Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e ).chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 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 -2.31568 -1.68614 -0.04253 C -1.8702 -0.45418 -0.16909 C -0.54387 0.16975 -0.5274 C 0.54387 -0.16975 0.5274 C 1.8702 0.45418 0.16909 C 2.31568 1.68614 0.04253 H -3.32614 -1.89584 0.25266 H -2.53082 0.37418 0.0237 H 2.53082 -0.37418 -0.0237 H 1.68658 2.53785 0.22607 H 3.32614 1.89584 -0.25266 H -1.68658 -2.53785 -0.22607 H -0.64927 1.24748 -0.60365 H -0.21029 -0.19833 -1.49174 H 0.21029 0.19833 1.49174 H 0.64927 -1.24748 0.60365 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54387 0.16975 -0.5274 C -1.8702 -0.45418 -0.16909 C -2.95624 0.21895 0.14653 C 2.95624 -0.21895 -0.14653 C 1.8702 0.45418 0.16909 C 0.54387 -0.16975 0.5274 H -0.21005 -0.19759 -1.49283 H -1.89026 -1.53091 -0.16536 H 1.89026 1.53091 0.16536 H 0.64951 -1.24674 0.60256 H 0.21005 0.19759 1.49283 H -0.64951 1.24674 -0.60256 H -3.87296 -0.27455 0.40775 H -2.97488 1.29341 0.15382 H 2.97488 -1.29341 -0.15382 H 3.87296 0.27455 -0.40775 Iteration 1 RMS(Cart)= 0.13185991 RMS(Int)= 1.08527919 Iteration 2 RMS(Cart)= 0.11440879 RMS(Int)= 1.03633388 Iteration 3 RMS(Cart)= 0.10857251 RMS(Int)= 0.98964753 Iteration 4 RMS(Cart)= 0.08498956 RMS(Int)= 0.95533565 Iteration 5 RMS(Cart)= 0.06777874 RMS(Int)= 0.92957889 Iteration 6 RMS(Cart)= 0.06190465 RMS(Int)= 0.90924830 Iteration 7 RMS(Cart)= 0.05817357 RMS(Int)= 0.89326625 Iteration 8 RMS(Cart)= 0.05480837 RMS(Int)= 0.88086030 Iteration 9 RMS(Cart)= 0.05219230 RMS(Int)= 0.87140271 Iteration 10 RMS(Cart)= 0.04992475 RMS(Int)= 0.86445732 Iteration 11 RMS(Cart)= 0.04800032 RMS(Int)= 0.85972559 Iteration 12 RMS(Cart)= 0.04632804 RMS(Int)= 0.85697953 Iteration 13 RMS(Cart)= 0.04483825 RMS(Int)= 0.85602950 Iteration 14 RMS(Cart)= 0.03958910 RMS(Int)= 0.85661362 Iteration 15 RMS(Cart)= 0.03831253 RMS(Int)= 0.85808703 Iteration 16 RMS(Cart)= 0.03776294 RMS(Int)= 0.86003565 Iteration 17 RMS(Cart)= 0.01378825 RMS(Int)= 0.86174993 Iteration 18 RMS(Cart)= 0.00600158 RMS(Int)= 0.86292815 Iteration 19 RMS(Cart)= 0.00380145 RMS(Int)= 0.86374423 Iteration 20 RMS(Cart)= 0.00264975 RMS(Int)= 0.86431993 Iteration 21 RMS(Cart)= 0.00190766 RMS(Int)= 0.86473235 Iteration 22 RMS(Cart)= 0.00139301 RMS(Int)= 0.86503159 Iteration 23 RMS(Cart)= 0.00102428 RMS(Int)= 0.86525092 Iteration 24 RMS(Cart)= 0.00067744 RMS(Int)= 0.86541051 Iteration 25 RMS(Cart)= 0.00046673 RMS(Int)= 0.86552865 Iteration 26 RMS(Cart)= 0.00032832 RMS(Int)= 0.86561693 Iteration 27 RMS(Cart)= 0.00023433 RMS(Int)= 0.86568348 Iteration 28 RMS(Cart)= 0.00016944 RMS(Int)= 0.86573406 Iteration 29 RMS(Cart)= 0.00012403 RMS(Int)= 0.86577279 Iteration 30 RMS(Cart)= 0.00009187 RMS(Int)= 0.86580262 Iteration 31 RMS(Cart)= 0.00006882 RMS(Int)= 0.86582574 Iteration 32 RMS(Cart)= 0.00005209 RMS(Int)= 0.86584373 Iteration 33 RMS(Cart)= 0.00003981 RMS(Int)= 0.86585780 Iteration 34 RMS(Cart)= 0.00003069 RMS(Int)= 0.86586884 Iteration 35 RMS(Cart)= 0.00002383 RMS(Int)= 0.86587754 Iteration 36 RMS(Cart)= 0.00001862 RMS(Int)= 0.86588440 Iteration 37 RMS(Cart)= 0.00001463 RMS(Int)= 0.86588983 Iteration 38 RMS(Cart)= 0.00001154 RMS(Int)= 0.86589413 Iteration 39 RMS(Cart)= 0.00000914 RMS(Int)= 0.86589755 Iteration 40 RMS(Cart)= 0.00000725 RMS(Int)= 0.86590028 Iteration 41 RMS(Cart)= 0.00000577 RMS(Int)= 0.86590244 Iteration 42 RMS(Cart)= 0.00000460 RMS(Int)= 0.86590417 Iteration 43 RMS(Cart)= 0.00000367 RMS(Int)= 0.86590555 Iteration 44 RMS(Cart)= 0.00000294 RMS(Int)= 0.86590665 Iteration 45 RMS(Cart)= 0.00000235 RMS(Int)= 0.86590754 Iteration 46 RMS(Cart)= 0.00000188 RMS(Int)= 0.86590824 Iteration 47 RMS(Cart)= 0.00000151 RMS(Int)= 0.86590881 Iteration 48 RMS(Cart)= 0.00000121 RMS(Int)= 0.86590926 Iteration 49 RMS(Cart)= 0.00000097 RMS(Int)= 0.86590962 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.86590991 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.86591014 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.86591033 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.86591048 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.86591060 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.86591069 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.86591077 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.86591083 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.86591088 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.7185 0.1822 0.2314 1.2704 2 10.8275 6.8491 -3.9466 -3.9784 1.0081 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6366 -0.1822 -0.2148 1.1793 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 7.0968 4.1415 4.1625 1.0051 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6262 -0.1822 -0.2253 1.2367 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.7185 0.1822 0.2314 1.2703 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 0.6040 1.1017 0.6697 0.4978 0.7432 18 2.1270 1.8812 -0.1038 -0.2458 2.3683 19 2.1262 2.3170 -0.1035 0.1908 -1.8431 20 2.6297 2.2985 -0.3694 -0.3312 0.8967 21 1.5666 1.4101 0.1715 -0.1565 -0.9126 22 2.0300 2.0789 -0.0750 0.0489 -0.6520 23 2.3566 2.2088 -0.0892 -0.1479 1.6581 24 2.0888 2.1241 -0.0364 0.0353 -0.9685 25 1.8376 1.8707 0.1256 0.0331 0.2637 26 1.9434 1.1034 -0.7154 -0.8400 1.1742 27 1.9197 1.9224 0.1037 0.0027 0.0260 28 1.9189 2.3298 0.1037 0.4109 3.9641 29 1.9101 2.0967 0.3188 0.1866 0.5853 30 1.8905 1.7878 -0.1141 -0.1027 0.9005 31 1.8800 2.0017 0.0750 0.1217 1.6228 32 1.9434 0.9697 -0.7154 -0.9737 1.3610 33 1.8905 1.8180 -0.1141 -0.0725 0.6354 34 1.9101 2.3575 0.3188 0.4474 1.4034 35 1.9189 2.1601 0.1037 0.2412 2.3266 36 1.9197 1.9424 0.1037 0.0228 0.2196 37 1.8800 2.0180 0.0750 0.1381 1.8406 38 2.3566 2.2962 -0.0892 -0.0604 0.6777 39 1.8376 1.9157 0.1256 0.0781 0.6215 40 2.0888 2.0632 -0.0364 -0.0256 0.7039 41 0.6040 1.0155 0.6697 0.4116 0.6145 42 1.5666 1.5652 0.1715 -0.0014 -0.0080 43 2.6297 2.3694 -0.3694 -0.2604 0.7049 44 2.1262 2.2070 -0.1035 0.0808 -0.7805 45 2.1270 1.9253 -0.1038 -0.2017 1.9431 46 2.0300 2.1235 -0.0750 0.0936 -1.2473 47 0.4103 0.7571 0.7955 0.3468 0.4359 48 -2.7094 -1.9115 0.7937 0.7978 1.0053 49 3.1163 2.9974 -2.6510 -0.1190 0.0449 50 -0.0033 0.3288 0.4887 0.3321 0.6795 51 -0.0218 -0.0202 -0.0482 0.0015 -0.0319 52 -3.1414 -2.6888 3.0915 0.4526 0.1464 53 -3.1416 3.1344 0.0000 6.2760 54 0.3638 0.7845 0.3264 0.4207 1.2892 55 -2.3210 -1.6295 0.6462 0.6915 1.0701 56 2.3210 1.5566 -0.6462 -0.7645 1.1831 57 -0.4568 -0.7934 -0.3198 -0.3366 1.0523 58 3.1416 3.0758 0.0000 -0.0658 59 -0.3638 -0.5560 -0.3264 -0.1923 0.5891 60 -3.1416 -2.9059 3.1416 0.2356 0.0750 61 0.4568 0.9632 0.3198 0.5064 1.5834 62 -1.1139 -0.7762 0.3228 0.3377 1.0463 63 3.0488 -2.7736 -3.0874 -5.8224 1.8859 64 0.9814 0.6476 -0.4812 -0.3338 0.6937 65 2.0079 1.9476 0.3232 -0.0603 -0.1865 66 -0.1126 -0.0498 0.0546 0.0628 1.1495 67 -2.1800 -2.9117 -0.4807 -0.7318 1.5222 68 -3.1416 3.0487 0.0000 6.1903 69 -1.0296 -1.1146 0.3092 -0.0850 -0.2749 70 1.0155 1.5419 0.6710 0.5264 0.7845 71 -1.0155 -1.5100 -0.6710 -0.4945 0.7370 72 1.0965 0.6099 -0.3618 -0.4866 1.3450 73 3.1416 -3.0168 0.0000 -6.1584 74 1.0296 0.7326 -0.3092 -0.2969 0.9603 75 3.1416 2.8526 -3.1416 -0.2890 0.0920 76 -1.0965 -0.7741 0.3618 0.3224 0.8910 77 1.1139 0.9347 -0.3228 -0.1792 0.5553 78 -2.0079 -2.0640 -0.3232 -0.0561 0.1737 79 -0.9814 -0.5344 0.4812 0.4470 0.9290 80 2.1800 2.7501 0.4807 0.5701 1.1859 81 -3.0488 -3.0646 3.0874 -0.0159 -0.0051 82 0.1126 0.2198 -0.0546 0.1072 -1.9631 83 -0.4103 -1.0095 -0.7955 -0.5992 0.7532 84 0.0218 0.0761 0.0482 0.0543 1.1266 85 -3.1163 2.9696 2.6510 6.0860 2.2957 86 2.7094 1.9794 -0.7937 -0.7299 0.9197 87 3.1414 3.0650 -3.0915 -0.0764 0.0247 88 0.0033 -0.3246 -0.4887 -0.3279 0.6710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4386 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 3.6244 5.7297 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.3952 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7555 1.5528 5.9359 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.3897 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4386 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 63.1244 34.6043 111.3488 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.7823 121.8675 109.9726 estimate D2E/DX2 ! ! A3 A(2,1,12) 132.7536 121.8227 109.9612 estimate D2E/DX2 ! ! A4 A(6,1,7) 131.6954 150.6729 108.3445 estimate D2E/DX2 ! ! A5 A(6,1,12) 80.793 89.76 109.4122 estimate D2E/DX2 ! ! A6 A(7,1,12) 119.1114 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.5528 135.0241 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 121.7006 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,8) 107.1854 105.2875 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 63.2178 111.3488 29.3678 estimate D2E/DX2 ! ! A11 A(2,3,13) 110.1438 109.9896 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 133.4879 109.9442 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 120.1302 109.4386 145.9727 estimate D2E/DX2 ! ! A14 A(4,3,14) 102.4306 108.3175 95.2423 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.6884 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.5596 111.3488 29.3678 estimate D2E/DX2 ! ! A17 A(3,4,15) 104.1637 108.3175 95.2423 estimate D2E/DX2 ! ! A18 A(3,4,16) 135.0746 109.4386 145.9727 estimate D2E/DX2 ! ! A19 A(5,4,15) 123.7627 109.9442 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 111.294 109.9896 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 115.6247 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 131.5615 135.0241 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 109.7599 105.2875 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 118.211 119.6797 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 58.1846 34.6043 111.3488 estimate D2E/DX2 ! ! A26 A(1,6,10) 89.6817 89.76 109.4122 estimate D2E/DX2 ! ! A27 A(1,6,11) 135.7551 150.6729 108.3445 estimate D2E/DX2 ! ! A28 A(5,6,10) 126.4518 121.8227 109.9612 estimate D2E/DX2 ! ! A29 A(5,6,11) 110.3108 121.8675 109.9726 estimate D2E/DX2 ! ! A30 A(10,6,11) 121.6697 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 43.3767 23.5077 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -109.5225 -155.2356 -64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 171.7359 178.5534 -125.2257 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 18.8367 -0.1899 55.8156 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -1.1583 -1.2464 -6.7722 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -154.0576 -179.9897 174.2691 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 179.5887 -180.0 -180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 44.948 20.8416 58.2398 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -93.3643 -132.9846 -58.9374 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 89.1838 132.9846 58.9374 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -45.4569 -26.1738 -62.8228 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 176.2308 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -31.858 -20.8416 -58.2398 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -166.4987 -180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 55.189 26.1738 62.8228 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -44.4748 -63.8246 -26.8372 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -158.9168 174.6817 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 37.1047 56.2282 1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 111.59 115.0435 152.081 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -2.852 -6.4502 -0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -166.8305 -124.9037 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 174.6762 -180.0 -180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -63.8612 -58.9904 -23.5562 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 88.3452 58.1861 135.0765 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -86.5186 -58.1861 -135.0765 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 34.944 62.8235 21.3673 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -172.8496 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 41.9773 58.9904 23.5562 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 163.4399 180.0 -180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -44.3537 -62.8235 -21.3673 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 53.5546 63.8246 26.8372 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -118.2594 -115.0435 -152.081 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -30.6181 -56.2282 -1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 157.5679 124.9037 179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -175.5913 -174.6817 179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 12.5948 6.4502 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -57.8405 -23.5077 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 4.3591 1.2464 6.7722 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 170.1468 -178.5534 125.2257 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 113.4127 155.2356 64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.6124 179.9897 -174.2691 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -18.6 0.1899 -55.8156 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -1.453421 -1.135971 -0.177706 2 6 0 -1.631921 0.203683 -0.670651 3 6 0 -0.732183 0.927850 -1.453437 4 6 0 0.697429 -0.953499 1.465518 5 6 0 1.456409 -0.270001 0.523142 6 6 0 1.398306 1.088859 0.054495 7 1 0 -2.259294 -1.344471 0.509572 8 1 0 -2.252883 0.917783 -0.156618 9 1 0 2.102542 -0.959489 0.006536 10 1 0 0.751695 1.868971 0.427441 11 1 0 2.258111 1.310593 -0.559364 12 1 0 -0.660132 -1.859427 -0.292044 13 1 0 -0.934211 1.984980 -1.370284 14 1 0 -0.060554 0.658738 -2.254850 15 1 0 0.247426 -0.484870 2.327871 16 1 0 1.072681 -1.953728 1.620380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438587 0.000000 3 C 2.531211 1.395242 0.000000 4 C 2.712865 3.365733 3.755470 0.000000 5 C 3.115799 3.344742 3.183024 1.389709 0.000000 6 C 3.624380 3.239081 2.615103 2.579425 1.438577 7 H 1.079470 2.045313 3.368815 3.131917 3.867961 8 H 2.203972 1.076924 1.998593 3.851930 3.953701 9 H 3.565104 3.969605 3.705298 2.025587 1.076924 10 H 3.776032 3.108153 2.573967 3.007803 2.254103 11 H 4.461705 4.045983 3.144473 3.414965 2.076734 12 H 1.079708 2.311740 3.020420 2.398479 2.769576 13 H 3.381148 2.036984 1.079470 4.397576 3.792765 14 H 3.078244 2.277269 1.079708 4.124922 3.298632 15 H 3.097536 3.605161 4.153757 1.079708 2.182855 16 H 3.206716 4.149472 4.583598 1.079470 2.046000 6 7 8 9 10 6 C 0.000000 7 H 4.416585 0.000000 8 H 3.661286 2.358314 0.000000 9 H 2.166559 4.407592 4.745577 0.000000 10 H 1.079708 4.404430 3.205210 3.162615 0.000000 11 H 1.079470 5.347797 4.545940 2.344722 1.885434 12 H 3.612429 1.861475 3.204387 2.920857 4.051156 13 H 2.876398 4.046597 2.085855 4.448304 2.467297 14 H 2.765204 4.060706 3.045651 3.522998 3.052721 15 H 2.994893 3.213840 3.793635 3.009205 3.066999 16 H 3.437348 3.564708 4.739480 2.157224 4.017357 11 12 13 14 15 11 H 0.000000 12 H 4.317016 0.000000 13 H 3.362039 4.002148 0.000000 14 H 2.945470 3.248578 1.817871 0.000000 15 H 3.950021 3.094676 4.601388 4.733289 0.000000 16 H 4.100283 2.582421 5.337144 4.809013 1.827330 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119977 -1.405368 -0.280535 2 6 0 -1.715657 -0.195713 0.220896 3 6 0 -1.466291 1.101497 -0.228284 4 6 0 1.520457 -1.119323 0.272571 5 6 0 1.574043 0.159974 -0.267632 6 6 0 1.089736 1.423364 0.221036 7 1 0 -1.412673 -2.212693 0.373536 8 1 0 -2.072804 -0.118514 1.233936 9 1 0 1.947590 0.113769 -1.276637 10 1 0 0.628364 1.606058 1.179957 11 1 0 1.464152 2.230146 -0.390659 12 1 0 -0.408658 -1.599842 -1.069189 13 1 0 -1.742647 1.817355 0.530945 14 1 0 -1.278568 1.527252 -1.202584 15 1 0 1.522987 -1.323580 1.332779 16 1 0 2.058397 -1.826536 -0.340393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2698278 2.7120592 1.8278433 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6185904191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723321. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.526573441 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.19185 -11.18840 -11.17865 -11.17734 -11.17323 Alpha occ. eigenvalues -- -11.16705 -1.06103 -1.03954 -0.92430 -0.89692 Alpha occ. eigenvalues -- -0.75583 -0.73925 -0.63643 -0.62977 -0.61763 Alpha occ. eigenvalues -- -0.59797 -0.51572 -0.51134 -0.51039 -0.49117 Alpha occ. eigenvalues -- -0.43541 -0.34259 -0.23936 Alpha virt. eigenvalues -- 0.06321 0.18042 0.26142 0.26581 0.27697 Alpha virt. eigenvalues -- 0.31277 0.33107 0.34513 0.35079 0.36133 Alpha virt. eigenvalues -- 0.38712 0.41408 0.42784 0.50121 0.51893 Alpha virt. eigenvalues -- 0.56162 0.58697 0.85021 0.87571 0.94005 Alpha virt. eigenvalues -- 0.96455 0.97607 1.01994 1.02550 1.04961 Alpha virt. eigenvalues -- 1.05485 1.07144 1.10760 1.11158 1.16194 Alpha virt. eigenvalues -- 1.17793 1.25797 1.29669 1.30677 1.32601 Alpha virt. eigenvalues -- 1.33186 1.34708 1.36117 1.38984 1.40654 Alpha virt. eigenvalues -- 1.43464 1.46437 1.50986 1.57691 1.60730 Alpha virt. eigenvalues -- 1.73227 1.78889 1.85618 2.03272 2.15868 Alpha virt. eigenvalues -- 2.25304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.242286 0.458281 -0.078794 0.059978 -0.011885 -0.008538 2 C 0.458281 5.219721 0.397955 -0.004123 -0.011050 -0.009836 3 C -0.078794 0.397955 5.286860 -0.007779 -0.005246 0.084535 4 C 0.059978 -0.004123 -0.007779 5.311852 0.425328 -0.061984 5 C -0.011885 -0.011050 -0.005246 0.425328 5.200741 0.431431 6 C -0.008538 -0.009836 0.084535 -0.061984 0.431431 5.271120 7 H 0.381083 -0.066904 0.003693 -0.000786 0.000204 0.000046 8 H -0.034786 0.414835 -0.067312 -0.000361 -0.000015 0.000699 9 H 0.000476 0.000029 -0.000353 -0.061870 0.408197 -0.040565 10 H 0.000256 -0.000107 -0.005550 0.000584 -0.034781 0.389665 11 H 0.000038 0.000085 -0.000877 0.002403 -0.062386 0.387128 12 H 0.383244 -0.023768 -0.000811 -0.000853 -0.001504 -0.000027 13 H 0.003331 -0.068833 0.389745 0.000023 0.000239 -0.001925 14 H -0.000173 -0.025934 0.384207 -0.000081 -0.000732 0.000090 15 H -0.000094 -0.000259 -0.000051 0.391138 -0.042748 -0.000611 16 H -0.000625 0.000083 0.000025 0.392341 -0.064900 0.002758 7 8 9 10 11 12 1 C 0.381083 -0.034786 0.000476 0.000256 0.000038 0.383244 2 C -0.066904 0.414835 0.000029 -0.000107 0.000085 -0.023768 3 C 0.003693 -0.067312 -0.000353 -0.005550 -0.000877 -0.000811 4 C -0.000786 -0.000361 -0.061870 0.000584 0.002403 -0.000853 5 C 0.000204 -0.000015 0.408197 -0.034781 -0.062386 -0.001504 6 C 0.000046 0.000699 -0.040565 0.389665 0.387128 -0.000027 7 H 0.494198 -0.002573 -0.000002 -0.000002 0.000000 -0.020609 8 H -0.002573 0.467218 -0.000001 0.000029 -0.000002 0.001070 9 H -0.000002 -0.000001 0.485549 0.001459 -0.001847 0.000354 10 H -0.000002 0.000029 0.001459 0.438897 -0.018584 0.000009 11 H 0.000000 -0.000002 -0.001847 -0.018584 0.486907 -0.000003 12 H -0.020609 0.001070 0.000354 0.000009 -0.000003 0.405551 13 H -0.000120 -0.004076 0.000002 0.000082 -0.000013 0.000002 14 H -0.000007 0.002033 0.000023 0.000036 0.000074 0.000309 15 H 0.000004 0.000013 0.002688 0.000572 -0.000014 0.000272 16 H 0.000009 0.000000 -0.004475 -0.000020 -0.000093 -0.000366 13 14 15 16 1 C 0.003331 -0.000173 -0.000094 -0.000625 2 C -0.068833 -0.025934 -0.000259 0.000083 3 C 0.389745 0.384207 -0.000051 0.000025 4 C 0.000023 -0.000081 0.391138 0.392341 5 C 0.000239 -0.000732 -0.042748 -0.064900 6 C -0.001925 0.000090 -0.000611 0.002758 7 H -0.000120 -0.000007 0.000004 0.000009 8 H -0.004076 0.002033 0.000013 0.000000 9 H 0.000002 0.000023 0.002688 -0.004475 10 H 0.000082 0.000036 0.000572 -0.000020 11 H -0.000013 0.000074 -0.000014 -0.000093 12 H 0.000002 0.000309 0.000272 -0.000366 13 H 0.504756 -0.025393 0.000001 0.000000 14 H -0.025393 0.432387 0.000000 0.000000 15 H 0.000001 0.000000 0.466904 -0.026083 16 H 0.000000 0.000000 -0.026083 0.506876 Mulliken charges: 1 1 C -0.394080 2 C -0.280175 3 C -0.380246 4 C -0.445808 5 C -0.230891 6 C -0.443985 7 H 0.211767 8 H 0.223229 9 H 0.210337 10 H 0.227456 11 H 0.207185 12 H 0.257133 13 H 0.202179 14 H 0.233161 15 H 0.208269 16 H 0.194469 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074820 2 C -0.056947 3 C 0.055095 4 C -0.043070 5 C -0.020554 6 C -0.009344 Electronic spatial extent (au): = 710.4578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0258 Y= 0.2363 Z= 0.0580 Tot= 0.2446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6825 YY= -36.6078 ZZ= -36.8941 XY= -1.7307 XZ= -3.3806 YZ= -0.1983 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9544 YY= 2.1203 ZZ= 1.8341 XY= -1.7307 XZ= -3.3806 YZ= -0.1983 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8268 YYY= 1.4039 ZZZ= 1.0772 XYY= 0.3014 XXY= -0.3579 XXZ= 1.1392 XZZ= 0.5550 YZZ= 0.8944 YYZ= -0.3457 XYZ= 0.2349 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -595.3996 YYYY= -351.6088 ZZZZ= -83.2889 XXXY= -11.1961 XXXZ= -23.1846 YYYX= -1.5200 YYYZ= -3.2081 ZZZX= -5.0489 ZZZY= -1.6109 XXYY= -145.3648 XXZZ= -100.7126 YYZZ= -68.8690 XXYZ= -4.3397 YYXZ= -6.5673 ZZXY= -5.4916 N-N= 2.126185904191D+02 E-N=-9.627405305322D+02 KE= 2.304925209530D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018728273 0.060513038 0.015764596 2 6 0.062455062 -0.038840235 0.008845110 3 6 0.014137683 0.013388727 0.010961881 4 6 0.016096981 0.017825403 -0.005176832 5 6 -0.024782365 0.027201008 0.002350840 6 6 -0.011485462 -0.053940617 -0.001405600 7 1 0.008249166 -0.017396993 0.001512655 8 1 -0.016806258 -0.020465330 0.004949881 9 1 0.007469985 0.011690820 -0.007710563 10 1 0.013412764 -0.007607495 0.008303520 11 1 -0.011704092 0.013290228 -0.004902655 12 1 -0.014280816 0.008014180 -0.021210611 13 1 0.006406534 0.000582665 -0.013554395 14 1 -0.008453223 -0.011044076 0.009328703 15 1 -0.007294894 -0.000019590 -0.011389832 16 1 -0.014692791 -0.003191731 0.003333301 ------------------------------------------------------------------- Cartesian Forces: Max 0.062455062 RMS 0.019839654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037459078 RMS 0.011002133 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00463 0.00902 0.01143 0.01840 0.01847 Eigenvalues --- 0.01900 0.01979 0.02083 0.02186 0.02579 Eigenvalues --- 0.03059 0.03338 0.03495 0.04206 0.05675 Eigenvalues --- 0.06783 0.09157 0.09902 0.10349 0.10635 Eigenvalues --- 0.11676 0.13194 0.13605 0.13831 0.14833 Eigenvalues --- 0.15873 0.18206 0.21269 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.37481 0.39774 Eigenvalues --- 0.44398 0.469111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D24 D30 D12 D25 1 0.24496 0.23928 0.23893 0.23052 0.22950 D26 D22 D28 D23 D29 1 0.22608 0.22382 0.22347 0.22040 0.22006 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03313 0.03313 -0.00352 0.01840 2 R2 -0.63509 -0.63509 -0.00020 0.00902 3 R3 0.00178 0.00178 -0.01294 0.01143 4 R4 0.00148 0.00148 0.00006 0.00463 5 R5 -0.02897 -0.02897 -0.00655 0.01847 6 R6 0.00000 0.00000 -0.00173 0.01900 7 R7 0.66258 0.66258 -0.00749 0.01979 8 R8 -0.00178 -0.00178 0.00054 0.02083 9 R9 -0.00148 -0.00148 0.00078 0.02186 10 R10 -0.03502 -0.03502 -0.00104 0.02579 11 R11 -0.00148 -0.00148 -0.00818 0.03059 12 R12 -0.00178 -0.00178 -0.00582 0.03338 13 R13 0.03513 0.03513 0.01037 0.03495 14 R14 0.00000 0.00000 -0.00384 0.04206 15 R15 0.00148 0.00148 -0.02589 0.05675 16 R16 0.00178 0.00178 -0.00420 0.06783 17 A1 0.07728 0.07728 0.00486 0.09157 18 A2 0.00437 0.00437 -0.00167 0.09902 19 A3 0.01653 0.01653 -0.00664 0.10349 20 A4 -0.02924 -0.02924 0.00464 0.10635 21 A5 -0.00716 -0.00716 0.00568 0.11676 22 A6 -0.01429 -0.01429 0.00288 0.13194 23 A7 -0.01352 -0.01352 -0.00848 0.13605 24 A8 0.00598 0.00598 0.00786 0.13831 25 A9 0.00581 0.00581 0.01467 0.14833 26 A10 -0.08630 -0.08630 0.01065 0.15873 27 A11 -0.01669 -0.01669 0.00654 0.18206 28 A12 0.01701 0.01701 0.00872 0.21269 29 A13 0.02721 0.02721 0.00226 0.36029 30 A14 0.00257 0.00257 -0.00740 0.36030 31 A15 0.01528 0.01528 0.00056 0.36030 32 A16 -0.09099 -0.09099 -0.00681 0.36030 33 A17 -0.01183 -0.01183 -0.00062 0.36058 34 A18 0.02177 0.02177 -0.00201 0.36058 35 A19 0.01588 0.01588 -0.00008 0.36058 36 A20 0.01220 0.01220 -0.00122 0.36058 37 A21 0.01127 0.01127 -0.00076 0.36369 38 A22 -0.01527 -0.01527 0.00035 0.36369 39 A23 0.01673 0.01673 -0.02130 0.37481 40 A24 -0.00167 -0.00167 -0.00306 0.39774 41 A25 0.07702 0.07702 0.01323 0.44398 42 A26 0.01023 0.01023 -0.00359 0.46911 43 A27 -0.02932 -0.02932 0.000001000.00000 44 A28 0.00388 0.00388 0.000001000.00000 45 A29 -0.00673 -0.00673 0.000001000.00000 46 A30 -0.01163 -0.01163 0.000001000.00000 47 D1 0.08776 0.08776 0.000001000.00000 48 D2 0.09091 0.09091 0.000001000.00000 49 D3 0.05387 0.05387 0.000001000.00000 50 D4 0.05702 0.05702 0.000001000.00000 51 D5 -0.01104 -0.01104 0.000001000.00000 52 D6 -0.00790 -0.00790 0.000001000.00000 53 D7 0.00096 0.00096 0.000001000.00000 54 D8 0.05257 0.05257 0.000001000.00000 55 D9 0.09172 0.09172 0.000001000.00000 56 D10 -0.08848 -0.08848 0.000001000.00000 57 D11 -0.03688 -0.03688 0.000001000.00000 58 D12 0.00227 0.00227 0.000001000.00000 59 D13 -0.05181 -0.05181 0.000001000.00000 60 D14 -0.00021 -0.00021 0.000001000.00000 61 D15 0.03894 0.03894 0.000001000.00000 62 D16 0.01566 0.01566 0.000001000.00000 63 D17 -0.00668 -0.00668 0.000001000.00000 64 D18 -0.08069 -0.08069 0.000001000.00000 65 D19 0.01377 0.01377 0.000001000.00000 66 D20 -0.00857 -0.00857 0.000001000.00000 67 D21 -0.08258 -0.08258 0.000001000.00000 68 D22 -0.00732 -0.00732 0.000001000.00000 69 D23 0.03097 0.03097 0.000001000.00000 70 D24 0.08490 0.08490 0.000001000.00000 71 D25 -0.08324 -0.08324 0.000001000.00000 72 D26 -0.04495 -0.04495 0.000001000.00000 73 D27 0.00898 0.00898 0.000001000.00000 74 D28 -0.03965 -0.03965 0.000001000.00000 75 D29 -0.00136 -0.00136 0.000001000.00000 76 D30 0.05257 0.05257 0.000001000.00000 77 D31 -0.01977 -0.01977 0.000001000.00000 78 D32 -0.01839 -0.01839 0.000001000.00000 79 D33 0.07658 0.07658 0.000001000.00000 80 D34 0.07796 0.07796 0.000001000.00000 81 D35 0.00681 0.00681 0.000001000.00000 82 D36 0.00819 0.00819 0.000001000.00000 83 D37 -0.09357 -0.09357 0.000001000.00000 84 D38 0.00863 0.00863 0.000001000.00000 85 D39 -0.05773 -0.05773 0.000001000.00000 86 D40 -0.09399 -0.09399 0.000001000.00000 87 D41 0.00821 0.00821 0.000001000.00000 88 D42 -0.05814 -0.05814 0.000001000.00000 RFO step: Lambda0=1.904926156D-02 Lambda=-2.51485885D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.059 Iteration 1 RMS(Cart)= 0.04137286 RMS(Int)= 0.00213097 Iteration 2 RMS(Cart)= 0.00312483 RMS(Int)= 0.00021159 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00021159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71853 -0.03746 0.00000 0.00707 0.00701 2.72555 R2 6.84909 -0.02564 0.00000 -0.22040 -0.22030 6.62879 R3 2.03990 -0.00184 0.00000 0.00043 0.00043 2.04033 R4 2.04035 -0.01362 0.00000 -0.00057 -0.00057 2.03978 R5 2.63662 0.02006 0.00000 -0.00856 -0.00840 2.62823 R6 2.03509 -0.00152 0.00000 -0.00012 -0.00012 2.03498 R7 7.09681 -0.03210 0.00000 0.19305 0.19286 7.28967 R8 2.03990 -0.00167 0.00000 -0.00070 -0.00070 2.03921 R9 2.04035 -0.00943 0.00000 -0.00120 -0.00120 2.03916 R10 2.62617 0.00470 0.00000 -0.01144 -0.01122 2.61494 R11 2.04035 -0.00607 0.00000 -0.00094 -0.00094 2.03941 R12 2.03990 -0.00167 0.00000 -0.00070 -0.00070 2.03921 R13 2.71852 -0.02945 0.00000 0.00826 0.00820 2.72672 R14 2.03509 0.00070 0.00000 0.00005 0.00005 2.03514 R15 2.04035 -0.01066 0.00000 -0.00035 -0.00035 2.04001 R16 2.03990 -0.00380 0.00000 0.00028 0.00028 2.04018 A1 1.10173 -0.01219 0.00000 0.02102 0.02131 1.12303 A2 1.88116 0.02067 0.00000 0.00682 0.00693 1.88809 A3 2.31699 -0.01668 0.00000 0.00064 0.00036 2.31734 A4 2.29852 0.00759 0.00000 -0.00842 -0.00898 2.28953 A5 1.41010 0.00245 0.00000 0.00036 0.00060 1.41071 A6 2.07889 -0.00294 0.00000 -0.00481 -0.00492 2.07397 A7 2.20876 0.01103 0.00000 -0.00485 -0.00469 2.20407 A8 2.12408 -0.02197 0.00000 -0.00067 -0.00086 2.12321 A9 1.87074 0.01552 0.00000 0.00631 0.00637 1.87710 A10 1.10336 -0.00571 0.00000 -0.02955 -0.02928 1.07407 A11 1.92237 0.01290 0.00000 -0.00197 -0.00184 1.92053 A12 2.32980 -0.01257 0.00000 0.00192 0.00163 2.33144 A13 2.09667 0.00155 0.00000 0.01007 0.01005 2.10672 A14 1.78775 0.00268 0.00000 0.00086 0.00067 1.78842 A15 2.00169 -0.00097 0.00000 0.00493 0.00487 2.00656 A16 0.96970 -0.01050 0.00000 -0.03165 -0.03130 0.93840 A17 1.81800 -0.00109 0.00000 -0.00505 -0.00510 1.81290 A18 2.35750 -0.00031 0.00000 0.00642 0.00644 2.36394 A19 2.16007 -0.00430 0.00000 0.00481 0.00435 2.16441 A20 1.94245 0.01205 0.00000 0.00749 0.00752 1.94997 A21 2.01803 -0.00059 0.00000 0.00373 0.00365 2.02168 A22 2.29618 -0.00385 0.00000 -0.00753 -0.00732 2.28886 A23 1.91567 0.01744 0.00000 0.00914 0.00907 1.92475 A24 2.06317 -0.01330 0.00000 -0.00172 -0.00186 2.06131 A25 1.01551 0.00512 0.00000 0.02403 0.02424 1.03975 A26 1.56524 -0.00014 0.00000 0.00478 0.00515 1.57039 A27 2.36937 -0.00007 0.00000 -0.01019 -0.01072 2.35865 A28 2.20700 -0.00502 0.00000 -0.00194 -0.00231 2.20469 A29 1.92529 0.00516 0.00000 0.00154 0.00174 1.92702 A30 2.12354 -0.00198 0.00000 -0.00479 -0.00488 2.11865 D1 0.75707 0.00731 0.00000 0.03033 0.03073 0.78780 D2 -1.91153 -0.00896 0.00000 0.02649 0.02680 -1.88473 D3 2.99736 0.00760 0.00000 0.01838 0.01868 3.01604 D4 0.32876 -0.00867 0.00000 0.01455 0.01475 0.34351 D5 -0.02022 -0.00334 0.00000 -0.00792 -0.00782 -0.02803 D6 -2.68881 -0.01961 0.00000 -0.01175 -0.01175 -2.70056 D7 3.13441 0.00370 0.00000 0.00012 0.00020 3.13461 D8 0.78449 0.01343 0.00000 0.02181 0.02180 0.80630 D9 -1.62951 0.01735 0.00000 0.03491 0.03490 -1.59462 D10 1.55655 -0.01124 0.00000 -0.03250 -0.03243 1.52412 D11 -0.79337 -0.00150 0.00000 -0.01081 -0.01083 -0.80420 D12 3.07581 0.00241 0.00000 0.00229 0.00227 3.07808 D13 -0.55603 -0.01211 0.00000 -0.02325 -0.02320 -0.57922 D14 -2.90595 -0.00237 0.00000 -0.00156 -0.00159 -2.90754 D15 0.96323 0.00154 0.00000 0.01153 0.01150 0.97473 D16 -0.77623 -0.01485 0.00000 0.00154 0.00196 -0.77427 D17 -2.77362 -0.01061 0.00000 -0.00551 -0.00550 -2.77912 D18 0.64760 -0.00848 0.00000 -0.02894 -0.02884 0.61876 D19 1.94761 -0.00889 0.00000 0.00382 0.00426 1.95187 D20 -0.04978 -0.00465 0.00000 -0.00324 -0.00320 -0.05298 D21 -2.91174 -0.00252 0.00000 -0.02667 -0.02654 -2.93828 D22 3.04867 -0.00439 0.00000 -0.00290 -0.00294 3.04574 D23 -1.11459 -0.00762 0.00000 0.01015 0.01048 -1.10410 D24 1.54191 -0.01293 0.00000 0.02312 0.02332 1.56523 D25 -1.51003 0.00792 0.00000 -0.02461 -0.02486 -1.53490 D26 0.60989 0.00469 0.00000 -0.01155 -0.01144 0.59845 D27 -3.01679 -0.00062 0.00000 0.00141 0.00139 -3.01540 D28 0.73264 0.01020 0.00000 -0.00956 -0.00988 0.72276 D29 2.85256 0.00696 0.00000 0.00349 0.00354 2.85611 D30 -0.77412 0.00166 0.00000 0.01646 0.01637 -0.75775 D31 0.93470 0.00392 0.00000 -0.00632 -0.00678 0.92793 D32 -2.06402 0.00208 0.00000 -0.00552 -0.00598 -2.07000 D33 -0.53439 0.01001 0.00000 0.02798 0.02786 -0.50652 D34 2.75008 0.00817 0.00000 0.02878 0.02866 2.77874 D35 -3.06465 -0.00250 0.00000 -0.00032 -0.00038 -3.06503 D36 0.21982 -0.00434 0.00000 0.00048 0.00042 0.22024 D37 -1.00951 -0.00531 0.00000 -0.03086 -0.03117 -1.04068 D38 0.07608 0.00589 0.00000 0.00709 0.00697 0.08305 D39 2.96962 -0.00233 0.00000 -0.01663 -0.01684 2.95278 D40 1.97943 -0.00129 0.00000 -0.03107 -0.03136 1.94806 D41 3.06501 0.00991 0.00000 0.00688 0.00678 3.07179 D42 -0.32463 0.00169 0.00000 -0.01684 -0.01703 -0.34166 Item Value Threshold Converged? Maximum Force 0.037459 0.000450 NO RMS Force 0.011002 0.000300 NO Maximum Displacement 0.123209 0.001800 NO RMS Displacement 0.043506 0.001200 NO Predicted change in Energy=-8.970904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407889 -1.102038 -0.179674 2 6 0 -1.615380 0.234119 -0.681526 3 6 0 -0.745593 0.951897 -1.495520 4 6 0 0.717352 -0.976865 1.507840 5 6 0 1.439173 -0.302946 0.538498 6 6 0 1.347905 1.055069 0.059458 7 1 0 -2.198706 -1.325426 0.520647 8 1 0 -2.230989 0.945372 -0.157334 9 1 0 2.077920 -0.987011 0.005692 10 1 0 0.706827 1.829834 0.452056 11 1 0 2.192911 1.289801 -0.570174 12 1 0 -0.614312 -1.821025 -0.315350 13 1 0 -0.957022 2.007548 -1.422328 14 1 0 -0.078341 0.675528 -2.297267 15 1 0 0.267024 -0.500740 2.365283 16 1 0 1.099119 -1.973116 1.669698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442298 0.000000 3 C 2.527595 1.390798 0.000000 4 C 2.716619 3.420738 3.857526 0.000000 5 C 3.043038 3.332746 3.238065 1.383769 0.000000 6 C 3.507804 3.162922 2.609854 2.573745 1.442919 7 H 1.079696 2.053697 3.370856 3.098296 3.778882 8 H 2.206780 1.076863 1.999297 3.893651 3.938600 9 H 3.492629 3.950176 3.739683 2.026746 1.076952 10 H 3.669738 3.037097 2.583283 2.998725 2.256669 11 H 4.340408 3.953472 3.099234 3.410747 2.081855 12 H 1.079405 2.315133 3.016477 2.410385 2.692660 13 H 3.378904 2.031569 1.079101 4.505123 3.863286 14 H 3.067840 2.273312 1.079075 4.224023 3.361819 15 H 3.105430 3.656024 4.247511 1.079212 2.179495 16 H 3.234817 4.215287 4.687992 1.079101 2.045658 6 7 8 9 10 6 C 0.000000 7 H 4.296266 0.000000 8 H 3.587132 2.370068 0.000000 9 H 2.169310 4.320791 4.725186 0.000000 10 H 1.079525 4.289812 3.128002 3.164451 0.000000 11 H 1.079616 5.226433 4.456452 2.351322 1.882827 12 H 3.501813 1.858714 3.208047 2.836681 3.957662 13 H 2.900965 4.052856 2.086005 4.496387 2.512627 14 H 2.780717 4.054677 3.047298 3.566107 3.083455 15 H 2.984237 3.187885 3.833394 3.013880 3.047202 16 H 3.438702 3.551826 4.790119 2.167804 4.012353 11 12 13 14 15 11 H 0.000000 12 H 4.197937 0.000000 13 H 3.341169 4.000103 0.000000 14 H 2.918693 3.232342 1.819857 0.000000 15 H 3.941064 3.115397 4.704869 4.821023 0.000000 16 H 4.106098 2.626670 5.443715 4.913099 1.828690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924553 -1.473175 -0.285002 2 6 0 -1.681314 -0.358220 0.229209 3 6 0 -1.625586 0.954558 -0.226674 4 6 0 1.685540 -0.961740 0.268053 5 6 0 1.545980 0.303463 -0.274720 6 6 0 0.888825 1.485272 0.228758 7 1 0 -1.096415 -2.322584 0.358979 8 1 0 -2.030157 -0.333738 1.247709 9 1 0 1.901898 0.314955 -1.291093 10 1 0 0.430162 1.597299 1.199558 11 1 0 1.141171 2.343053 -0.376308 12 1 0 -0.211738 -1.566252 -1.090202 13 1 0 -1.992583 1.626067 0.534147 14 1 0 -1.494382 1.398627 -1.201348 15 1 0 1.711268 -1.164545 1.327726 16 1 0 2.307420 -1.593829 -0.346916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3496678 2.6903202 1.8357480 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9248944440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998432 -0.003548 -0.001529 -0.055846 Ang= -6.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723273. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.527258506 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024147600 0.060031607 0.013806695 2 6 0.059395284 -0.046361499 0.012174484 3 6 0.018839415 0.014190793 0.013951124 4 6 0.014592449 0.017911935 -0.005865744 5 6 -0.023061052 0.031461264 -0.000409498 6 6 -0.008084753 -0.051586959 -0.003218185 7 1 0.008199066 -0.016517581 0.000778637 8 1 -0.016540394 -0.020338043 0.005142229 9 1 0.007059093 0.011263395 -0.007315291 10 1 0.013225632 -0.007598336 0.007841370 11 1 -0.011268189 0.012848592 -0.003622862 12 1 -0.014737992 0.008343952 -0.020608044 13 1 0.006995667 0.001053313 -0.013734050 14 1 -0.008394589 -0.011006985 0.008887014 15 1 -0.007146123 -0.000161204 -0.011013331 16 1 -0.014925914 -0.003534245 0.003205451 ------------------------------------------------------------------- Cartesian Forces: Max 0.060031607 RMS 0.020053763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043026269 RMS 0.011401685 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00463 0.00913 0.01158 0.01866 0.01894 Eigenvalues --- 0.01924 0.02182 0.02218 0.02316 0.02627 Eigenvalues --- 0.03020 0.03305 0.03421 0.04195 0.05686 Eigenvalues --- 0.06727 0.09006 0.10005 0.10469 0.10759 Eigenvalues --- 0.11799 0.13079 0.13415 0.13709 0.14826 Eigenvalues --- 0.15871 0.18182 0.21245 0.36029 0.36029 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36059 0.36369 0.36369 0.37354 0.39794 Eigenvalues --- 0.44433 0.469151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D24 D30 D25 D26 1 0.25095 0.24506 0.24433 0.23507 0.23022 D22 D28 D23 D12 D29 1 0.22918 0.22845 0.22433 0.22405 0.22360 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03207 0.03207 -0.01017 0.02316 2 R2 -0.63342 -0.63342 -0.00016 0.00913 3 R3 0.00177 0.00177 -0.01254 0.01158 4 R4 0.00148 0.00148 -0.00471 0.01866 5 R5 -0.02935 -0.02935 -0.00293 0.01894 6 R6 0.00000 0.00000 0.00809 0.01924 7 R7 0.66079 0.66079 0.00145 0.02182 8 R8 -0.00177 -0.00177 -0.00023 0.02218 9 R9 -0.00147 -0.00147 -0.00048 0.00463 10 R10 -0.03537 -0.03537 -0.00056 0.02627 11 R11 -0.00147 -0.00147 -0.00559 0.03020 12 R12 -0.00177 -0.00177 -0.00865 0.03305 13 R13 0.03406 0.03406 0.00879 0.03421 14 R14 0.00000 0.00000 0.00002 0.04195 15 R15 0.00148 0.00148 -0.02659 0.05686 16 R16 0.00178 0.00178 -0.00396 0.06727 17 A1 0.07890 0.07890 0.00544 0.09006 18 A2 0.00619 0.00619 0.00294 0.10005 19 A3 0.01458 0.01458 -0.00514 0.10469 20 A4 -0.02939 -0.02939 0.00585 0.10759 21 A5 -0.00357 -0.00357 0.00599 0.11799 22 A6 -0.01486 -0.01486 0.00310 0.13079 23 A7 -0.01446 -0.01446 -0.00859 0.13415 24 A8 0.00669 0.00669 0.00766 0.13709 25 A9 0.00837 0.00837 0.01452 0.14826 26 A10 -0.08448 -0.08448 0.01016 0.15871 27 A11 -0.01565 -0.01565 0.00764 0.18182 28 A12 0.01385 0.01385 0.00861 0.21245 29 A13 0.02922 0.02922 -0.00950 0.36029 30 A14 0.00201 0.00201 -0.00139 0.36029 31 A15 0.01515 0.01515 0.00000 0.36030 32 A16 -0.08773 -0.08773 -0.00351 0.36030 33 A17 -0.01208 -0.01208 -0.00092 0.36058 34 A18 0.02066 0.02066 -0.00195 0.36058 35 A19 0.01435 0.01435 0.00000 0.36058 36 A20 0.01260 0.01260 -0.00107 0.36059 37 A21 0.01056 0.01056 -0.00049 0.36369 38 A22 -0.01789 -0.01789 0.00064 0.36369 39 A23 0.01847 0.01847 -0.02310 0.37354 40 A24 -0.00054 -0.00054 -0.00440 0.39794 41 A25 0.08001 0.08001 0.01648 0.44433 42 A26 0.01238 0.01238 -0.00356 0.46915 43 A27 -0.03041 -0.03041 0.000001000.00000 44 A28 0.00267 0.00267 0.000001000.00000 45 A29 -0.00577 -0.00577 0.000001000.00000 46 A30 -0.01374 -0.01374 0.000001000.00000 47 D1 0.09465 0.09465 0.000001000.00000 48 D2 0.09057 0.09057 0.000001000.00000 49 D3 0.06332 0.06332 0.000001000.00000 50 D4 0.05924 0.05924 0.000001000.00000 51 D5 -0.01161 -0.01161 0.000001000.00000 52 D6 -0.01569 -0.01569 0.000001000.00000 53 D7 0.00156 0.00156 0.000001000.00000 54 D8 0.05264 0.05264 0.000001000.00000 55 D9 0.09225 0.09225 0.000001000.00000 56 D10 -0.08779 -0.08779 0.000001000.00000 57 D11 -0.03671 -0.03671 0.000001000.00000 58 D12 0.00290 0.00290 0.000001000.00000 59 D13 -0.05452 -0.05452 0.000001000.00000 60 D14 -0.00345 -0.00345 0.000001000.00000 61 D15 0.03617 0.03617 0.000001000.00000 62 D16 0.01402 0.01402 0.000001000.00000 63 D17 -0.01347 -0.01347 0.000001000.00000 64 D18 -0.08276 -0.08276 0.000001000.00000 65 D19 0.01823 0.01823 0.000001000.00000 66 D20 -0.00927 -0.00927 0.000001000.00000 67 D21 -0.07856 -0.07856 0.000001000.00000 68 D22 -0.00641 -0.00641 0.000001000.00000 69 D23 0.03506 0.03506 0.000001000.00000 70 D24 0.08520 0.08520 0.000001000.00000 71 D25 -0.08425 -0.08425 0.000001000.00000 72 D26 -0.04278 -0.04278 0.000001000.00000 73 D27 0.00736 0.00736 0.000001000.00000 74 D28 -0.03860 -0.03860 0.000001000.00000 75 D29 0.00286 0.00286 0.000001000.00000 76 D30 0.05301 0.05301 0.000001000.00000 77 D31 -0.02092 -0.02092 0.000001000.00000 78 D32 -0.02181 -0.02181 0.000001000.00000 79 D33 0.07730 0.07730 0.000001000.00000 80 D34 0.07641 0.07641 0.000001000.00000 81 D35 0.00676 0.00676 0.000001000.00000 82 D36 0.00587 0.00587 0.000001000.00000 83 D37 -0.09663 -0.09663 0.000001000.00000 84 D38 0.00822 0.00822 0.000001000.00000 85 D39 -0.06242 -0.06242 0.000001000.00000 86 D40 -0.09458 -0.09458 0.000001000.00000 87 D41 0.01027 0.01027 0.000001000.00000 88 D42 -0.06037 -0.06037 0.000001000.00000 RFO step: Lambda0=2.699427404D-02 Lambda=-2.50631700D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.120 Iteration 1 RMS(Cart)= 0.04051088 RMS(Int)= 0.00364567 Iteration 2 RMS(Cart)= 0.00548868 RMS(Int)= 0.00028689 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00028688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72555 -0.04303 0.00000 0.00210 0.00195 2.72750 R2 6.62879 -0.02018 0.00000 -0.23520 -0.23497 6.39382 R3 2.04033 -0.00208 0.00000 0.00024 0.00024 2.04057 R4 2.03978 -0.01380 0.00000 -0.00170 -0.00170 2.03808 R5 2.62823 0.02515 0.00000 -0.00718 -0.00700 2.62123 R6 2.03498 -0.00147 0.00000 -0.00023 -0.00023 2.03475 R7 7.28967 -0.03592 0.00000 0.17294 0.17271 7.46238 R8 2.03921 -0.00127 0.00000 -0.00075 -0.00075 2.03845 R9 2.03916 -0.00897 0.00000 -0.00186 -0.00186 2.03729 R10 2.61494 0.00829 0.00000 -0.01135 -0.01110 2.60385 R11 2.03941 -0.00584 0.00000 -0.00138 -0.00138 2.03803 R12 2.03921 -0.00154 0.00000 -0.00081 -0.00081 2.03839 R13 2.72672 -0.03064 0.00000 0.00476 0.00459 2.73131 R14 2.03514 0.00065 0.00000 0.00010 0.00010 2.03524 R15 2.04001 -0.01046 0.00000 -0.00115 -0.00115 2.03886 R16 2.04018 -0.00391 0.00000 -0.00004 -0.00004 2.04014 A1 1.12303 -0.01364 0.00000 0.01679 0.01709 1.14012 A2 1.88809 0.02090 0.00000 0.01284 0.01292 1.90101 A3 2.31734 -0.01734 0.00000 -0.00500 -0.00540 2.31194 A4 2.28953 0.00845 0.00000 -0.00711 -0.00779 2.28174 A5 1.41071 0.00271 0.00000 0.00449 0.00495 1.41566 A6 2.07397 -0.00281 0.00000 -0.00518 -0.00532 2.06865 A7 2.20407 0.01033 0.00000 -0.00580 -0.00568 2.19839 A8 2.12321 -0.02109 0.00000 -0.00298 -0.00322 2.11999 A9 1.87710 0.01518 0.00000 0.01158 0.01171 1.88882 A10 1.07407 -0.00350 0.00000 -0.02958 -0.02935 1.04472 A11 1.92053 0.01257 0.00000 0.00197 0.00214 1.92266 A12 2.33144 -0.01268 0.00000 -0.00292 -0.00320 2.32824 A13 2.10672 0.00100 0.00000 0.01192 0.01205 2.11877 A14 1.78842 0.00168 0.00000 0.00019 -0.00018 1.78824 A15 2.00656 -0.00070 0.00000 0.00483 0.00478 2.01133 A16 0.93840 -0.01209 0.00000 -0.03388 -0.03350 0.90490 A17 1.81290 -0.00091 0.00000 -0.00665 -0.00676 1.80614 A18 2.36394 0.00009 0.00000 0.00577 0.00595 2.36989 A19 2.16441 -0.00488 0.00000 0.00410 0.00351 2.16793 A20 1.94997 0.01299 0.00000 0.01120 0.01119 1.96115 A21 2.02168 -0.00088 0.00000 0.00377 0.00364 2.02531 A22 2.28886 -0.00325 0.00000 -0.01068 -0.01037 2.27849 A23 1.92475 0.01643 0.00000 0.01316 0.01307 1.93782 A24 2.06131 -0.01290 0.00000 -0.00258 -0.00279 2.05851 A25 1.03975 0.00649 0.00000 0.02519 0.02535 1.06510 A26 1.57039 -0.00059 0.00000 0.00700 0.00760 1.57799 A27 2.35865 -0.00017 0.00000 -0.01120 -0.01191 2.34674 A28 2.20469 -0.00501 0.00000 -0.00577 -0.00627 2.19842 A29 1.92702 0.00442 0.00000 0.00551 0.00579 1.93281 A30 2.11865 -0.00160 0.00000 -0.00661 -0.00677 2.11188 D1 0.78780 0.00543 0.00000 0.03387 0.03440 0.82220 D2 -1.88473 -0.01036 0.00000 0.02305 0.02349 -1.86124 D3 3.01604 0.00683 0.00000 0.02219 0.02254 3.03858 D4 0.34351 -0.00896 0.00000 0.01136 0.01163 0.35514 D5 -0.02803 -0.00316 0.00000 -0.01189 -0.01170 -0.03974 D6 -2.70056 -0.01895 0.00000 -0.02271 -0.02261 -2.72317 D7 3.13461 0.00323 0.00000 -0.00093 -0.00076 3.13385 D8 0.80630 0.01282 0.00000 0.02616 0.02623 0.83253 D9 -1.59462 0.01674 0.00000 0.03990 0.03992 -1.55470 D10 1.52412 -0.01060 0.00000 -0.03648 -0.03639 1.48773 D11 -0.80420 -0.00102 0.00000 -0.00939 -0.00940 -0.81360 D12 3.07808 0.00290 0.00000 0.00435 0.00429 3.08237 D13 -0.57922 -0.01202 0.00000 -0.03118 -0.03113 -0.61035 D14 -2.90754 -0.00244 0.00000 -0.00409 -0.00414 -2.91168 D15 0.97473 0.00149 0.00000 0.00965 0.00955 0.98428 D16 -0.77427 -0.01569 0.00000 -0.00299 -0.00242 -0.77669 D17 -2.77912 -0.01093 0.00000 -0.01136 -0.01125 -2.79037 D18 0.61876 -0.00766 0.00000 -0.03206 -0.03187 0.58689 D19 1.95187 -0.00980 0.00000 0.00401 0.00460 1.95647 D20 -0.05298 -0.00504 0.00000 -0.00436 -0.00423 -0.05721 D21 -2.93828 -0.00177 0.00000 -0.02506 -0.02485 -2.96314 D22 3.04574 -0.00480 0.00000 -0.00430 -0.00437 3.04137 D23 -1.10410 -0.00821 0.00000 0.01132 0.01177 -1.09234 D24 1.56523 -0.01301 0.00000 0.01882 0.01910 1.58432 D25 -1.53490 0.00864 0.00000 -0.02300 -0.02337 -1.55827 D26 0.59845 0.00523 0.00000 -0.00738 -0.00724 0.59121 D27 -3.01540 0.00043 0.00000 0.00012 0.00009 -3.01531 D28 0.72276 0.01003 0.00000 -0.00686 -0.00730 0.71546 D29 2.85611 0.00662 0.00000 0.00876 0.00884 2.86494 D30 -0.75775 0.00182 0.00000 0.01626 0.01617 -0.74158 D31 0.92793 0.00310 0.00000 -0.00777 -0.00846 0.91946 D32 -2.07000 0.00134 0.00000 -0.00720 -0.00785 -2.07784 D33 -0.50652 0.00981 0.00000 0.03187 0.03168 -0.47484 D34 2.77874 0.00805 0.00000 0.03244 0.03229 2.81103 D35 -3.06503 -0.00356 0.00000 -0.00379 -0.00397 -3.06900 D36 0.22024 -0.00532 0.00000 -0.00322 -0.00336 0.21688 D37 -1.04068 -0.00530 0.00000 -0.03344 -0.03380 -1.07448 D38 0.08305 0.00592 0.00000 0.01116 0.01096 0.09400 D39 2.95278 -0.00296 0.00000 -0.01745 -0.01770 2.93508 D40 1.94806 -0.00143 0.00000 -0.03309 -0.03346 1.91460 D41 3.07179 0.00979 0.00000 0.01152 0.01129 3.08308 D42 -0.34166 0.00091 0.00000 -0.01709 -0.01736 -0.35902 Item Value Threshold Converged? Maximum Force 0.043026 0.000450 NO RMS Force 0.011402 0.000300 NO Maximum Displacement 0.142935 0.001800 NO RMS Displacement 0.044369 0.001200 NO Predicted change in Energy=-1.597479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360902 -1.066634 -0.181683 2 6 0 -1.593192 0.265233 -0.687025 3 6 0 -0.752597 0.973495 -1.533072 4 6 0 0.736515 -0.995767 1.548894 5 6 0 1.418907 -0.335031 0.550713 6 6 0 1.291478 1.019674 0.063303 7 1 0 -2.134046 -1.310231 0.531706 8 1 0 -2.203756 0.971424 -0.150480 9 1 0 2.048834 -1.012619 -0.000653 10 1 0 0.659178 1.786918 0.482344 11 1 0 2.117273 1.272161 -0.584644 12 1 0 -0.570708 -1.781340 -0.348920 13 1 0 -0.969032 2.028628 -1.474340 14 1 0 -0.093101 0.683422 -2.335069 15 1 0 0.285688 -0.509674 2.399533 16 1 0 1.119461 -1.989657 1.719392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443330 0.000000 3 C 2.521590 1.387094 0.000000 4 C 2.720124 3.466553 3.948919 0.000000 5 C 2.966307 3.311351 3.281741 1.377896 0.000000 6 C 3.383462 3.074653 2.593990 2.564560 1.445348 7 H 1.079822 2.063956 3.374480 3.061646 3.684406 8 H 2.205688 1.076742 2.004352 3.924654 3.914356 9 H 3.414965 3.920250 3.760448 2.030656 1.077004 10 H 3.558709 2.959074 2.591653 2.981081 2.254890 11 H 4.210705 3.846028 3.037247 3.406168 2.088018 12 H 1.078508 2.312628 3.004067 2.434677 2.619105 13 H 3.377154 2.029532 1.078702 4.603890 3.923006 14 H 3.050752 2.267422 1.078089 4.311973 3.413378 15 H 3.111934 3.695607 4.329343 1.078479 2.175505 16 H 3.258566 4.270112 4.781567 1.078672 2.047746 6 7 8 9 10 6 C 0.000000 7 H 4.169181 0.000000 8 H 3.502098 2.382475 0.000000 9 H 2.169768 4.227110 4.695039 0.000000 10 H 1.078917 4.170955 3.043335 3.162568 0.000000 11 H 1.079594 5.097911 4.353187 2.359226 1.878691 12 H 3.388708 1.855120 3.206857 2.752130 3.864723 13 H 2.914144 4.065643 2.096385 4.530833 2.556972 14 H 2.789679 4.044565 3.051268 3.593596 3.117923 15 H 2.967910 3.159870 3.859216 3.020353 3.014870 16 H 3.439228 3.529522 4.827856 2.185610 4.000583 11 12 13 14 15 11 H 0.000000 12 H 4.074883 0.000000 13 H 3.299860 3.992629 0.000000 14 H 2.880339 3.201242 1.821452 0.000000 15 H 3.928735 3.147148 4.798353 4.897286 0.000000 16 H 4.116268 2.679175 5.541510 5.005427 1.829787 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759361 -1.498472 -0.289643 2 6 0 -1.635745 -0.481176 0.239753 3 6 0 -1.746019 0.821165 -0.224767 4 6 0 1.814614 -0.814969 0.264027 5 6 0 1.509615 0.412206 -0.283341 6 6 0 0.714331 1.501404 0.236471 7 1 0 -0.819210 -2.374126 0.339373 8 1 0 -1.967677 -0.502607 1.263831 9 1 0 1.838183 0.471072 -1.307311 10 1 0 0.276558 1.552505 1.221259 11 1 0 0.850085 2.391897 -0.358605 12 1 0 -0.067807 -1.505108 -1.117223 13 1 0 -2.184160 1.450604 0.533808 14 1 0 -1.664287 1.268330 -1.202336 15 1 0 1.857209 -1.012755 1.323359 16 1 0 2.496498 -1.380759 -0.351156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4852051 2.6639751 1.8512048 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5545514999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998946 -0.003468 -0.001929 -0.045721 Ang= -5.