C 2.5074250 2.2934053 0.1405058 C 3.2485591 1.2609176 -1.7711047 H 1.3061607 2.3612525 -1.7439594 C 3.7357950 1.6473170 0.4398370 H 1.8840365 2.8365254 0.8446160 C 4.1925797 1.0004665 -0.7433695 H 3.2906699 0.8780917 -2.7848376 H 4.2442890 1.6571674 1.3988083 H 5.1017550 0.4156553 -0.8492215 Cl 1.6311802 -1.3172484 -2.0521222 C -0.8879380 -0.2583881 0.1323514 H -1.0851960 -0.6955977 1.1290817 H -0.8144144 -1.0875494 -0.5937676 O 0.3519102 0.4564956 0.1472111 C -1.9630480 0.6946513 -0.2765251 C -2.8217227 1.5059987 0.6444169 C -3.8078020 0.3646340 0.5380463 H -2.1013182 0.8648279 -1.3459752 H -3.6060614 -0.4897893 1.1886527 C -4.9180242 0.3099303 -0.2695976 C -2.2903421 1.7068616 2.0674270 H -2.0046012 0.7568006 2.5385353 H -1.4073967 2.3614615 2.0578119 H -3.0650531 2.1710601 2.6948480 C -3.2852759 2.8300351 0.0330170 H -4.1302040 3.2470437 0.6003496 H -2.4611214 3.5575722 0.0530173 H -3.5989693 2.7122613 -1.0132709 H -5.2129811 1.1494803 -0.8984974 C -5.8067804 -0.8415973 -0.3678648 O -6.8183038 -0.8840463 -1.0596358 O -5.4186829 -1.9175252 0.4064183 H -6.1017451 -2.6000984 0.2482584 # 1 ZPE = 0.3487005 RI-BP86/TZVPP = -2235.18073121829 cis 9a RI-BP86/TZVP 45 Energy = -2235.1405703030 Ti 0.0011367 -0.1185943 1.8147830 C 1.0606809 1.9830887 2.4843972 C 0.4882800 1.4154313 3.6628934 C 2.0956063 1.1272766 2.0468102 H 0.7278169 2.8973512 2.0031439 C 1.1646163 0.2101171 3.9410148 H -0.3484583 1.8260345 4.2183801 C 2.1417327 0.0065496 2.9176738 H 2.7124546 1.2647214 1.1637389 H 0.9640756 -0.4571508 4.7734281 H 2.8332847 -0.8273778 2.8436738 C -1.1130974 -2.0756160 0.8190950 C 0.2009748 -2.4642853 1.1873805 C -1.8255040 -1.7603657 2.0016543 H -1.4813090 -1.9637785 -0.1954865 C 0.2959470 -2.3987498 2.6028994 H 1.0011749 -2.7300372 0.5027238 C -0.9567892 -1.9509971 3.1086096 H -2.8424749 -1.3874251 2.0502664 H 1.1669495 -2.6601159 3.1960083 H -1.2107368 -1.7857836 4.1519285 Cl -1.9413938 1.2747291 1.7672692 O 0.4041686 0.1126706 0.0095651 C 0.7007957 1.1877445 -0.8552416 H 0.7623175 2.1458507 -0.3037158 H 1.6874648 1.0100762 -1.3184419 C -0.3865642 1.3160314 -1.8998197 C -0.1861852 1.9520473 -3.2405787 C 1.1730119 2.4635368 -3.6812014 H 2.0105916 1.8776172 -3.2840044 H 1.2494172 2.4490568 -4.7788584 H 1.3080638 3.5061127 -3.3519505 C -1.3469333 2.7415117 -3.8177629 H -1.3180961 2.7374512 -4.9181416 H -2.3145143 2.3301127 -3.4987308 H -1.3006730 3.7905780 -3.4825875 C -0.4285833 0.4004284 -3.1503007 H -1.4267695 0.0884888 -3.4634650 C 0.5968034 -0.5624183 -3.4433604 H 1.6318602 -0.4174874 -3.1357797 C 0.2829054 -1.7762577 -4.1610718 O -0.8243036 -2.1139422 -4.5810133 O 1.4000079 -2.5741676 -4.3446338 H -1.3719055 1.4592994 -1.4470906 H 1.0754121 -3.3567547 -4.8346191 # 0 ZPE = 0.3504316 RI-BP86/TZVPP = -2235.19320883023 trans 9a RI-BP86/TZVP 45 Energy = -2235.1422233180 Ti -0.0250135 -0.1519196 -1.8511970 C -0.0108107 2.1565819 -2.6620240 C 0.5442587 1.3495670 -3.7012354 C -1.3652937 1.7902134 -2.5021915 H 0.5337247 2.8960483 -2.0834831 C -0.4659179 0.4856768 -4.1710523 H 1.5756423 1.3759378 -4.0370337 C -1.6464830 0.7292673 -3.4031179 H -2.0614232 2.2016857 -1.7773060 H -0.3594454 -0.2521807 -4.9602042 H -2.6046262 0.2317043 -3.5194475 C 0.0129066 -2.3330567 -0.7129299 C -1.2361861 -2.2129438 -1.3757534 C 1.0305711 -2.3713157 -1.6972667 H 0.1659317 -2.3173912 0.3611328 C -0.9889097 -2.1850884 -2.7738876 H -2.2054871 -2.1209838 -0.8941444 C 0.4178846 -2.2724004 -2.9746102 H 2.0972316 -2.4157132 -1.5072445 H -1.7423161 -2.1230542 -3.5530575 H 0.9358127 -2.2678530 -3.9295433 Cl 2.2394636 0.3940567 -1.3025241 O -0.6995726 0.3069810 -0.1756075 C -0.7512943 1.4560411 0.6411021 H -0.4270130 2.3609667 0.0899731 H -1.7963484 1.6154008 0.9627738 C 0.1573943 1.2734883 1.8393741 C 0.0164334 2.0240224 3.1274466 C -1.1515702 2.9652890 3.3626854 H -2.0822468 2.6102356 2.9014318 H -1.3382424 3.0794013 4.4412475 H -0.9304355 3.9658908 2.9554317 C 1.2848184 2.4391030 3.8487833 H 1.1295657 2.4666936 4.9382763 H 2.1238465 1.7630433 3.6401594 H 1.5854536 3.4484398 3.5262668 C -0.3536076 0.4964897 3.0702340 H -1.4306130 0.3135800 3.0906274 C 0.4285199 -0.5289588 3.7043974 H 1.5181173 -0.5024215 3.6897444 C -0.2119116 -1.6345232 4.3773677 O -1.4248929 -1.8162019 4.4928585 O 0.7064280 -2.5231611 4.9079854 H 1.1831948 1.0318914 1.5479300 H 0.1696311 -3.2217477 5.3340097 # 0 ZPE = 0.3503603 RI-BP86/TZVPP = -2235.19477882934 7b RI-BP86/TZVP 48 Energy = -2274.4445921750 Ti -0.0157077 -0.2667339 -1.8978221 C 0.6227520 1.5944415 -3.3614521 C 1.0683925 0.3976071 -3.9989913 C -0.7896165 1.5696571 -3.3269575 H 1.2692654 2.3661062 -2.9544986 C -0.0668718 -0.3631271 -4.3447165 H 2.1040876 0.1116556 -4.1500569 C -1.2250340 0.3451936 -3.8973973 H -1.4365606 2.3250596 -2.8906015 H -0.0614576 -1.3274444 -4.8434636 H -2.2579086 0.0308017 -4.0142997 C -0.6875319 -1.9017066 -0.1675953 C -1.7614937 -1.7635694 -1.0859051 C 0.4106162 -2.4601734 -0.8627990 H -0.6969644 -1.5919160 0.8734747 C -1.3300900 -2.2574310 -2.3460801 