Entering Link 1 = C:\G09W\l1.exe PID= 3632. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\sp3609\Computational Labs\module 3\Boat TS\1st_opt.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99918 0.20317 0.15032 C 1.87946 -0.44105 -0.18057 C 0.5603 0.21214 -0.4901 C -0.5603 -0.21214 0.4901 C -1.87946 0.44105 0.18057 C -2.99918 -0.20317 -0.15032 H 3.9224 -0.32654 0.3701 H 3.03687 1.28939 0.20996 H 1.89033 -1.53193 -0.22553 H 0.67351 1.30407 -0.47004 H 0.2436 -0.05324 -1.50924 H -0.67351 -1.30407 0.47004 H -0.2436 0.05323 1.50924 H -1.89032 1.53193 0.22553 H -3.03688 -1.28939 -0.20996 H -3.9224 0.32655 -0.3701 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5603 -0.21214 0.4901 C -1.87946 0.44105 0.18057 C -2.99918 -0.20317 -0.15032 C 2.99918 0.20317 0.15032 C 1.87946 -0.44105 -0.18057 C 0.5603 0.21214 -0.4901 H 3.9224 -0.32654 0.3701 H 3.03687 1.28939 0.20996 H 1.89033 -1.53193 -0.22553 H 0.67351 1.30407 -0.47004 H 0.2436 -0.05324 -1.50924 H -0.67351 -1.30407 0.47004 H -0.2436 0.05323 1.50924 H -1.89032 1.53193 0.22553 H -3.03688 -1.28939 -0.20996 H -3.9224 0.32655 -0.3701 Iteration 1 RMS(Cart)= 0.08893485 RMS(Int)= 1.34977938 Iteration 2 RMS(Cart)= 0.07495734 RMS(Int)= 1.28770373 Iteration 3 RMS(Cart)= 0.07083085 RMS(Int)= 1.22971221 Iteration 4 RMS(Cart)= 0.07032911 RMS(Int)= 1.17530838 Iteration 5 RMS(Cart)= 0.07160538 RMS(Int)= 1.12442351 Iteration 6 RMS(Cart)= 0.07319000 RMS(Int)= 1.07757788 Iteration 7 RMS(Cart)= 0.06960302 RMS(Int)= 1.03732294 Iteration 8 RMS(Cart)= 0.06057619 RMS(Int)= 1.00470815 Iteration 9 RMS(Cart)= 0.05047319 RMS(Int)= 0.97939477 Iteration 10 RMS(Cart)= 0.04382210 RMS(Int)= 0.95951445 Iteration 11 RMS(Cart)= 0.04013278 RMS(Int)= 0.94374972 Iteration 12 RMS(Cart)= 0.03867169 RMS(Int)= 0.93084393 Iteration 13 RMS(Cart)= 0.03705221 RMS(Int)= 0.92011412 Iteration 14 RMS(Cart)= 0.03297473 RMS(Int)= 0.91229366 Iteration 15 RMS(Cart)= 0.02843363 RMS(Int)= 0.90725315 Iteration 16 RMS(Cart)= 0.02671136 RMS(Int)= 0.90334260 Iteration 17 RMS(Cart)= 0.02502259 RMS(Int)= 0.89977901 Iteration 18 RMS(Cart)= 0.02380399 RMS(Int)= 0.89649862 Iteration 19 RMS(Cart)= 0.02295555 RMS(Int)= 0.89348520 Iteration 20 RMS(Cart)= 0.02194191 RMS(Int)= 0.89079561 Iteration 21 RMS(Cart)= 0.02045071 RMS(Int)= 0.88804880 Iteration 22 RMS(Cart)= 0.02140565 RMS(Int)= 0.88558792 Iteration 23 RMS(Cart)= 0.02085404 RMS(Int)= 0.88330527 Iteration 24 RMS(Cart)= 0.02165241 RMS(Int)= 0.88111249 Iteration 25 RMS(Cart)= 0.02079605 RMS(Int)= 0.87868399 Iteration 26 RMS(Cart)= 0.02078344 RMS(Int)= 0.87603831 Iteration 27 RMS(Cart)= 0.02211691 RMS(Int)= 0.87316698 Iteration 28 RMS(Cart)= 0.02473497 RMS(Int)= 0.87019704 Iteration 29 RMS(Cart)= 0.02856972 RMS(Int)= 0.86712936 Iteration 30 RMS(Cart)= 0.03394602 