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723375. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.528785426 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029658448 0.058428978 0.011675167 2 6 0.054966462 -0.053793689 0.015536342 3 6 0.023609990 0.015070272 0.017070149 4 6 0.013542459 0.017357210 -0.006665442 5 6 -0.021384876 0.034022918 -0.002628994 6 6 -0.004372272 -0.046897551 -0.005922533 7 1 0.007895409 -0.015247007 -0.000161191 8 1 -0.015828451 -0.019526868 0.004874321 9 1 0.006381476 0.010441582 -0.006596393 10 1 0.012831608 -0.007206415 0.007229666 11 1 -0.010384672 0.012219383 -0.001968815 12 1 -0.014858134 0.008475116 -0.019543157 13 1 0.007230984 0.001301912 -0.013653410 14 1 -0.008276421 -0.010815375 0.008150096 15 1 -0.007001779 -0.000233290 -0.010456812 16 1 -0.014693333 -0.003597176 0.003061005 ------------------------------------------------------------------- Cartesian Forces: Max 0.058428978 RMS 0.020053960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048272372 RMS 0.011644681 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00463 0.00926 0.01215 0.01839 0.01875 Eigenvalues --- 0.01917 0.02256 0.02305 0.02431 0.02667 Eigenvalues --- 0.02947 0.03294 0.03367 0.04170 0.05801 Eigenvalues --- 0.06649 0.08835 0.10058 0.10606 0.10900 Eigenvalues --- 0.11900 0.12971 0.13219 0.13602 0.14853 Eigenvalues --- 0.15873 0.18127 0.21194 0.36029 0.36030 Eigenvalues --- 0.36030 0.36031 0.36058 0.36058 0.36059 Eigenvalues --- 0.36059 0.36369 0.36369 0.37195 0.39827 Eigenvalues --- 0.44440 0.469111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D24 D30 D25 D26 1 0.25646 0.25055 0.24945 0.24021 0.23470 D22 D28 D23 D29 D12 1 0.23429 0.23319 0.22878 0.22769 0.21787 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03099 0.03099 -0.01717 0.02431 2 R2 -0.63007 -0.63007 -0.00054 0.00926 3 R3 0.00178 0.00178 -0.01120 0.01215 4 R4 0.00154 0.00154 -0.00497 0.01839 5 R5 -0.02971 -0.02971 0.00541 0.01875 6 R6 0.00001 0.00001 -0.00569 0.01917 7 R7 0.65924 0.65924 -0.00139 0.02256 8 R8 -0.00176 -0.00176 0.00148 0.02305 9 R9 -0.00142 -0.00142 -0.00068 0.00463 10 R10 -0.03565 -0.03565 0.00040 0.02667 11 R11 -0.00144 -0.00144 -0.00307 0.02947 12 R12 -0.00176 -0.00176 -0.00903 0.03294 13 R13 0.03273 0.03273 0.00733 0.03367 14 R14 0.00000 0.00000 0.00383 0.04170 15 R15 0.00152 0.00152 -0.02637 0.05801 16 R16 0.00179 0.00179 -0.00388 0.06649 17 A1 0.08096 0.08096 0.00569 0.08835 18 A2 0.00747 0.00747 0.00406 0.10058 19 A3 0.01226 0.01226 -0.00305 0.10606 20 A4 -0.03037 -0.03037 0.00642 0.10900 21 A5 0.00073 0.00073 0.00628 0.11900 22 A6 -0.01544 -0.01544 0.00449 0.12971 23 A7 -0.01556 -0.01556 -0.00834 0.13219 24 A8 0.00718 0.00718 0.00696 0.13602 25 A9 0.01121 0.01121 -0.01389 0.14853 26 A10 -0.08283 -0.08283 0.00936 0.15873 27 A11 -0.01441 -0.01441 0.00918 0.18127 28 A12 0.01088 0.01088 0.00847 0.21194 29 A13 0.03178 0.03178 -0.00138 0.36029 30 A14 0.00070 0.00070 -0.00493 0.36030 31 A15 0.01500 0.01500 -0.00036 0.36030 32 A16 -0.08428 -0.08428 -0.00834 0.36031 33 A17 -0.01253 -0.01253 -0.00135 0.36058 34 A18 0.02025 0.02025 -0.00168 0.36058 35 A19 0.01247 0.01247 0.00034 0.36059 36 A20 0.01273 0.01273 -0.00082 0.36059 37 A21 0.00977 0.00977 -0.00069 0.36369 38 A22 -0.02020 -0.02020 0.00032 0.36369 39 A23 0.02000 0.02000 -0.02417 0.37195 40 A24 0.00048 0.00048 -0.00639 0.39827 41 A25 0.08296 0.08296 0.01921 0.44440 42 A26 0.01528 0.01528 -0.00366 0.46911 43 A27 -0.03226 -0.03226 0.000001000.00000 44 A28 0.00111 0.00111 0.000001000.00000 45 A29 -0.00484 -0.00484 0.000001000.00000 46 A30 -0.01594 -0.01594 0.000001000.00000 47 D1 0.10217 0.10217 0.000001000.00000 48 D2 0.09104 0.09104 0.000001000.00000 49 D3 0.07301 0.07301 0.000001000.00000 50 D4 0.06188 0.06188 0.000001000.00000 51 D5 -0.01171 -0.01171 0.000001000.00000 52 D6 -0.02285 -0.02285 0.000001000.00000 53 D7 0.00252 0.00252 0.000001000.00000 54 D8 0.05276 0.05276 0.000001000.00000 55 D9 0.09273 0.09273 0.000001000.00000 56 D10 -0.08690 -0.08690 0.000001000.00000 57 D11 -0.03666 -0.03666 0.000001000.00000 58 D12 0.00330 0.00330 0.000001000.00000 59 D13 -0.05687 -0.05687 0.000001000.00000 60 D14 -0.00663 -0.00663 0.000001000.00000 61 D15 0.03334 0.03334 0.000001000.00000 62 D16 0.01333 0.01333 0.000001000.00000 63 D17 -0.01956 -0.01956 0.000001000.00000 64 D18 -0.08434 -0.08434 0.000001000.00000 65 D19 0.02341 0.02341 0.000001000.00000 66 D20 -0.00949 -0.00949 0.000001000.00000 67 D21 -0.07426 -0.07426 0.000001000.00000 68 D22 -0.00555 -0.00555 0.000001000.00000 69 D23 0.03947 0.03947 0.000001000.00000 70 D24 0.08598 0.08598 0.000001000.00000 71 D25 -0.08580 -0.08580 0.000001000.00000 72 D26 -0.04078 -0.04078 0.000001000.00000 73 D27 0.00573 0.00573 0.000001000.00000 74 D28 -0.03814 -0.03814 0.000001000.00000 75 D29 0.00688 0.00688 0.000001000.00000 76 D30 0.05339 0.05339 0.000001000.00000 77 D31 -0.02294 -0.02294 0.000001000.00000 78 D32 -0.02609 -0.02609 0.000001000.00000 79 D33 0.07757 0.07757 0.000001000.00000 80 D34 0.07442 0.07442 0.000001000.00000 81 D35 0.00650 0.00650 0.000001000.00000 82 D36 0.00336 0.00336 0.000001000.00000 83 D37 -0.10007 -0.10007 0.000001000.00000 84 D38 0.00734 0.00734 0.000001000.00000 85 D39 -0.06740 -0.06740 0.000001000.00000 86 D40 -0.09560 -0.09560 0.000001000.00000 87 D41 0.01180 0.01180 0.000001000.00000 88 D42 -0.06293 -0.06293 0.000001000.00000 RFO step: Lambda0=3.319018060D-02 Lambda=-2.39491343D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.164 Iteration 1 RMS(Cart)= 0.04053446 RMS(Int)= 0.00433522 Iteration 2 RMS(Cart)= 0.00653332 RMS(Int)= 0.00035284 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00035282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72750 -0.04827 0.00000 -0.00241 -0.00263 2.72486 R2 6.39382 -0.01366 0.00000 -0.24193 -0.24158 6.15223 R3 2.04057 -0.00232 0.00000 0.00006 0.00006 2.04063 R4 2.03808 -0.01347 0.00000 -0.00239 -0.00239 2.03570 R5 2.62123 0.02948 0.00000 -0.00570 -0.00551 2.61571 R6 2.03475 -0.00140 0.00000 -0.00030 -0.00030 2.03445 R7 7.46238 -0.03898 0.00000 0.16097 0.16069 7.62307 R8 2.03845 -0.00092 0.00000 -0.00076 -0.00076 2.03769 R9 2.03729 -0.00822 0.00000 -0.00219 -0.00219 2.03510 R10 2.60385 0.01125 0.00000 -0.01096 -0.01067 2.59317 R11 2.03803 -0.00543 0.00000 -0.00162 -0.00162 2.03641 R12 2.03839 -0.00142 0.00000 -0.00088 -0.00088 2.03751 R13 2.73131 -0.02992 0.00000 0.00236 0.00212 2.73344 R14 2.03524 0.00054 0.00000 0.00010 0.00010 2.03535 R15 2.03886 -0.00984 0.00000 -0.00158 -0.00158 2.03727 R16 2.04014 -0.00390 0.00000 -0.00026 -0.00026 2.03988 A1 1.14012 -0.01500 0.00000 0.01357 0.01393 1.15405 A2 1.90101 0.02071 0.00000 0.01686 0.01688 1.91789 A3 2.31194 -0.01762 0.00000 -0.00943 -0.00991 2.30202 A4 2.28174 0.00947 0.00000 -0.00581 -0.00657 2.27517 A5 1.41566 0.00293 0.00000 0.00820 0.00882 1.42449 A6 2.06865 -0.00267 0.00000 -0.00541 -0.00559 2.06306 A7 2.19839 0.00940 0.00000 -0.00653 -0.00644 2.19195 A8 2.11999 -0.01948 0.00000 -0.00424 -0.00453 2.11546 A9 1.88882 0.01416 0.00000 0.01504 0.01522 1.90404 A10 1.04472 -0.00093 0.00000 -0.02825 -0.02809 1.01663 A11 1.92266 0.01172 0.00000 0.00466 0.00486 1.92752 A12 2.32824 -0.01240 0.00000 -0.00655 -0.00680 2.32145 A13 2.11877 0.00050 0.00000 0.01363 0.01388 2.13265 A14 1.78824 0.00053 0.00000 -0.00100 -0.00148 1.78676 A15 2.01133 -0.00030 0.00000 0.00480 0.00474 2.01608 A16 0.90490 -0.01358 0.00000 -0.03558 -0.03517 0.86974 A17 1.80614 -0.00076 0.00000 -0.00809 -0.00821 1.79793 A18 2.36989 0.00055 0.00000 0.00574 0.00601 2.37590 A19 2.16793 -0.00550 0.00000 0.00347 0.00274 2.17067 A20 1.96115 0.01371 0.00000 0.01329 0.01326 1.97442 A21 2.02531 -0.00115 0.00000 0.00384 0.00365 2.02896 A22 2.27849 -0.00219 0.00000 -0.01233 -0.01189 2.26660 A23 1.93782 0.01463 0.00000 0.01528 0.01514 1.95295 A24 2.05851 -0.01216 0.00000 -0.00300 -0.00330 2.05521 A25 1.06510 0.00773 0.00000 0.02719 0.02733 1.09243 A26 1.57799 -0.00088 0.00000 0.00909 0.00989 1.58788 A27 2.34674 -0.00015 0.00000 -0.01174 -0.01259 2.33414 A28 2.19842 -0.00492 0.00000 -0.00884 -0.00948 2.18894 A29 1.93281 0.00361 0.00000 0.00818 0.00851 1.94132 A30 2.11188 -0.00133 0.00000 -0.00833 -0.00854 2.10334 D1 0.82220 0.00313 0.00000 0.03629 0.03690 0.85910 D2 -1.86124 -0.01165 0.00000 0.02037 0.02092 -1.84032 D3 3.03858 0.00576 0.00000 0.02566 0.02603 3.06461 D4 0.35514 -0.00901 0.00000 0.00974 0.01005 0.36519 D5 -0.03974 -0.00306 0.00000 -0.01445 -0.01422 -0.05395 D6 -2.72317 -0.01784 0.00000 -0.03038 -0.03020 -2.75337 D7 3.13385 0.00272 0.00000 -0.00218 -0.00192 3.13194 D8 0.83253 0.01194 0.00000 0.02874 0.02885 0.86137 D9 -1.55470 0.01570 0.00000 0.04264 0.04268 -1.51202 D10 1.48773 -0.00964 0.00000 -0.03895 -0.03883 1.44890 D11 -0.81360 -0.00042 0.00000 -0.00804 -0.00806 -0.82166 D12 3.08237 0.00334 0.00000 0.00586 0.00577 3.08813 D13 -0.61035 -0.01171 0.00000 -0.03717 -0.03710 -0.64745 D14 -2.91168 -0.00249 0.00000 -0.00625 -0.00633 -2.91801 D15 0.98428 0.00127 0.00000 0.00765 0.00750 0.99178 D16 -0.77669 -0.01626 0.00000 -0.00621 -0.00554 -0.78223 D17 -2.79037 -0.01122 0.00000 -0.01619 -0.01601 -2.80638 D18 0.58689 -0.00661 0.00000 -0.03335 -0.03312 0.55377 D19 1.95647 -0.01047 0.00000 0.00449 0.00520 1.96167 D20 -0.05721 -0.00543 0.00000 -0.00548 -0.00528 -0.06248 D21 -2.96314 -0.00082 0.00000 -0.02264 -0.02238 -2.98552 D22 3.04137 -0.00515 0.00000 -0.00623 -0.00633 3.03503 D23 -1.09234 -0.00857 0.00000 0.01264 0.01318 -1.07916 D24 1.58432 -0.01266 0.00000 0.01642 0.01677 1.60109 D25 -1.55827 0.00909 0.00000 -0.02278 -0.02326 -1.58152 D26 0.59121 0.00566 0.00000 -0.00391 -0.00374 0.58747 D27 -3.01531 0.00158 0.00000 -0.00013 -0.00016 -3.01547 D28 0.71546 0.00959 0.00000 -0.00594 -0.00648 0.70898 D29 2.86494 0.00616 0.00000 0.01293 0.01304 2.87798 D30 -0.74158 0.00208 0.00000 0.01670 0.01662 -0.72496 D31 0.91946 0.00212 0.00000 -0.01026 -0.01114 0.90832 D32 -2.07784 0.00049 0.00000 -0.01000 -0.01079 -2.08863 D33 -0.47484 0.00951 0.00000 0.03477 0.03450 -0.44034 D34 2.81103 0.00787 0.00000 0.03503 0.03485 2.84588 D35 -3.06900 -0.00459 0.00000 -0.00685 -0.00712 -3.07612 D36 0.21688 -0.00623 0.00000 -0.00658 -0.00677 0.21010 D37 -1.07448 -0.00510 0.00000 -0.03614 -0.03651 -1.11098 D38 0.09400 0.00594 0.00000 0.01371 0.01344 0.10744 D39 2.93508 -0.00367 0.00000 -0.02014 -0.02042 2.91466 D40 1.91460 -0.00151 0.00000 -0.03527 -0.03569 1.87891 D41 3.08308 0.00952 0.00000 0.01458 0.01425 3.09733 D42 -0.35902 -0.00008 0.00000 -0.01927 -0.01961 -0.37863 Item Value Threshold Converged? Maximum Force 0.048272 0.000450 NO RMS Force 0.011645 0.000300 NO Maximum Displacement 0.155563 0.001800 NO RMS Displacement 0.045088 0.001200 NO Predicted change in Energy=-1.137222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314989 -1.030278 -0.184964 2 6 0 -1.567982 0.296695 -0.689261 3 6 0 -0.755556 0.993307 -1.567121 4 6 0 0.757504 -1.011068 1.589762 5 6 0 1.397542 -0.366222 0.561371 6 6 0 1.231268 0.982775 0.066557 7 1 0 -2.069258 -1.297707 0.540047 8 1 0 -2.173519 0.996467 -0.139097 9 1 0 2.017206 -1.037093 -0.009596 10 1 0 0.610831 1.741149 0.516202 11 1 0 2.034953 1.256429 -0.600099 12 1 0 -0.532015 -1.740928 -0.390834 13 1 0 -0.974585 2.048340 -1.526348 14 1 0 -0.106137 0.685044 -2.368996 15 1 0 0.305667 -0.513680 2.432210 16 1 0 1.139070 -2.003231 1.770168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441935 0.000000 3 C 2.513608 1.384176 0.000000 4 C 2.728599 3.508856 4.033954 0.000000 5 C 2.890643 3.286012 3.318830 1.372247 0.000000 6 C 3.255622 2.979559 2.572253 2.553432 1.446472 7 H 1.079852 2.074751 3.378567 3.028968 3.589822 8 H 2.201562 1.076586 2.012432 3.950955 3.885879 9 H 3.336814 3.885165 3.773145 2.036043 1.077058 10 H 3.446916 2.878683 2.601253 2.957828 2.249882 11 H 4.077190 3.729635 2.965014 3.401310 2.094827 12 H 1.077244 2.305254 2.984907 2.473522 2.553371 13 H 3.375363 2.030049 1.078299 4.697898 3.976892 14 H 3.028804 2.260380 1.076928 4.392543 3.457349 15 H 3.121378 3.729725 4.403619 1.077622 2.171168 16 H 3.285055 4.320484 4.868917 1.078205 2.051291 6 7 8 9 10 6 C 0.000000 7 H 4.039587 0.000000 8 H 3.411020 2.394857 0.000000 9 H 2.168724 4.131491 4.659862 0.000000 10 H 1.078079 4.051925 2.955770 3.158003 0.000000 11 H 1.079456 4.966698 4.241620 2.368386 1.873287 12 H 3.276725 1.850974 3.201756 2.671937 3.775404 13 H 2.922082 4.082196 2.113846 4.557548 2.603828 14 H 2.794497 4.030841 3.056715 3.611248 3.154959 15 H 2.948293 3.136120 3.877955 3.027497 2.974638 16 H 3.439044 3.507753 4.859705 2.207284 3.983949 11 12 13 14 15 11 H 0.000000 12 H 3.951868 0.000000 13 H 3.246903 3.980429 0.000000 14 H 2.835444 3.159089 1.822864 0.000000 15 H 3.913900 3.190208 4.886018 4.965692 0.000000 16 H 4.128698 2.744313 5.634694 5.090190 1.830744 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630998 -1.493446 -0.294310 2 6 0 -1.590278 -0.565717 0.251840 3 6 0 -1.836054 0.711294 -0.222272 4 6 0 1.916427 -0.688280 0.260292 5 6 0 1.474449 0.487187 -0.292877 6 6 0 0.573033 1.483132 0.243616 7 1 0 -0.592865 -2.383881 0.315405 8 1 0 -1.899803 -0.624805 1.281277 9 1 0 1.770296 0.582012 -1.324156 10 1 0 0.168691 1.486224 1.242992 11 1 0 0.603851 2.392004 -0.337958 12 1 0 0.023658 -1.432272 -1.147620 13 1 0 -2.329352 1.304257 0.531241 14 1 0 -1.793833 1.151009 -1.204434 15 1 0 1.969551 -0.880110 1.319371 16 1 0 2.640334 -1.199463 -0.353856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6706208 2.6292485 1.8695377 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3671957113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999362 -0.003318 -0.002255 -0.035503 Ang= -4.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723375. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.529790521 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035783692 0.055885065 0.009172967 2 6 0.049434735 -0.061233693 0.018966323 3 6 0.028356640 0.015944708 0.020149334 4 6 0.012896585 0.016343327 -0.007524372 5 6 -0.020025617 0.034951559 -0.004523028 6 6 0.000016725 -0.039915694 -0.009296778 7 1 0.007407275 -0.013714572 -0.001086555 8 1 -0.014877573 -0.018240569 0.004244647 9 1 0.005614146 0.009406667 -0.005669685 10 1 0.012215300 -0.006585013 0.006489092 11 1 -0.009010866 0.011486733 -0.000019532 12 1 -0.014485810 0.008511966 -0.018027192 13 1 0.007337431 0.001405873 -0.013304062 14 1 -0.008140406 -0.010525185 0.007239665 15 1 -0.006870165 -0.000269644 -0.009785451 16 1 -0.014084707 -0.003451528 0.002974628 ------------------------------------------------------------------- Cartesian Forces: Max 0.061233693 RMS 0.019982229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053379654 RMS 0.011810673 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00463 0.00940 0.01312 0.01785 0.01881 Eigenvalues --- 0.01919 0.02308 0.02439 0.02621 0.02682 Eigenvalues --- 0.02858 0.03288 0.03342 0.04153 0.05978 Eigenvalues --- 0.06563 0.08658 0.10070 0.10739 0.11052 Eigenvalues --- 0.11948 0.12831 0.13082 0.13549 0.14900 Eigenvalues --- 0.15873 0.18067 0.21120 0.36029 0.36030 Eigenvalues --- 0.36030 0.36033 0.36058 0.36058 0.36059 Eigenvalues --- 0.36059 0.36369 0.36369 0.37012 0.39917 Eigenvalues --- 0.44425 0.469031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D24 D30 D25 D22 1 0.26164 0.25561 0.25423 0.24497 0.23894 D26 D28 D23 D29 D12 1 0.23879 0.23756 0.23276 0.23139 0.21224 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03012 0.03012 -0.02491 0.02621 2 R2 -0.62463 -0.62463 -0.00103 0.00940 3 R3 0.00179 0.00179 -0.00886 0.01312 4 R4 0.00168 0.00168 -0.00587 0.01785 5 R5 -0.03009 -0.03009 0.00426 0.01881 6 R6 0.00002 0.00002 -0.00515 0.01919 7 R7 0.65838 0.65838 -0.00142 0.02308 8 R8 -0.00174 -0.00174 0.00177 0.02439 9 R9 -0.00132 -0.00132 -0.00080 0.00463 10 R10 -0.03588 -0.03588 0.00198 0.02682 11 R11 -0.00137 -0.00137 -0.00160 0.02858 12 R12 -0.00173 -0.00173 -0.00904 0.03288 13 R13 0.03126 0.03126 -0.00383 0.03342 14 R14 -0.00001 -0.00001 0.00686 0.04153 15 R15 0.00163 0.00163 -0.02557 0.05978 16 R16 0.00182 0.00182 -0.00257 0.06563 17 A1 0.08375 0.08375 0.00563 0.08658 18 A2 0.00799 0.00799 0.00475 0.10070 19 A3 0.00979 0.00979 0.00079 0.10739 20 A4 -0.03213 -0.03213 0.00630 0.11052 21 A5 0.00552 0.00552 0.00636 0.11948 22 A6 -0.01606 -0.01606 -0.00712 0.12831 23 A7 -0.01677 -0.01677 -0.00663 0.13082 24 A8 0.00753 0.00753 -0.00639 0.13549 25 A9 0.01406 0.01406 -0.01291 0.14900 26 A10 -0.08142 -0.08142 0.00831 0.15873 27 A11 -0.01309 -0.01309 0.01070 0.18067 28 A12 0.00825 0.00825 0.00838 0.21120 29 A13 0.03475 0.03475 -0.00127 0.36029 30 A14 -0.00113 -0.00113 -0.00009 0.36030 31 A15 0.01482 0.01482 -0.00029 0.36030 32 A16 -0.08057 -0.08057 -0.00905 0.36033 33 A17 -0.01301 -0.01301 -0.00174 0.36058 34 A18 0.02033 0.02033 -0.00153 0.36058 35 A19 0.01030 0.01030 -0.00059 0.36059 36 A20 0.01265 0.01265 0.00013 0.36059 37 A21 0.00889 0.00889 -0.00068 0.36369 38 A22 -0.02198 -0.02198 0.00020 0.36369 39 A23 0.02116 0.02116 -0.02460 0.37012 40 A24 0.00135 0.00135 -0.00894 0.39917 41 A25 0.08595 0.08595 0.02141 0.44425 42 A26 0.01874 0.01874 -0.00383 0.46903 43 A27 -0.03473 -0.03473 0.000001000.00000 44 A28 -0.00064 -0.00064 0.000001000.00000 45 A29 -0.00417 -0.00417 0.000001000.00000 46 A30 -0.01816 -0.01816 0.000001000.00000 47 D1 0.11012 0.11012 0.000001000.00000 48 D2 0.09233 0.09233 0.000001000.00000 49 D3 0.08282 0.08282 0.000001000.00000 50 D4 0.06503 0.06503 0.000001000.00000 51 D5 -0.01134 -0.01134 0.000001000.00000 52 D6 -0.02912 -0.02912 0.000001000.00000 53 D7 0.00389 0.00389 0.000001000.00000 54 D8 0.05270 0.05270 0.000001000.00000 55 D9 0.09297 0.09297 0.000001000.00000 56 D10 -0.08564 -0.08564 0.000001000.00000 57 D11 -0.03683 -0.03683 0.000001000.00000 58 D12 0.00344 0.00344 0.000001000.00000 59 D13 -0.05853 -0.05853 0.000001000.00000 60 D14 -0.00972 -0.00972 0.000001000.00000 61 D15 0.03055 0.03055 0.000001000.00000 62 D16 0.01363 0.01363 0.000001000.00000 63 D17 -0.02485 -0.02485 0.000001000.00000 64 D18 -0.08543 -0.08543 0.000001000.00000 65 D19 0.02929 0.02929 0.000001000.00000 66 D20 -0.00920 -0.00920 0.000001000.00000 67 D21 -0.06977 -0.06977 0.000001000.00000 68 D22 -0.00467 -0.00467 0.000001000.00000 69 D23 0.04419 0.04419 0.000001000.00000 70 D24 0.08736 0.08736 0.000001000.00000 71 D25 -0.08795 -0.08795 0.000001000.00000 72 D26 -0.03909 -0.03909 0.000001000.00000 73 D27 0.00408 0.00408 0.000001000.00000 74 D28 -0.03828 -0.03828 0.000001000.00000 75 D29 0.01058 0.01058 0.000001000.00000 76 D30 0.05375 0.05375 0.000001000.00000 77 D31 -0.02567 -0.02567 0.000001000.00000 78 D32 -0.03103 -0.03103 0.000001000.00000 79 D33 0.07728 0.07728 0.000001000.00000 80 D34 0.07192 0.07192 0.000001000.00000 81 D35 0.00622 0.00622 0.000001000.00000 82 D36 0.00086 0.00086 0.000001000.00000 83 D37 -0.10368 -0.10368 0.000001000.00000 84 D38 0.00596 0.00596 0.000001000.00000 85 D39 -0.07257 -0.07257 0.000001000.00000 86 D40 -0.09686 -0.09686 0.000001000.00000 87 D41 0.01277 0.01277 0.000001000.00000 88 D42 -0.06575 -0.06575 0.000001000.00000 RFO step: Lambda0=4.125151087D-02 Lambda=-2.21604074D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.192 Iteration 1 RMS(Cart)= 0.04118233 RMS(Int)= 0.00429945 Iteration 2 RMS(Cart)= 0.00643129 RMS(Int)= 0.00040699 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00040697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72486 -0.05338 0.00000 -0.00610 -0.00636 2.71850 R2 6.15223 -0.00589 0.00000 -0.24159 -0.24112 5.91112 R3 2.04063 -0.00251 0.00000 -0.00007 -0.00007 2.04056 R4 2.03570 -0.01270 0.00000 -0.00260 -0.00260 2.03309 R5 2.61571 0.03310 0.00000 -0.00442 -0.00421 2.61150 R6 2.03445 -0.00132 0.00000 -0.00033 -0.00033 2.03413 R7 7.62307 -0.04140 0.00000 0.15938 0.15903 7.78210 R8 2.03769 -0.00062 0.00000 -0.00073 -0.00073 2.03696 R9 2.03510 -0.00729 0.00000 -0.00223 -0.00223 2.03287 R10 2.59317 0.01376 0.00000 -0.01048 -0.01016 2.58301 R11 2.03641 -0.00489 0.00000 -0.00167 -0.00167 2.03474 R12 2.03751 -0.00131 0.00000 -0.00092 -0.00092 2.03660 R13 2.73344 -0.02752 0.00000 0.00140 0.00114 2.73457 R14 2.03535 0.00038 0.00000 0.00007 0.00007 2.03541 R15 2.03727 -0.00896 0.00000 -0.00167 -0.00167 2.03560 R16 2.03988 -0.00378 0.00000 -0.00035 -0.00035 2.03952 A1 1.15405 -0.01613 0.00000 0.01208 0.01254 1.16659 A2 1.91789 0.02014 0.00000 0.01884 0.01880 1.93669 A3 2.30202 -0.01753 0.00000 -0.01240 -0.01293 2.28910 A4 2.27517 0.01064 0.00000 -0.00480 -0.00562 2.26955 A5 1.42449 0.00285 0.00000 0.01107 0.01177 1.43625 A6 2.06306 -0.00247 0.00000 -0.00563 -0.00584 2.05722 A7 2.19195 0.00834 0.00000 -0.00711 -0.00702 2.18492 A8 2.11546 -0.01738 0.00000 -0.00452 -0.00485 2.11061 A9 1.90404 0.01267 0.00000 0.01683 0.01702 1.92105 A10 1.01663 0.00189 0.00000 -0.02599 -0.02591 0.99072 A11 1.92752 0.01048 0.00000 0.00608 0.00632 1.93384 A12 2.32145 -0.01180 0.00000 -0.00887 -0.00909 2.31235 A13 2.13265 -0.00004 0.00000 0.01517 0.01550 2.14814 A14 1.78676 -0.00067 0.00000 -0.00257 -0.00309 1.78367 A15 2.01608 0.00019 0.00000 0.00486 0.00479 2.02087 A16 0.86974 -0.01481 0.00000 -0.03674 -0.03631 0.83343 A17 1.79793 -0.00063 0.00000 -0.00935 -0.00946 1.78848 A18 2.37590 0.00100 0.00000 0.00626 0.00655 2.38245 A19 2.17067 -0.00615 0.00000 0.00298 0.00212 2.17279 A20 1.97442 0.01419 0.00000 0.01396 0.01395 1.98837 A21 2.02896 -0.00138 0.00000 0.00387 0.00363 2.03260 A22 2.26660 -0.00068 0.00000 -0.01251 -0.01190 2.25470 A23 1.95295 0.01229 0.00000 0.01572 0.01551 1.96846 A24 2.05521 -0.01133 0.00000 -0.00317 -0.00357 2.05164 A25 1.09243 0.00873 0.00000 0.03008 0.03024 1.12267 A26 1.58788 -0.00113 0.00000 0.01100 0.01194 1.59982 A27 2.33414 0.00013 0.00000 -0.01173 -0.01268 2.32146 A28 2.18894 -0.00480 0.00000 -0.01111 -0.01187 2.17707 A29 1.94132 0.00279 0.00000 0.00943 0.00974 1.95107 A30 2.10334 -0.00117 0.00000 -0.01001 -0.01026 2.09308 D1 0.85910 0.00039 0.00000 0.03796 0.03862 0.89772 D2 -1.84032 -0.01295 0.00000 0.01867 0.01930 -1.82102 D3 3.06461 0.00441 0.00000 0.02882 0.02921 3.09382 