H -2.7364874 -1.3382518 -0.8648420 C 0.0233703 -2.6752131 -2.2139167 H 1.3957039 -2.6468904 -0.4497989 H -1.9314332 -2.3166597 -3.2478240 H 0.6516751 -3.0878645 -2.9984439 Cl 2.2589281 -0.0582325 -1.1870141 O -0.7109870 0.8643008 -0.5745469 C -0.5317412 2.2379118 -0.2056926 H -0.0243480 2.7967831 -1.0152683 H -1.5299422 2.6860256 -0.0644127 C 0.2990872 2.3308001 1.0281558 C -0.2191802 2.5108407 2.4401217 C -1.5369665 3.3101904 2.5071517 H -2.3537249 2.8024879 1.9753307 H -1.8484847 3.4326312 3.5543662 H -1.4048795 4.3102363 2.0672063 C 0.8553735 3.2055895 3.2958029 H 0.5536371 3.2373641 4.3533101 H 1.8231004 2.6889368 3.2263886 H 1.0015366 4.2380938 2.9481109 C -0.4781470 1.0782730 2.8626061 H -1.3082013 0.5854155 2.3463521 C 0.2312145 0.3454920 3.7439302 H 1.0682518 0.7546413 4.3100179 C -0.1105680 -1.0673382 3.9886816 O -0.9565855 -1.7265382 3.3982373 O 0.6620765 -1.5800614 4.9970474 C 0.4078438 -2.9659796 5.3154443 H -0.6330561 -3.1052753 5.6373380 H 0.5976871 -3.6052535 4.4426851 H 1.0993341 -3.2083818 6.1286879 H 1.3323907 1.9852523 0.9323930 # 0 ZPE = 0.3765846 RI-BP86/TZVPP = -2274.49781006705 cis 8b RI-BP86/TZVP 48 Energy = -2274.4417011090 Ti 0.0188941 -0.2005462 1.8364125 C 0.9307985 1.7758614 2.9535139 C 0.2200831 1.0338149 3.9445388 C 2.0350747 0.9992313 2.5370456 H 0.6439579 2.7516766 2.5736675 C 0.8795930 -0.1987915 4.1255876 H -0.6934294 1.3518556 4.4358656 C 1.9901995 -0.2406620 3.2268095 H 2.7625814 1.2706823 1.7777319 H 0.5849822 -0.9864308 4.8122798 H 2.7059947 -1.0505820 3.1240700 C -0.9309136 -1.9724319 0.4089853 C 0.3464439 -2.4037798 0.8513065 C -1.7715787 -1.8680143 1.5441080 H -1.1955799 -1.7106877 -0.6117470 C 0.2920659 -2.5726932 2.2610721 H 1.2229213 -2.5405796 0.2246916 C -1.0206525 -2.2316317 2.6933646 H -2.7993356 -1.5225300 1.5423273 H 1.1029333 -2.9198961 2.8939628 H -1.3890956 -2.2462204 3.7150902 Cl -1.9554898 1.1567992 1.7826171 O 0.6384320 0.3342602 0.1606981 C 1.0067654 1.5256807 -0.5105186 H 1.3232373 2.3074425 0.2144203 H 1.8795442 1.3101124 -1.1518605 C -0.1400478 2.0465560 -1.3061398 C -0.1092494 2.4878084 -2.7395688 C 1.2268662 3.0136513 -3.2673887 H 2.0742052 2.3651732 -3.0100023 H 1.1912092 3.0970350 -4.3633705 H 1.4290583 4.0122961 -2.8534722 C -1.2548041 3.4489159 -3.0814876 H -1.3311239 3.5840636 -4.1704755 H -2.2173141 3.0643696 -2.7153937 H -1.0817640 4.4320117 -2.6186153 C -0.4345305 1.0577280 -3.0753075 H -1.4785957 0.7601076 -2.9463653 C 0.4408451 0.0949654 -3.5108405 H 1.4816387 0.3154416 -3.7481936 C -0.0036075 -1.2849146 -3.6915865 O -1.1040712 -1.7468452 -3.4057900 O 0.9992199 -2.0487879 -4.2486881 C 0.6487357 -3.4275444 -4.4849435 H 0.3801060 -3.9301166 -3.5453633 H -0.2009328 -3.5010144 -5.1776974 H 1.5422443 -3.8842255 -4.9234302 H -1.1070554 2.0305244 -0.7982026 # 1 ZPE = 0.3757843 RI-BP86/TZVPP = -2274.49551616095 trans 8b RI-BP86/TZVP 48 Energy = -2274.4418431690 Ti -0.0244115 -0.2059786 -1.8268018 C 0.5640053 1.8720669 -2.9850938 C 1.1730046 0.8093220 -3.7158510 C -0.8386726 1.7264289 -3.0921507 H 1.0964424 2.6368773 -2.4277445 C 0.1492414 0.0044163 -4.2554991 H 2.2399006 0.6315331 -3.7989642 C -1.1056421 0.5547904 -3.8459025 H -1.5896388 2.3634245 -2.6335227 H 0.2898127 -0.8854651 -4.8614985 H -2.0903870 0.1756239 -4.1027665 C -0.8379185 -2.0317032 -0.3635563 C -1.7680071 -1.8555095 -1.4220757 C 0.3840720 -2.4629752 -0.9278497 H -1.0142201 -1.8048488 0.6851212 C -1.1241573 -2.2135324 -2.6395482 H -2.7899602 -1.5014781 -1.3185355 C 0.2164942 -2.5707499 -2.3383541 H 1.3083180 -2.6345502 -0.3873570 H -1.5813375 -2.2195051 -3.6241362 H 0.9811116 -2.8705072 -3.0497192 Cl 2.1999050 -0.0137748 -0.9557479 O -0.8389214 0.7265181 -0.4315526 C -0.8178673 2.0186061 0.1487410 H -0.5101093 2.7806297 -0.6006854 H -1.8452897 2.2781965 0.4599329 C 0.1335647 2.0856149 1.2956173 C -0.1783507 2.5529432 2.6876975 C -1.3722130 3.4984320 2.8517670 H -2.2871878 3.0977999 2.3949204 H -1.5792866 3.6541396 3.9206235 H -1.1575286 4.4774525 2.3966460 C 1.0516019 3.0791961 3.4299392 H 0.8624206 3.1199416 4.5129919 H 1.9341968 2.4486594 3.2573098 H 1.2932191 4.0939288 3.0821259 C -0.5145351 1.1060437 2.9332480 H -1.5007826 0.7774637 2.5946816 C 0.2805908 0.1643580 3.5467623 H 1.2472344 0.4153020 3.9828543 C -0.1499719 -1.2257500 3.6357437 O -1.1552029 -1.7181113 3.1268359 O 0.7336614 -1.9629908 4.3906362 C 0.3906006 -3.3558290 4.5381231 H -0.5877790 -3.4677725 5.0256330 H 0.3566426 -3.8557839 3.5603466 H 1.1819374 -3.7857559 5.1610752 H 1.1428193 1.7152734 1.1046303 # 1 ZPE = 0.3757045 RI-BP86/TZVPP = -2274.49562394395 cis 9b RI-BP86/TZVP 48 Energy = -2274.4518333100 Ti 0.0126738 -0.2392774 1.9890844 C 1.0413425 1.7858583 2.8939181 C 0.4190427 1.1158070 3.9902010 C 2.0944600 0.9695092 2.4250980 H 0.7289755 2.7408618 2.4832776 C 1.0831603 -0.1122828 4.1861578 H -0.4407443 1.4776024 4.5445180 C 2.1039527 -0.2254807 3.1921210 H 2.7492411 1.1844315 1.5857085 H 0.8472460 -0.8519801 4.9449159 H 2.7985965 -1.0515722 3.0732278 C -1.0572662 -2.0899029 0.7672864 C 0.2393680 -2.5167741 1.1550331 C -1.8202274 -1.8835790 1.9418127 H -1.3805467 -1.8805146 -0.2470778 C 0.2727700 -2.5837449 2.5735973 H 1.0687005 -2.7209553 0.4839549 C -1.0004973 -2.1796116 3.0634516 H -2.8383211 -1.5129300 1.9812501 H 1.1175905 -2.9022842 3.1765763 H -1.2992613 -2.1096853 4.1054921 Cl -1.9302914 1.1549400 1.9919715 O 0.4869860 0.1631866 0.2324762 C 0.8274701 1.3149201 -0.5107296 H 1.0032362 2.1863116 0.1492102 H 1.7695507 1.1170217 -1.0521531 C -0.2975472 1.6633473 -1.4610568 C -0.1143020 2.4732091 -2.7087888 C 1.2583132 2.9468942 -3.1500742 H 2.0650308 2.2515936 -2.8893668 H 1.2817667 3.0875853 -4.2413984 H 1.4903635 3.9183831 -2.6849010 C -1.2359495 3.4196385 -3.0963856 H -1.2626389 3.5743939 -4.1860187 H -2.2159455 3.0356856 -2.7808159 H -1.0911314 4.4028916 -2.6190237 C -0.4714587 0.9467836 -2.8231089 H -1.5057694 0.7544463 -3.1147524 C 0.4585550 -0.0310950 -3.3191214 H 1.5175100 -0.0051539 -3.0646248 C 0.0100005 -1.1017072 -4.1821946 O -1.1427785 -1.2963806 -4.5675645 O 1.0640956 -1.9217608 -4.5426748 C 0.7019204 -3.0198262 -5.4018793 H -0.0374080 -3.6715060 -4.9150292 H 0.2771229 -2.6543067 -6.3473087 H 1.6329643 -3.5665551 -5.5857923 H -1.2448310 1.8068554 -0.9338377 # 0 ZPE = 0.3775104 RI-BP86/TZVPP = -2274.50614895241 trans 9b RI-BP86/TZVP 48 Energy = -2274.4535888680 Ti -0.0243829 -0.2622867 -2.0443446 C 0.0905739 1.9372213 -3.1074835 C 0.6344688 1.0005663 -4.0376814 C -1.2796523 1.6386845 -2.9396178 H 0.6511523 2.7168542 -2.6014128 C -0.3980817 0.1255618 -4.4322433 H 1.6722081 0.9538735 -4.3509924 C -1.5832228 0.4942908 -3.7236405 H -1.9737191 2.1523092 -2.2809985 H -0.3042914 -0.6976684 -5.1339801 H -2.5566719 0.0202410 -3.8051847 C -0.0927109 -2.3023124 -0.6692614 C -1.3224093 -2.2121341 -1.3716563 C 0.9422716 -2.4871464 -1.6176723 H 0.0385118 -2.1713611 0.3998377 C -1.0459621 -2.3499588 -2.7579139 H -2.2965699 -2.0294495 -0.9273451 C 0.3600389 -2.5102936 -2.9127298 H 2.0023308 -2.5486114 -1.3978087 H -1.7801915 -2.3480481 -3.5577138 H 0.8971324 -2.6314325 -3.8490740 Cl 2.2475992 0.2623073 -1.5079345 O -0.7155110 0.4055219 -0.4491771 C -0.7558231 1.6412723 0.2315611 H -0.4223248 2.4733996 -0.4189294 H -1.8006779 1.8453126 0.5281230 C 0.1467050 1.5898900 1.4470514 C 0.0034685 2.4885792 2.6377811 C -1.1610915 3.4558770 2.7541190 H -2.0917453 3.0516672 2.3352399 H -1.3511406 3.6983990 3.8107605 H -0.9352190 4.4003949 2.2317298 C 1.2715045 2.9842430 3.3078111 H 1.1113141 3.1490806 4.3846073 H 2.1069813 2.2823649 3.1903214 H 1.5802517 3.9437292 2.8635099 C -0.3702096 0.9667232 2.7585811 H -1.4479628 0.7900402 2.7987921 C 0.4092272 0.0228365 3.5150808 H 1.4989568 0.0407997 3.4938635 C -0.2334497 -0.9832935 4.3308798 O -1.4464271 -1.1426417 4.4721609 O 0.7016272 -1.7825796 4.9615944 C 0.1433170 -2.8115753 5.8009976 H -0.4674958 -2.3741051 6.6034398 H -0.4860122 -3.4966731 5.2156636 H 1.0031888 -3.3442954 6.2206640 H 1.1729409 1.3132561 1.1901077 # 0 ZPE =0.3772314 RI-BP86/TZVPP = -2274.50782655646 7c RI-BP86/TZVP 49 Energy = -2254.5685701860 Ti 1.8043740 -0.0780535 0.0579912 C 0.4634599 -0.6787581 2.0028408 C 1.2692702 -1.8170383 1.7034459 C 1.3244422 0.3669182 2.4087548 H -0.6159859 -0.6222873 1.9039658 C 2.6194372 -1.4648726 1.9020886 H 0.9034225 -2.7732431 1.3444871 C 2.6617926 -0.0955716 2.3111439 H 1.0238724 1.3715395 2.6905435 H 3.4760819 -2.1151600 1.7551679 H 3.5526176 0.4768231 2.5527365 C 2.9736955 0.8211278 -1.9555346 C 3.7817408 1.0715182 -0.8167276 C 2.8816398 -0.5778498 -2.1291039 H 2.4437181 1.5685268 -2.5368428 C 4.2175512 -0.1839538 -0.3066260 H 4.0246136 2.0476076 -0.4052814 C 3.6463346 -1.2076194 -1.1068763 H 2.2952320 -1.0881788 -2.8850730 H 4.8840006 -0.3285805 0.5380175 H 3.7686106 -2.2786950 -0.9727877 Cl 0.1418349 -1.3742783 -1.1372985 O 0.9937618 1.5571992 -0.1066470 C 0.1988177 2.6770831 0.3153429 H 0.7335522 3.1608279 1.1549556 H 0.1956754 3.3921419 -0.5242333 C -1.1883227 2.3450538 0.7405695 H -1.3343540 1.9752983 1.7600158 C -2.4249278 2.3355435 -0.1319616 C -2.1797811 2.9564023 -1.5221947 H -1.3923070 2.4184682 -2.0693931 H -3.1000317 2.9069790 -2.1203242 H -1.8873162 4.0142661 -1.4385267 C -3.5519915 3.1052374 0.5893748 H -4.4969634 3.0205328 0.0320876 H -3.7184468 2.7240167 1.6072085 H -3.2900973 4.1697716 0.6674473 C -2.7511549 0.8560481 -0.3100594 H -2.0319308 0.3264366 -0.9445789 C -3.7780591 0.1880557 0.2452439 H -4.5252798 0.7025078 0.8529773 C -4.1133276 -1.2552760 0.0457816 O -5.2647668 -1.6635147 0.2576703 N -3.1127057 -2.0855206 -0.3718897 H -2.1637646 -1.7335974 -0.5059268 C -3.3745772 -3.4884280 -0.6509276 H -3.7391997 -4.0105304 0.2467917 H -4.1398376 -3.6007758 -1.4334722 H -2.4416728 -3.9550342 -0.9887497 # 0 ZPE = 0.3885470 RI-BP86/TZVPP = -2254.62070923791 cis 8c RI-BP86/TZVP 49 Energy = -2254.5626037190 Ti 0.0192441 -0.2077168 1.8004915 C 0.3746396 1.9893359 2.8033206 C -0.2969730 1.1973949 3.7818423 C 1.6545015 1.4266854 2.5920387 H -0.0461928 2.8520681 2.2959981 C 0.5607916 