RMS(Int)= 0.86387363 Iteration 31 RMS(Cart)= 0.03986009 RMS(Int)= 0.86030117 Iteration 32 RMS(Cart)= 0.03780142 RMS(Int)= 0.85646375 Iteration 33 RMS(Cart)= 0.03337861 RMS(Int)= 0.85296806 Iteration 34 RMS(Cart)= 0.02735508 RMS(Int)= 0.85003165 Iteration 35 RMS(Cart)= 0.02420143 RMS(Int)= 0.84787059 Iteration 36 RMS(Cart)= 0.01978376 RMS(Int)= 0.84662578 Iteration 37 RMS(Cart)= 0.01574740 RMS(Int)= 0.84599657 Iteration 38 RMS(Cart)= 0.00000000 RMS(Int)= 0.84599657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,7) 2.7123 1.0868 4.4858 estimate D2E/DX2 ! ! R3 R(1,8) 2.4724 1.0885 3.908 estimate D2E/DX2 ! ! R4 R(2,3) 1.4038 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,9) 1.9244 1.0919 4.2742 estimate D2E/DX2 ! ! R6 R(3,4) 2.7895 1.5481 6.0196 estimate D2E/DX2 ! ! R7 R(3,10) 2.476 1.098 3.9828 estimate D2E/DX2 ! ! R8 R(3,11) 1.7028 1.0997 3.5192 estimate D2E/DX2 ! ! R9 R(4,5) 1.4038 1.5042 1.3335 estimate D2E/DX2 ! ! R10 R(4,12) 2.476 1.098 3.9828 estimate D2E/DX2 ! ! R11 R(4,13) 1.7028 1.0997 3.5192 estimate D2E/DX2 ! ! R12 R(5,6) 1.4192 1.3335 1.5042 estimate D2E/DX2 ! ! R13 R(5,14) 1.9244 1.0919 4.2742 estimate D2E/DX2 ! ! R14 R(6,15) 2.4724 1.0885 3.908 estimate D2E/DX2 ! ! R15 R(6,16) 2.7123 1.0868 4.4858 estimate D2E/DX2 ! ! R16 R(1,6) 3.5558 6.0196 1.5481 estimate D2E/DX2 ! ! R17 R(1,12) 3.2293 3.9828 1.098 estimate D2E/DX2 ! ! R18 R(1,13) 2.9142 3.5192 1.0997 estimate D2E/DX2 ! ! R19 R(2,14) 3.1841 4.2742 1.0919 estimate D2E/DX2 ! ! R20 R(3,15) 2.5181 3.908 1.0885 estimate D2E/DX2 ! ! R21 R(3,16) 2.9063 4.4858 1.0868 estimate D2E/DX2 ! ! R22 R(4,7) 2.9063 4.4858 1.0868 estimate D2E/DX2 ! ! R23 R(4,8) 2.5181 3.908 1.0885 estimate D2E/DX2 ! ! R24 R(5,9) 3.1841 4.2742 1.0919 estimate D2E/DX2 ! ! R25 R(6,10) 3.2292 3.9828 1.098 estimate D2E/DX2 ! ! R26 R(6,11) 2.9142 3.5192 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,7) 125.3511 121.8691 151.8781 estimate D2E/DX2 ! ! A2 A(2,1,8) 128.7226 121.6515 128.7279 estimate D2E/DX2 ! ! A3 A(7,1,8) 69.5167 116.4789 24.2244 estimate D2E/DX2 ! ! A4 A(1,2,3) 138.5742 125.2858 125.2858 estimate D2E/DX2 ! ! A5 A(1,2,9) 88.2877 118.981 17.3741 estimate D2E/DX2 ! ! A6 A(3,2,9) 129.868 115.7286 119.6043 estimate D2E/DX2 ! ! A7 A(2,3,4) 34.6003 112.6751 28.1506 estimate D2E/DX2 ! ! A8 A(2,3,10) 20.1907 109.7346 20.4139 estimate D2E/DX2 ! ! A9 A(2,3,11) 146.0571 109.7837 45.6944 estimate D2E/DX2 ! ! A10 A(4,3,10) 30.6186 109.6109 19.878 estimate D2E/DX2 ! ! A11 A(4,3,11) 178.6712 108.1906 25.6056 estimate D2E/DX2 ! ! A12 A(10,3,11) 150.6074 106.6559 26.2557 estimate D2E/DX2 ! ! A13 A(3,4,5) 34.6006 112.675 28.1508 estimate D2E/DX2 ! ! A14 A(3,4,12) 30.6187 109.611 19.8781 estimate D2E/DX2 ! ! A15 A(3,4,13) 178.6696 108.1907 25.6056 estimate