D4 0.36519 -0.00893 0.00000 0.00953 0.00989 0.37508 D5 -0.05395 -0.00300 0.00000 -0.01572 -0.01546 -0.06942 D6 -2.75337 -0.01634 0.00000 -0.03501 -0.03479 -2.78816 D7 3.13194 0.00219 0.00000 -0.00335 -0.00302 3.12892 D8 0.86137 0.01082 0.00000 0.02974 0.02986 0.89123 D9 -1.51202 0.01426 0.00000 0.04349 0.04355 -1.46847 D10 1.44890 -0.00844 0.00000 -0.04035 -0.04020 1.40871 D11 -0.82166 0.00018 0.00000 -0.00726 -0.00732 -0.82899 D12 3.08813 0.00362 0.00000 0.00649 0.00637 3.09450 D13 -0.64745 -0.01109 0.00000 -0.04112 -0.04101 -0.68846 D14 -2.91801 -0.00247 0.00000 -0.00803 -0.00814 -2.92615 D15 0.99178 0.00097 0.00000 0.00572 0.00556 0.99734 D16 -0.78223 -0.01653 0.00000 -0.00815 -0.00740 -0.78963 D17 -2.80638 -0.01138 0.00000 -0.02005 -0.01982 -2.82620 D18 0.55377 -0.00538 0.00000 -0.03346 -0.03321 0.52056 D19 1.96167 -0.01096 0.00000 0.00536 0.00615 1.96782 D20 -0.06248 -0.00581 0.00000 -0.00654 -0.00627 -0.06875 D21 -2.98552 0.00019 0.00000 -0.01994 -0.01966 -3.00518 D22 3.03503 -0.00543 0.00000 -0.00854 -0.00869 3.02634 D23 -1.07916 -0.00876 0.00000 0.01440 0.01503 -1.06413 D24 1.60109 -0.01204 0.00000 0.01607 0.01648 1.61758 D25 -1.58152 0.00938 0.00000 -0.02399 -0.02457 -1.60610 D26 0.58747 0.00606 0.00000 -0.00104 -0.00085 0.58662 D27 -3.01547 0.00278 0.00000 0.00062 0.00060 -3.01486 D28 0.70898 0.00894 0.00000 -0.00678 -0.00741 0.70157 D29 2.87798 0.00562 0.00000 0.01616 0.01631 2.89429 D30 -0.72496 0.00233 0.00000 0.01783 0.01777 -0.70719 D31 0.90832 0.00120 0.00000 -0.01316 -0.01420 0.89412 D32 -2.08863 -0.00034 0.00000 -0.01370 -0.01462 -2.10325 D33 -0.44034 0.00914 0.00000 0.03746 0.03713 -0.40321 D34 2.84588 0.00760 0.00000 0.03692 0.03672 2.88260 D35 -3.07612 -0.00545 0.00000 -0.00874 -0.00909 -3.08522 D36 0.21010 -0.00700 0.00000 -0.00928 -0.00950 0.20060 D37 -1.11098 -0.00467 0.00000 -0.03927 -0.03960 -1.15059 D38 0.10744 0.00585 0.00000 0.01449 0.01418 0.12162 D39 2.91466 -0.00451 0.00000 -0.02503 -0.02532 2.88934 D40 1.87891 -0.00138 0.00000 -0.03748 -0.03792 1.84099 D41 3.09733 0.00914 0.00000 0.01628 0.01587 3.11320 D42 -0.37863 -0.00122 0.00000 -0.02324 -0.02364 -0.40227 Item Value Threshold Converged? Maximum Force 0.053380 0.000450 NO RMS Force 0.011811 0.000300 NO Maximum Displacement 0.160031 0.001800 NO RMS Displacement 0.045417 0.001200 NO Predicted change in Energy= 8.231709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272258 -0.993050 -0.190733 2 6 0 -1.542554 0.328503 -0.690655 3 6 0 -0.757405 1.012152 -1.599469 4 6 0 0.782881 -1.023938 1.631738 5 6 0 1.376982 -0.396963 0.572360 6 6 0 1.169709 0.944280 0.070238 7 1 0 -2.007804 -1.286320 0.543411 8 1 0 -2.143018 1.021298 -0.126612 9 1 0 1.985096 -1.061540 -0.018120 10 1 0 0.563966 1.693346 0.552238 11 1 0 1.950268 1.241164 -0.613436 12 1 0 -0.500117 -1.699840 -0.439197 13 1 0 -0.978601 2.066928 -1.579189 14 1 0 -0.119350 0.683112 -2.400624 15 1 0 0.329023 -0.515102 2.465086 16 1 0 1.163183 -2.014030 1.822963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438570 0.000000 3 C 2.504086 1.381947 0.000000 4 C 2.746990 3.553907 4.118111 0.000000 5 C 2.820657 3.262699 3.355303 1.366871 0.000000 6 C 3.128028 2.883490 2.550745 2.542007 1.447073 7 H 1.079816 2.084954 3.382072 3.006862 3.499796 8 H 2.195434 1.076413 2.022206 3.979405 3.858812 9 H 3.262644 3.850823 3.784465 2.041756 1.077094 10 H 3.337731 2.800894 2.615319 2.932043 2.242943 11 H 3.943991 3.610917 2.890709 3.396216 2.101958 12 H 1.075867 2.294359 2.960968 2.528181 2.498848 13 H 3.373056 2.032156 1.077911 4.792319 4.030967 14 H 3.003720 2.252832 1.075746 4.470791 3.499172 15 H 3.137819 3.764727 4.475873 1.076740 2.166699 16 H 3.320956 4.373414 4.955752 1.077720 2.055389 6 7 8 9 10 6 C 0.000000 7 H 3.911018 0.000000 8 H 3.319464 2.406723 0.000000 9 H 2.167020 4.038452 4.625074 0.000000 10 H 1.077195 3.936050 2.870583 3.151875 0.000000 11 H 1.079270 4.836611 4.127993 2.378667 1.866842 12 H 3.168472 1.846520 3.193967 2.600196 3.691738 13 H 2.931925 4.099874 2.135226 4.583421 2.657453 14 H 2.799114 4.014008 3.062798 3.626131 3.194822 15 H 2.927771 3.122238 3.897231 3.034383 2.931113 16 H 3.438559 3.495993 4.893365 2.229881 3.964649 11 12 13 14 15 11 H 0.000000 12 H 3.832004 0.000000 13 H 3.192623 3.964476 0.000000 14 H 2.790838 3.109765 1.824285 0.000000 15 H 3.897461 3.244370 4.973220 5.031091 0.000000 16 H 4.141477 2.825358 5.728533 5.172828 1.831646 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539627 -1.469210 -0.298768 2 6 0 -1.552782 -0.617538 0.264841 3 6 0 -1.905852 0.627818 -0.219109 4 6 0 2.000960 -0.584361 0.256577 5 6 0 1.447069 0.533071 -0.302783 6 6 0 0.465666 1.441626 0.249845 7 1 0 -0.419811 -2.367642 0.288145 8 1 0 -1.837520 -0.706212 1.299117 9 1 0 1.708493 0.653316 -1.340728 10 1 0 0.101863 1.409859 1.263249 11 1 0 0.406782 2.359512 -0.314815 12 1 0 0.069162 -1.358504 -1.178887 13 1 0 -2.442274 1.190634 0.527471 14 1 0 -1.892945 1.053963 -1.206765 15 1 0 2.059133 -0.771380 1.315354 16 1 0 2.754521 -1.051979 -0.355761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9002706 2.5819354 1.8853755 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2060655370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999650 -0.003121 -0.002500 -0.026163 Ang= -3.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723472. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.528782524 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043016221 0.052447155 0.006210063 2 6 0.043138985 -0.068702627 0.022510172 3 6 0.032877922 0.016846171 0.022891365 4 6 0.012489446 0.015009665 -0.008339257 5 6 -0.019207469 0.034440991 -0.006368313 6 6 0.005585378 -0.030804591 -0.012962861 7 1 0.006842174 -0.012033937 -0.001819897 8 1 -0.013855388 -0.016692931 0.003387920 9 1 0.004903652 0.008326625 -0.004643788 10 1 0.011325120 -0.005903868 0.005610865 11 1 -0.007160293 0.010715672 0.002116573 12 1 -0.013526755 0.008538907 -0.016099879 13 1 0.007500928 0.001454783 -0.012734576 14 1 -0.007998351 -0.010184078 0.006289029 15 1 -0.006739962 -0.000300493 -0.009051938 16 1 -0.013159166 -0.003157442 0.003004523 ------------------------------------------------------------------- Cartesian Forces: Max 0.068702627 RMS 0.020015858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058381194 RMS 0.011987422 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00430 0.00683 0.00978 0.01604 0.01867 Eigenvalues --- 0.01919 0.02216 0.02370 0.02571 0.02761 Eigenvalues --- 0.02944 0.03276 0.03616 0.04371 0.06190 Eigenvalues --- 0.06592 0.08569 0.10059 0.10839 0.11209 Eigenvalues --- 0.11954 0.12636 0.13077 0.13593 0.14961 Eigenvalues --- 0.15882 0.18216 0.21031 0.36029 0.36030 Eigenvalues --- 0.36030 0.36037 0.36058 0.36059 0.36059 Eigenvalues --- 0.36059 0.36369 0.36369 0.36868 0.40187 Eigenvalues --- 0.44536 0.468931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D25 D22 D28 D10 1 0.27113 -0.24672 -0.24601 -0.23523 -0.22001 D26 D23 D27 D24 D29 1 -0.21662 -0.21591 -0.20856 -0.20785 -0.20512 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02964 -0.00798 -0.00613 0.00430 2 R2 -0.61709 -0.00578 -0.02054 0.00683 3 R3 0.00183 -0.00026 -0.00969 0.00978 4 R4 0.00192 0.00002 -0.00540 0.01604 5 R5 -0.03055 0.00396 0.00287 0.01867 6 R6 0.00005 -0.00007 -0.00866 0.01919 7 R7 0.65819 0.27113 -0.00911 0.02216 8 R8 -0.00171 0.00002 -0.00279 0.02370 9 R9 -0.00117 0.00020 0.00059 0.02571 10 R10 -0.03609 -0.00137 -0.00321 0.02761 11 R11 -0.00126 -0.00012 0.00740 0.02944 12 R12 -0.00169 -0.00043 -0.01385 0.03276 13 R13 0.02973 0.00994 0.00141 0.03616 14 R14 -0.00002 -0.00027 0.02222 0.04371 15 R15 0.00179 0.00060 0.04811 0.06190 16 R16 0.00188 0.00012 0.00313 0.06592 17 A1 0.08748 0.02667 0.01248 0.08569 18 A2 0.00765 0.01093 0.01081 0.10059 19 A3 0.00731 -0.00529 -0.00336 0.10839 20 A4 -0.03463 0.00557 0.01072 0.11209 21 A5 0.01062 -0.00995 0.01268 0.11954 22 A6 -0.01673 -0.00621 -0.01640 0.12636 23 A7 -0.01803 0.00015 -0.01196 0.13077 24 A8 0.00778 0.00753 -0.01253 0.13593 25 A9 0.01680 -0.00078 -0.02333 0.14961 26 A10 -0.08041 -0.00175 0.01409 0.15882 27 A11 -0.01174 -0.00179 0.02642 0.18216 28 A12 0.00600 -0.00412 0.01764 0.21031 29 A13 0.03801 -0.00452 -0.00202 0.36029 30 A14 -0.00320 0.00898 -0.00021 0.36030 31 A15 0.01458 0.00393 -0.00340 0.36030 32 A16 -0.07656 -0.02163 -0.01616 0.36037 33 A17 -0.01336 -0.01737 -0.00103 0.36058 34 A18 0.02066 0.01609 -0.00309 0.36059 35 A19 0.00785 0.00374 -0.00053 0.36059 36 A20 0.01247 0.00315 -0.00416 0.36059 37 A21 0.00788 0.00494 -0.00126 0.36369 38 A22 -0.02318 0.00791 0.00034 0.36369 39 A23 0.02192 -0.00166 -0.04922 0.36868 40 A24 0.00205 -0.00389 -0.02571 0.40187 41 A25 0.08905 0.02760 0.04966 0.44536 42 A26 0.02257 0.02147 -0.00869 0.46893 43 A27 -0.03773 -0.00885 0.000001000.00000 44 A28 -0.00248 -0.00631 0.000001000.00000 45 A29 -0.00397 -0.00724 0.000001000.00000 46 A30 -0.02032 -0.00500 0.000001000.00000 47 D1 0.11841 -0.04038 0.000001000.00000 48 D2 0.09444 -0.06125 0.000001000.00000 49 D3 0.09272 -0.03263 0.000001000.00000 50 D4 0.06875 -0.05350 0.000001000.00000 51 D5 -0.01052 -0.06521 0.000001000.00000 52 D6 -0.03449 -0.08608 0.000001000.00000 53 D7 0.00567 -0.18610 0.000001000.00000 54 D8 0.05225 -0.15671 0.000001000.00000 55 D9 0.09290 -0.16867 0.000001000.00000 56 D10 -0.08388 -0.22001 0.000001000.00000 57 D11 -0.03730 -0.19062 0.000001000.00000 58 D12 0.00335 -0.20257 0.000001000.00000 59 D13 -0.05933 -0.20461 0.000001000.00000 60 D14 -0.01275 -0.17522 0.000001000.00000 61 D15 0.02790 -0.18717 0.000001000.00000 62 D16 0.01492 -0.09542 0.000001000.00000 63 D17 -0.02934 -0.09080 0.000001000.00000 64 D18 -0.08615 -0.07886 0.000001000.00000 65 D19 0.03586 -0.07474 0.000001000.00000 66 D20 -0.00840 -0.07012 0.000001000.00000 67 D21 -0.06521 -0.05818 0.000001000.00000 68 D22 -0.00364 -0.24601 0.000001000.00000 69 D23 0.04920 -0.21591 0.000001000.00000 70 D24 0.08939 -0.20785 0.000001000.00000 71 D25 -0.09069 -0.24672 0.000001000.00000 72 D26 -0.03784 -0.21662 0.000001000.00000 73 D27 0.00235 -0.20856 0.000001000.00000 74 D28 -0.03893 -0.23523 0.000001000.00000 75 D29 0.01391 -0.20512 0.000001000.00000 76 D30 0.05410 -0.19706 0.000001000.00000 77 D31 -0.02890 -0.05545 0.000001000.00000 78 D32 -0.03642 -0.07519 0.000001000.00000 79 D33 0.07638 -0.00138 0.000001000.00000 80 D34 0.06885 -0.02112 0.000001000.00000 81 D35 0.00603 -0.03123 0.000001000.00000 82 D36 -0.00150 -0.05098 0.000001000.00000 83 D37 -0.10728 -0.15214 0.000001000.00000 84 D38 0.00414 -0.09320 0.000001000.00000 85 D39 -0.07773 -0.14794 0.000001000.00000 86 D40 -0.09821 -0.13139 0.000001000.00000 87 D41 0.01321 -0.07245 0.000001000.00000 88 D42 -0.06866 -0.12719 0.000001000.00000 RFO step: Lambda0=8.646509752D-03 Lambda=-6.24811066D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.13609455 RMS(Int)= 0.02348016 Iteration 2 RMS(Cart)= 0.03352338 RMS(Int)= 0.00274257 Iteration 3 RMS(Cart)= 0.00070772 RMS(Int)= 0.00268672 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00268672 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00268672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71850 -0.05838 0.00000 -0.11385 -0.11095 2.60755 R2 5.91112 0.00329 0.00000 -0.00934 -0.01168 5.89944 R3 2.04056 -0.00263 0.00000 -0.00483 -0.00483 2.03573 R4 2.03309 -0.01160 0.00000 -0.02066 -0.02066 2.01243 R5 2.61150 0.03619 0.00000 0.04902 0.05377 2.66527 R6 2.03413 -0.00124 0.00000 -0.00227 -0.00227 2.03185 R7 7.78210 -0.04326 0.00000 -0.04175 -0.04553 7.73657 R8 2.03696 -0.00036 0.00000 -0.00075 -0.00075 2.03621 R9 2.03287 -0.00631 0.00000 -0.01134 -0.01134 2.02153 R10 2.58301 0.01601 0.00000 0.01700 0.02202 2.60503 R11 2.03474 -0.00431 0.00000 -0.00782 -0.00782 2.02692 R12 2.03660 -0.00121 0.00000 -0.00243 -0.00243 2.03417 R13 2.73457 -0.02385 0.00000 -0.04698 -0.04335 2.69122 R14 2.03541 0.00018 0.00000 0.00015 0.00015 2.03556 R15 2.03560 -0.00796 0.00000 -0.01405 -0.01405 2.02155 R16 2.03952 -0.00357 0.00000 -0.00633 -0.00633 2.03320 A1 1.16659 -0.01687 0.00000 -0.06228 -0.05696 1.10963 A2 1.93669 0.01917 0.00000 0.09851 0.09571 2.03240 A3 2.28910 -0.01708 0.00000 -0.08785 -0.08647 2.20262 A4 2.26955 0.01192 0.00000 0.04665 0.04413 2.31368 A5 1.43625 0.00224 0.00000 0.02552 0.02463 1.46088 A6 2.05722 -0.00219 0.00000 -0.01195 -0.01291 2.04431 A7 2.18492 0.00727 0.00000 0.00683 0.01330 2.19822 A8 2.11061 -0.01507 0.00000 -0.04063 -0.04556 2.06505 A9 1.92105 0.01090 0.00000 0.05840 0.05532 1.97638 A10 0.99072 0.00476 0.00000 0.02113 0.02931 1.02003 A11 1.93384 0.00901 0.00000 0.05255 0.04986 1.98370 A12 2.31235 -0.01100 0.00000 -0.06436 -0.06469 2.24766 A13 2.14814 -0.00063 0.00000 0.00503 0.00318 2.15132 A14 1.78367 -0.00182 0.00000 -0.00265 -0.00406 1.77962 A15 2.02087 0.00073 0.00000 0.00200 0.00280 2.02367 A16 0.83343 -0.01560 0.00000 -0.06352 -0.05590 0.77753 A17 1.78848 -0.00049 0.00000 -0.03795 -0.03942 1.74906 A18 2.38245 0.00137 0.00000 0.01601 0.01598 2.39843 A19 2.17279 -0.00680 0.00000 -0.01051 -0.01373 2.15906 A20 1.98837 0.01438 0.00000 0.05184 0.04747 2.03584 A21 2.03260 -0.00157 0.00000 0.00661 0.00626 2.03886 A22 2.25470 0.00117 0.00000 -0.00864 -0.00318 2.25152 A23 1.96846 0.00968 0.00000 0.04257 0.03995 2.00841 A24 2.05164 -0.01057 0.00000 -0.03085 -0.03379 2.01785 A25 1.12267 0.00933 0.00000 0.03132 0.03671 1.15938 A26 1.59982 -0.00143 0.00000 0.03984 0.04301 1.64282 A27 2.32146 0.00085 0.00000 -0.00317 -0.00713 2.31433 A28 2.17707 -0.00469 0.00000 -0.05524 -0.05805 2.11903 A29 1.95107 0.00200 0.00000 0.04011 0.03746 1.98852 A30 2.09308 -0.00111 0.00000 -0.02274 -0.02364 2.06944 D1 0.89772 -0.00274 0.00000 -0.05359 -0.04943 0.84829 D2 -1.82102 -0.01435 0.00000 -0.14102 -0.13728 -1.95830 D3 3.09382 0.00279 0.00000 -0.03720 -0.03568 3.05814 D4 0.37508 -0.00882 0.00000 -0.12463 -0.12354 0.25155 D5 -0.06942 -0.00292 0.00000 -0.11207 -0.11152 -0.18093 D6 -2.78816 -0.01453 0.00000 -0.19950 -0.19937 -2.98753 D7 3.12892 0.00170 0.00000 -0.22402 -0.22249 2.90643 D8 0.89123 0.00950 0.00000 -0.12573 -0.12439 0.76683 D9 -1.46847 0.01247 0.00000 -0.13827 -0.13604 -1.60451 D10 1.40871 -0.00712 0.00000 -0.29299 -0.29376 1.11495 D11 -0.82899 0.00067 0.00000 -0.19470 -0.19566 -1.02465 D12 3.09450 0.00365 0.00000 -0.20724 -0.20731 2.88719 D13 -0.68846 -0.01012 0.00000 -0.31514 -0.31606 -1.00452 D14 -2.92615 -0.00233 0.00000 -0.21685 -0.21797 3.13907 D15 0.99734 0.00064 0.00000 -0.22939 -0.22962 0.76772 D16 -0.78963 -0.01652 0.00000 -0.18076 -0.18106 -0.97069 D17 -2.82620 -0.01133 0.00000 -0.16031 -0.16382 -2.99002 D18 0.52056 -0.00401 0.00000 -0.10202 -0.10286 0.41770 D19 1.96782 -0.01135 0.00000 -0.12069 -0.11735 1.85047 D20 -0.06875 -0.00616 0.00000 -0.10024 -0.10011 -0.16886 D21 -3.00518 0.00116 0.00000 -0.04195 -0.03915 -3.04432 D22 3.02634 -0.00568 0.00000 -0.31570 -0.31584 2.71051 D23 -1.06413 -0.00883 0.00000 -0.26998 -0.26809 -1.33221 D24 1.61758 -0.01133 0.00000 -0.31518 -0.31644 1.30113 D25 -1.60610 0.00963 0.00000 -0.23573 -0.23476 -1.84086 D26 0.58662 0.00648 0.00000 -0.19002 -0.18701 0.39960 D27 -3.01486 0.00397 0.00000 -0.23521 -0.23537 3.03295 D28 0.70157 0.00819 0.00000 -0.23117 -0.23217 0.46940 D29 2.89429 0.00504 0.00000 -0.18546 -0.18442 2.70987 D30 -0.70719 0.00253 0.00000 -0.23065 -0.23278 -0.93997 D31 0.89412 0.00056 0.00000 -0.07192 -0.07013 0.82399 D32 -2.10325 -0.00101 0.00000 -0.09649 -0.09669 -2.19994 D33 -0.40321 0.00877 0.00000 0.04073 0.03949 -0.36372 D34 2.88260 0.00720 0.00000 0.01616 0.01293 2.89553 D35 -3.08522 -0.00594 0.00000 -0.07863 -0.07618 3.12179 D36 0.20060 -0.00751 0.00000 -0.10319 -0.10274 0.09786 D37 -1.15059 -0.00393 0.00000 -0.18783 -0.18972 -1.34031 D38 0.12162 0.00556 0.00000 -0.06464 -0.06648 0.05514 D39 2.88934 -0.00548 0.00000 -0.17642 -0.17881 2.71054 D40 1.84099 -0.00085 0.00000 -0.15713 -0.15789 1.68309 D41 3.11320 0.00865 0.00000 -0.03394 -0.03465 3.07854 D42 -0.40227 -0.00240 0.00000 -0.14573 -0.14698 -0.54925 Item Value Threshold Converged? Maximum Force 0.058381 0.000450 NO RMS Force 0.011987 0.000300 NO Maximum Displacement 0.681614 0.001800 NO RMS Displacement 0.159786 0.001200 NO Predicted change in Energy=-2.879343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310507 -1.036557 -0.334799 2 6 0 -1.518838 0.292752 -0.640650 3 6 0 -0.706068 1.087524 -1.475497 4 6 0 0.833754 -0.887128 1.763436 5 6 0 1.337404 -0.414320 0.570493 6 6 0 1.151854 0.859501 -0.038693 7 1 0 -1.983273 -1.474781 0.383420 8 1 0 -2.158858 0.869836 0.002330 9 1 0 1.860861 -1.143481 -0.025002 10 1 0 0.595067 1.633614 0.446202 11 1 0 1.940998 1.139298 -0.714394 12 1 0 -0.606323 -1.686094 -0.799892 13 1 0 -0.964599 2.133476 -1.461911 14 1 0 -0.045356 0.778807 -2.258128 15 1 0 0.485986 -0.253176 2.555669 16 1 0 1.087901 -1.899273 2.027415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379858 0.000000 3 C 2.485610 1.410400 0.000000 4 C 3.003794 3.564608 4.094018 0.000000 5 C 2.866735 3.181970 3.258433 1.378522 0.000000 6 C 3.121849 2.795738 2.359719 2.529737 1.424133 7 H 1.077262 2.094897 3.413537 3.191461 3.490913 8 H 2.113691 1.075210 2.083738 3.891548 3.767720 9 H 3.188257 3.723459 3.697356 2.078263 1.077171 10 H 3.372090 2.729056 2.384133 2.854158 2.181868 11 H 3.930741 3.562659 2.754798 3.387039 2.104516 12 H 1.064934 2.184919 2.856457 3.046772 2.696931 13 H 3.382180 2.090434 1.077515 4.770848 3.990131 14 H 2.931782 2.241346 1.069746 4.440850 3.366998 15 H 3.492260 3.812323 4.412342 1.072600 2.166057 16 H 3.475154 4.326503 4.940614 1.076435 2.095223 6 7 8 9 10 6 C 0.000000 7 H 3.931422 0.000000 8 H 3.310983 2.381866 0.000000 9 H 2.124810 3.879940 4.495813 0.000000 10 H 1.069760 4.039047 2.892141 3.088127 0.000000 11 H 1.075921 4.841334 4.170746 2.385952 1.844684 12 H 3.186011 1.827805 3.096240 2.642324 3.743868 13 H 2.850954 4.178811 2.273113 4.559208 2.514620 14 H 2.523038 3.976425 3.095941 3.509374 2.907617 15 H 2.900369 3.508307 3.843942 3.056597 2.832266 16 H 3.447278 3.509277 4.723386 2.319721 3.901847 11 12 13 14 15 11 H 0.000000 12 H 3.805128 0.000000 13 H 3.160644 3.893038 0.000000 14 H 2.541392 2.918368 1.820466 0.000000 15 H 3.840489 3.808697 4.892980 4.951763 0.000000 16 H 4.180694 3.302954 5.714124 5.179022 1.830570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696691 -1.476618 -0.380980 2 6 0 -1.504719 -0.597867 0.311043 3 6 0 -1.808001 0.725168 -0.072135 4 6 0 2.059044 -0.545003 0.367882 5 6 0 1.426921 0.448837 -0.348376 6 6 0 0.450804 1.388027 0.091252 7 1 0 -0.504681 -2.425518 0.091476 8 1 0 -1.698211 -0.793425 1.350463 9 1 0 1.629055 0.448058 -1.406411 10 1 0 0.137151 1.429101 1.113173 11 1 0 0.419228 2.290718 -0.493348 12 1 0 -0.316856 -1.339035 -1.366313 13 1 0 -2.336123 1.283721 0.682945 14 1 0 -1.788473 1.161053 -1.048854 15 1 0 2.137027 -0.550028 1.437631 16 1 0 2.757739 -1.159915 -0.172879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8933424 2.6001192 1.9174175 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3867378448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.20D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.008942 -0.011329 0.013271 Ang= 2.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723444. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.556531273 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035187282 0.037707217 0.003939816 2 6 0.016990017 -0.051599916 0.012409381 3 6 0.045930159 -0.001631571 0.031744822 4 6 0.026975766 0.015296631 -0.037426851 5 6 -0.024005232 -0.012325086 0.021220304 6 6 -0.018752506 0.015826867 -0.018385041 7 1 0.004211431 -0.004278309 -0.002318192 8 1 -0.009188889 -0.006232044 -0.003222206 9 1 0.001973510 0.001202424 -0.000565327 10 1 0.015914418 0.003238694 0.012856949 11 1 -0.004645248 0.008067434 -0.000280971 12 1 0.001248670 0.002213976 -0.006335863 13 1 0.008809712 0.000656633 -0.003867121 14 1 -0.013117433 -0.009768380 -0.006121359 15 1 -0.011153492 0.000609360 -0.006140459 16 1 -0.006003600 0.001016072 0.002492117 ------------------------------------------------------------------- Cartesian Forces: Max 0.051599916 RMS 0.017517015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044822867 RMS 0.010702124 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00298 0.00703 0.01059 0.01636 0.01897 Eigenvalues --- 0.01909 0.02191 0.02391 0.02795 0.02924 Eigenvalues --- 0.03098 0.03503 0.03687 0.04493 0.05799 Eigenvalues --- 0.06653 0.08316 0.09656 0.10851 0.11218 Eigenvalues --- 0.11833 0.12101 0.13108 0.13888 0.15267 Eigenvalues --- 0.15971 0.18039 0.21119 0.36029 0.36030 Eigenvalues --- 0.36030 0.36054 0.36058 0.36058 0.36059 Eigenvalues --- 0.36071 0.36369 0.36369 0.36804 0.40175 Eigenvalues --- 0.44336 0.466441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D37 D39 D25 D23 1 0.28231 0.28117 0.27551 0.26081 0.25044 D26 D28 D40 D24 D42 1 0.22894 0.21931 0.21829 0.21525 0.21263 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03488 0.05963 -0.01700 -0.00298 2 R2 -0.60996 0.16733 -0.02292 0.00703 3 R3 0.00206 0.00333 -0.01133 0.01059 4 R4 0.00293 -0.01171 -0.00849 0.01636 5 R5 -0.03092 -0.02947 -0.00966 0.01897 6 R6 0.00016 -0.00105 0.00387 0.01909 7 R7 0.65858 -0.03115 -0.01041 0.02191 8 R8 -0.00167 0.00277 -0.00120 0.02391 9 R9 -0.00061 -0.00256 0.00136 0.02795 10 R10 -0.04173 0.03459 -0.00348 0.02924 11 R11 -0.00087 -0.00146 -0.01611 0.03098 12 R12 -0.00157 0.00316 0.00321 0.03503 13 R13 0.02423 -0.06176 -0.00145 0.03687 14 R14 -0.00002 -0.00044 0.02349 0.04493 15 R15 0.00248 -0.00541 -0.03568 0.05799 16 R16 0.00219 -0.00020 0.02427 0.06653 17 A1 0.09098 0.04236 0.00194 0.08316 18 A2 0.00374 -0.06574 0.00558 0.09656 19 A3 0.00582 0.04309 -0.01229 0.10851 20 A4 -0.04463 0.00104 0.00478 0.11218 21 A5 0.01863 0.01684 0.02098 0.11833 22 A6 -0.01740 0.01785 -0.00755 0.12101 23 A7 -0.03340 0.02761 -0.00216 0.13108 24 A8 0.01248 -0.01948 -0.00461 0.13888 25 A9 0.02497 -0.00986 0.01448 0.15267 26 A10 -0.08438 -0.07083 -0.00381 0.15971 27 A11 -0.01351 0.02230 0.03837 0.18039 28 A12 0.01028 0.02148 0.00502 0.21119 29 A13 0.04436 0.02043 -0.00176 0.36029 30 A14 -0.01155 -0.03579 0.00035 0.36030 31 A15 0.01594 -0.01404 -0.00161 0.36030 32 A16 -0.07526 0.11820 -0.00211 0.36054 33 A17 -0.01088 0.01210 -0.00267 0.36058 34 A18 0.02393 -0.00926 0.00013 0.36058 35 A19 0.00340 0.03252 0.00041 0.36059 36 A20 0.01070 -0.04927 0.00124 0.36071 37 A21 0.00549 -0.01621 -0.00020 0.36369 38 A22 -0.00628 0.02854 0.00074 0.36369 39 A23 0.01252 -0.00702 -0.01228 0.36804 40 A24 -0.00588 -0.02720 0.04842 0.40175 41 A25 0.08613 -0.02168 0.01396 0.44336 42 A26 0.02919 -0.12222 -0.03136 0.46644 43 A27 -0.04165 0.01572 0.000001000.00000 44 A28 -0.00460 0.03862 0.000001000.00000 45 A29 -0.00557 0.03383 0.000001000.00000 46 A30 -0.02189 0.01457 0.000001000.00000 47 D1 0.12767 0.04134 0.000001000.00000 48 D2 0.10720 0.05040 0.000001000.00000 49 D3 0.09846 0.06954 0.000001000.00000 50 D4 0.07798 0.07859 0.000001000.00000 51 D5 -0.00119 0.00943 0.000001000.00000 52 D6 -0.02166 0.01849 0.000001000.00000 53 D7 0.02914 0.10250 0.000001000.00000 54 D8 0.06465 -0.00214 0.000001000.00000 55 D9 0.10533 0.12680 0.000001000.00000 56 D10 -0.06509 0.15912 0.000001000.00000 57 D11 -0.02958 0.05448 0.000001000.00000 58 D12 0.01110 0.18343 0.000001000.00000 59 D13 -0.03981 0.11625 0.000001000.00000 60 D14 -0.00430 0.01162 0.000001000.00000 61 D15 0.03638 0.14056 0.000001000.00000 62 D16 0.02675 0.09369 0.000001000.00000 63 D17 -0.01627 0.09340 0.000001000.00000 64 D18 -0.07700 -0.04239 0.000001000.00000 65 D19 0.04494 0.08298 0.000001000.00000 66 D20 0.00192 0.08268 0.000001000.00000 67 D21 -0.05880 -0.05310 0.000001000.00000 68 D22 0.00080 0.28231 0.000001000.00000 69 D23 0.06181 0.25044 0.000001000.00000 70 D24 0.10468 0.21525 0.000001000.00000 71 D25 -0.08734 0.26081 0.000001000.00000 72 D26 -0.02633 0.22894 0.000001000.00000 73 D27 0.01655 0.19375 0.000001000.00000 74 D28 -0.03685 0.21931 0.000001000.00000 75 D29 0.02416 0.18744 0.000001000.00000 76 D30 0.06704 0.15226 0.000001000.00000 77 D31 -0.03699 0.00417 0.000001000.00000 78 D32 -0.04059 0.06792 0.000001000.00000 79 D33 0.07238 -0.10686 0.000001000.00000 80 D34 0.06877 -0.04311 0.000001000.00000 81 D35 0.00527 0.00836 0.000001000.00000 82 D36 0.00166 0.07211 0.000001000.00000 83 D37 -0.09506 0.28117 0.000001000.00000 84 D38 0.00536 0.08649 0.000001000.00000 85 D39 -0.06902 0.27551 0.000001000.00000 86 D40 -0.09040 0.21829 0.000001000.00000 87 D41 0.01001 0.02361 0.000001000.00000 88 D42 -0.06437 0.21263 0.000001000.00000 RFO step: Lambda0=1.557924458D-02 Lambda=-5.75214851D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.07054908 RMS(Int)= 0.00755411 Iteration 2 RMS(Cart)= 0.01128757 RMS(Int)= 0.00040801 Iteration 3 RMS(Cart)= 0.00001759 RMS(Int)= 0.00040783 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60755 -0.04482 0.00000 -0.02549 -0.02504 2.58251 R2 5.89944 0.00162 0.00000 0.06026 0.05995 5.95939 R3 2.03573 -0.00244 0.00000 -0.00129 -0.00129 2.03444 R4 2.01243 0.00224 0.00000 -0.00296 -0.00296 2.00947 R5 2.66527 0.02942 0.00000 0.00923 0.00978 2.67505 R6 2.03185 0.00020 0.00000 -0.00027 -0.00027 2.03158 R7 7.73657 -0.04425 0.00000 -0.27111 -0.27159 7.46498 R8 2.03621 -0.00153 0.00000 -0.00063 -0.00063 2.03558 R9 2.02153 -0.00080 0.00000 -0.00248 -0.00248 2.01904 R10 2.60503 -0.01441 0.00000 -0.00070 -0.00013 2.60490 R11 2.02692 -0.00056 0.00000 -0.00143 -0.00143 2.02549 R12 2.03417 -0.00176 0.00000 -0.00049 -0.00049 2.03367 R13 2.69122 0.02434 0.00000 -0.01361 -0.01311 2.67811 R14 2.03556 0.00046 0.00000 0.00046 0.00046 2.03602 R15 2.02155 -0.00011 0.00000 -0.00316 -0.00316 2.01839 R16 2.03320 -0.00113 0.00000 -0.00158 -0.00158 2.03162 A1 1.10963 -0.02075 0.00000 -0.04969 -0.04960 1.06003 A2 2.03240 0.01928 0.00000 0.02530 0.02545 2.05784 A3 2.20262 -0.01642 0.00000 -0.03240 -0.03197 2.17065 A4 2.31368 0.00798 0.00000 0.01804 0.01760 2.33128 A5 1.46088 0.00305 0.00000 0.02792 0.02769 1.48858 A6 2.04431 -0.00261 0.00000 0.00527 0.00450 2.04881 A7 2.19822 -0.00493 0.00000 -0.00683 -0.00638 2.19184 A8 2.06505 -0.00164 0.00000 -0.01197 -0.01241 2.05264 A9 1.97638 0.00767 0.00000 0.02323 0.02318 1.99956 A10 1.02003 0.01460 0.00000 0.00098 0.00168 1.02171 A11 1.98370 -0.00156 0.00000 0.02346 0.02345 2.00715 A12 2.24766 -0.00409 0.00000 -0.01457 -0.01481 2.23286 A13 2.15132 -0.00585 0.00000 0.00092 0.00102 2.15234 A14 1.77962 -0.00066 0.00000 -0.01301 -0.01368 1.76594 A15 2.02367 0.00289 0.00000 -0.00523 -0.00518 2.01849 A16 0.77753 -0.01958 0.00000 0.01488 0.01554 0.79308 A17 1.74906 -0.00006 0.00000 -0.00134 -0.00128 1.74777 A18 2.39843 0.00235 0.00000 -0.00887 -0.00978 2.38865 A19 2.15906 -0.01003 0.00000 -0.00273 -0.00263 2.15643 A20 2.03584 0.01668 0.00000 0.01479 0.01471 2.05054 A21 2.03886 -0.00194 0.00000 -0.00818 -0.00836 2.03050 A22 2.25152 -0.00288 0.00000 -0.00449 -0.00397 2.24755 A23 2.00841 0.00332 0.00000 0.01117 0.01077 2.01919 A24 2.01785 -0.00010 0.00000 -0.00866 -0.00894 2.00891 A25 1.15938 0.00637 0.00000 -0.01560 -0.01412 1.14526 A26 1.64282 0.01152 0.00000 -0.01740 -0.01808 1.62474 A27 2.31433 -0.00708 0.00000 -0.00319 -0.00329 2.31104 A28 2.11903 0.00051 0.00000 -0.00135 -0.00191 2.11712 A29 1.98852 -0.00253 0.00000 0.03257 0.03187 2.02040 A30 2.06944 -0.00364 0.00000 -0.00856 -0.00889 2.06055 D1 0.84829 -0.00084 0.00000 0.01515 0.01603 0.86432 D2 -1.95830 -0.00640 0.00000 -0.00562 -0.00479 -1.96309 D3 3.05814 -0.00172 0.00000 0.01703 0.01712 3.07525 D4 0.25155 -0.00728 0.00000 -0.00373 -0.00370 0.24784 D5 -0.18093 0.00145 0.00000 -0.00543 -0.00506 -0.18599 D6 -2.98753 -0.00411 0.00000 -0.02619 -0.02588 -3.01341 D7 2.90643 0.00680 0.00000 0.05753 0.05732 2.96375 D8 0.76683 0.01290 0.00000 0.04780 0.04762 0.81445 D9 -1.60451 0.01054 0.00000 0.09013 0.09026 -1.51425 D10 1.11495 -0.00038 0.00000 0.06903 0.06911 1.18406 D11 -1.02465 0.00571 0.00000 0.05930 0.05940 -0.96525 D12 2.88719 0.00335 0.00000 0.10163 0.10205 2.98924 D13 -1.00452 -0.00318 0.00000 0.02556 0.02498 -0.97954 D14 3.13907 0.00292 0.00000 0.01583 0.01527 -3.12885 D15 0.76772 0.00056 0.00000 0.05816 0.05792 0.82564 D16 -0.97069 -0.01058 0.00000 0.00882 0.00919 -0.96150 D17 -2.99002 -0.00714 0.00000 0.01859 0.01850 -2.97152 D18 0.41770 0.00518 0.00000 0.00152 0.00179 0.41949 D19 1.85047 -0.00666 0.00000 0.02317 0.02377 1.87424 D20 -0.16886 -0.00322 0.00000 0.03293 0.03308 -0.13578 D21 -3.04432 0.00909 0.00000 0.01586 0.01637 -3.02796 D22 2.71051 0.00119 0.00000 0.13570 0.13543 2.84594 D23 -1.33221 -0.00290 0.00000 0.12450 0.12427 -1.20795 D24 1.30113 -0.00297 0.00000 0.07791 0.07771 1.37884 D25 -1.84086 0.01042 0.00000 0.16634 0.16631 -1.67454 D26 0.39960 0.00632 0.00000 0.15513 0.15515 0.55475 D27 3.03295 0.00626 0.00000 0.10855 0.10859 3.14154 D28 0.46940 0.00883 0.00000 0.14530 0.14502 0.61442 D29 2.70987 0.00473 0.00000 0.13409 0.13385 2.84372 D30 -0.93997 0.00467 0.00000 0.08751 0.08729 -0.85268 D31 0.82399 0.00171 0.00000 0.00571 0.00631 0.83029 D32 -2.19994 -0.00208 0.00000 0.02760 0.02803 -2.17191 D33 -0.36372 0.01024 0.00000 -0.01237 -0.01210 -0.37583 D34 2.89553 0.00645 0.00000 0.00952 0.00962 2.90515 D35 3.12179 -0.00558 0.00000 -0.02407 -0.02353 3.09826 D36 0.09786 -0.00938 0.00000 -0.00217 -0.00181 0.09605 D37 -1.34031 -0.01295 0.00000 0.10596 0.10588 -1.23443 D38 0.05514 0.00612 0.00000 0.07329 0.07343 0.12857 D39 2.71054 -0.00701 0.00000 0.11974 0.11954 2.83007 D40 1.68309 -0.00895 0.00000 0.08509 0.08537 1.76846 D41 3.07854 0.01012 0.00000 0.05241 0.05292 3.13146 D42 -0.54925 -0.00301 0.00000 0.09886 0.09902 -0.45022 Item Value Threshold Converged? Maximum Force 0.044823 0.000450 NO RMS Force 0.010702 0.000300 NO Maximum Displacement 0.266004 0.001800 NO RMS Displacement 0.077598 0.001200 NO Predicted change in Energy=-1.760468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330285 -1.036110 -0.268721 2 6 0 -1.486982 0.282218 -0.592867 3 6 0 -0.643000 1.024885 -1.453098 4 6 0 0.791266 -0.903047 1.682314 5 6 0 1.345730 -0.366473 0.540037 6 6 0 1.136904 0.913640 -0.031051 7 1 0 -2.010513 -1.462980 0.448287 8 1 0 -2.115477 0.880109 0.042183 9 1 0 1.923636 -1.047183 -0.062854 10 1 0 0.569831 1.662362 0.477523 11 1 0 1.877886 1.235296 -0.740483 12 1 0 -0.650491 -1.696238 -0.751279 13 1 0 -0.823836 2.086734 -1.462952 14 1 0 -0.009469 0.656370 -2.230518 15 1 0 0.376256 -0.311273 2.473781 16 1 0 1.048543 -1.918310 1.929700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366607 0.000000 3 C 2.474432 1.415576 0.000000 4 C 2.885346 3.430993 3.950297 0.000000 5 C 2.874641 3.119059 3.140623 1.378455 0.000000 6 C 3.153575 2.756648 2.280932 2.520999 1.417193 7 H 1.076582 2.098524 3.416845 3.112285 3.532013 8 H 2.094059 1.075067 2.103571 3.784023 3.712382 9 H 3.260446 3.698721 3.579646 2.085341 1.077413 10 H 3.383648 2.698335 2.367410 2.842865 2.173039 11 H 3.959066 3.500354 2.628109 3.409281 2.118628 12 H 1.063368 2.153857 2.810181 2.937718 2.724091 13 H 3.381543 2.110234 1.077182 4.630339 3.838907 14 H 2.908211 2.237171 1.068432 4.287565 3.249423 15 H 3.310436 3.637061 4.271367 1.071844 2.163860 16 H 3.357105 4.199351 4.792394 1.076174 2.104206 6 7 8 9 10 6 C 0.000000 7 H 3.972949 0.000000 8 H 3.253378 2.380337 0.000000 9 H 2.113003 3.988946 4.476597 0.000000 10 H 1.068085 4.052999 2.830604 3.076757 0.000000 11 H 1.075086 4.879909 4.084810 2.381382 1.837643 12 H 3.244221 1.828395 3.068115 2.742504 3.778800 13 H 2.696478 4.202559 2.321575 4.396625 2.426487 14 H 2.493595 3.958765 3.106525 3.367159 2.946370 15 H 2.890187 3.335524 3.679781 3.061122 2.813850 16 H 3.445619 3.429247 4.626542 2.344125 3.893482 11 12 13 14 15 11 H 0.000000 12 H 3.871265 0.000000 13 H 2.923390 3.853232 0.000000 14 H 2.473352 2.851985 1.816120 0.000000 15 H 3.870176 3.656959 4.763247 4.818251 0.000000 16 H 4.214608 3.181773 5.572815 5.005575 1.824982 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680444 -1.500575 -0.348021 2 6 0 -1.458705 -0.590035 0.309886 3 6 0 -1.726492 0.730630 -0.123693 4 6 0 1.972265 -0.583377 0.320639 5 6 0 1.397573 0.485673 -0.332812 6 6 0 0.434674 1.407062 0.149170 7 1 0 -0.508833 -2.452155 0.125343 8 1 0 -1.664378 -0.769424 1.349735 9 1 0 1.619821 0.564826 -1.384078 10 1 0 0.133503 1.409802 1.173911 11 1 0 0.345104 2.322907 -0.406721 12 1 0 -0.318129 -1.375207 -1.339869 13 1 0 -2.223412 1.355311 0.599608 14 1 0 -1.691657 1.114565 -1.120151 15 1 0 2.013928 -0.672491 1.387960 16 1 0 2.660819 -1.194406 -0.236755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7811403 2.7932658 1.9905952 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5365344324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003939 0.002026 0.002466 Ang= -0.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723730. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.575592566 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026185846 0.027984278 0.001893574 2 6 0.009402202 -0.038772933 0.009581442 3 6 0.048471476 0.000329440 0.040387560 4 6 0.026468843 0.017985169 -0.034344381 5 6 -0.019100749 -0.017356551 0.020940266 6 6 -0.027275806 0.014018648 -0.026126212 7 1 0.004111789 -0.003033878 -0.001552113 8 1 -0.007562828 -0.002543269 -0.004170200 9 1 0.000998540 0.000023528 0.000413617 10 1 0.014419016 0.004706107 0.013058992 11 1 -0.000918239 0.006500956 0.003533619 12 1 0.001328495 -0.001227491 -0.005779293 13 1 0.003679360 -0.001160305 -0.005514699 14 1 -0.012697075 -0.009497005 -0.006992325 15 1 -0.010166077 0.001303873 -0.006172831 16 1 -0.004973100 0.000739433 0.000842986 ------------------------------------------------------------------- Cartesian Forces: Max 0.048471476 RMS 0.016574512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041713807 RMS 0.009488388 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00043 0.00618 0.01042 0.01749 0.01860 Eigenvalues --- 0.01916 0.02254 0.02390 0.02773 0.02891 Eigenvalues --- 0.03085 0.03392 0.03705 0.04328 0.05296 Eigenvalues --- 0.06814 0.08277 0.09477 0.10686 0.11250 Eigenvalues --- 0.11721 0.12295 0.13249 0.13838 0.15341 Eigenvalues --- 0.15950 0.17672 0.21160 0.36029 0.36030 Eigenvalues --- 0.36031 0.36054 0.36056 0.36058 0.36059 Eigenvalues --- 0.36070 0.36369 0.36369 0.36890 0.39849 Eigenvalues --- 0.44230 0.465961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D37 D30 D29 D24 1 0.60178 -0.23937 -0.23422 -0.22125 -0.20458 D27 D23 D39 D38 D28 1 -0.19356 -0.19161 -0.18852 -0.18577 -0.18289 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03415 -0.02012 -0.02775 -0.00043 2 R2 -0.61184 0.13590 -0.02679 0.00618 3 R3 0.00203 0.00194 -0.01183 0.01042 4 R4 0.00270 -0.00423 0.01374 0.01749 5 R5 -0.03025 0.00131 -0.01197 0.01860 6 R6 0.00013 -0.00103 0.00000 0.01916 7 R7 0.66402 0.60178 -0.01097 0.02254 8 R8 -0.00165 0.00177 0.00027 0.02390 9 R9 -0.00070 -0.00321 0.00410 0.02773 10 R10 -0.03883 0.00312 0.01821 0.02891 11 R11 -0.00094 -0.00068 -0.01148 0.03085 12 R12 -0.00158 0.00049 0.00159 0.03392 13 R13 0.02445 0.00933 -0.00116 0.03705 14 R14 -0.00004 0.00004 0.02270 0.04328 15 R15 0.00235 -0.00364 0.02835 0.05296 16 R16 0.00214 0.00186 0.01545 0.06814 17 A1 0.08875 0.08587 0.00208 0.08277 18 A2 0.00172 0.01837 0.00579 0.09477 19 A3 0.00623 -0.01768 0.00769 0.10686 20 A4 -0.04374 -0.02630 0.00738 0.11250 21 A5 0.01792 -0.03696 0.01519 0.11721 22 A6 -0.01676 -0.00454 -0.00464 0.12295 23 A7 -0.02849 0.00660 -0.00175 0.13249 24 A8 0.00968 -0.01026 -0.00443 0.13838 25 A9 0.02167 0.01314 0.01007 0.15341 26 A10 -0.08274 -0.01183 0.00216 0.15950 27 A11 -0.01526 -0.00647 0.03322 0.17672 28 A12 0.01061 0.02834 0.00324 0.21160 29 A13 0.04312 -0.05230 -0.00138 0.36029 30 A14 -0.01173 0.01104 0.00022 0.36030 31 A15 0.01663 -0.00577 -0.00076 0.36031 32 A16 -0.07489 -0.03216 -0.00336 0.36054 33 A17 -0.01171 0.01486 -0.00154 0.36056 34 A18 0.02601 -0.02044 0.00004 0.36058 35 A19 0.00386 -0.02605 0.00013 0.36059 36 A20 0.00725 0.03639 0.00275 0.36070 37 A21 0.00712 -0.00207 0.00048 0.36369 38 A22 -0.00780 -0.01872 0.00042 0.36369 39 A23 0.01281 0.01457 -0.00253 0.36890 40 A24 -0.00464 0.01453 0.03784 0.39849 41 A25 0.08287 0.00311 0.00682 0.44230 42 A26 0.02851 0.03733 -0.02541 0.46596 43 A27 -0.04216 -0.04621 0.000001000.00000 44 A28 -0.00485 -0.00410 0.000001000.00000 45 A29 -0.00244 -0.00239 0.000001000.00000 46 A30 -0.02101 0.00485 0.000001000.00000 47 D1 0.11969 0.07541 0.000001000.00000 48 D2 0.10416 0.03629 0.000001000.00000 49 D3 0.08948 0.05987 0.000001000.00000 50 D4 0.07395 0.02074 0.000001000.00000 51 D5 -0.00089 0.02074 0.000001000.00000 52 D6 -0.01642 -0.01838 0.000001000.00000 53 D7 0.02212 -0.01813 0.000001000.00000 54 D8 0.06117 0.00608 0.000001000.00000 55 D9 0.09807 -0.00739 0.000001000.00000 56 D10 -0.07233 -0.12746 0.000001000.00000 57 D11 -0.03328 -0.10325 0.000001000.00000 58 D12 0.00362 -0.11672 0.000001000.00000 59 D13 -0.04336 -0.06614 0.000001000.00000 60 D14 -0.00431 -0.04193 0.000001000.00000 61 D15 0.03259 -0.05540 0.000001000.00000 62 D16 0.02583 -0.05986 0.000001000.00000 63 D17 -0.01379 0.00234 0.000001000.00000 64 D18 -0.07519 -0.07616 0.000001000.00000 65 D19 0.03939 -0.02543 0.000001000.00000 66 D20 -0.00023 0.03677 0.000001000.00000 67 D21 -0.06162 -0.04173 0.000001000.00000 68 D22 -0.00668 -0.15325 0.000001000.00000 69 D23 0.05220 -0.19161 0.000001000.00000 70 D24 0.09671 -0.20458 0.000001000.00000 71 D25 -0.09338 -0.14223 0.000001000.00000 72 D26 -0.03450 -0.18059 0.000001000.00000 73 D27 0.01002 -0.19356 0.000001000.00000 74 D28 -0.04528 -0.18289 0.000001000.00000 75 D29 0.01361 -0.22125 0.000001000.00000 76 D30 0.05812 -0.23422 0.000001000.00000 77 D31 -0.03557 0.11711 0.000001000.00000 78 D32 -0.03887 0.02015 0.000001000.00000 79 D33 0.07158 0.09161 0.000001000.00000 80 D34 0.06828 -0.00535 0.000001000.00000 81 D35 0.00592 0.06208 0.000001000.00000 82 D36 0.00262 -0.03488 0.000001000.00000 83 D37 -0.09787 -0.23937 0.000001000.00000 84 D38 0.00180 -0.18577 0.000001000.00000 85 D39 -0.07250 -0.18852 0.000001000.00000 86 D40 -0.09342 -0.14287 0.000001000.00000 87 D41 0.00625 -0.08926 0.000001000.00000 88 D42 -0.06805 -0.09201 0.000001000.00000 RFO step: Lambda0=2.753767927D-02 Lambda=-5.35557729D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.11048344 RMS(Int)= 0.00994663 Iteration 2 RMS(Cart)= 0.01129255 RMS(Int)= 0.00287899 Iteration 3 RMS(Cart)= 0.00017224 RMS(Int)= 0.00287702 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00287702 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00287702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58251 -0.03022 0.00000 -0.07276 -0.07754 2.50498 R2 5.95939 -0.00136 0.00000 0.05129 0.05698 6.01638 R3 2.03444 -0.00243 0.00000 -0.00314 -0.00314 2.03131 R4 2.00947 0.00423 0.00000 0.00616 0.00616 2.01563 R5 2.67505 0.02322 0.00000 0.02990 0.02766 2.70271 R6 2.03158 0.00054 0.00000 0.00038 0.00038 2.03196 R7 7.46498 -0.04171 0.00000 0.13650 0.13538 7.60036 R8 2.03558 -0.00171 0.00000 -0.00221 -0.00221 2.03337 R9 2.01904 0.00083 0.00000 -0.00056 -0.00056 2.01848 R10 2.60490 -0.01664 0.00000 -0.02961 -0.02882 2.57608 R11 2.02549 0.00010 0.00000 -0.00005 -0.00005 2.02544 R12 2.03367 -0.00169 0.00000 -0.00283 -0.00283 2.03084 R13 2.67811 0.02554 0.00000 0.04334 0.03975 2.71786 R14 2.03602 0.00029 0.00000 0.00069 0.00069 2.03670 R15 2.01839 0.00186 0.00000 0.00118 0.00118 2.01957 R16 2.03162 -0.00102 0.00000 -0.00047 -0.00047 2.03115 A1 1.06003 -0.02072 0.00000 -0.03535 -0.03310 1.02693 A2 2.05784 0.01704 0.00000 0.08912 0.08749 2.14533 A3 2.17065 -0.01286 0.00000 -0.07610 -0.07470 2.09595 A4 2.33128 0.00818 0.00000 0.00503 0.00324 2.33452 A5 1.48858 0.00377 0.00000 -0.00083 -0.00014 1.48843 A6 2.04881 -0.00375 0.00000 -0.01386 -0.01361 2.03520 A7 2.19184 -0.00423 0.00000 -0.02305 -0.02184 2.16999 A8 2.05264 0.00187 0.00000 0.00371 0.00177 2.05442 A9 1.99956 0.00311 0.00000 0.03258 0.03224 2.03180 A10 1.02171 0.01513 0.00000 0.05187 0.05070 1.07241 A11 2.00715 -0.00217 0.00000 0.00564 0.00653 2.01368 A12 2.23286 -0.00396 0.00000 -0.01519 -0.01573 2.21713 A13 2.15234 -0.00414 0.00000 -0.04487 -0.04291 2.10943 A14 1.76594 -0.00098 0.00000 0.01753 0.01738 1.78331 A15 2.01849 0.00304 0.00000 0.00124 0.00048 2.01897 A16 0.79308 -0.01797 0.00000 -0.09690 -0.09943 0.69364 A17 1.74777 -0.00102 0.00000 -0.00306 -0.00689 1.74089 A18 2.38865 0.00292 0.00000 -0.01887 -0.01134 2.37731 A19 2.15643 -0.00889 0.00000 -0.04562 -0.04943 2.10701 A20 2.05054 0.01439 0.00000 0.08074 0.08078 2.13132 A21 2.03050 -0.00121 0.00000 0.00179 -0.00150 2.02900 A22 2.24755 -0.00211 0.00000 -0.03873 -0.04032 2.20723 A23 2.01919 0.00140 0.00000 0.02411 0.02365 2.04284 A24 2.00891 0.00100 0.00000 0.02414 0.02313 2.03204 A25 1.14526 0.00726 0.00000 0.00891 0.00165 1.14691 A26 1.62474 0.01012 0.00000 0.09479 0.10139 1.72614 A27 2.31104 -0.00471 0.00000 -0.03930 -0.04052 2.27051 A28 2.11712 0.00077 0.00000 -0.03225 -0.03579 2.08133 A29 2.02040 -0.00346 0.00000 0.00798 0.01150 2.03190 A30 2.06055 -0.00323 0.00000 -0.01765 -0.02074 2.03981 D1 0.86432 -0.00339 0.00000 0.03398 0.03685 0.90117 D2 -1.96309 -0.00696 0.00000 -0.02385 -0.02040 -1.98350 D3 3.07525 -0.00403 0.00000 0.00416 0.00484 3.08010 D4 0.24784 -0.00760 0.00000 -0.05367 -0.05241 0.19544 D5 -0.18599 0.00024 0.00000 -0.00447 -0.00395 -0.18995 D6 -3.01341 -0.00334 0.00000 -0.06230 -0.06120 -3.07461 D7 2.96375 0.00417 0.00000 -0.02237 -0.02203 2.94172 D8 0.81445 0.01011 0.00000 0.06385 0.06497 0.87942 D9 -1.51425 0.00660 0.00000 0.00577 0.00475 -1.50950 D10 1.18406 0.00054 0.00000 -0.11771 -0.11808 1.06597 D11 -0.96525 0.00647 0.00000 -0.03149 -0.03109 -0.99633 D12 2.98924 0.00296 0.00000 -0.08957 -0.09131 2.89794 D13 -0.97954 -0.00245 0.00000 -0.09898 -0.09949 -1.07903 D14 -3.12885 0.00349 0.00000 -0.01276 -0.01249 -3.14134 D15 0.82564 -0.00002 0.00000 -0.07084 -0.07271 0.75293 D16 -0.96150 -0.00955 0.00000 -0.10459 -0.09936 -1.06086 D17 -2.97152 -0.00904 0.00000 -0.06024 -0.05887 -3.03039 D18 0.41949 0.00584 0.00000 -0.01956 -0.01953 0.39995 D19 1.87424 -0.00622 0.00000 -0.05248 -0.04742 1.82682 D20 -0.13578 -0.00571 0.00000 -0.00813 -0.00693 -0.14271 D21 -3.02796 0.00917 0.00000 0.03255 0.03240 -2.99555 D22 2.84594 -0.00018 0.00000 -0.15572 -0.15452 2.69142 D23 -1.20795 -0.00279 0.00000 -0.16895 -0.16424 -1.37219 D24 1.37884 -0.00218 0.00000 -0.21042 -0.20522 1.17362 D25 -1.67454 0.00740 0.00000 -0.09760 -0.10079 -1.77534 D26 0.55475 0.00479 0.00000 -0.11083 -0.11052 0.44423 D27 3.14154 0.00539 0.00000 -0.15230 -0.15150 2.99004 D28 0.61442 0.00734 0.00000 -0.11501 -0.11747 0.49695 D29 2.84372 0.00474 0.00000 -0.12824 -0.12719 2.71652 D30 -0.85268 0.00534 0.00000 -0.16971 -0.16817 -1.02085 D31 0.83029 -0.00055 0.00000 0.08576 0.07837 0.90866 D32 -2.17191 -0.00335 0.00000 -0.00444 -0.00913 -2.18104 D33 -0.37583 0.00914 0.00000 0.13678 0.13258 -0.24324 D34 2.90515 0.00634 0.00000 0.04657 0.04509 2.95024 D35 3.09826 -0.00601 0.00000 0.00476 -0.00230 3.09596 D36 0.09605 -0.00881 0.00000 -0.08545 -0.08980 0.00626 D37 -1.23443 -0.01109 0.00000 -0.24979 -0.25193 -1.48636 D38 0.12857 0.00694 0.00000 -0.10003 -0.10234 0.02623 D39 2.83007 -0.00837 0.00000 -0.20615 -0.20415 2.62592 D40 1.76846 -0.00827 0.00000 -0.16000 -0.16483 1.60363 D41 3.13146 0.00975 0.00000 -0.01023 -0.01525 3.11621 D42 -0.45022 -0.00555 0.00000 -0.11635 -0.11706 -0.56728 Item Value Threshold Converged? Maximum Force 0.041714 0.000450 NO RMS Force 0.009488 0.000300 NO Maximum Displacement 0.469938 0.001800 NO RMS Displacement 0.115067 0.001200 NO Predicted change in Energy=-1.129764D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391620 -1.038671 -0.372106 2 6 0 -1.499720 0.261690 -0.605617 3 6 0 -0.617910 1.005428 -1.451065 4 6 0 0.916250 -0.844827 1.773669 5 6 0 1.292751 -0.405276 0.539421 6 6 0 1.093786 0.914995 0.004823 7 1 0 -2.033791 -1.564943 0.310616 8 1 0 -2.136160 0.835158 0.044214 9 1 0 1.744631 -1.127164 -0.121097 10 1 0 0.627766 1.659945 0.613113 11 1 0 1.820647 1.256169 -0.709702 12 1 0 -0.723903 -1.632814 -0.954205 13 1 0 -0.772072 2.070333 -1.455124 14 1 0 -0.009323 0.622843 -2.241104 15 1 0 0.624936 -0.150820 2.536742 16 1 0 1.063732 -1.862045 2.087422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325576 0.000000 3 C 2.437441 1.430215 0.000000 4 C 3.157244 3.566832 4.021939 0.000000 5 C 2.904810 3.090930 3.098830 1.363204 0.000000 6 C 3.183729 2.743304 2.248931 2.501461 1.438228 7 H 1.074922 2.112181 3.422725 3.370731 3.530306 8 H 2.058858 1.075269 2.137740 3.889803 3.679856 9 H 3.147524 3.562231 3.449401 2.087119 1.077776 10 H 3.511568 2.822519 2.498186 2.775608 2.170893 11 H 3.962187 3.467659 2.561065 3.376278 2.144618 12 H 1.066626 2.076669 2.686713 3.279072 2.793682 13 H 3.350026 2.126575 1.076013 4.666229 3.790824 14 H 2.857364 2.241993 1.068135 4.373688 3.237862 15 H 3.649133 3.815592 4.334072 1.071816 2.121324 16 H 3.571551 4.281821 4.855019 1.074674 2.137974 6 7 8 9 10 6 C 0.000000 7 H 4.003167 0.000000 8 H 3.231173 2.417009 0.000000 9 H 2.147061 3.828120 4.351847 0.000000 10 H 1.068710 4.192290 2.939934 3.091024 0.000000 11 H 1.074836 4.884304 4.049934 2.456118 1.826428 12 H 3.273387 1.822138 3.013668 2.653942 3.889185 13 H 2.635845 4.233794 2.373691 4.282221 2.530923 14 H 2.519205 3.923794 3.129089 3.260876 3.102905 15 H 2.786825 3.744891 3.848181 3.044843 2.641823 16 H 3.471322 3.583288 4.657135 2.425124 3.842925 11 12 13 14 15 11 H 0.000000 12 H 3.857556 0.000000 13 H 2.817927 3.737183 0.000000 14 H 2.468822 2.693460 1.815152 0.000000 15 H 3.734801 4.025218 4.777044 4.881460 0.000000 16 H 4.256770 3.535488 5.602090 5.105121 1.822833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877074 -1.482743 -0.302314 2 6 0 -1.483126 -0.518255 0.375635 3 6 0 -1.668658 0.814467 -0.109076 4 6 0 2.082751 -0.572692 0.313667 5 6 0 1.379313 0.343448 -0.410341 6 6 0 0.502679 1.356192 0.113453 7 1 0 -0.701175 -2.461662 0.105402 8 1 0 -1.642735 -0.671062 1.427956 9 1 0 1.449101 0.277877 -1.483855 10 1 0 0.381401 1.445612 1.171487 11 1 0 0.416274 2.258942 -0.463479 12 1 0 -0.644559 -1.346201 -1.334295 13 1 0 -2.083330 1.509486 0.600008 14 1 0 -1.677610 1.132759 -1.128646 15 1 0 2.199299 -0.460637 1.373218 16 1 0 2.688021 -1.327622 -0.153939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8766319 2.6582417 1.9537267 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8871756732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999373 0.019353 -0.016932 0.024338 Ang= 4.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723505. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.587500034 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017327649 -0.007774080 -0.006577143 2 6 -0.005641796 -0.013199061 0.007726556 3 6 0.061303926 0.008478962 0.056654004 4 6 0.016964372 0.018036694 -0.033543007 5 6 -0.010186631 -0.018468977 0.028298348 6 6 -0.036420611 0.013087947 -0.042154098 7 1 0.002502184 0.002636000 0.000556158 8 1 -0.004219955 0.002498988 -0.005281781 9 1 -0.001678668 0.001070058 -0.000852686 10 1 0.009702077 0.003390768 0.009000411 11 1 0.002972907 0.004506394 0.005435817 12 1 0.002844291 -0.005335827 -0.000945179 13 1 0.001218836 -0.000928774 -0.006747328 14 1 -0.012410114 -0.009194731 -0.007462171 15 1 -0.010048161 -0.000038753 -0.001317473 16 1 0.000424991 0.001234392 -0.002790430 ------------------------------------------------------------------- Cartesian Forces: Max 0.061303926 RMS 0.017544771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044252704 RMS 0.009943947 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02799 0.00205 0.00954 0.01310 0.01830 Eigenvalues --- 0.01925 0.02321 0.02485 0.02921 0.03003 Eigenvalues --- 0.03426 0.03483 0.03668 0.03795 0.05404 Eigenvalues --- 0.07727 0.08875 0.09626 0.10843 0.10986 Eigenvalues --- 0.11197 0.11790 0.13255 0.14345 0.15345 Eigenvalues --- 0.16031 0.18234 0.22020 0.36029 0.36030 Eigenvalues --- 0.36031 0.36051 0.36056 0.36058 0.36059 Eigenvalues --- 0.36069 0.36369 0.36370 0.37833 0.40067 Eigenvalues --- 0.44041 0.461331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D37 A1 D22 D40 1 0.50179 0.23008 0.21308 0.21300 0.19924 D24 D4 D39 D36 D33 1 0.19850 0.19225 0.18549 0.17794 -0.17641 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03165 0.00085 -0.06979 -0.02799 2 R2 -0.60486 -0.00089 -0.02874 0.00205 3 R3 0.00219 0.00666 0.00480 0.00954 4 R4 0.00256 -0.01726 -0.00153 0.01310 5 R5 -0.03227 -0.04554 -0.00220 0.01830 6 R6 0.00013 -0.00181 -0.00015 0.01925 7 R7 0.65667 0.50179 -0.00836 0.02321 8 R8 -0.00156 0.00313 0.00625 0.02485 9 R9 -0.00061 -0.00420 -0.00173 0.02921 10 R10 -0.03753 0.03106 0.00584 0.03003 11 R11 -0.00090 -0.00602 -0.00619 0.03426 12 R12 -0.00145 0.00564 -0.01158 0.03483 13 R13 0.01837 -0.06326 0.00564 0.03668 14 R14 -0.00007 0.00250 -0.00070 0.03795 15 R15 0.00239 -0.00879 -0.00198 0.05404 16 R16 0.00220 -0.00043 0.00747 0.07727 17 A1 0.09463 0.21308 -0.00222 0.08875 18 A2 -0.00039 -0.09066 -0.00266 0.09626 19 A3 0.00842 0.06610 0.00374 0.10843 20 A4 -0.05404 -0.06110 0.01007 0.10986 21 A5 0.02641 -0.03946 0.00870 0.11197 22 A6 -0.01755 0.01281 -0.00115 0.11790 23 A7 -0.03386 0.01591 -0.00084 0.13255 24 A8 0.00948 -0.02650 -0.00172 0.14345 25 A9 0.02651 -0.00211 0.01167 0.15345 26 A10 -0.09009 -0.15717 0.00134 0.16031 27 A11 -0.01856 -0.04326 0.02588 0.18234 28 A12 0.01571 0.06969 0.02129 0.22020 29 A13 0.05594 0.05538 -0.00065 0.36029 30 A14 -0.02027 -0.01338 0.00021 0.36030 31 A15 0.01771 0.01027 0.00075 0.36031 32 A16 -0.07330 0.17442 -0.00261 0.36051 33 A17 -0.01425 0.02933 -0.00063 0.36056 34 A18 0.03383 0.01155 0.00002 0.36058 35 A19 -0.00044 0.02040 0.00021 0.36059 36 A20 0.00503 -0.08569 0.00167 0.36069 37 A21 0.00510 0.01247 0.00022 0.36369 38 A22 0.00464 -0.01135 -0.00014 0.36370 39 A23 0.00807 -0.00759 0.02585 0.37833 40 A24 -0.01280 0.01766 -0.00761 0.40067 41 A25 0.07956 -0.01798 0.00304 0.44041 42 A26 0.03683 -0.11018 -0.01868 0.46133 43 A27 -0.04648 0.03584 0.000001000.00000 44 A28 -0.00949 0.06767 0.000001000.00000 45 A29 -0.00057 -0.04431 0.000001000.00000 46 A30 -0.02203 0.04175 0.000001000.00000 47 D1 0.12752 0.10269 0.000001000.00000 48 D2 0.11330 0.16279 0.000001000.00000 49 D3 0.09624 0.13215 0.000001000.00000 50 D4 0.08201 0.19225 0.000001000.00000 51 D5 0.00416 0.02134 0.000001000.00000 52 D6 -0.01007 0.08144 0.000001000.00000 53 D7 0.03057 0.10874 0.000001000.00000 54 D8 0.06186 -0.01394 0.000001000.00000 55 D9 0.10080 0.02767 0.000001000.00000 56 D10 -0.06382 0.04416 0.000001000.00000 57 D11 -0.03254 -0.07852 0.000001000.00000 58 D12 0.00641 -0.03691 0.000001000.00000 59 D13 -0.03840 0.09995 0.000001000.00000 60 D14 -0.00712 -0.02273 0.000001000.00000 61 D15 0.03183 0.01887 0.000001000.00000 62 D16 0.04072 0.14374 0.000001000.00000 63 D17 -0.00648 0.10670 0.000001000.00000 64 D18 -0.07142 -0.04773 0.000001000.00000 65 D19 0.05265 0.08104 0.000001000.00000 66 D20 0.00544 0.04399 0.000001000.00000 67 D21 -0.05949 -0.11044 0.000001000.00000 68 D22 -0.00637 0.21300 0.000001000.00000 69 D23 0.06359 0.08601 0.000001000.00000 70 D24 0.10785 0.19850 0.000001000.00000 71 D25 -0.09552 0.06140 0.000001000.00000 72 D26 -0.02557 -0.06560 0.000001000.00000 73 D27 0.01870 0.04689 0.000001000.00000 74 D28 -0.04613 0.10653 0.000001000.00000 75 D29 0.02382 -0.02047 0.000001000.00000 76 D30 0.06809 0.09202 0.000001000.00000 77 D31 -0.05406 0.05578 0.000001000.00000 78 D32 -0.05154 0.08613 0.000001000.00000 79 D33 0.06016 -0.17641 0.000001000.00000 80 D34 0.06267 -0.14607 0.000001000.00000 81 D35 -0.00016 0.14760 0.000001000.00000 82 D36 0.00235 0.17794 0.000001000.00000 83 D37 -0.09440 0.23008 0.000001000.00000 84 D38 0.00276 0.04961 0.000001000.00000 85 D39 -0.06506 0.18549 0.000001000.00000 86 D40 -0.09636 0.19924 0.000001000.00000 87 D41 0.00080 0.01877 0.000001000.00000 88 D42 -0.06702 0.15465 0.000001000.00000 RFO step: Lambda0=5.717803523D-02 Lambda=-3.69702607D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11592416 RMS(Int)= 0.03273961 Iteration 2 RMS(Cart)= 0.03520209 RMS(Int)= 0.00469543 Iteration 3 RMS(Cart)= 0.00120078 RMS(Int)= 0.00457349 Iteration 4 RMS(Cart)= 0.00000700 RMS(Int)= 0.00457348 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00457348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50498 0.00212 0.00000 0.00190 0.00014 2.50512 R2 6.01638 -0.00307 0.00000 -0.07438 -0.07057 5.94581 R3 2.03131 -0.00243 0.00000 -0.00091 -0.00091 2.03040 R4 2.01563 0.00527 0.00000 -0.00281 -0.00281 2.01283 R5 2.70271 0.02204 0.00000 -0.00011 0.00257 2.70528 R6 2.03196 0.00064 0.00000 0.00031 0.00031 2.03227 R7 7.60036 -0.04425 0.00000 0.04474 0.04051 7.64087 R8 2.03337 -0.00107 0.00000 -0.00104 -0.00104 2.03233 R9 2.01848 0.00174 0.00000 0.00139 0.00139 2.01987 R10 2.57608 -0.01065 0.00000 0.00462 0.00842 2.58450 R11 2.02544 0.00177 0.00000 -0.00231 -0.00231 2.02313 R12 2.03084 -0.00192 0.00000 0.00046 0.00046 2.03130 R13 2.71786 0.02622 0.00000 -0.01178 -0.01289 2.70497 R14 2.03670 -0.00090 0.00000 0.00072 0.00072 2.03743 R15 2.01957 0.00326 0.00000 0.00058 0.00058 2.02015 R16 2.03115 -0.00017 0.00000 -0.00276 -0.00276 2.02839 A1 1.02693 -0.02864 0.00000 0.05566 0.05856 1.08548 A2 2.14533 0.01410 0.00000 -0.00893 -0.01215 2.13318 A3 2.09595 -0.00731 0.00000 0.01215 0.01201 2.10797 A4 2.33452 0.01348 0.00000 0.00829 0.00298 2.33749 A5 1.48843 0.00495 0.00000 0.01398 0.01705 1.50549 A6 2.03520 -0.00558 0.00000 -0.01322 -0.01369 2.02150 A7 2.16999 0.00105 0.00000 0.00166 0.00811 2.17811 A8 2.05442 0.00448 0.00000 -0.00529 -0.01147 2.04294 A9 2.03180 -0.00569 0.00000 -0.01312 -0.01564 2.01615 A10 1.07241 0.01791 0.00000 -0.08181 -0.07506 0.99736 A11 2.01368 -0.00337 0.00000 -0.04702 -0.04319 1.97049 A12 2.21713 -0.00395 0.00000 0.02125 0.01856 2.23569 A13 2.10943 -0.00383 0.00000 0.08465 0.08333 2.19276 A14 1.78331 -0.00147 0.00000 -0.02296 -0.02674 1.75658 A15 2.01897 0.00317 0.00000 0.02930 0.02783 2.04681 A16 0.69364 -0.02284 0.00000 0.10404 0.10871 0.80235 A17 1.74089 -0.00064 0.00000 0.03231 0.03124 1.77213 A18 2.37731 0.00715 0.00000 0.04562 0.04835 2.42565 A19 2.10701 -0.00730 0.00000 -0.01905 -0.03775 2.06925 A20 2.13132 0.01335 0.00000 -0.05028 -0.06031 2.07101 A21 2.02900 -0.00316 0.00000 0.01526 -0.00303 2.02597 A22 2.20723 0.01031 0.00000 0.02476 0.02390 2.23112 A23 2.04284 -0.00350 0.00000 -0.01726 -0.01705 2.02579 A24 2.03204 -0.00690 0.00000 -0.01025 -0.01136 2.02068 A25 1.14691 0.00776 0.00000 0.03046 0.02972 1.17663 A26 1.72614 0.00899 0.00000 -0.07901 -0.07425 1.65189 A27 2.27051 -0.00474 0.00000 0.04931 0.04672 2.31723 A28 2.08133 0.00004 0.00000 0.05698 0.05688 2.13821 A29 2.03190 -0.00417 0.00000 -0.06043 -0.05892 1.97298 A30 2.03981 -0.00252 0.00000 0.01727 0.01680 2.05661 D1 0.90117 -0.01318 0.00000 0.06278 0.06996 0.97113 D2 -1.98350 -0.01164 0.00000 0.14309 0.14958 -1.83392 D3 3.08010 -0.01123 0.00000 0.09597 0.09874 -3.10435 D4 0.19544 -0.00969 0.00000 0.17628 0.17836 0.37379 D5 -0.18995 -0.00016 0.00000 -0.00034 0.00178 -0.18817 D6 -3.07461 0.00138 0.00000 0.07997 0.08139 -2.99322 D7 2.94172 -0.00339 0.00000 0.15450 0.15223 3.09395 D8 0.87942 0.00090 0.00000 0.06001 0.06113 0.94055 D9 -1.50950 -0.00196 0.00000 0.08509 0.08504 -1.42446 D10 1.06597 0.00431 0.00000 0.12470 0.12195 1.18793 D11 -0.99633 0.00861 0.00000 0.03020 0.03085 -0.96548 D12 2.89794 0.00574 0.00000 0.05529 0.05476 2.95269 D13 -1.07903 0.00017 0.00000 0.12475 0.12201 -0.95702 D14 -3.14134 0.00446 0.00000 0.03025 0.03091 -3.11042 D15 0.75293 0.00159 0.00000 0.05534 0.05482 0.80775 D16 -1.06086 -0.00695 0.00000 0.12777 0.13588 -0.92498 D17 -3.03039 -0.00888 0.00000 0.03338 0.03384 -2.99655 D18 0.39995 0.00816 0.00000 0.01515 0.01695 0.41690 D19 1.82682 -0.00713 0.00000 0.04941 0.05784 1.88466 D20 -0.14271 -0.00906 0.00000 -0.04497 -0.04420 -0.18691 D21 -2.99555 0.00798 0.00000 -0.06321 -0.06109 -3.05664 D22 2.69142 -0.00478 0.00000 0.34789 0.35061 3.04203 D23 -1.37219 -0.00049 0.00000 0.19826 0.20400 -1.16819 D24 1.17362 0.00395 0.00000 0.38642 0.39261 1.56623 D25 -1.77534 0.00122 0.00000 0.21574 0.21217 -1.56316 D26 0.44423 0.00551 0.00000 0.06611 0.06557 0.50980 D27 2.99004 0.00995 0.00000 0.25428 0.25418 -3.03897 D28 0.49695 0.00124 0.00000 0.30144 0.29795 0.79490 D29 2.71652 0.00553 0.00000 0.15181 0.15134 2.86787 D30 -1.02085 0.00997 0.00000 0.33997 0.33995 -0.68091 D31 0.90866 -0.01288 0.00000 -0.01552 -0.02281 0.88585 D32 -2.18104 -0.01064 0.00000 0.05113 0.04441 -2.13664 D33 -0.24324 0.00392 0.00000 -0.23245 -0.23066 -0.47390 D34 2.95024 0.00616 0.00000 -0.16581 -0.16344 2.78680 D35 3.09596 -0.01353 0.00000 0.09906 0.09155 -3.09568 D36 0.00626 -0.01129 0.00000 0.16570 0.15877 0.16503 D37 -1.48636 -0.00999 0.00000 0.32533 0.31884 -1.16752 D38 0.02623 0.00573 0.00000 0.21727 0.21529 0.24152 D39 2.62592 -0.00774 0.00000 0.24790 0.24732 2.87324 D40 1.60363 -0.01214 0.00000 0.25886 0.25163 1.85526 D41 3.11621 0.00359 0.00000 0.15080 0.14808 -3.01889 D42 -0.56728 -0.00989 0.00000 0.18143 0.18011 -0.38717 Item Value Threshold Converged? Maximum Force 0.044253 0.000450 NO RMS Force 0.009944 0.000300 NO Maximum Displacement 0.500237 0.001800 NO RMS Displacement 0.144144 0.001200 NO Predicted change in Energy= 1.692368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367583 -0.960503 -0.237089 2 6 0 -1.506728 0.302417 -0.615272 3 6 0 -0.670845 0.966403 -1.569119 4 6 0 0.798761 -0.982478 1.654391 5 6 0 1.368725 -0.370997 0.571927 6 6 0 1.115456 0.946770 0.073659 7 1 0 -2.040267 -1.427726 0.458337 8 1 0 -2.073294 0.947368 0.032490 9 1 0 2.009345 -0.987691 -0.037764 10 1 0 0.588067 1.683853 0.640554 11 1 0 1.864526 1.286321 -0.616080 12 1 0 -0.710341 -1.616458 -0.758895 13 1 0 -0.861937 2.023048 -1.629138 14 1 0 -0.083806 0.529788 -2.348370 15 1 0 0.438557 -0.371644 2.456453 16 1 0 1.131363 -1.968471 1.923913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325650 0.000000 3 C 2.443913 1.431573 0.000000 4 C 2.875974 3.481035 4.043377 0.000000 5 C 2.913658 3.182947 3.245390 1.367661 0.000000 6 C 3.146385 2.786694 2.426927 2.514161 1.431407 7 H 1.074439 2.104921 3.423120 3.112695 3.570827 8 H 2.051992 1.075433 2.128938 3.821462 3.725127 9 H 3.382915 3.789547 3.653348 2.080607 1.078160 10 H 3.404033 2.805999 2.642394 2.860347 2.199215 11 H 3.954539 3.511897 2.727405 3.382061 2.098542 12 H 1.065141 2.082532 2.707248 2.916036 2.764918 13 H 3.330923 2.098631 1.075461 4.751070 3.943600 14 H 2.885578 2.253893 1.068869 4.368978 3.383695 15 H 3.296068 3.697835 4.384789 1.070593 2.101583 16 H 3.454079 4.308586 4.905376 1.074917 2.106213 6 7 8 9 10 6 C 0.000000 7 H 3.967971 0.000000 8 H 3.189015 2.413195 0.000000 9 H 2.133915 4.103548 4.518554 0.000000 10 H 1.069019 4.077164 2.827542 3.101177 0.000000 11 H 1.073378 4.875226 4.005241 2.350862 1.834804 12 H 3.255275 1.812727 3.009508 2.883066 3.812660 13 H 2.822759 4.201649 2.320664 4.454355 2.714602 14 H 2.734653 3.941727 3.130644 3.467409 3.273675 15 H 2.806085 3.354452 3.731593 3.011313 2.746801 16 H 3.452872 3.535471 4.727518 2.362405 3.909176 11 12 13 14 15 11 H 0.000000 12 H 3.882842 0.000000 13 H 3.000442 3.745171 0.000000 14 H 2.714621 2.743237 1.831013 0.000000 15 H 3.771299 3.634280 4.910996 4.916479 0.000000 16 H 4.193180 3.273110 5.703476 5.096110 1.820284 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724277 -1.466752 -0.263553 2 6 0 -1.491973 -0.560376 0.325066 3 6 0 -1.790818 0.731605 -0.214266 4 6 0 1.986728 -0.641242 0.226564 5 6 0 1.442469 0.479846 -0.336855 6 6 0 0.500366 1.386408 0.245822 7 1 0 -0.554280 -2.437951 0.163404 8 1 0 -1.655670 -0.670240 1.382274 9 1 0 1.671438 0.646169 -1.377210 10 1 0 0.278167 1.390591 1.291484 11 1 0 0.427938 2.316143 -0.285674 12 1 0 -0.412619 -1.343365 -1.274578 13 1 0 -2.312496 1.364897 0.481010 14 1 0 -1.770722 1.039812 -1.237538 15 1 0 2.074805 -0.687149 1.292540 16 1 0 2.718474 -1.195840 -0.332378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8747586 2.6616400 1.9349484 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2053078162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999595 -0.019825 0.012427 -0.016225 Ang= -3.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723517. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.563368047 A.U. after 16 cycles NFock= 16 Conv=0.19D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017157908 -0.027809710 -0.000863266 2 6 0.013170352 0.007975064 0.000680091 3 6 0.030363218 0.006178073 0.058818138 4 6 0.030112992 0.026716673 -0.015687583 5 6 -0.018601967 -0.005221274 0.003577768 6 6 -0.008580745 -0.005468807 -0.030748832 7 1 0.003993564 0.002633682 0.003098186 8 1 -0.009074136 0.001749442 -0.008206244 9 1 -0.001849062 0.001690268 -0.002657167 10 1 0.004348041 -0.000144817 0.005870359 11 1 -0.000656804 0.009957006 0.002345048 12 1 0.001150618 -0.004885407 -0.003217811 13 1 0.006510531 0.000193472 -0.008145301 14 1 -0.007578725 -0.008382768 -0.000753431 15 1 -0.018051431 -0.002835034 -0.002013665 16 1 -0.008098538 -0.002345862 -0.002096289 ------------------------------------------------------------------- Cartesian Forces: Max 0.058818138 RMS 0.014484582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043840396 RMS 0.008737658 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01070 -0.00266 0.00995 0.01398 0.01823 Eigenvalues --- 0.01959 0.02249 0.02535 0.02738 0.03088 Eigenvalues --- 0.03224 0.03459 0.03487 0.03709 0.05635 Eigenvalues --- 0.07520 0.08991 0.10113 0.10551 0.11152 Eigenvalues --- 0.11519 0.12348 0.13149 0.13693 0.15145 Eigenvalues --- 0.15977 0.18349 0.21935 0.36029 0.36031 Eigenvalues --- 0.36036 0.36051 0.36057 0.36059 0.36059 Eigenvalues --- 0.36077 0.36369 0.36370 0.38029 0.40558 Eigenvalues --- 0.44221 0.467251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 A1 D4 D21 D2 1 0.68665 0.22567 0.18256 -0.15104 0.14634 D11 D3 A16 A10 D16 1 -0.14064 0.13982 0.13654 -0.13213 0.12991 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03676 0.01985 -0.06989 -0.01070 2 R2 -0.61197 0.02897 0.00354 -0.00266 3 R3 0.00227 0.00579 0.00216 0.00995 4 R4 0.00278 -0.01352 0.00666 0.01398 5 R5 -0.03428 -0.03184 0.00308 0.01823 6 R6 0.00013 -0.00139 -0.00270 0.01959 7 R7 0.66061 0.68665 -0.00348 0.02249 8 R8 -0.00149 0.00350 0.00280 0.02535 9 R9 -0.00060 -0.00554 -0.00436 0.02738 10 R10 -0.03551 0.03964 -0.00852 0.03088 11 R11 -0.00074 -0.00305 0.00669 0.03224 12 R12 -0.00145 0.00481 -0.00135 0.03459 13 R13 0.02424 -0.04586 -0.00190 0.03487 14 R14 -0.00011 0.00166 0.00449 0.03709 15 R15 0.00245 -0.00908 -0.00142 0.05635 16 R16 0.00237 0.00171 0.00809 0.07520 17 A1 0.09424 0.22567 -0.00441 0.08991 18 A2 -0.00291 -0.07746 0.00035 0.10113 19 A3 0.00433 0.06558 -0.00115 0.10551 20 A4 -0.04971 -0.05626 -0.00005 0.11152 21 A5 0.02392 -0.06968 0.00417 0.11519 22 A6 -0.01795 -0.00291 -0.00439 0.12348 23 A7 -0.02208 0.03549 -0.00613 0.13149 24 A8 0.00777 -0.02698 -0.00058 0.13693 25 A9 0.01819 -0.01925 -0.00200 0.15145 26 A10 -0.08262 -0.13213 0.00455 0.15977 27 A11 -0.00954 -0.03761 0.01432 0.18349 28 A12 0.00925 0.07979 0.01768 0.21935 29 A13 0.04213 0.02001 -0.00024 0.36029 30 A14 -0.01236 -0.02851 0.00018 0.36031 31 A15 0.01374 0.00615 -0.00299 0.36036 32 A16 -0.07517 0.13654 0.00009 0.36051 33 A17 -0.02113 0.02322 0.00050 0.36057 34 A18 0.02418 0.01741 0.00074 0.36059 35 A19 0.01573 -0.00690 0.00030 0.36059 36 A20 0.00867 -0.07492 0.00153 0.36077 37 A21 0.00918 -0.02034 0.00045 0.36369 38 A22 -0.01504 -0.00082 0.00011 0.36370 39 A23 0.01665 -0.00312 0.01857 0.38029 40 A24 -0.00122 0.00455 0.02218 0.40558 41 A25 0.08356 -0.00922 0.00388 0.44221 42 A26 0.02917 -0.10105 0.00195 0.46725 43 A27 -0.04296 -0.00089 0.000001000.00000 44 A28 -0.00989 0.07968 0.000001000.00000 45 A29 -0.00207 -0.03856 0.000001000.00000 46 A30 -0.02110 0.04044 0.000001000.00000 47 D1 0.11404 0.10359 0.000001000.00000 48 D2 0.09638 0.14634 0.000001000.00000 49 D3 0.09220 0.13982 0.000001000.00000 50 D4 0.07454 0.18256 0.000001000.00000 51 D5 0.00046 0.05961 0.000001000.00000 52 D6 -0.01720 0.10236 0.000001000.00000 53 D7 0.01382 0.08569 0.000001000.00000 54 D8 0.05240 -0.04830 0.000001000.00000 55 D9 0.09330 0.02462 0.000001000.00000 56 D10 -0.07198 -0.00665 0.000001000.00000 57 D11 -0.03339 -0.14064 0.000001000.00000 58 D12 0.00751 -0.06772 0.000001000.00000 59 D13 -0.04454 0.10535 0.000001000.00000 60 D14 -0.00595 -0.02863 0.000001000.00000 61 D15 0.03495 0.04429 0.000001000.00000 62 D16 0.03091 0.12991 0.000001000.00000 63 D17 -0.01377 0.10389 0.000001000.00000 64 D18 -0.07472 -0.10734 0.000001000.00000 65 D19 0.04669 0.08621 0.000001000.00000 66 D20 0.00201 0.06019 0.000001000.00000 67 D21 -0.05894 -0.15104 0.000001000.00000 68 D22 -0.00907 0.12089 0.000001000.00000 69 D23 0.05664 0.04740 0.000001000.00000 70 D24 0.09460 0.10940 0.000001000.00000 71 D25 -0.09996 -0.02768 0.000001000.00000 72 D26 -0.03426 -0.10117 0.000001000.00000 73 D27 0.00370 -0.03917 0.000001000.00000 74 D28 -0.05166 -0.03260 0.000001000.00000 75 D29 0.01404 -0.10609 0.000001000.00000 76 D30 0.05200 -0.04408 0.000001000.00000 77 D31 -0.03431 0.05221 0.000001000.00000 78 D32 -0.03861 0.04549 0.000001000.00000 79 D33 0.07400 -0.09653 0.000001000.00000 80 D34 0.06971 -0.10326 0.000001000.00000 81 D35 0.00243 0.11900 0.000001000.00000 82 D36 -0.00187 0.11227 0.000001000.00000 83 D37 -0.10592 0.09676 0.000001000.00000 84 D38 -0.00327 -0.08274 0.000001000.00000 85 D39 -0.07668 0.09226 0.000001000.00000 86 D40 -0.10059 0.10303 0.000001000.00000 87 D41 0.00206 -0.07648 0.000001000.00000 88 D42 -0.07135 0.09852 0.000001000.00000 RFO step: Lambda0=6.474435476D-02 Lambda=-1.37072819D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.08081309 RMS(Int)= 0.00436916 Iteration 2 RMS(Cart)= 0.00684820 RMS(Int)= 0.00139017 Iteration 3 RMS(Cart)= 0.00001198 RMS(Int)= 0.00139015 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00139015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50512 0.02247 0.00000 0.04609 0.04612 2.55124 R2 5.94581 -0.00343 0.00000 0.00387 0.00421 5.95002 R3 2.03040 -0.00164 0.00000 0.00038 0.00038 2.03078 R4 2.01283 0.00529 0.00000 0.00049 0.00049 2.01332 R5 2.70528 0.00678 0.00000 -0.01090 -0.01048 2.69481 R6 2.03227 0.00089 0.00000 0.00080 0.00080 2.03307 R7 7.64087 -0.04384 0.00000 0.22650 0.22592 7.86680 R8 2.03233 -0.00051 0.00000 0.00074 0.00074 2.03307 R9 2.01987 -0.00019 0.00000 -0.00295 -0.00295 2.01692 R10 2.58450 0.00371 0.00000 0.02865 0.02910 2.61360 R11 2.02313 0.00295 0.00000 0.00250 0.00250 2.02563 R12 2.03130 -0.00088 0.00000 0.00151 0.00151 2.03281 R13 2.70497 0.00741 0.00000 -0.02269 -0.02266 2.68230 R14 2.03743 -0.00056 0.00000 0.00028 0.00028 2.03771 R15 2.02015 0.00087 0.00000 -0.00349 -0.00349 2.01666 R16 2.02839 0.00118 0.00000 0.00207 0.00207 2.03046 A1 1.08548 -0.02652 0.00000 0.06116 0.06239 1.14787 A2 2.13318 0.01285 0.00000 -0.00968 -0.01034 2.12284 A3 2.10797 -0.00608 0.00000 0.03325 0.03380 2.14176 A4 2.33749 0.01228 0.00000 -0.00067 -0.00098 2.33651 A5 1.50549 0.00397 0.00000 -0.03410 -0.03587 1.46961 A6 2.02150 -0.00467 0.00000 -0.02347 -0.02350 1.99800 A7 2.17811 0.00244 0.00000 0.03084 0.03223 2.21034 A8 2.04294 0.00519 0.00000 -0.00121 -0.00167 2.04127 A9 2.01615 -0.00711 0.00000 -0.03300 -0.03385 1.98230 A10 0.99736 0.01217 0.00000 -0.05079 -0.04873 0.94863 A11 1.97049 0.00196 0.00000 -0.00174 -0.00283 1.96766 A12 2.23569 -0.00635 0.00000 0.03081 0.02508 2.26077 A13 2.19276 -0.00052 0.00000 0.02812 0.02643 2.21919 A14 1.75658 -0.00449 0.00000 -0.06466 -0.06062 1.69595 A15 2.04681 0.00199 0.00000 0.00391 0.00158 2.04839 A16 0.80235 -0.01940 0.00000 0.05151 0.05214 0.85450 A17 1.77213 -0.00160 0.00000 -0.00565 -0.00725 1.76488 A18 2.42565 0.00301 0.00000 0.01798 0.01945 2.44510 A19 2.06925 0.00044 0.00000 0.01723 0.01643 2.08569 A20 2.07101 0.01217 0.00000 -0.02027 -0.02061 2.05040 A21 2.02597 -0.00211 0.00000 -0.01696 -0.01693 2.00903 A22 2.23112 0.00769 0.00000 0.02118 0.02102 2.25215 A23 2.02579 -0.00049 0.00000 -0.00146 -0.00120 2.02458 A24 2.02068 -0.00723 0.00000 -0.01908 -0.01920 2.00148 A25 1.17663 0.00062 0.00000 0.00684 0.00771 1.18434 A26 1.65189 0.00444 0.00000 -0.08915 -0.08698 1.56491 A27 2.31723 -0.00071 0.00000 0.00326 0.00129 2.31853 A28 2.13821 -0.00340 0.00000 0.04973 0.04696 2.18517 A29 1.97298 0.00341 0.00000 0.00750 0.00593 1.97891 A30 2.05661 -0.00295 0.00000 0.00760 0.00268 2.05929 D1 0.97113 -0.01316 0.00000 0.04616 0.04544 1.01657 D2 -1.83392 -0.01368 0.00000 0.06484 0.06416 -1.76976 D3 -3.10435 -0.01133 0.00000 0.07128 0.07141 -3.03294 D4 0.37379 -0.01186 0.00000 0.08996 0.09013 0.46392 D5 -0.18817 -0.00059 0.00000 0.06898 0.06823 -0.11994 D6 -2.99322 -0.00111 0.00000 0.08766 0.08694 -2.90627 D7 3.09395 -0.00570 0.00000 0.07258 0.07325 -3.11598 D8 0.94055 0.00012 0.00000 -0.02041 -0.01895 0.92159 D9 -1.42446 -0.00028 0.00000 0.08806 0.08779 -1.33667 D10 1.18793 0.00115 0.00000 0.03489 0.03478 1.22271 D11 -0.96548 0.00697 0.00000 -0.05810 -0.05742 -1.02290 D12 2.95269 0.00658 0.00000 0.05037 0.04932 3.00202 D13 -0.95702 -0.00297 0.00000 0.10795 0.10817 -0.84885 D14 -3.11042 0.00285 0.00000 0.01496 0.01596 -3.09446 D15 0.80775 0.00245 0.00000 0.12343 0.12271 0.93046 D16 -0.92498 -0.00757 0.00000 0.07411 0.07444 -0.85054 D17 -2.99655 -0.00751 0.00000 0.04606 0.04558 -2.95097 D18 0.41690 0.00257 0.00000 -0.09918 -0.10023 0.31667 D19 1.88466 -0.00497 0.00000 0.06092 0.06130 1.94596 D20 -0.18691 -0.00492 0.00000 0.03288 0.03244 -0.15447 D21 -3.05664 0.00517 0.00000 -0.11237 -0.11338 3.11317 D22 3.04203 -0.00879 0.00000 0.13041 0.13272 -3.10843 D23 -1.16819 -0.00079 0.00000 0.14517 0.14755 -1.02064 D24 1.56623 -0.00408 0.00000 0.12348 0.12515 1.69138 D25 -1.56316 0.00209 0.00000 0.07887 0.07893 -1.48424 D26 0.50980 0.01009 0.00000 0.09362 0.09376 0.60356 D27 -3.03897 0.00681 0.00000 0.07193 0.07136 -2.96761 D28 0.79490 -0.00069 0.00000 0.03487 0.03472 0.82962 D29 2.86787 0.00730 0.00000 0.04963 0.04955 2.91742 D30 -0.68091 0.00402 0.00000 0.02793 0.02715 -0.65375 D31 0.88585 -0.00849 0.00000 0.00506 0.00347 0.88932 D32 -2.13664 -0.00764 0.00000 -0.00022 -0.00185 -2.13848 D33 -0.47390 0.00936 0.00000 -0.00627 -0.00750 -0.48140 D34 2.78680 0.01021 0.00000 -0.01156 -0.01281 2.77399 D35 -3.09568 -0.01155 0.00000 0.03974 0.03909 -3.05658 D36 0.16503 -0.01070 0.00000 0.03445 0.03377 0.19880 D37 -1.16752 -0.00667 0.00000 0.10781 0.10633 -1.06119 D38 0.24152 0.00132 0.00000 -0.02907 -0.03120 0.21032 D39 2.87324 -0.00536 0.00000 0.10421 0.10430 2.97753 D40 1.85526 -0.00714 0.00000 0.11410 0.11259 1.96785 D41 -3.01889 0.00085 0.00000 -0.02278 -0.02494 -3.04382 D42 -0.38717 -0.00583 0.00000 0.11050 0.11056 -0.27661 Item Value Threshold Converged? Maximum Force 0.043840 0.000450 NO RMS Force 0.008738 0.000300 NO Maximum Displacement 0.285069 0.001800 NO RMS Displacement 0.083230 0.001200 NO Predicted change in Energy= 2.223534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351804 -0.919845 -0.175279 2 6 0 -1.528241 0.333047 -0.646221 3 6 0 -0.761291 0.976405 -1.661818 4 6 0 0.785663 -1.060611 1.622613 5 6 0 1.415768 -0.373980 0.600676 6 6 0 1.171238 0.940034 0.122860 7 1 0 -2.038552 -1.361120 0.523653 8 1 0 -2.072689 1.017429 -0.019597 9 1 0 2.127189 -0.939073 0.019904 10 1 0 0.567065 1.670398 0.613160 11 1 0 1.911596 1.284509 -0.575497 12 1 0 -0.660816 -1.605653 -0.608043 13 1 0 -0.968096 2.029678 -1.734670 14 1 0 -0.116441 0.550987 -2.398253 15 1 0 0.343759 -0.513918 2.431844 16 1 0 1.175653 -2.028288 1.884666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350057 0.000000 3 C 2.480780 1.426029 0.000000 4 C 2.796604 3.527611 4.162930 0.000000 5 C 2.925667 3.274420 3.417895 1.383058 0.000000 6 C 3.148614 2.871777 2.630792 2.529922 1.419414 7 H 1.074641 2.121137 3.445534 3.045359 3.593425 8 H 2.072906 1.075854 2.101984 3.896829 3.806585 9 H 3.484517 3.927363 3.852345 2.093595 1.078307 10 H 3.318592 2.786550 2.724277 2.919793 2.213579 11 H 3.958424 3.569700 2.901611 3.405730 2.092800 12 H 1.065403 2.124251 2.790621 2.713890 2.700041 13 H 3.358365 2.092138 1.075853 4.888446 4.112690 14 H 2.937870 2.260596 1.067309 4.424749 3.492392 15 H 3.136367 3.700840 4.494471 1.071918 2.126491 16 H 3.443843 4.392304 5.035621 1.075715 2.107848 6 7 8 9 10 6 C 0.000000 7 H 3.969722 0.000000 8 H 3.247976 2.440037 0.000000 9 H 2.110802 4.217261 4.633405 0.000000 10 H 1.067170 3.998419 2.791963 3.097624 0.000000 11 H 1.074474 4.879667 4.031735 2.311990 1.835641 12 H 3.220429 1.799636 3.036481 2.934556 3.705610 13 H 3.035538 4.212292 2.277334 4.633875 2.828093 14 H 2.857531 3.986000 3.114880 3.619619 3.284642 15 H 2.851334 3.167704 3.767467 3.029659 2.851090 16 H 3.451799 3.553671 4.842967 2.359905 3.958205 11 12 13 14 15 11 H 0.000000 12 H 3.869289 0.000000 13 H 3.192426 3.818291 0.000000 14 H 2.823726 2.855222 1.830897 0.000000 15 H 3.838821 3.382598 5.054768 4.967458 0.000000 16 H 4.191496 3.124873 5.844856 5.163871 1.812393 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658314 -1.452060 -0.241645 2 6 0 -1.532290 -0.573995 0.294845 3 6 0 -1.921647 0.682907 -0.254845 4 6 0 1.992264 -0.666673 0.180962 5 6 0 1.492558 0.530362 -0.298884 6 6 0 0.547098 1.406724 0.295112 7 1 0 -0.496272 -2.422032 0.191657 8 1 0 -1.725162 -0.660639 1.349716 9 1 0 1.783747 0.795708 -1.302650 10 1 0 0.208511 1.352823 1.305708 11 1 0 0.455523 2.346351 -0.217928 12 1 0 -0.240202 -1.327338 -1.213606 13 1 0 -2.482565 1.284310 0.438801 14 1 0 -1.826873 1.046085 -1.253978 15 1 0 2.036681 -0.833963 1.238813 16 1 0 2.768601 -1.144890 -0.389802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8891113 2.5340720 1.8569146 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9302750843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.008670 0.005407 -0.006767 Ang= -1.