0.1432676 4.1575117 H -1.3095387 1.3584163 4.1367632 C 1.7657250 0.2642121 3.3980306 H 2.4076108 1.7820478 1.8946037 H 0.3389596 -0.6322653 4.8843953 H 2.6339476 -0.3850439 3.4584684 C -0.2495308 -2.2448973 0.4365875 C 0.9902986 -2.3358549 1.1210244 C -1.2853058 -2.2637387 1.4004616 H -0.3675374 -2.1001787 -0.6329407 C 0.7154675 -2.4314082 2.5124708 H 1.9737752 -2.3147193 0.6599267 C -0.6936638 -2.3718611 2.6892253 H -2.3459982 -2.1613693 1.1991112 H 1.4531792 -2.5452872 3.3010082 H -1.2288425 -2.4046768 3.6340094 Cl -2.2027428 0.6390437 1.4551304 O 0.6678820 0.3614378 0.1538372 C 0.9219195 1.5490561 -0.5707542 H 1.1111828 2.3981752 0.1220251 H 1.8450961 1.4053776 -1.1591491 C -0.2317033 1.9002764 -1.4487632 C -0.1462492 2.4393501 -2.8437445 C 1.1609700 3.1074964 -3.2669446 H 2.0514904 2.5345953 -2.9789837 H 1.1830319 3.2285710 -4.3597141 H 1.2393136 4.1045463 -2.8090849 C -1.3574258 3.2862854 -3.2431839 H -1.3791520 3.4387373 -4.3324653 H -2.2981278 2.8007061 -2.9456616 H -1.3161225 4.2710995 -2.7542182 C -0.3011617 0.9785036 -3.1917323 H -1.3410353 0.6418440 -3.2147673 C 0.7070944 0.1071418 -3.5629264 H 1.7300540 0.4634882 -3.6882279 H -1.2205604 1.7928478 -0.9980126 C 0.5726579 -1.3269896 -3.8696292 O 1.5069565 -1.9569477 -4.3912860 N -0.6258291 -1.9383800 -3.5488621 H -1.3639968 -1.3795913 -3.1347473 C -0.9169404 -3.3127814 -3.9189402 H -1.3092276 -3.8773568 -3.0602312 H -1.6443105 -3.3719897 -4.7456391 H 0.0250163 -3.7668698 -4.2492390 # 1 ZPE = 0.3874571 RI-BP86/TZVPP = -2254.61552011787 trans 8c RI-BP86/TZVP 49 Energy = -2254.5622300710 Ti 0.0172943 -0.1700454 -1.8715769 C -0.3990770 1.9612436 -3.0117585 C 0.1977714 1.0866311 -3.9702708 C -1.6604667 1.4320270 -2.6639339 H 0.0622922 2.8578516 -2.6097504 C -0.6954269 0.0220752 -4.2055053 H 1.1819117 1.2111007 -4.4105513 C -1.8362139 0.2091230 -3.3656526 H -2.3576633 1.8502901 -1.9440559 H -0.5360041 -0.8068052 -4.8882137 H -2.7091057 -0.4348656 -3.3122522 C 0.5436471 -2.1175626 -0.4737733 C -0.7579671 -2.3096962 -1.0084602 C 1.4657090 -2.1328514 -1.5490872 H 0.7876447 -1.9222481 0.5657012 C -0.6375028 -2.4479750 -2.4157455 H -1.6881685 -2.3122753 -0.4477969 C 0.7405534 -2.3275175 -2.7533233 H 2.5348712 -1.9710020 -1.4702940 H -1.4523238 -2.6286683 -3.1100938 H 1.1674167 -2.3785165 -3.7508608 Cl 2.1621067 0.8272885 -1.5761587 O -0.6450091 0.4073086 -0.2112752 C -0.7711615 1.6883384 0.4005069 H -0.5659929 2.4918957 -0.3369021 H -1.8168033 1.8202607 0.7340093 C 0.1838901 1.8352071 1.5351546 C -0.1232247 2.3864790 2.8961517 C -1.3500320 3.2928204 3.0274829 H -2.2521038 2.8410409 2.5921881 H -1.5589119 3.4857879 4.0900367 H -1.1751202 4.2591154 2.5302650 C 1.0945188 2.9970273 3.5898357 H 0.9159538 3.0938499 4.6711471 H 1.9966636 2.3877917 3.4438712 H 1.2967969 3.9975358 3.1807752 C -0.3926207 0.9362921 3.2117975 H -1.3899325 0.5953160 2.9187659 C 0.4382001 0.0604917 3.8828304 # 1 ZPE = 0.3876135 RI-BP86/TZVPP = -2254.61497363090 cis 9c RI-BP86/TZVP 49 Energy = -2254.5729550310 Ti -0.0015847 -0.2239755 1.9894728 C 0.5471408 1.9620975 2.9420322 C -0.0685705 1.2016905 3.9820208 C 1.7733745 1.3410474 2.6155743 H 0.1209096 2.8430981 2.4722314 C 0.7739500 0.1123311 4.2853597 H -1.0354504 1.4106355 4.4283256 C 1.9052713 0.1738840 3.4136986 H 2.4713991 1.6595014 1.8470515 H 0.5873555 -0.6501015 5.0353472 H 2.7436970 -0.5162006 3.3957949 C -0.5854371 -2.2506481 0.7212454 C 0.7181437 -2.4336048 1.2518125 C -1.4944199 -2.1730581 1.8043946 H -0.8283043 -2.1161399 -0.3275570 C 0.6115107 -2.4783707 2.6674288 H 1.6356481 -2.4946476 0.6738322 C -0.7590518 -2.3054949 3.0123060 H -2.5607387 -1.9920879 1.7283607 H 1.4300491 -2.6340888 3.3635268 H -1.1747131 -2.2820366 4.0157866 Cl -2.1554176 0.7929113 1.7403666 O 0.5816394 0.2428293 0.2841763 C 0.8145580 1.4213852 -0.4573823 H 0.8383230 2.3159238 0.1954020 H 1.8049570 1.3412448 -0.9383612 C -0.2858758 1.6155865 -1.4775487 C -0.1100840 2.3715850 -2.7640481 C 1.2362195 2.9396297 -3.1732832 H 2.0827067 2.3159327 -2.8630786 H 1.2895925 3.0429354 -4.2678762 H 1.3754727 3.9421908 -2.7379170 C -1.2883023 3.2006160 -3.2429027 H -1.2790606 3.3069471 -4.3392341 H -2.2469903 2.7504231 -2.9478779 H -1.2488633 4.2131827 -2.8090795 C -0.3191978 0.8166944 -2.7993156 H -1.3315941 0.5324383 -3.1001200 C 0.7297105 -0.1130578 -3.1634854 H 1.7170755 -0.0365641 -2.7086011 H -1.2674212 1.7044270 -1.0038846 C 0.6077750 -1.2439238 -4.0756667 O 1.5149548 -2.0895706 -4.1932996 N -0.5727521 -1.3650446 -4.7929488 H -1.1850686 -0.5579061 -4.8539448 C -0.7062284 -2.3991530 -5.8074010 H -1.7272475 -2.3738313 -6.2080620 H 0.0132110 -2.2673329 -6.6329499 H -0.5200428 -3.3848147 -5.3613374 # 0 ZPE = 0.3891412 RI-BP86/TZVPP = -2254.62628616264 trans 9c RI-BP86/TZVP 49 Energy = -2254.5739678840 Ti -0.0451859 -0.2398192 -2.0779636 C -0.4229388 1.9531868 -3.1095923 C 0.1195170 1.1049845 -4.1233301 C -1.6900306 1.4479306 -2.7496459 H 0.0791574 2.8132022 -2.6778590 C -0.8136829 0.0808389 -4.3813525 H 1.0952719 1.2185249 -4.5847551 C -1.9243765 0.2643793 -3.5011493 H -2.3503120 1.8511934 -1.9877773 H -0.6988051 -0.7211706 -5.1040007 H -2.8151629 -0.3549414 -3.4508500 C 0.4467939 -2.2653201 -0.7736833 C -0.8689870 -2.3942685 -1.2896577 C 1.3476249 -2.2540387 -1.8669235 H 0.7097279 -2.1264706 0.2699409 C -0.7798945 -2.4691572 -2.7044571 H -1.7841702 -2.3937608 -0.7048723 C 0.5945242 -2.3729179 -3.0644029 H 2.4226286 -2.1275952 -1.8027171 H -1.6128521 -2.5927476 -3.3897883 H 1.0008227 -2.3903094 -4.0717205 Cl 2.1342419 0.6903567 -1.7927542 O -0.6399045 0.2768407 -0.3844222 C -0.7056620 1.5013107 0.3184133 H -0.4243782 2.3547139 -0.3274714 H -1.7468033 1.6621880 0.6545318 C 0.2393952 1.4545958 1.5017171 C 0.0950245 2.3028051 2.7333398 C -1.1124185 3.2034454 2.9227679 H -2.0371471 2.7644738 2.5248256 H -1.2727413 3.4100992 3.9925867 H -0.9580489 4.1728795 2.4207511 C 1.3589600 2.8398520 3.3777929 H 1.2262415 2.9666601 4.4635370 H 2.2189794 2.1779259 3.2176050 H 1.6103455 3.8248397 2.9531423 C -0.1795381 0.7525887 2.7974252 H -1.2506233 0.5313348 2.8450648 C 0.6964681 -0.1858757 3.4688320 H 1.7626484 -0.1896734 3.2390452 H 1.2699274 1.2517782 1.1963459 C 0.3071774 -1.1899518 4.4528445 O 1.1065702 -2.0572126 4.8508710 N -1.0060825 -1.1585890 4.9040352 H -1.5493490 -0.3187954 4.7316798 C -1.4532597 -2.0487099 5.9622605 H -1.2129626 -1.6654230 6.9694543 H -2.5390381 -2.1964616 5.8866754 H -0.9440441 -3.0117874 5.8415380 # 0 ZPE = 0.3888760 RI-BP86/TZVPP = -2254.62717251038 10 RI-BP86/TZVP 42 Energy = -2195.7928295950 Ti -0.0095731 -0.2340188 -1.7681985 C 0.3691672 1.5247859 -3.4335937 C 0.9137795 0.3208574 -3.9724415 C -1.0303777 1.3614385 -3.3276191 H 0.9459451 2.3942959 -3.1337891 C -0.1479608 -0.5811903 -4.1887749 H 1.9671257 0.1273856 -4.1465824 C -1.3564468 0.0479779 -3.7557460 H -1.7357088 2.0880238 -2.9345971 H -0.0603059 -1.5848537 -4.5940167 H -2.3540498 -0.3791966 -3.7914456 C -0.4328510 -1.7439058 0.1428824 C -1.5521355 -1.8103164 -0.7273648 C 0.6900650 -2.2555733 -0.5481245 H -0.4260297 -1.3164500 1.1406145 C -1.1208867 -2.3852365 -1.9530233 H -2.5565701 -1.4637311 -0.5009835 C 0.2736417 -2.6468136 -1.8492849 H 1.7052460 -2.2947233 -0.1692602 H -1.7492160 -2.5990342 -2.8120848 H 0.9103400 -3.0711844 -2.6204506 Cl 2.2514893 0.2826911 -1.1931873 O -0.7687733 0.9436652 -0.5267468 C -0.7293372 2.3541000 -0.2829126 H -0.2999579 2.8889407 -1.1518564 H -1.7674615 2.7087944 -0.1434589 C 0.0933205 2.6302806 0.9285207 C -0.5060336 2.8636845 2.2842516 C -0.6710584 1.5363317 2.9808540 H -1.3795426 0.8322698 2.5331444 C 0.0365386 1.1342050 4.0507803 H 0.7590740 1.7881386 4.5441590 C -0.1449813 -0.2171194 4.6180219 O -0.8363455 -1.1150072 4.1589802 O 0.5823399 -0.3489791 5.7722900 C 0.4776233 -1.6373373 6.4161401 H -0.5647634 -1.8532045 6.6862596 H 0.8439311 -2.4317338 5.7529833 H 1.1040254 -1.5665058 7.3105307 H 1.1554594 2.3821759 0.8683036 H 0.1407823 3.5212578 2.8872709 H -1.4901588 3.3537650 2.1826786 # 0 ZPE = 0.3222517 RI-BP86/TZVPP = -2195.84290301950 cis 11 RI-BP86/TZVP 42 Energy = -2195.7845667130 Ti 0.0212423 -0.2400750 1.6501672 C 0.7846342 1.6455985 3.0147205 C 0.1379948 0.7261386 3.8956354 C 1.9430571 1.0188761 2.5068728 H 0.4182184 2.6355913 2.7619035 C 0.8968987 -0.4620916 3.9227341 H -0.7947447 0.9052951 4.4203556 C 2.0003556 -0.3002209 3.0307644 H 2.6455160 1.4431096 1.7951258 H 0.6720071 -1.3509780 4.5042725 H 2.7782924 -1.0301259 2.8284581 C -0.8328544 -1.8848440 0.0359548 C 0.4755241 -2.2872256 0.4101603 C -1.6609429 -1.9716127 1.1818372 H -1.1292311 -1.5090528 -0.9383895 C 0.4542437 -2.6275838 1.7886237 H 1.3483319 -2.2911246 -0.2363297 C -0.8696116 -2.4246825 2.2708397 H -2.7081451 -1.6945007 1.2306382 H 1.2961765 -2.9939608 2.3681069 H -1.2196557 -2.5882657 3.2860276 Cl -2.0250136 1.0053020 1.7121412 O 0.6118211 0.5122150 0.0487316 C 0.9019482 1.7948946 -0.4641625 H 1.1740972 2.4998994 0.3533663 H 1.7842565 1.7228115 -1.1282903 C -0.2579528 2.3689169 -1.2021570 C -0.1104093 3.1659618 -2.4466390 C -0.4533705 1.8684206 -3.1067112 H -1.5099415 1.6027702 -3.1710011 C 0.4574567 1.0076787 -3.6874168 H 1.5218399 1.2430023 -3.7345874 C 0.0134001 -0.2430804 -4.2876183 O -1.1309928 -0.6850581 -4.3002733 O 1.0685527 -0.8993052 -4.8904080 C 0.7021985 -2.0974993 -5.5982231 H 0.2076925 -2.8096372 -4.9290947 H 0.0175196 -1.8649899 -6.4234240 H 1.6398591 -2.5133997 -5.9785403 H -1.2421298 2.2525662 -0.7477722 H 0.9067378 3.5193228 -2.6551814 H -0.8454907 3.9666245 -2.5867045 # 1 ZPE = 0.3215928 RI-BP86/TZVPP = -2195.83661962682 trans 11 RI-BP86/TZVP 42 Energy = -2195.7854439760 Ti -0.0292770 -0.2307845 -1.5920292 C 0.5731964 1.6406066 -3.0616100 C 1.1996470 0.4756145 -3.5963907 C -0.8258562 1.4695642 -3.1690361 H 1.0917192 2.4887479 -2.6251258 C 0.1885266 -0.4123716 -4.0188253 H 2.2688120 0.2936335 -3.6303834 C -1.0745607 0.1882564 -3.7268262 H -1.5878892 2.1681575 -2.8348749 H 0.3435862 -1.3869566 -4.4717144 H -2.0531612 -0.2335119 -3.9350837 C -0.7724211 -1.8216086 0.1457208 C -1.7423547 -1.8111964 -0.8924133 C 0.4317314 -2.3306719 -0.3927403 H -0.9123307 -1.4441442 1.1558567 C -1.1394357 -2.3384997 -2.0665199 H -2.7622079 -1.4467062 -0.8051925 C 0.2147771 -2.6445697 -1.7640434 H 1.3747233 -2.4218652 0.1349028 H -1.6303442 -2.4910169 -3.0228026 H 0.9551622 -3.0480341 -2.4494510 Cl 2.1583430 0.1482379 -0.6984221 O -0.9083719 0.8975540 -0.3897330 C -0.9032104 2.2620595 -0.0186432 H -0.5822615 2.9035663 -0.8696616 H -1.9384522 2.5628480 0.2335139 C 0.0057474 2.5306812 1.1327888 C -0.4442925 3.2235855 2.3688335 C -0.6971577 1.8345434 2.8615595 H -1.6229066 1.3480777 2.5486297 C 0.1515400 1.1338977 3.6925824 H 1.0513077 1.5941283 4.1044110 C -0.1262362 -0.2480486 4.0588432 O -1.0130440 -0.9664655 3.6039860 O 0.7486831 -0.6751735 5.0348912 C 0.5395300 -2.0214001 5.4996974 H -0.5142841 -2.1923587 5.7544810 H 0.8382893 -2.7435511 4.7307379 H 1.1806193 -2.1297074 6.3789204 H 1.0387209 2.1939135 1.0536186 H 0.3422142 3.7569052 2.9145969 H -1.3423107 3.8429034 2.2574542 # 1 ZPE = 0.3215629 RI-BP86/TZVPP = -2195.83703361042 cis 12 RI-BP86/TZVP 42 Energy = -2195.7952273040 Ti 0.0167063 -0.2272307 1.6648684 C 0.8099172 1.6756397 2.9843845 C 0.1866052 0.7671794 3.8937468 C 1.9550314 1.0438392 2.4547037 H 0.4355503 2.6614992 2.7275555 C 0.9494666 -0.4183529 3.9193577 H -0.7326020 0.9527506 4.4399115 C 2.0281154 -0.2682345 2.9952398 H 2.6352364 1.4588999 1.7165589 H 0.7406288 -1.2997113 4.5181726 H 2.8005294 -1.0009226 2.7816380 C -0.8648626 -1.9084407 0.1026032 C 0.4428724 -2.3118826 0.4784242 C -1.6855756 -1.9528245 1.2555445 H -1.1643680 -1.5540689 -0.8782935 C 0.4271386 -2.6151282 1.8655048 H 1.3107913 -2.3432817 -0.1739558 C -0.8903594 -2.3831211 2.3514167 H -2.7293125 -1.6627014 1.3040931 H 1.2697340 -2.9736863 2.4489127 H -1.2341256 -2.5124342 3.3737201 Cl -2.0107662 1.0405608 1.7303364 O 0.5831886 0.4820294 0.0355202 C 0.8432089 1.7642718 -0.4927906 H 0.9749498 2.5166856 0.3087742 H 1.7891852 1.7274162 -1.0654928 C -0.2924669 2.2242964 -1.3775868 C -0.0397181 3.1638034 -2.5071510 C -0.4482505 1.7142799 -2.8349131 H -1.4819143 1.5693890 -3.1514272 C 0.4869848 0.7967224 -3.4388804 H 1.5565369 0.8560723 -3.2353497 C 0.0218042 -0.2373509 -4.3351835 O -1.1483002 -0.4555884 -4.6460591 O 1.0738118 -0.9888308 -4.8261032 C 0.6797600 -2.0370830 -5.7306858 H 0.0414693 -2.7684251 -5.2202233 H 0.1248253 -1.6261964 -6.5822138 H 1.6114910 -2.5033468 -6.0635925 H -1.2453487 2.3109768 -0.8516961 H 0.9946419 3.4323442 -2.7288928 H -0.7719929 3.9399278 -2.7306440 # 0 ZPE = 0.3235629 RI-BP86/TZVPP = -2195.84754028939 trans 12 RI-BP86/TZVP 42 Energy = -2195.7985483900 Ti -0.0257675 -0.2166439 -1.8152937 C 0.1263554 1.8729732 -3.0769623 C 0.6638045 0.8468882 -3.9116297 C -1.2489627 1.6089423 -2.8932573 H 0.6939357 2.6901278 -2.6425704 C -0.3776895 -0.0478652 -4.2313261 H 1.7029249 0.7579477 -4.2111286 C -1.5625482 0.4005713 -3.5701133 H -1.9408237 2.1907662 -2.2915285 H -0.2908932 -0.9334472 -4.8534648 H -2.5418897 -0.0661173 -3.6158565 C -0.1300697 -2.1195732 -0.2592960 C -1.3538783 -2.0795689 -0.9765724 C 0.9087128 -2.4033578 -1.1789753 H -0.0045368 -1.8939718 0.7945598 C -1.0699975 -2.3479206 -2.3420994 H -2.3289004 -1.8466579 -0.5586444 C 0.3347556 -2.5383690 -2.4707650 H 1.9664752 -2.4566047 -0.9464243 H -1.7993762 -2.4121246 -3.1439269 H 0.8767208 -2.7487583 -3.3882462 Cl 2.2491827 0.3246127 -1.3120139 O -0.7134940 0.6070775 -0.2898070 C -0.7269688 1.9033896 0.2630966 H -0.3723879 2.6609465 -0.4627850 H -1.7666065 2.1664476 0.5410536 C 0.1573488 1.9703820 1.4900479 C -0.0905424 3.0037168 2.5348751 C -0.4192500 1.5253424 2.8464810 H -1.4811617 1.2727335 2.8539770 C 0.3906359 0.7781501 3.7794263 H 1.4697726 0.9353557 3.8252475 C -0.2029078 -0.1797056 4.6854490 O -1.3988885 -0.4628218 4.7603021 O 0.7554482 -0.7641216 5.4894725 C 0.2438869 -1.7303379 6.4282116 H -0.4799320 -1.2656476 7.1125691 H -0.2509416 -2.5607186 5.9050036 H 1.1178213 -2.0911094 6.9806957 H 1.1947670 1.6854445 1.3031100 H 0.7646612 3.4441256 3.0469353 H -0.9538804 3.6629915 2.4292148.3884796 C -0.2783595 0.8431410 - # 0 ZPE =0.3232546 RI-BP86/TZVPP = -2195.84954309264 13 RI-BP86/TZVP 51 Energy = -2313.7750157240 Ti 0.0206545 -0.1619485 1.8628205 C 2.4447334 -0.3823318 1.6070246 C 2.1154793 -0.9360817 2.8803089 C 1.8531087 -1.1943407 0.6127757 H 3.0200912 0.5236640 1.4449085 C 1.3146059 -2.0773533 2.6687761 H 2.4006521 -0.5208051 3.8414048 C 1.1218167 -2.2239977 1.2602774 H 1.8901641 -1.0330848 -0.4609932 H 0.9011413 -2.7195012 3.4408170 H 0.5576446 -3.0077004 0.7642271 C -2.3946122 0.3140665 1.7968106 C -2.1869382 -0.9670597 1.2208482 C -2.0299996 0.2500109 3.1623152 H -2.6976046 1.2085528 1.2630404 C -1.7128387 -1.8307840 2.2458668 H -2.3371474 -1.2325484 0.1778832 C -1.5992419 -1.0753837 3.4443987 H -2.0289326 1.0793001 3.8610703 H -1.4855785 -2.8863009 2.1332313 H -1.2489086 -1.4388775 4.4064453 Cl 0.6307598 1.7567250 3.1425270 O -0.1267815 0.8338991 0.2897941 C 0.7592124 1.7093476 -0.4120990 H 1.1959298 