D2E/DX2 ! ! A16 A(5,4,12) 20.1909 109.7347 20.4139 estimate D2E/DX2 ! ! A17 A(5,4,13) 146.0575 109.7836 45.6944 estimate D2E/DX2 ! ! A18 A(12,4,13) 150.6088 106.656 26.2556 estimate D2E/DX2 ! ! A19 A(4,5,6) 138.5741 125.2858 125.2858 estimate D2E/DX2 ! ! A20 A(4,5,14) 129.867 115.7285 119.604 estimate D2E/DX2 ! ! A21 A(6,5,14) 88.2896 118.981 17.3741 estimate D2E/DX2 ! ! A22 A(5,6,15) 128.7231 121.6515 128.7283 estimate D2E/DX2 ! ! A23 A(5,6,16) 125.3509 121.8691 151.8785 estimate D2E/DX2 ! ! A24 A(15,6,16) 69.5167 116.4789 24.2244 estimate D2E/DX2 ! ! A25 A(2,1,6) 27.348 28.1508 112.675 estimate D2E/DX2 ! ! A26 A(2,1,12) 24.0599 20.4139 109.7347 estimate D2E/DX2 ! ! A27 A(2,1,13) 98.5494 45.6944 109.7836 estimate D2E/DX2 ! ! A28 A(6,1,12) 3.8271 19.8781 109.611 estimate D2E/DX2 ! ! A29 A(6,1,13) 78.5341 25.6056 108.1907 estimate D2E/DX2 ! ! A30 A(12,1,13) 82.2334 26.2556 106.656 estimate D2E/DX2 ! ! A31 A(1,2,14) 96.8063 119.604 115.7285 estimate D2E/DX2 ! ! A32 A(3,2,14) 56.7689 17.3741 118.981 estimate D2E/DX2 ! ! A33 A(2,3,15) 111.4802 128.7283 121.6515 estimate D2E/DX2 ! ! A34 A(2,3,16) 160.7235 151.8785 121.8691 estimate D2E/DX2 ! ! A35 A(15,3,16) 65.7501 24.2244 116.4789 estimate D2E/DX2 ! ! A36 A(5,4,7) 160.724 151.8781 121.8691 estimate D2E/DX2 ! ! A37 A(5,4,8) 111.4795 128.7279 121.6515 estimate D2E/DX2 ! ! A38 A(7,4,8) 65.7501 24.2244 116.4789 estimate D2E/DX2 ! ! A39 A(4,5,9) 56.7681 17.3741 118.981 estimate D2E/DX2 ! ! A40 A(6,5,9) 96.8077 119.6043 115.7286 estimate D2E/DX2 ! ! A41 A(1,6,5) 27.3479 28.1506 112.6751 estimate D2E/DX2 ! ! A42 A(1,6,10) 3.827 19.878 109.6109 estimate D2E/DX2 ! ! A43 A(1,6,11) 78.5334 25.6056 108.1906 estimate D2E/DX2 ! ! A44 A(5,6,10) 24.0599 20.4139 109.7346 estimate D2E/DX2 ! ! A45 A(5,6,11) 98.5486 45.6944 109.7837 estimate D2E/DX2 ! ! A46 A(10,6,11) 82.2325 26.2557 106.6559 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 162.3719 179.5642 143.8503 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -38.3388 0.387 67.4449 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 71.2914 -0.7187 155.4669 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -129.4193 -179.896 79.0616 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -86.526 -118.5881 -26.209 estimate D2E/DX2 ! ! D6 D(1,2,3,10) -23.2141 3.8455 -72.3206 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 95.5249 120.7591 -58.335 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 120.8973 60.6129 -6.7082 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -175.7908 -176.9534 -52.8198 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -57.0518 -60.0399 -38.8342 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 179.9996 179.9998 179.9997 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -142.7381 -57.4971 132.3278 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 59.5085 58.4386 61.7109 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 142.7373 57.4967 -132.3279 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 179.9995 179.9998 -179.9998 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 22.2462 -64.0645 109.3833 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -59.5077 -58.4389 -61.7107 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -22.2454 64.0642 -109.3826 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -179.9988 179.9999 -179.9995 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 86.5254 118.5882 26.2087 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -120.8944 -60.6125 6.708 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 23.2139 -3.8455 72.3203 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 175.7941 176.9539 52.8196 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -95.528 -120.759 58.335 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 57.0522 60.0403 38.8343 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -71.2911 0.7188 -155.4669 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -162.3719 -179.5638 -143.85 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 129.4174 179.8956 -79.0624 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 38.3366 -0.3869 -67.4455 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 75.4517 26.2087 118.5882 estimate D2E/DX2 ! ! D31 D(6,1,2,14) 29.7889 6.708 -60.6125 estimate D2E/DX2 ! ! D32 D(12,1,2,3) 70.9269 72.3203 -3.8455 estimate D2E/DX2 ! ! D33 D(12,1,2,14) 25.2641 52.8196 176.9539 estimate D2E/DX2 ! ! D34 D(13,1,2,3) 118.7128 58.335 -120.759 estimate D2E/DX2 ! ! D35 D(13,1,2,14) 73.0501 38.8343 60.0403 estimate D2E/DX2 ! ! D36 D(2,1,6,5) 179.9998 179.9997 179.9998 estimate D2E/DX2 ! ! D37 D(2,1,6,10) 151.1922 -132.3279 57.4967 estimate D2E/DX2 ! ! D38 D(2,1,6,11) -43.7499 -61.7107 -58.4389 estimate D2E/DX2 ! ! D39 D(12,1,6,5) -151.1924 132.3278 -57.4971 estimate D2E/DX2 ! ! D40 D(12,1,6,10) -180.0 -179.9998 179.9998 estimate D2E/DX2 ! ! D41 D(12,1,6,11) -14.9421 -109.3826 64.0642 estimate D2E/DX2 ! ! D42 D(13,1,6,5) 43.7495 61.7109 58.4386 estimate D2E/DX2 ! ! D43 D(13,1,6,10) 14.9419 109.3833 -64.0645 estimate D2E/DX2 ! ! D44 D(13,1,6,11) 179.9998 -179.9995 179.9999 estimate D2E/DX2 ! ! D45 D(1,2,3,15) 173.9774 -155.4669 0.7188 estimate D2E/DX2 ! ! D46 D(1,2,3,16) -108.2508 -143.85 -179.5638 estimate D2E/DX2 ! ! D47 D(14,2,3,15) -127.9146 -79.0624 179.8956 estimate D2E/DX2 ! ! D48 D(14,2,3,16) -50.1428 -67.4455 -0.3869 estimate D2E/DX2 ! ! D49 D(7,4,5,6) 108.2535 143.8503 179.5642 estimate D2E/DX2 ! ! D50 D(7,4,5,9) 50.1438 67.4449 0.387 estimate D2E/DX2 ! ! D51 D(8,4,5,6) -173.9769 155.4669 -0.7187 estimate D2E/DX2 ! ! D52 D(8,4,5,9) 127.9134 79.0616 -179.896 estimate D2E/DX2 ! ! D53 D(4,5,6,1) -75.4515 -26.209 -118.5881 estimate D2E/DX2 ! ! D54 D(4,5,6,10) -70.9268 -72.3206 3.8455 estimate D2E/DX2 ! ! D55 D(4,5,6,11) -118.7124 -58.335 120.7591 estimate D2E/DX2 ! ! D56 D(9,5,6,1) -29.7879 -6.7082 60.6129 estimate D2E/DX2 ! ! D57 D(9,5,6,10) -25.2633 -52.8198 -176.9534 estimate D2E/DX2 ! ! D58 D(9,5,6,11) -73.0488 -38.8342 -60.0399 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.706631 0.351576 -0.353038 2 6 0 0.513704 -0.399088 -0.519126 3 6 0 -0.730199 -0.271162 -1.156992 4 6 0 0.730189 0.271142 1.156994 5 6 0 -0.513711 0.399078 0.519134 6 6 0 -1.706637 -0.351582 0.353046 7 1 0 3.586846 -0.090783 1.551053 8 1 0 2.074266 2.393999 0.990816 9 1 0 1.515884 -1.981045 -0.075995 10 1 0 1.410306 0.367687 -0.088940 11 1 0 -1.647296 -0.623035 -2.547878 12 1 0 -1.410324 -0.367698 0.088944 13 1 0 1.647324 0.623045 2.547865 14 1 0 -1.515828 1.981074 0.075947 15 1 0 -2.074300 -2.394002 -0.990802 16 1 0 -3.586853 0.090796 -1.551038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419210 0.000000 3 C 2.640508 1.403757 0.000000 4 C 1.800029 1.818090 2.789509 0.000000 5 C 2.385971 1.664523 1.818100 1.403752 0.000000 6 C 3.555754 2.385971 1.800032 2.640500 1.419207 7 H 2.712278 3.718185 5.099306 2.906331 4.256688 8 H 2.472366 3.537883 4.425064 2.518070 3.301488 9 H 2.356747 1.924401 3.022771 2.685131 3.184089 10 H 0.397260 1.255746 2.476010 1.422754 2.018063 11 H 4.125047 2.972525 1.702775 4.492000 3.425827 12 H 3.229259 2.018073 1.422760 2.476014 1.255756 13 H 2.914181 3.425826 4.492014 1.702790 2.972538 14 H 3.636418 3.184068 2.685129 3.022768 1.924414 15 H 4.715971 3.301504 2.518071 4.425064 3.537887 16 H 5.433616 4.256688 2.906330 5.099295 3.718178 6 7 8 9 10 6 C 0.000000 7 H 5.433618 0.000000 8 H 4.715951 2.962416 0.000000 9 H 3.636465 3.241799 4.537718 0.000000 10 H 3.229246 2.763530 2.390117 2.351139 0.000000 11 H 2.914202 6.669391 5.956079 4.237936 4.046830 12 H 0.397255 5.214035 4.536817 3.345563 2.920340 13 H 4.125068 2.294543 2.396447 3.699081 2.659723 14 H 2.356794 5.701387 3.727770 4.991268 3.345515 15 H 2.472365 6.619247 6.637950 3.727846 4.536823 16 H 2.712277 7.817794 6.619217 5.701421 5.214019 11 12 13 14 15 11 H 0.000000 12 H 2.659733 0.000000 13 H 6.194662 4.046860 0.000000 14 H 3.699071 2.351176 4.237943 0.000000 15 H 2.396485 2.390110 5.956109 4.537746 0.000000 16 H 2.294586 2.763518 6.669401 3.241817 2.962414 16 16 H 0.000000 Small interatomic distances encountered: 10 1 12 6 Problem with the distance matrix. Error termination via Lnk1e in C:\G09W\l202.exe at Fri Dec 09 15:01:08 2011. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1