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723402. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.542360366 A.U. after 15 cycles NFock= 15 Conv=0.18D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010657282 -0.023767268 0.004006833 2 6 0.027767820 0.009284588 -0.005415730 3 6 0.011596776 -0.000478249 0.057995467 4 6 0.019622905 0.030087069 -0.013477583 5 6 -0.016785461 0.010283625 -0.003502452 6 6 0.006619886 -0.016648267 -0.016166369 7 1 0.002652830 0.004131382 0.002893869 8 1 -0.012860616 -0.002118754 -0.007416435 9 1 -0.001394356 0.000296349 -0.000962987 10 1 0.002343540 -0.001661808 0.006466865 11 1 -0.002666173 0.008974769 0.001845009 12 1 -0.002650278 -0.002152188 -0.008979198 13 1 0.006097781 -0.000267397 -0.008195554 14 1 -0.006289034 -0.010174222 -0.000397394 15 1 -0.013535354 -0.001705577 -0.004667730 16 1 -0.009862983 -0.004084053 -0.004026611 ------------------------------------------------------------------- Cartesian Forces: Max 0.057995467 RMS 0.013395272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042191870 RMS 0.006745197 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03984 -0.00178 0.01021 0.01542 0.01864 Eigenvalues --- 0.02012 0.02299 0.02520 0.02654 0.03055 Eigenvalues --- 0.03171 0.03517 0.03632 0.03958 0.05768 Eigenvalues --- 0.07146 0.08814 0.10203 0.10509 0.11301 Eigenvalues --- 0.11863 0.12625 0.13239 0.13567 0.15217 Eigenvalues --- 0.16002 0.18907 0.22099 0.36029 0.36031 Eigenvalues --- 0.36036 0.36052 0.36057 0.36059 0.36059 Eigenvalues --- 0.36078 0.36369 0.36370 0.38332 0.40517 Eigenvalues --- 0.44380 0.468611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 A1 A16 D22 D3 1 0.47248 0.23586 0.20740 0.20394 0.18929 D4 D42 D39 D40 D37 1 0.18742 0.17486 0.17316 0.16596 0.16426 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03729 0.04776 -0.04656 -0.03984 2 R2 -0.61797 0.07690 -0.02414 -0.00178 3 R3 0.00236 0.00314 0.00028 0.01021 4 R4 0.00302 -0.00957 0.00250 0.01542 5 R5 -0.03807 -0.06949 0.00165 0.01864 6 R6 0.00011 0.00055 0.00025 0.02012 7 R7 0.65534 0.47248 -0.00425 0.02299 8 R8 -0.00150 0.00090 0.00975 0.02520 9 R9 -0.00029 -0.00239 0.00073 0.02654 10 R10 -0.03523 0.04582 -0.00372 0.03055 11 R11 -0.00076 -0.00344 0.00825 0.03171 12 R12 -0.00149 0.00360 0.00212 0.03517 13 R13 0.02987 -0.10627 -0.00606 0.03632 14 R14 -0.00014 0.00075 -0.00335 0.03958 15 R15 0.00284 -0.00815 0.00230 0.05768 16 R16 0.00238 -0.00118 0.00714 0.07146 17 A1 0.09484 0.23586 -0.00442 0.08814 18 A2 -0.00532 -0.09060 0.00285 0.10203 19 A3 0.00561 0.06774 -0.00243 0.10509 20 A4 -0.04861 -0.05114 -0.00677 0.11301 21 A5 0.02185 -0.06449 0.00165 0.11863 22 A6 -0.01771 0.00105 -0.00386 0.12625 23 A7 -0.01897 0.03520 -0.00738 0.13239 24 A8 0.00753 -0.01680 0.00258 0.13567 25 A9 0.01637 -0.01661 0.00679 0.15217 26 A10 -0.08083 -0.16350 0.00043 0.16002 27 A11 -0.00712 -0.00881 -0.00884 0.18907 28 A12 -0.00037 0.02688 -0.00204 0.22099 29 A13 0.03773 0.04226 0.00033 0.36029 30 A14 -0.00039 -0.04104 -0.00073 0.36031 31 A15 0.01269 0.00741 -0.00157 0.36036 32 A16 -0.07633 0.20740 -0.00066 0.36052 33 A17 -0.01822 0.00770 -0.00059 0.36057 34 A18 0.01932 0.01322 0.00018 0.36059 35 A19 0.01839 -0.01020 -0.00022 0.36059 36 A20 0.00871 -0.09913 0.00223 0.36078 37 A21 0.01137 -0.01712 0.00077 0.36369 38 A22 -0.02436 -0.01939 -0.00044 0.36370 39 A23 0.02029 -0.00158 -0.00798 0.38332 40 A24 0.00464 0.02110 0.02154 0.40517 41 A25 0.08768 -0.04724 -0.00540 0.44380 42 A26 0.02363 -0.13649 0.00934 0.46861 43 A27 -0.04195 0.00156 0.000001000.00000 44 A28 -0.00544 0.05846 0.000001000.00000 45 A29 -0.00119 -0.00094 0.000001000.00000 46 A30 -0.02052 0.03255 0.000001000.00000 47 D1 0.10874 0.13995 0.000001000.00000 48 D2 0.08778 0.13807 0.000001000.00000 49 D3 0.09274 0.18929 0.000001000.00000 50 D4 0.07178 0.18742 0.000001000.00000 51 D5 -0.00499 0.06968 0.000001000.00000 52 D6 -0.02595 0.06780 0.000001000.00000 53 D7 0.00317 0.10396 0.000001000.00000 54 D8 0.05095 -0.04960 0.000001000.00000 55 D9 0.08630 0.06161 0.000001000.00000 56 D10 -0.07580 0.02263 0.000001000.00000 57 D11 -0.02802 -0.13093 0.000001000.00000 58 D12 0.00734 -0.01972 0.000001000.00000 59 D13 -0.05296 0.10919 0.000001000.00000 60 D14 -0.00518 -0.04437 0.000001000.00000 61 D15 0.03017 0.06684 0.000001000.00000 62 D16 0.02500 0.13376 0.000001000.00000 63 D17 -0.02034 0.08728 0.000001000.00000 64 D18 -0.07254 -0.16413 0.000001000.00000 65 D19 0.04411 0.13511 0.000001000.00000 66 D20 -0.00123 0.08863 0.000001000.00000 67 D21 -0.05343 -0.16277 0.000001000.00000 68 D22 -0.00853 0.20394 0.000001000.00000 69 D23 0.05309 0.12752 0.000001000.00000 70 D24 0.09180 0.13456 0.000001000.00000 71 D25 -0.10247 0.04495 0.000001000.00000 72 D26 -0.04086 -0.03147 0.000001000.00000 73 D27 -0.00215 -0.02443 0.000001000.00000 74 D28 -0.05085 0.04592 0.000001000.00000 75 D29 0.01076 -0.03050 0.000001000.00000 76 D30 0.04947 -0.02345 0.000001000.00000 77 D31 -0.02497 0.06152 0.000001000.00000 78 D32 -0.03218 0.05860 0.000001000.00000 79 D33 0.07881 -0.11681 0.000001000.00000 80 D34 0.07160 -0.11973 0.000001000.00000 81 D35 0.00346 0.12517 0.000001000.00000 82 D36 -0.00375 0.12225 0.000001000.00000 83 D37 -0.11201 0.16426 0.000001000.00000 84 D38 -0.00009 -0.10289 0.000001000.00000 85 D39 -0.08595 0.17316 0.000001000.00000 86 D40 -0.10400 0.16596 0.000001000.00000 87 D41 0.00792 -0.10119 0.000001000.00000 88 D42 -0.07794 0.17486 0.000001000.00000 RFO step: Lambda0=3.071912841D-02 Lambda=-2.93388464D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.10093959 RMS(Int)= 0.00526053 Iteration 2 RMS(Cart)= 0.00691012 RMS(Int)= 0.00279293 Iteration 3 RMS(Cart)= 0.00001900 RMS(Int)= 0.00279287 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00279287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55124 0.01471 0.00000 0.06184 0.06185 2.61309 R2 5.95002 -0.00035 0.00000 0.08083 0.08171 6.03173 R3 2.03078 -0.00151 0.00000 -0.00252 -0.00252 2.02826 R4 2.01332 0.00331 0.00000 0.00501 0.00501 2.01833 R5 2.69481 -0.00731 0.00000 -0.04850 -0.04556 2.64924 R6 2.03307 0.00084 0.00000 0.00266 0.00266 2.03573 R7 7.86680 -0.04219 0.00000 -0.11992 -0.12222 7.74458 R8 2.03307 -0.00088 0.00000 -0.00231 -0.00231 2.03076 R9 2.01692 0.00053 0.00000 0.00143 0.00143 2.01835 R10 2.61360 0.00295 0.00000 0.02414 0.02634 2.63994 R11 2.02563 0.00119 0.00000 0.00145 0.00145 2.02708 R12 2.03281 -0.00088 0.00000 -0.00020 -0.00020 2.03261 R13 2.68230 -0.01055 0.00000 -0.08093 -0.08137 2.60094 R14 2.03771 -0.00056 0.00000 -0.00068 -0.00068 2.03703 R15 2.01666 0.00051 0.00000 -0.00130 -0.00130 2.01536 R16 2.03046 -0.00016 0.00000 -0.00162 -0.00162 2.02884 A1 1.14787 -0.01410 0.00000 0.04657 0.04818 1.19605 A2 2.12284 0.00685 0.00000 -0.02511 -0.02582 2.09702 A3 2.14176 -0.00537 0.00000 0.02187 0.02161 2.16338 A4 2.33651 0.00539 0.00000 0.00916 0.00641 2.34293 A5 1.46961 0.00397 0.00000 -0.00732 -0.00610 1.46351 A6 1.99800 -0.00085 0.00000 -0.00538 -0.00543 1.99257 A7 2.21034 -0.00036 0.00000 0.01679 0.01849 2.22883 A8 2.04127 0.00286 0.00000 0.01410 0.01213 2.05340 A9 1.98230 -0.00100 0.00000 -0.01647 -0.01709 1.96521 A10 0.94863 0.00519 0.00000 -0.07839 -0.07313 0.87550 A11 1.96766 0.00602 0.00000 0.02601 0.02534 1.99300 A12 2.26077 -0.00836 0.00000 -0.02382 -0.03029 2.23048 A13 2.21919 0.00160 0.00000 0.04641 0.04564 2.26483 A14 1.69595 -0.00416 0.00000 -0.06193 -0.06284 1.63311 A15 2.04839 0.00157 0.00000 0.01157 0.01130 2.05968 A16 0.85450 -0.00702 0.00000 0.12208 0.12436 0.97885 A17 1.76488 -0.00249 0.00000 -0.01171 -0.01385 1.75103 A18 2.44510 -0.00137 0.00000 0.00308 0.00472 2.44983 A19 2.08569 0.00060 0.00000 0.00379 0.00109 2.08678 A20 2.05040 0.00466 0.00000 -0.04090 -0.04225 2.00816 A21 2.00903 0.00191 0.00000 -0.00901 -0.00991 1.99912 A22 2.25215 0.00075 0.00000 -0.00684 -0.00309 2.24906 A23 2.02458 0.00050 0.00000 -0.00114 -0.00263 2.02196 A24 2.00148 -0.00116 0.00000 0.00721 0.00490 2.00638 A25 1.18434 -0.00238 0.00000 -0.05656 -0.05356 1.13078 A26 1.56491 0.00254 0.00000 -0.10876 -0.10376 1.46114 A27 2.31853 0.00045 0.00000 0.00699 0.00382 2.32235 A28 2.18517 -0.00622 0.00000 0.02099 0.00939 2.19456 A29 1.97891 0.00670 0.00000 0.04687 0.04220 2.02111 A30 2.05929 -0.00186 0.00000 0.00673 -0.00075 2.05854 D1 1.01657 -0.00432 0.00000 0.07768 0.08291 1.09948 D2 -1.76976 -0.00940 0.00000 0.03063 0.03456 -1.73520 D3 -3.03294 -0.00465 0.00000 0.11076 0.11259 -2.92034 D4 0.46392 -0.00973 0.00000 0.06371 0.06425 0.52817 D5 -0.11994 -0.00134 0.00000 0.06282 0.06401 -0.05593 D6 -2.90627 -0.00642 0.00000 0.01577 0.01567 -2.89061 D7 -3.11598 -0.00509 0.00000 0.06348 0.06682 -3.04916 D8 0.92159 0.00248 0.00000 -0.03626 -0.03562 0.88598 D9 -1.33667 0.00201 0.00000 0.07795 0.07856 -1.25812 D10 1.22271 -0.00197 0.00000 0.05952 0.06115 1.28386 D11 -1.02290 0.00560 0.00000 -0.04023 -0.04129 -1.06419 D12 3.00202 0.00513 0.00000 0.07399 0.07289 3.07491 D13 -0.84885 -0.00708 0.00000 0.07115 0.07280 -0.77605 D14 -3.09446 0.00048 0.00000 -0.02859 -0.02964 -3.12410 D15 0.93046 0.00002 0.00000 0.08562 0.08454 1.01499 D16 -0.85054 -0.00829 0.00000 0.05036 0.05183 -0.79871 D17 -2.95097 -0.00708 0.00000 0.01355 0.01289 -2.93808 D18 0.31667 0.00026 0.00000 -0.12362 -0.12029 0.19638 D19 1.94596 -0.00269 0.00000 0.10112 0.10283 2.04879 D20 -0.15447 -0.00148 0.00000 0.06431 0.06389 -0.09058 D21 3.11317 0.00586 0.00000 -0.07287 -0.06929 3.04388 D22 -3.10843 -0.00792 0.00000 0.17239 0.17360 -2.93484 D23 -1.02064 -0.00300 0.00000 0.15512 0.15933 -0.86131 D24 1.69138 -0.00887 0.00000 0.09484 0.09781 1.78919 D25 -1.48424 0.00332 0.00000 0.12156 0.12021 -1.36402 D26 0.60356 0.00824 0.00000 0.10428 0.10594 0.70950 D27 -2.96761 0.00236 0.00000 0.04400 0.04443 -2.92318 D28 0.82962 0.00234 0.00000 0.10857 0.10343 0.93305 D29 2.91742 0.00726 0.00000 0.09130 0.08916 3.00657 D30 -0.65375 0.00138 0.00000 0.03101 0.02764 -0.62611 D31 0.88932 -0.00188 0.00000 0.02046 0.01515 0.90447 D32 -2.13848 -0.00272 0.00000 0.02884 0.02381 -2.11468 D33 -0.48140 0.00782 0.00000 -0.04990 -0.05148 -0.53288 D34 2.77399 0.00698 0.00000 -0.04152 -0.04283 2.73116 D35 -3.05658 -0.00618 0.00000 0.03933 0.03826 -3.01832 D36 0.19880 -0.00702 0.00000 0.04771 0.04691 0.24571 D37 -1.06119 -0.00500 0.00000 0.16041 0.15639 -0.90480 D38 0.21032 0.00045 0.00000 -0.05233 -0.05390 0.15642 D39 2.97753 -0.00378 0.00000 0.17384 0.17322 -3.13243 D40 1.96785 -0.00408 0.00000 0.15169 0.14740 2.11525 D41 -3.04382 0.00137 0.00000 -0.06105 -0.06289 -3.10671 D42 -0.27661 -0.00286 0.00000 0.16511 0.16423 -0.11238 Item Value Threshold Converged? Maximum Force 0.042192 0.000450 NO RMS Force 0.006745 0.000300 NO Maximum Displacement 0.308955 0.001800 NO RMS Displacement 0.100314 0.001200 NO Predicted change in Energy= 2.170817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289578 -0.902104 -0.083817 2 6 0 -1.511527 0.352520 -0.621183 3 6 0 -0.855029 0.948490 -1.707096 4 6 0 0.687505 -1.090917 1.495576 5 6 0 1.458849 -0.342131 0.603415 6 6 0 1.286685 0.961316 0.196300 7 1 0 -1.989694 -1.321573 0.613227 8 1 0 -2.047125 1.066930 -0.018481 9 1 0 2.233492 -0.882386 0.083776 10 1 0 0.593532 1.657276 0.611709 11 1 0 2.005948 1.328842 -0.510974 12 1 0 -0.594194 -1.607578 -0.483169 13 1 0 -1.056456 1.997863 -1.821454 14 1 0 -0.192853 0.485770 -2.405792 15 1 0 0.180267 -0.596219 2.300955 16 1 0 1.090177 -2.056100 1.747009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382788 0.000000 3 C 2.499713 1.401920 0.000000 4 C 2.537516 3.376377 4.098256 0.000000 5 C 2.887855 3.287143 3.515423 1.396998 0.000000 6 C 3.191854 2.978070 2.865314 2.501758 1.376356 7 H 1.073306 2.134244 3.438685 2.828275 3.584948 8 H 2.110744 1.077263 2.070396 3.798273 3.829368 9 H 3.527109 4.005886 4.012268 2.103982 1.077948 10 H 3.252735 2.766529 2.824458 2.888359 2.178639 11 H 4.002509 3.652120 3.124191 3.408778 2.081665 12 H 1.068053 2.168532 2.845966 2.413529 2.645185 13 H 3.388737 2.086839 1.074632 4.856403 4.205035 14 H 2.919002 2.222946 1.068065 4.299029 3.531128 15 H 2.818004 3.507301 4.418421 1.072685 2.140322 16 H 3.216654 4.263642 4.974157 1.075612 2.093184 6 7 8 9 10 6 C 0.000000 7 H 4.014981 0.000000 8 H 3.342390 2.471295 0.000000 9 H 2.075655 4.278844 4.704675 0.000000 10 H 1.066483 3.942918 2.778257 3.068887 0.000000 11 H 1.073616 4.924803 4.091277 2.301093 1.833904 12 H 3.255549 1.797583 3.078951 2.973741 3.642626 13 H 3.261299 4.221050 2.258046 4.769643 2.959517 14 H 3.030852 3.950899 3.078201 3.735900 3.331087 15 H 2.842472 2.843114 3.620377 3.035376 2.846503 16 H 3.398251 3.363124 4.765809 2.334763 3.914680 11 12 13 14 15 11 H 0.000000 12 H 3.922254 0.000000 13 H 3.397538 3.873487 0.000000 14 H 3.022554 2.870482 1.836759 0.000000 15 H 3.865995 3.061696 5.025237 4.843903 0.000000 16 H 4.170726 2.830543 5.811762 5.035179 1.807220 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602207 -1.414985 -0.202114 2 6 0 -1.534443 -0.521539 0.292651 3 6 0 -1.985523 0.664633 -0.303086 4 6 0 1.828980 -0.769322 0.131704 5 6 0 1.527326 0.534447 -0.269288 6 6 0 0.695491 1.451988 0.331150 7 1 0 -0.490988 -2.382786 0.248418 8 1 0 -1.765228 -0.570648 1.343757 9 1 0 1.914558 0.832090 -1.230242 10 1 0 0.243360 1.348089 1.291445 11 1 0 0.608941 2.399707 -0.165831 12 1 0 -0.134973 -1.321358 -1.157971 13 1 0 -2.561920 1.293920 0.350058 14 1 0 -1.816847 1.000270 -1.302916 15 1 0 1.823632 -1.016626 1.175479 16 1 0 2.601722 -1.253995 -0.438297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8341544 2.5705346 1.8620171 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3837882607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.20D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.000019 0.003955 0.012821 Ang= 1.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723486. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.546312641 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012169795 -0.032189114 0.021790103 2 6 0.036034873 0.027064445 -0.021610261 3 6 -0.006639207 -0.010185640 0.054424057 4 6 -0.010403523 0.025429514 -0.004182828 5 6 0.001015517 0.026919053 -0.016247450 6 6 0.012445825 -0.020791683 -0.003990265 7 1 0.000274422 0.001890911 0.000633386 8 1 -0.012246133 -0.006545936 -0.003301010 9 1 -0.000605787 -0.000839552 -0.000335046 10 1 0.000046968 -0.001428490 0.004555110 11 1 -0.001756519 0.007337998 0.001667818 12 1 -0.011050831 -0.001379473 -0.016778215 13 1 0.002897904 -0.000813517 -0.008931877 14 1 -0.003592912 -0.007481844 0.000509120 15 1 -0.004864588 0.000304771 -0.003019763 16 1 -0.013725804 -0.007291442 -0.005182879 ------------------------------------------------------------------- Cartesian Forces: Max 0.054424057 RMS 0.014991858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040530814 RMS 0.008367710 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07231 -0.00787 0.01018 0.01731 0.01898 Eigenvalues --- 0.02027 0.02355 0.02376 0.02551 0.02993 Eigenvalues --- 0.03187 0.03503 0.03771 0.04427 0.05900 Eigenvalues --- 0.07002 0.08730 0.09672 0.10663 0.11480 Eigenvalues --- 0.12077 0.12905 0.13285 0.13962 0.15376 Eigenvalues --- 0.15994 0.19488 0.22200 0.36029 0.36031 Eigenvalues --- 0.36039 0.36052 0.36057 0.36059 0.36059 Eigenvalues --- 0.36083 0.36369 0.36371 0.38303 0.40264 Eigenvalues --- 0.44332 0.467921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 D3 D22 A1 A10 1 0.28085 0.23663 0.22650 0.22561 -0.20938 D39 D42 D1 D4 D37 1 0.20934 0.20405 0.20189 0.19569 0.18658 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03160 0.11868 0.00861 -0.07231 2 R2 -0.61871 0.06413 -0.04348 -0.00787 3 R3 0.00238 0.00261 -0.00091 0.01018 4 R4 0.00255 -0.00935 -0.00259 0.01731 5 R5 -0.03916 -0.09958 0.00170 0.01898 6 R6 -0.00003 -0.00024 -0.00248 0.02027 7 R7 0.65635 0.13116 0.00181 0.02355 8 R8 -0.00142 0.00026 -0.00699 0.02376 9 R9 -0.00052 0.00049 -0.00793 0.02551 10 R10 -0.03119 0.09786 0.00146 0.02993 11 R11 -0.00092 -0.00267 0.00808 0.03187 12 R12 -0.00151 0.00484 0.00129 0.03503 13 R13 0.03638 -0.14148 -0.00351 0.03771 14 R14 -0.00009 0.00166 0.00451 0.04427 15 R15 0.00269 -0.00394 0.00408 0.05900 16 R16 0.00236 0.00005 0.00570 0.07002 17 A1 0.08891 0.22561 -0.00246 0.08730 18 A2 -0.00520 -0.10521 0.00373 0.09672 19 A3 0.00432 0.06013 -0.00241 0.10663 20 A4 -0.04726 -0.05618 -0.00987 0.11480 21 A5 0.02132 -0.00866 0.00016 0.12077 22 A6 -0.01878 0.00424 -0.00152 0.12905 23 A7 -0.01188 0.02845 -0.00384 0.13285 24 A8 0.00087 -0.02356 -0.00461 0.13962 25 A9 0.01389 0.00491 0.01181 0.15376 26 A10 -0.08008 -0.20938 -0.00052 0.15994 27 A11 -0.00310 0.04093 -0.03496 0.19488 28 A12 -0.00757 -0.04070 -0.01664 0.22200 29 A13 0.03291 0.06229 0.00029 0.36029 30 A14 0.00685 -0.02543 -0.00002 0.36031 31 A15 0.01040 -0.00166 0.00095 0.36039 32 A16 -0.08211 0.28085 0.00021 0.36052 33 A17 -0.01829 0.00875 -0.00009 0.36057 34 A18 0.01944 -0.01323 0.00063 0.36059 35 A19 0.02267 -0.01895 -0.00008 0.36059 36 A20 0.00949 -0.13086 -0.00056 0.36083 37 A21 0.01480 -0.01383 -0.00007 0.36369 38 A22 -0.02911 -0.04950 0.00048 0.36371 39 A23 0.02274 0.00734 -0.01198 0.38303 40 A24 0.00707 0.04151 0.03329 0.40264 41 A25 0.09018 -0.12476 -0.00610 0.44332 42 A26 0.01734 -0.11525 0.02869 0.46792 43 A27 -0.04156 0.01563 0.000001000.00000 44 A28 0.00504 -0.00876 0.000001000.00000 45 A29 0.00178 0.04323 0.000001000.00000 46 A30 -0.01829 0.00575 0.000001000.00000 47 D1 0.09935 0.20189 0.000001000.00000 48 D2 0.08472 0.16096 0.000001000.00000 49 D3 0.08292 0.23663 0.000001000.00000 50 D4 0.06828 0.19569 0.000001000.00000 51 D5 -0.00837 0.05264 0.000001000.00000 52 D6 -0.02301 0.01171 0.000001000.00000 53 D7 -0.01280 0.10115 0.000001000.00000 54 D8 0.04985 -0.05341 0.000001000.00000 55 D9 0.07789 0.05089 0.000001000.00000 56 D10 -0.08647 0.04493 0.000001000.00000 57 D11 -0.02383 -0.10963 0.000001000.00000 58 D12 0.00422 -0.00533 0.000001000.00000 59 D13 -0.06279 0.07010 0.000001000.00000 60 D14 -0.00015 -0.08446 0.000001000.00000 61 D15 0.02790 0.01984 0.000001000.00000 62 D16 0.02666 0.11982 0.000001000.00000 63 D17 -0.01838 0.06748 0.000001000.00000 64 D18 -0.06597 -0.17606 0.000001000.00000 65 D19 0.03904 0.15458 0.000001000.00000 66 D20 -0.00601 0.10224 0.000001000.00000 67 D21 -0.05359 -0.14129 0.000001000.00000 68 D22 -0.00411 0.22650 0.000001000.00000 69 D23 0.04894 0.15219 0.000001000.00000 70 D24 0.09277 0.10010 0.000001000.00000 71 D25 -0.10300 0.06356 0.000001000.00000 72 D26 -0.04995 -0.01075 0.000001000.00000 73 D27 -0.00612 -0.06284 0.000001000.00000 74 D28 -0.05191 0.08255 0.000001000.00000 75 D29 0.00113 0.00823 0.000001000.00000 76 D30 0.04496 -0.04386 0.000001000.00000 77 D31 -0.01660 0.06921 0.000001000.00000 78 D32 -0.02497 0.07260 0.000001000.00000 79 D33 0.08005 -0.14322 0.000001000.00000 80 D34 0.07168 -0.13982 0.000001000.00000 81 D35 0.00339 0.11259 0.000001000.00000 82 D36 -0.00498 0.11598 0.000001000.00000 83 D37 -0.11659 0.18658 0.000001000.00000 84 D38 0.00362 -0.11953 0.000001000.00000 85 D39 -0.09144 0.20934 0.000001000.00000 86 D40 -0.10734 0.18129 0.000001000.00000 87 D41 0.01287 -0.12482 0.000001000.00000 88 D42 -0.08219 0.20405 0.000001000.00000 RFO step: Lambda0=1.011287443D-03 Lambda=-5.51169644D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.04509553 RMS(Int)= 0.00831247 Iteration 2 RMS(Cart)= 0.01301210 RMS(Int)= 0.00026008 Iteration 3 RMS(Cart)= 0.00002671 RMS(Int)= 0.00025941 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61309 0.02759 0.00000 0.02922 0.02918 2.64227 R2 6.03173 -0.00135 0.00000 -0.00477 -0.00441 6.02732 R3 2.02826 -0.00051 0.00000 -0.00143 -0.00143 2.02682 R4 2.01833 -0.00001 0.00000 0.00341 0.00341 2.02173 R5 2.64924 -0.01926 0.00000 -0.00927 -0.00957 2.63968 R6 2.03573 -0.00010 0.00000 0.00020 0.00020 2.03593 R7 7.74458 -0.04053 0.00000 -0.28017 -0.28020 7.46438 R8 2.03076 -0.00039 0.00000 -0.00098 -0.00098 2.02978 R9 2.01835 0.00068 0.00000 0.00194 0.00194 2.02029 R10 2.63994 0.02361 0.00000 0.01298 0.01265 2.65259 R11 2.02708 0.00017 0.00000 0.00140 0.00140 2.02848 R12 2.03261 0.00019 0.00000 -0.00030 -0.00030 2.03231 R13 2.60094 -0.01991 0.00000 -0.00920 -0.00925 2.59169 R14 2.03703 0.00015 0.00000 0.00010 0.00010 2.03712 