2.4072567 0.3323612 H 1.5893191 1.1324394 -0.8548374 C 0.1981710 2.1640813 -2.9374642 C 1.6792550 2.2798909 -3.3534212 H 2.3395189 1.6419991 -2.7509009 H 1.8062668 1.9948732 -4.4089480 H 2.0189556 3.3186867 -3.2370721 C -0.6350244 3.0986221 -3.8440637 H -0.4914069 2.8189648 -4.8973127 H -1.7092019 3.0373861 -3.6229796 H -0.3155209 4.1442988 -3.7233281 C -0.3483866 0.7588830 -3.0770752 H -1.4183926 0.6488929 -2.8678706 C 0.3386527 -0.3615671 -3.3743453 H 1.4030977 -0.3500940 -3.6121374 C -0.3362659 -1.6721925 -3.4194107 O -1.5052449 -1.9060304 -3.1479843 O 0.5444030 -2.6459895 -3.8227681 C -0.0190309 -3.9718312 -3.9251137 H -0.4180600 -4.3018934 -2.9564699 H -0.8298970 -3.9922275 -4.6659843 H 0.8077457 -4.6158264 -4.2414306 C -1.1216925 3.3318563 -0.9681053 H -2.1019292 2.8337515 -1.1018425 H -1.0171051 3.5367410 0.1063436 H -1.1884481 4.2914644 -1.5040263 C 0.0096839 2.4844910 -1.4521056 # 0 ZPE = 0.4034062 RI-BP86/TZVPP = -2313.82995330122 cis 14 RI-BP86/TZVP 51 Energy = -2313.7689295860 Ti 0.0239479 -0.1638681 1.9401959 C 1.9065005 1.2941810 2.5048337 C 1.4180109 0.7703947 3.7363039 C 2.4302702 0.2183016 1.7495378 H 1.8567802 2.3349066 2.2004261 C 1.6210302 -0.6249861 3.7310341 H 0.9313072 1.3440143 4.5178898 C 2.2281652 -0.9774448 2.4850179 H 2.8636883 0.2809526 0.7554962 H 1.3530606 -1.3095707 4.5299082 H 2.5198268 -1.9749920 2.1704650 C -1.6688331 -1.6074468 0.8337084 C -0.5212693 -2.3910948 1.1246482 C -2.2269832 -1.1758368 2.0549710 H -1.9935637 -1.3138854 -0.1588148 C -0.4060298 -2.4866989 2.5409607 H 0.1404772 -2.8463582 0.3928785 C -1.4418937 -1.7114580 3.1191690 H -3.0761683 -0.5113396 2.1710438 H 0.3452431 -3.0549437 3.0804223 H -1.6126114 -1.5483178 4.1798984 Cl -1.2979986 1.6858785 2.6673679 O 0.0710290 0.3824762 0.1573961 C 0.6086940 1.4493688 -0.5975685 H 0.8210746 2.3168200 0.0642582 H 1.5669994 1.1299162 -1.0376579 C 0.1297495 2.2745568 -3.0516785 C 1.6138657 2.6029244 -3.2345571 H 2.2876297 1.8821140 -2.7560412 H 1.8569262 2.6155685 -4.3071596 H 1.8366824 3.5986321 -2.8230236 C -0.7242496 3.3013198 -3.8037266 H -0.4293626 3.3203638 -4.8629239 H -1.7953262 3.0689911 -3.7605262 H -0.5747411 4.3097978 -3.3884796 C -0.2783595 0.8431410 -3.2946304 H -1.3388666 0.6695119 -3.4918767 C 0.5573444 -0.2577476 -3.3960152 H 1.6421446 -0.1762993 -3.3297899 C 0.0020276 -1.5840577 -3.6154945 O -1.1872330 -1.8831338 -3.6890937 O 1.0103899 -2.5211918 -3.7498635 C 0.5527607 -3.8614191 -4.0142357 H -0.0999406 -4.2217368 -3.2067131 H -0.0057525 -3.9050073 -4.9598139 H 1.4594146 -4.4728415 -4.0772444 C -1.7395189 2.2279407 -1.2030906 H -1.9891443 1.6465678 -0.3071158 H -1.8200076 3.2975971 -0.9324958 H -2.5025627 2.0336656 -1.9687511 C -0.3475049 1.9109278 -1.6644309 # 1 ZPE = 0.4025964 RI-BP86/TZVPP = -2313.82446759615 trans 14 RI-BP86/TZVP 51 Energy = -2313.7705017040 Ti -0.0085035 -0.2008450 -1.9944246 C -0.2694758 2.0120947 -3.0122885 C 0.2655833 1.1712275 -4.0222116 C -1.5682173 1.5370458 -2.6885881 H 0.2434088 2.8546316 -2.5576630 C -0.6831617 0.1631982 -4.3058545 H 1.2552310 1.2559899 -4.4567825 C -1.8245779 0.3879769 -3.4760037 H -2.2380583 1.9551240 -1.9422392 H -0.5663575 -0.6284487 -5.0394095 H -2.7355562 -0.2025133 -3.4651082 C -0.5544567 -2.0814868 -0.4614904 C -1.4781460 -2.0814029 -1.5402985 C 0.7295452 -2.3173726 -0.9914780 H -0.7855852 -1.8459521 0.5746864 C -0.7621026 -2.4078575 -2.7353474 H -2.5498548 -1.9211774 -1.4585093 C 0.6031258 -2.5256973 -2.4028484 H 1.6627909 -2.3072735 -0.4382540 H -1.1938985 -2.5280279 -3.7236994 H 1.4215472 -2.7165436 -3.0904463 Cl 2.3660875 0.0966632 -2.1363344 O -0.2047737 0.6271566 -0.3427744 C -0.3929704 1.8602403 0.3114448 H -0.0479665 2.6988359 -0.3342742 H -1.4710182 2.0153815 0.4841745 C 0.3780905 1.9267815 1.6036827 C -0.2658283 2.4137764 2.8817605 C -1.5075621 3.3062329 2.7586308 H -2.2875802 2.8665524 2.1239650 H -1.9476831 3.4571719 3.7553255 H -1.2416065 4.2929800 2.3493126 C 0.6917277 2.9977766 3.9219120 H 0.1926566 3.0481649 4.9006695 H 1.6084791 2.4092522 4.0406104 H 0.9840535 4.0189503 3.6353186 C -0.5767513 0.9454358 3.0130377 H -1.4496857 0.5848445 2.4632448 C 0.0822363 0.0208561 3.8022252 H 0.8885756 0.2997234 4.4802889 C -0.2947066 -1.3838119 3.7556547 O -1.1261346 -1.8973276 3.0076404 O 0.4101856 -2.1140930 4.6878009 C 0.0979750 -3.5212488 4.7166715 H -0.9624528 -3.6819413 4.9557819 H 0.3148692 -3.9906399 3.7469796 H 0.7364417 -3.9450369 5.4990019 C 1.8485897 1.6550272 1.5031301 H 2.0697808 1.0661339 0.6030706 H 2.4152040 2.6020407 1.4365360 H 2.2375978 1.1040170 2.3704799 # 1 ZPE = 0.4027986 RI-BP86/TZVPP = -2313.82588516797 cis 15 RI-BP86/TZVP 51 Energy = -2313.7771323090 Ti -0.0012258 -0.1758148 1.9689410 C 1.8055764 1.3257343 2.6547287 C 1.3410221 0.6724892 3.8356133 C 2.3876247 0.3488750 1.8175015 H 1.6954069 2.3829827 2.4359218 C 1.6281351 -0.7031774 3.7166734 H 0.8233867 1.1524060 4.6599212 C 2.2459490 -0.9163796 2.4461462 H 2.8220131 0.5200654 0.8371285 H 1.4011502 -1.4687892 4.4519873 H 2.5946123 -1.8655612 2.0502654 C -1.8741341 -1.4675018 1.0167689 C -0.7119459 -2.2799493 0.9586002 C -2.1851832 -1.2401440 2.3786243 H -2.3862895 -1.0338147 0.1645130 C -0.3136708 -2.5677300 2.2913734 H -0.2014889 -2.5964316 0.0534536 C -1.2183025 -1.9127324 3.1733246 H -2.9920513 -0.6196835 2.7527915 H 0.5261204 -3.1906995 2.5840935 H -1.1845673 -1.9244496 4.2590774 Cl -1.3353926 1.6774304 2.6611707 O 0.0476380 0.3632347 0.1829502 C 0.5494993 1.4642929 -0.5458493 H 0.6066134 2.3609160 0.1024037 H 1.5734597 1.2372025 -0.8839861 C -0.3620845 1.7915648 -1.7207581 C 0.2354997 2.2891397 -3.0176523 C 1.7354319 2.4716458 -3.1895329 H 2.3400033 1.7178858 -2.6726793 H 1.9967923 2.4202338 -4.2574479 H 2.0440488 3.4625472 -2.8199491 C -0.5485807 3.2762090 -3.8674814 H -0.2396498 3.1983246 -4.9208730 H -1.6315619 3.1117545 -3.8242377 H -0.3515113 4.3096949 -3.5377008 C -0.3483430 0.8373001 -2.9520284 H -1.3163985 0.7297975 -3.4468998 C 0.4628549 -0.3478985 -3.0235372 H 1.4346140 -0.4142828 -2.5362718 C 0.0041714 -1.5098837 -3.7509259 O -1.0534918 -1.6150519 -4.3721972 O 0.9240526 -2.5419543 -3.6694765 C 0.5502499 -3.7334300 -4.3879399 H -0.3901863 -4.1480957 -3.9987048 H 0.4215604 -3.5209543 -5.4586642 H 1.3739227 -4.4386145 -4.2335552 C -1.7258305 2.2825734 -1.2588204 H -2.0905031 1.6444031 -0.4428802 H -1.6574536 3.3104482 -0.8685061 H -2.4746954 2.2708898 -2.0606080 # 0 ZPE = 0.4041468 RI-BP86/TZVPP = -2313.83293154625 trans 15 RI-BP86/TZVP 51 Energy = -2313.7774600240 Ti -0.0061772 -0.2505430 -2.0669055 C -0.8545824 1.8025269 -3.0915520 C -0.4794971 0.9342221 -4.1599072 C -1.9421133 1.2102131 -2.4108953 H -0.3626294 2.7360985 -2.8374419 C -1.3246489 -0.1942099 -4.1252340 H 0.3417750 1.1005937 -4.8492658 C -2.2160875 -0.0428952 -3.0186403 H -2.4504544 1.6118437 -1.5396466 H -1.2911482 -1.0378079 -4.8078439 H -2.9973699 -0.7357095 -2.7204124 C 0.8501370 -2.1216428 -0.6970465 C -0.5249276 -2.3599805 -0.9564200 C 1.5452234 -2.1628296 -1.9278141 H 1.2760746 -1.8668410 0.2675013 C -0.6731437 -2.5733238 -2.3537067 H -1.3204680 -2.3587064 -0.2163882 C 0.6055085 -2.4344259 -2.9599991 H 2.6029713 -1.9705064 -2.0696164 H -1.6002306 -2.8108777 -2.8661679 H 0.8313894 -2.5212978 -4.0192254 Cl 2.1038684 0.7845166 -2.4849693 O -0.1533152 0.4329653 -0.3404170 C -0.2689179 1.6957817 0.2786398 H 0.2052913 2.4768898 -0.3485943 H -1.3363124 1.9514656 0.3829523 C 0.4217453 1.6843708 1.6389469 C -0.1802108 2.4332102 2.8053980 C -1.4659751 3.2348707 2.6583190 H -2.2085815 2.7490574 2.0133912 H -1.9330245 3.3721997 3.6454204 H -1.2581770 4.2361093 2.2458809 C 0.7388242 3.0383845 3.8534103 H 0.2202963 3.1043301 4.8219913 H 1.6625351 2.4702831 4.0075370 H 1.0248792 4.0602762 3.5577883 C -0.3449923 0.8822736 2.7435683 H -1.3369791 0.5512079 2.4280513 C 0.2939520 -0.0295012 3.6510587 H 1.2774998 0.1689698 4.0757582 C -0.3575015 -1.2637437 4.0316643 O -1.4602134 -1.6574121 3.6490544 O 0.4282199 -1.9889806 4.9076851 C -0.1447059 -3.2395895 5.3352592 H -1.0983271 -3.0760600 5.8568432 H -0.3238118 -3.9025813 4.4770610 H 0.5926718 -3.6816271 6.0136694 C 1.9275997 1.5361552 1.5033090 H 2.1562739 0.7565901 0.7644558 H 2.3704852 2.4757112 1.1372694 H 2.4279486 1.2710984 2.4414483 # 0 ZPE = 0.4040389 RI-BP86/TZVPP = -2313.83323129000 TiCp2Cl2 RI-BP86/TZVP 23 Energy = -2157.5065888520 Ti -0.0000285 -0.0088867 -0.0000299 Cl 0.0730412 -1.5659067 -1.7612448 Cl -0.0731335 -1.5652559 1.7617731 C 2.1747992 0.2886865 1.0782423 C 2.4218847 -0.2057082 -0.2225089 C 1.9834958 0.7763553 -1.1587428 C 1.4556526 1.8681094 -0.4322125 C 1.5467017 1.5563993 0.9594233 H 2.3664954 -0.2395322 2.0053585 H 2.8249196 -1.1823286 -0.4696058 H 2.0160241 0.6812375 -2.2394142 H 1.0525283 2.7821698 -0.8568593 H 1.2306413 2.1890151 1.7837265 C -1.4557806 1.8682863 0.4310320 C -1.5468185 1.5556890 -0.9599246 C -2.1746777 0.2880235 -1.0778955 C -2.4216676 -0.2054229 0.2229730 C -1.9832198 0.7771288 1.1582857 H -1.0526625 2.7826771 0.8549669 H -1.2309067 2.1878427 -1.7846385 H -2.3665328 -0.2407401 -2.0046715 H -2.8247254 -1.1818543 0.4707750 H -2.0155859 0.6827679 2.2390294 #0 ZPE = 0.1673957 RI-BP86/TZVPP = -2157.53617463751 TiCp2Cl2 RI-BP86/TZVPP 23 Energy = -2157.5362513520 Ti -0.0000142 -0.0096565 -0.0000174 Cl 0.0658428 -1.5578771 -1.7560290 Cl -0.0657672 -1.5578868 1.7559988 C 2.1765011 0.2860671 1.0699774 C 2.4171128 -0.2084977 -0.2302887 C 1.9729811 0.7715382 -1.1634047 C 1.4493820 1.8626069 -0.4354830 C 1.5493487 1.5526709 0.9540405 H 2.3729156 -0.2405109 1.9958888 H 2.8180686 -1.1844202 -0.4789492 H 1.9986868 0.6759269 -2.2431474 H 1.0425970 2.7746163 -0.8583412 H 1.2358864 2.1842631 1.7787885 C -1.4493507 1.8629308 0.4353591 C -1.5495696 1.5526209 -0.9544461 C -2.1766948 0.2857464 -1.0699489 C -2.4170747 -0.2086409 0.2306215 C -1.9728115 0.7716409 1.1637234 H -1.0424506 2.7749994 0.8579782 H -1.2361312 2.1839678 -1.7793941 H -2.3731768 -0.2410988 -1.9956968 H -2.8179540 -1.1845411 0.4794875 H -1.9983346 0.6761220 2.2434807 #0 ZPE = 0.1677540