R15 2.01536 0.00081 0.00000 0.00309 0.00309 2.01845 R16 2.02884 0.00024 0.00000 0.00035 0.00035 2.02919 A1 1.19605 -0.00261 0.00000 -0.05022 -0.05002 1.14603 A2 2.09702 0.00113 0.00000 0.00924 0.00941 2.10643 A3 2.16338 -0.00296 0.00000 -0.01235 -0.01193 2.15145 A4 2.34293 -0.00253 0.00000 0.01342 0.01319 2.35611 A5 1.46351 0.00842 0.00000 0.03658 0.03597 1.49948 A6 1.99257 0.00013 0.00000 0.00114 0.00054 1.99311 A7 2.22883 -0.00262 0.00000 -0.00993 -0.01012 2.21870 A8 2.05340 -0.00208 0.00000 0.00598 0.00601 2.05941 A9 1.96521 0.00642 0.00000 0.00850 0.00851 1.97372 A10 0.87550 -0.01084 0.00000 -0.00723 -0.00807 0.86743 A11 1.99300 0.01385 0.00000 0.02682 0.02707 2.02007 A12 2.23048 -0.01200 0.00000 -0.02702 -0.02725 2.20324 A13 2.26483 0.00578 0.00000 0.01287 0.01299 2.27782 A14 1.63311 0.00073 0.00000 -0.00109 -0.00067 1.63244 A15 2.05968 -0.00184 0.00000 0.00035 0.00007 2.05975 A16 0.97885 0.00767 0.00000 0.00940 0.00881 0.98766 A17 1.75103 -0.00119 0.00000 -0.00203 -0.00193 1.74910 A18 2.44983 -0.00739 0.00000 -0.01605 -0.01627 2.43356 A19 2.08678 0.00177 0.00000 0.00503 0.00493 2.09170 A20 2.00816 -0.00452 0.00000 0.00345 0.00409 2.01224 A21 1.99912 0.00475 0.00000 0.00456 0.00412 2.00324 A22 2.24906 -0.00828 0.00000 -0.01129 -0.01185 2.23720 A23 2.02196 0.00343 0.00000 0.00399 0.00423 2.02618 A24 2.00638 0.00493 0.00000 0.00613 0.00639 2.01277 A25 1.13078 -0.01415 0.00000 -0.03966 -0.03934 1.09143 A26 1.46114 0.00417 0.00000 0.00793 0.00754 1.46868 A27 2.32235 0.00451 0.00000 0.01325 0.01350 2.33585 A28 2.19456 -0.01052 0.00000 -0.02146 -0.02147 2.17309 A29 2.02111 0.01370 0.00000 0.03159 0.03154 2.05265 A30 2.05854 -0.00312 0.00000 -0.00858 -0.00859 2.04995 D1 1.09948 0.00807 0.00000 0.00351 0.00310 1.10258 D2 -1.73520 -0.00024 0.00000 -0.01732 -0.01758 -1.75278 D3 -2.92034 0.00399 0.00000 -0.00275 -0.00282 -2.92317 D4 0.52817 -0.00432 0.00000 -0.02358 -0.02350 0.50466 D5 -0.05593 -0.00356 0.00000 -0.01129 -0.01134 -0.06727 D6 -2.89061 -0.01187 0.00000 -0.03213 -0.03202 -2.92263 D7 -3.04916 -0.00431 0.00000 -0.00924 -0.00925 -3.05841 D8 0.88598 0.00348 0.00000 -0.00047 -0.00057 0.88541 D9 -1.25812 0.00152 0.00000 -0.00258 -0.00257 -1.26069 D10 1.28386 -0.00366 0.00000 0.02310 0.02330 1.30716 D11 -1.06419 0.00413 0.00000 0.03187 0.03198 -1.03221 D12 3.07491 0.00217 0.00000 0.02977 0.02998 3.10488 D13 -0.77605 -0.01165 0.00000 -0.02213 -0.02236 -0.79841 D14 -3.12410 -0.00387 0.00000 -0.01336 -0.01368 -3.13778 D15 1.01499 -0.00582 0.00000 -0.01546 -0.01569 0.99931 D16 -0.79871 -0.00610 0.00000 -0.02004 -0.01978 -0.81849 D17 -2.93808 -0.00389 0.00000 -0.01794 -0.01766 -2.95574 D18 0.19638 -0.00258 0.00000 0.00770 0.00748 0.20386 D19 2.04879 0.00070 0.00000 -0.00025 -0.00013 2.04866 D20 -0.09058 0.00291 0.00000 0.00185 0.00199 -0.08859 D21 3.04388 0.00423 0.00000 0.02748 0.02713 3.07101 D22 -2.93484 -0.00617 0.00000 0.00645 0.00651 -2.92833 D23 -0.86131 -0.00447 0.00000 0.01240 0.01234 -0.84897 D24 1.78919 -0.01282 0.00000 -0.02190 -0.02163 1.76756 D25 -1.36402 0.00140 0.00000 0.03114 0.03094 -1.33308 D26 0.70950 0.00311 0.00000 0.03710 0.03677 0.74627 D27 -2.92318 -0.00525 0.00000 0.00280 0.00280 -2.92038 D28 0.93305 0.00417 0.00000 0.04099 0.04115 0.97420 D29 3.00657 0.00588 0.00000 0.04694 0.04698 3.05355 D30 -0.62611 -0.00248 0.00000 0.01265 0.01302 -0.61310 D31 0.90447 0.00499 0.00000 -0.00406 -0.00396 0.90051 D32 -2.11468 0.00372 0.00000 0.00764 0.00776 -2.10692 D33 -0.53288 0.00288 0.00000 -0.00370 -0.00348 -0.53636 D34 2.73116 0.00161 0.00000 0.00800 0.00824 2.73940 D35 -3.01832 -0.00183 0.00000 -0.02521 -0.02541 -3.04373 D36 0.24571 -0.00310 0.00000 -0.01351 -0.01369 0.23202 D37 -0.90480 -0.00189 0.00000 0.02706 0.02697 -0.87783 D38 0.15642 -0.00092 0.00000 0.01643 0.01665 0.17307 D39 -3.13243 -0.00046 0.00000 0.02887 0.02900 -3.10344 D40 2.11525 -0.00071 0.00000 0.01533 0.01521 2.13046 D41 -3.10671 0.00026 0.00000 0.00470 0.00489 -3.10182 D42 -0.11238 0.00072 0.00000 0.01714 0.01724 -0.09514 Item Value Threshold Converged? Maximum Force 0.040531 0.000450 NO RMS Force 0.008368 0.000300 NO Maximum Displacement 0.175453 0.001800 NO RMS Displacement 0.057403 0.001200 NO Predicted change in Energy=-1.794821D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260656 -0.937304 -0.052641 2 6 0 -1.464035 0.345253 -0.571026 3 6 0 -0.801952 0.932488 -1.651771 4 6 0 0.628939 -1.059481 1.444509 5 6 0 1.432162 -0.316265 0.565415 6 6 0 1.273470 0.986852 0.168412 7 1 0 -1.954237 -1.361280 0.647037 8 1 0 -1.993994 1.058690 0.037972 9 1 0 2.203668 -0.864724 0.049608 10 1 0 0.578574 1.671586 0.603309 11 1 0 1.974202 1.378661 -0.544685 12 1 0 -0.588258 -1.646469 -0.488021 13 1 0 -0.971249 1.984546 -1.786782 14 1 0 -0.166670 0.432283 -2.351174 15 1 0 0.112704 -0.564040 2.244686 16 1 0 0.997331 -2.040796 1.685152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398227 0.000000 3 C 2.502748 1.396857 0.000000 4 C 2.413908 3.227414 3.949979 0.000000 5 C 2.831775 3.180733 3.386231 1.403690 0.000000 6 C 3.189519 2.907293 2.761049 2.496262 1.371462 7 H 1.072548 2.153191 3.445816 2.720265 3.544914 8 H 2.128377 1.077370 2.071744 3.653050 3.729242 9 H 3.466592 3.911685 3.893380 2.112688 1.078000 10 H 3.258734 2.703789 2.745452 2.858126 2.163700 11 H 4.008753 3.590279 3.021877 3.422158 2.097356 12 H 1.069855 2.177346 2.837428 2.358134 2.638422 13 H 3.410016 2.099567 1.074111 4.718892 4.074671 14 H 2.890644 2.204463 1.069089 4.155185 3.409263 15 H 2.702435 3.352783 4.273004 1.073426 2.149957 16 H 3.055508 4.103888 4.817976 1.075454 2.101642 6 7 8 9 10 6 C 0.000000 7 H 4.020061 0.000000 8 H 3.270855 2.495755 0.000000 9 H 2.075504 4.229853 4.617360 0.000000 10 H 1.068118 3.951622 2.704322 3.062740 0.000000 11 H 1.073800 4.935596 4.023488 2.332083 1.830703 12 H 3.291097 1.798774 3.093646 2.948732 3.682661 13 H 3.139576 4.252563 2.287563 4.644433 2.865734 14 H 2.954633 3.924479 3.072380 3.614482 3.289411 15 H 2.839640 2.731358 3.455577 3.046458 2.812326 16 H 3.397559 3.201746 4.611729 2.348063 3.889412 11 12 13 14 15 11 H 0.000000 12 H 3.964950 0.000000 13 H 3.253550 3.875272 0.000000 14 H 2.956749 2.823169 1.837227 0.000000 15 H 3.875545 3.021703 4.891112 4.710906 0.000000 16 H 4.197516 2.718873 5.668599 4.874725 1.810098 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535940 -1.441459 -0.206105 2 6 0 -1.465204 -0.529643 0.303897 3 6 0 -1.917310 0.643174 -0.305453 4 6 0 1.750613 -0.751838 0.144677 5 6 0 1.467693 0.558577 -0.271393 6 6 0 0.639151 1.476276 0.322118 7 1 0 -0.407647 -2.404405 0.248467 8 1 0 -1.690948 -0.572936 1.356462 9 1 0 1.858213 0.844958 -1.234494 10 1 0 0.200117 1.359069 1.288755 11 1 0 0.518644 2.425869 -0.164500 12 1 0 -0.103761 -1.355682 -1.181016 13 1 0 -2.495454 1.299720 0.317774 14 1 0 -1.754193 0.930455 -1.322220 15 1 0 1.734632 -0.995643 1.189927 16 1 0 2.506380 -1.261930 -0.425607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7455474 2.7790083 1.9579553 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7659089703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.19D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.003326 0.001527 -0.007069 Ang= 0.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723741. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.564080755 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022720319 -0.023237603 0.024410793 2 6 0.032372587 0.020623231 -0.023344575 3 6 -0.008654801 -0.015176254 0.051949025 4 6 -0.018582706 0.025123847 -0.009854434 5 6 0.005405307 0.027438537 -0.014544809 6 6 0.008302566 -0.019844456 -0.000682165 7 1 -0.001842042 0.001946328 -0.000781926 8 1 -0.010560574 -0.006663755 -0.002096847 9 1 -0.000956661 -0.001170808 -0.000211431 10 1 0.001585366 -0.001045369 0.003925804 11 1 -0.000723650 0.004744158 0.002257018 12 1 -0.013709550 -0.001097270 -0.017943458 13 1 0.001882494 -0.000975437 -0.007008672 14 1 -0.003165068 -0.005376250 0.000571563 15 1 -0.001405059 0.000680594 -0.001974502 16 1 -0.012668528 -0.005969493 -0.004671383 ------------------------------------------------------------------- Cartesian Forces: Max 0.051949025 RMS 0.014613512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040835355 RMS 0.008488432 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08017 -0.00371 0.01036 0.01796 0.01905 Eigenvalues --- 0.02073 0.02351 0.02440 0.02832 0.03055 Eigenvalues --- 0.03231 0.03480 0.03789 0.04767 0.05903 Eigenvalues --- 0.07219 0.08762 0.09623 0.10544 0.11497 Eigenvalues --- 0.12230 0.12882 0.13441 0.13986 0.15381 Eigenvalues --- 0.15978 0.19305 0.22220 0.36029 0.36032 Eigenvalues --- 0.36039 0.36052 0.36057 0.36059 0.36060 Eigenvalues --- 0.36082 0.36369 0.36371 0.38233 0.40185 Eigenvalues --- 0.44169 0.466931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 R7 D39 D22 D37 1 0.28500 -0.26094 0.23917 0.22047 0.22044 D3 D42 A10 D40 D1 1 0.21786 0.21222 -0.20887 0.19349 0.19109 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02879 0.12857 0.03909 -0.08017 2 R2 -0.61625 0.03513 -0.03603 -0.00371 3 R3 0.00229 0.00166 -0.00484 0.01036 4 R4 0.00218 -0.00555 -0.00478 0.01796 5 R5 -0.03770 -0.10422 -0.00125 0.01905 6 R6 -0.00003 -0.00057 0.00031 0.02073 7 R7 0.66293 -0.26094 0.00185 0.02351 8 R8 -0.00145 -0.00085 0.00235 0.02440 9 R9 -0.00078 0.00177 -0.01053 0.02832 10 R10 -0.03033 0.10223 0.00251 0.03055 11 R11 -0.00108 -0.00202 0.01375 0.03231 12 R12 -0.00154 0.00392 0.00063 0.03480 13 R13 0.03413 -0.14233 -0.00577 0.03789 14 R14 -0.00007 0.00144 0.01749 0.04767 15 R15 0.00230 -0.00192 -0.00380 0.05903 16 R16 0.00220 -0.00046 0.00573 0.07219 17 A1 0.08529 0.15964 -0.00421 0.08762 18 A2 -0.00370 -0.09764 0.00420 0.09623 19 A3 0.00316 0.04346 -0.00175 0.10544 20 A4 -0.04623 -0.03955 -0.00741 0.11497 21 A5 0.02109 0.04319 0.00026 0.12230 22 A6 -0.01834 0.00819 -0.00036 0.12882 23 A7 -0.01022 0.01409 -0.00537 0.13441 24 A8 -0.00119 -0.01948 -0.00341 0.13986 25 A9 0.01328 0.01588 0.00966 0.15381 26 A10 -0.07900 -0.20887 -0.00013 0.15978 27 A11 -0.00403 0.06604 -0.02934 0.19305 28 A12 -0.00576 -0.06177 -0.01380 0.22220 29 A13 0.03284 0.07411 0.00028 0.36029 30 A14 0.00278 -0.02279 -0.00029 0.36032 31 A15 0.01055 -0.00134 0.00064 0.36039 32 A16 -0.08022 0.28500 0.00021 0.36052 33 A17 -0.01913 0.01019 0.00002 0.36057 34 A18 0.02269 -0.03523 -0.00046 0.36059 35 A19 0.02082 -0.01079 0.00008 0.36060 36 A20 0.00690 -0.12348 -0.00074 0.36082 37 A21 0.01479 -0.00856 -0.00028 0.36369 38 A22 -0.02661 -0.06041 0.00027 0.36371 39 A23 0.02177 0.01010 -0.01401 0.38233 40 A24 0.00550 0.04725 0.02471 0.40185 41 A25 0.08678 -0.17215 -0.00561 0.44169 42 A26 0.01710 -0.08921 0.02541 0.46693 43 A27 -0.04214 0.03789 0.000001000.00000 44 A28 0.00577 -0.03145 0.000001000.00000 45 A29 0.00209 0.06998 0.000001000.00000 46 A30 -0.01764 -0.00341 0.000001000.00000 47 D1 0.09843 0.19109 0.000001000.00000 48 D2 0.08784 0.14226 0.000001000.00000 49 D3 0.07867 0.21786 0.000001000.00000 50 D4 0.06809 0.16903 0.000001000.00000 51 D5 -0.00626 0.01873 0.000001000.00000 52 D6 -0.01685 -0.03010 0.000001000.00000 53 D7 -0.01189 0.09427 0.000001000.00000 54 D8 0.05066 -0.04929 0.000001000.00000 55 D9 0.07932 0.03292 0.000001000.00000 56 D10 -0.08890 0.08449 0.000001000.00000 57 D11 -0.02635 -0.05908 0.000001000.00000 58 D12 0.00231 0.02314 0.000001000.00000 59 D13 -0.06140 0.04395 0.000001000.00000 60 D14 0.00115 -0.09962 0.000001000.00000 61 D15 0.02981 -0.01740 0.000001000.00000 62 D16 0.02936 0.10391 0.000001000.00000 63 D17 -0.01400 0.05952 0.000001000.00000 64 D18 -0.06584 -0.13797 0.000001000.00000 65 D19 0.03771 0.14580 0.000001000.00000 66 D20 -0.00564 0.10141 0.000001000.00000 67 D21 -0.05748 -0.09608 0.000001000.00000 68 D22 -0.00154 0.22047 0.000001000.00000 69 D23 0.04909 0.15475 0.000001000.00000 70 D24 0.09433 0.07374 0.000001000.00000 71 D25 -0.10085 0.08759 0.000001000.00000 72 D26 -0.05022 0.02188 0.000001000.00000 73 D27 -0.00498 -0.05913 0.000001000.00000 74 D28 -0.05275 0.12151 0.000001000.00000 75 D29 -0.00211 0.05580 0.000001000.00000 76 D30 0.04312 -0.02522 0.000001000.00000 77 D31 -0.01796 0.06129 0.000001000.00000 78 D32 -0.02515 0.08607 0.000001000.00000 79 D33 0.07731 -0.15104 0.000001000.00000 80 D34 0.07013 -0.12626 0.000001000.00000 81 D35 0.00446 0.08160 0.000001000.00000 82 D36 -0.00273 0.10638 0.000001000.00000 83 D37 -0.11339 0.22044 0.000001000.00000 84 D38 0.00226 -0.07581 0.000001000.00000 85 D39 -0.08670 0.23917 0.000001000.00000 86 D40 -0.10518 0.19349 0.000001000.00000 87 D41 0.01048 -0.10276 0.000001000.00000 88 D42 -0.07848 0.21222 0.000001000.00000 RFO step: Lambda0=1.590660111D-02 Lambda=-4.73333433D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.06270362 RMS(Int)= 0.00675249 Iteration 2 RMS(Cart)= 0.00996675 RMS(Int)= 0.00054114 Iteration 3 RMS(Cart)= 0.00001676 RMS(Int)= 0.00054101 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64227 0.02069 0.00000 -0.01413 -0.01426 2.62801 R2 6.02732 -0.00248 0.00000 -0.05289 -0.05256 5.97476 R3 2.02682 -0.00009 0.00000 -0.00063 -0.00063 2.02619 R4 2.02173 -0.00059 0.00000 0.00331 0.00331 2.02504 R5 2.63968 -0.02134 0.00000 0.00497 0.00500 2.64468 R6 2.03593 -0.00040 0.00000 -0.00078 -0.00078 2.03516 R7 7.46438 -0.04084 0.00000 -0.26319 -0.26337 7.20101 R8 2.02978 -0.00037 0.00000 -0.00077 -0.00077 2.02900 R9 2.02029 0.00026 0.00000 0.00031 0.00031 2.02060 R10 2.65259 0.02277 0.00000 -0.00753 -0.00755 2.64504 R11 2.02848 -0.00048 0.00000 0.00011 0.00011 2.02859 R12 2.03231 0.00006 0.00000 -0.00171 -0.00171 2.03061 R13 2.59169 -0.02121 0.00000 0.01803 0.01789 2.60958 R14 2.03712 0.00001 0.00000 -0.00072 -0.00072 2.03641 R15 2.01845 -0.00010 0.00000 0.00104 0.00104 2.01949 R16 2.02919 -0.00024 0.00000 -0.00071 -0.00071 2.02848 A1 1.14603 0.00285 0.00000 -0.06616 -0.06542 1.08061 A2 2.10643 -0.00219 0.00000 0.01978 0.02009 2.12652 A3 2.15145 -0.00138 0.00000 -0.02059 -0.02021 2.13124 A4 2.35611 -0.00433 0.00000 0.01901 0.01875 2.37486 A5 1.49948 0.00842 0.00000 0.03461 0.03344 1.53292 A6 1.99311 0.00081 0.00000 0.00091 0.00022 1.99333 A7 2.21870 -0.00249 0.00000 -0.01631 -0.01597 2.20273 A8 2.05941 -0.00354 0.00000 0.00154 0.00137 2.06078 A9 1.97372 0.00741 0.00000 0.01131 0.01101 1.98473 A10 0.86743 -0.01398 0.00000 0.02870 0.02878 0.89622 A11 2.02007 0.01407 0.00000 0.01480 0.01491 2.03498 A12 2.20324 -0.01150 0.00000 -0.01168 -0.01309 2.19015 A13 2.27782 0.00594 0.00000 -0.00849 -0.00923 2.26858 A14 1.63244 0.00214 0.00000 0.01617 0.01749 1.64992 A15 2.05975 -0.00256 0.00000 -0.00411 -0.00462 2.05513 A16 0.98766 0.01198 0.00000 -0.05009 -0.05014 0.93752 A17 1.74910 -0.00033 0.00000 0.00272 0.00268 1.75177 A18 2.43356 -0.00882 0.00000 -0.01610 -0.01549 2.41807 A19 2.09170 0.00185 0.00000 0.00834 0.00718 2.09888 A20 2.01224 -0.00733 0.00000 0.01815 0.01768 2.02993 A21 2.00324 0.00495 0.00000 0.01135 0.01080 2.01403 A22 2.23720 -0.00906 0.00000 -0.00855 -0.00912 2.22808 A23 2.02618 0.00319 0.00000 0.00392 0.00428 2.03046 A24 2.01277 0.00592 0.00000 0.00376 0.00393 2.01670 A25 1.09143 -0.01580 0.00000 -0.02001 -0.01978 1.07165 A26 1.46868 0.00501 0.00000 0.05715 0.05746 1.52614 A27 2.33585 0.00548 0.00000 0.01639 0.01562 2.35147 A28 2.17309 -0.00987 0.00000 -0.01910 -0.02013 2.15297 A29 2.05265 0.01339 0.00000 0.01486 0.01440 2.06705 A30 2.04995 -0.00342 0.00000 -0.00652 -0.00877 2.04118 D1 1.10258 0.00994 0.00000 -0.05576 -0.05611 1.04647 D2 -1.75278 0.00260 0.00000 -0.04235 -0.04263 -1.79541 D3 -2.92317 0.00624 0.00000 -0.06177 -0.06183 -2.98499 D4 0.50466 -0.00110 0.00000 -0.04835 -0.04835 0.45631 D5 -0.06727 -0.00567 0.00000 -0.06099 -0.06124 -0.12851 D6 -2.92263 -0.01301 0.00000 -0.04758 -0.04776 -2.97039 D7 -3.05841 -0.00301 0.00000 -0.03041 -0.03024 -3.08865 D8 0.88541 0.00374 0.00000 0.02847 0.02913 0.91454 D9 -1.26069 0.00064 0.00000 -0.03172 -0.03200 -1.29269 D10 1.30716 -0.00297 0.00000 0.00332 0.00352 1.31068 D11 -1.03221 0.00377 0.00000 0.06219 0.06288 -0.96932 D12 3.10488 0.00067 0.00000 0.00200 0.00176 3.10664 D13 -0.79841 -0.01141 0.00000 -0.04649 -0.04665 -0.84507 D14 -3.13778 -0.00466 0.00000 0.01239 0.01271 -3.12507 D15 0.99931 -0.00776 0.00000 -0.04780 -0.04841 0.95089 D16 -0.81849 -0.00388 0.00000 -0.02794 -0.02751 -0.84600 D17 -2.95574 -0.00139 0.00000 -0.00738 -0.00753 -2.96327 D18 0.20386 -0.00249 0.00000 0.05916 0.05881 0.26267 D19 2.04866 0.00173 0.00000 -0.04190 -0.04159 2.00707 D20 -0.08859 0.00421 0.00000 -0.02134 -0.02161 -0.11020 D21 3.07101 0.00311 0.00000 0.04519 0.04473 3.11574 D22 -2.92833 -0.00487 0.00000 -0.07296 -0.07213 -3.00046 D23 -0.84897 -0.00435 0.00000 -0.05658 -0.05578 -0.90475 D24 1.76756 -0.01216 0.00000 -0.05553 -0.05495 1.71261 D25 -1.33308 0.00042 0.00000 -0.01901 -0.01899 -1.35207 D26 0.74627 0.00095 0.00000 -0.00263 -0.00263 0.74364 D27 -2.92038 -0.00687 0.00000 -0.00157 -0.00180 -2.92218 D28 0.97420 0.00409 0.00000 -0.01319 -0.01309 0.96111 D29 3.05355 0.00461 0.00000 0.00319 0.00327 3.05682 D30 -0.61310 -0.00320 0.00000 0.00424 0.00410 -0.60900 D31 0.90051 0.00715 0.00000 -0.00393 -0.00480 0.89571 D32 -2.10692 0.00603 0.00000 0.00396 0.00312 -2.10380 D33 -0.53636 0.00098 0.00000 0.03198 0.03186 -0.50450 D34 2.73940 -0.00014 0.00000 0.03988 0.03977 2.77917 D35 -3.04373 0.00020 0.00000 -0.03257 -0.03301 -3.07674 D36 0.23202 -0.00092 0.00000 -0.02467 -0.02509 0.20693 D37 -0.87783 -0.00062 0.00000 -0.03816 -0.03886 -0.91669 D38 0.17307 -0.00018 0.00000 0.04858 0.04785 0.22092 D39 -3.10344 0.00055 0.00000 -0.04814 -0.04810 3.13165 D40 2.13046 0.00032 0.00000 -0.04598 -0.04669 2.08377 D41 -3.10182 0.00076 0.00000 0.04076 0.04002 -3.06180 D42 -0.09514 0.00149 0.00000 -0.05597 -0.05593 -0.15107 Item Value Threshold Converged? Maximum Force 0.040835 0.000450 NO RMS Force 0.008488 0.000300 NO Maximum Displacement 0.252984 0.001800 NO RMS Displacement 0.070222 0.001200 NO Predicted change in Energy=-1.338930D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256502 -0.973169 -0.052943 2 6 0 -1.425217 0.321591 -0.531620 3 6 0 -0.700445 0.920794 -1.568090 4 6 0 0.608622 -1.016085 1.441162 5 6 0 1.379505 -0.301915 0.516583 6 6 0 1.205637 1.004168 0.103204 7 1 0 -1.940696 -1.411188 0.646816 8 1 0 -1.961534 1.023740 0.084164 9 1 0 2.119683 -0.866547 -0.026179 10 1 0 0.557745 1.695595 0.597386 11 1 0 1.895270 1.409873 -0.612376 12 1 0 -0.607844 -1.678053 -0.533276 13 1 0 -0.837376 1.977260 -1.702131 14 1 0 -0.085711 0.404838 -2.274627 15 1 0 0.103832 -0.501506 2.236627 16 1 0 0.945029 -2.009398 1.675301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390683 0.000000 3 C 2.488367 1.399504 0.000000 4 C 2.390164 3.133329 3.810611 0.000000 5 C 2.779114 3.058423 3.188585 1.399694 0.000000 6 C 3.161704 2.791111 2.536400 2.495593 1.380930 7 H 1.072215 2.157997 3.447053 2.699281 3.503025 8 H 2.122149 1.076958 2.081078 3.550780 3.620344 9 H 3.377974 3.772725 3.677662 2.111577 1.077619 10 H 3.291918 2.663584 2.621573 2.840380 2.161450 11 H 3.990679 3.495212 2.808971 3.428958 2.114423 12 H 1.071605 2.160249 2.798825 2.411721 2.635434 13 H 3.405954 2.111136 1.073702 4.575076 3.877099 14 H 2.864530 2.199836 1.069253 4.038342 3.230667 15 H 2.704646 3.267823 4.140733 1.073484 2.150750 16 H 2.984516 3.990247 4.670460 1.074551 2.108766 6 7 8 9 10 6 C 0.000000 7 H 4.003607 0.000000 8 H 3.167288 2.499177 0.000000 9 H 2.086096 4.151655 4.499077 0.000000 10 H 1.068667 3.987073 2.657358 3.064809 0.000000 11 H 1.073427 4.925301 3.938172 2.361372 1.825961 12 H 3.299717 1.800092 3.084379 2.890518 3.744128 13 H 2.894830 4.268073 2.315984 4.431732 2.704344 14 H 2.771436 3.908164 3.076629 3.396424 3.213806 15 H 2.834170 2.745017 3.350405 3.052409 2.778561 16 H 3.408957 3.121386 4.492188 2.362405 3.877997 11 12 13 14 15 11 H 0.000000 12 H 3.975817 0.000000 13 H 2.996138 3.844505 0.000000 14 H 2.774429 2.764662 1.834465 0.000000 15 H 3.870328 3.092428 4.748049 4.605301 0.000000 16 H 4.222303 2.720113 5.520639 4.742667 1.815609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465851 -1.483183 -0.224487 2 6 0 -1.384392 -0.584248 0.306736 3 6 0 -1.815353 0.606465 -0.289154 4 6 0 1.745114 -0.668825 0.177179 5 6 0 1.373219 0.599565 -0.283283 6 6 0 0.489533 1.484251 0.302718 7 1 0 -0.289593 -2.441982 0.221925 8 1 0 -1.602964 -0.645630 1.359493 9 1 0 1.720108 0.871908 -1.266523 10 1 0 0.122784 1.374235 1.300436 11 1 0 0.318901 2.429287 -0.176905 12 1 0 -0.084417 -1.385685 -1.221152 13 1 0 -2.397128 1.268031 0.324610 14 1 0 -1.675967 0.872959 -1.315240 15 1 0 1.736173 -0.886775 1.228267 16 1 0 2.498480 -1.180492 -0.393169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6936576 3.0305554 2.0750646 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7332028209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.19D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 0.001793 0.000856 -0.020315 Ang= 2.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724016. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.576708725 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018913779 -0.014557708 0.016752387 2 6 0.022301061 0.010156167 -0.016811748 3 6 -0.001240160 -0.014083021 0.048767267 4 6 -0.009696520 0.025158701 -0.016956384 5 6 0.004369286 0.020163066 -0.006431774 6 6 0.002726063 -0.016320880 -0.002812325 7 1 -0.002256493 0.003051610 -0.000187788 8 1 -0.009590972 -0.005286748 -0.002628330 9 1 -0.001085242 -0.001182479 -0.000439762 10 1 0.003056493 -0.000200086 0.004560502 11 1 0.000129017 0.003105900 0.002104201 12 1 -0.012106373 -0.000167103 -0.013620868 13 1 0.001417360 -0.000818771 -0.005902539 14 1 -0.004028807 -0.004732915 -0.000327682 15 1 -0.002723978 0.000128700 -0.002860903 16 1 -0.010184515 -0.004414436 -0.003204254 ------------------------------------------------------------------- Cartesian Forces: Max 0.048767267 RMS 0.011920361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037175596 RMS 0.006467269 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08228 0.00073 0.01049 0.01775 0.01900 Eigenvalues --- 0.02110 0.02354 0.02480 0.02818 0.03022 Eigenvalues --- 0.03191 0.03418 0.03919 0.04604 0.05816 Eigenvalues --- 0.07472 0.08806 0.09880 0.10397 0.11614 Eigenvalues --- 0.12330 0.12778 0.13446 0.13869 0.15337 Eigenvalues --- 0.15964 0.19439 0.22267 0.36029 0.36032 Eigenvalues --- 0.36042 0.36052 0.36057 0.36059 0.36060 Eigenvalues --- 0.36080 0.36370 0.36371 0.38260 0.40399 Eigenvalues --- 0.44054 0.468051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 R7 D39 D37 A10 1 0.27324 -0.24514 0.24425 0.22633 -0.22407 D42 D3 D22 D40 D1 1 0.21687 0.21630 0.21525 0.19895 0.19038 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02878 0.13411 0.02711 -0.08228 2 R2 -0.61525 0.02480 -0.03252 0.00073 3 R3 0.00219 0.00142 -0.00764 0.01049 4 R4 0.00194 -0.00416 -0.00328 0.01775 5 R5 -0.03488 -0.10331 0.00119 0.01900 6 R6 0.00000 -0.00077 -0.00036 0.02110 7 R7 0.66787 -0.24514 0.00260 0.02354 8 R8 -0.00148 -0.00087 0.00184 0.02480 9 R9 -0.00092 0.00174 0.00980 0.02818 10 R10 -0.03073 0.10616 0.00386 0.03022 11 R11 -0.00115 -0.00119 0.00929 0.03191 12 R12 -0.00153 0.00361 -0.00039 0.03418 13 R13 0.03080 -0.13787 -0.00459 0.03919 14 R14 -0.00004 0.00128 0.01634 0.04604 15 R15 0.00210 -0.00229 -0.00382 0.05816 16 R16 0.00213 -0.00050 0.00423 0.07472 17 A1 0.08317 0.15074 -0.00329 0.08806 18 A2 -0.00278 -0.09584 0.00288 0.09880 19 A3 0.00213 0.04263 -0.00052 0.10397 20 A4 -0.04559 -0.03944 -0.00586 0.11614 21 A5 0.02115 0.04682 0.00057 0.12330 22 A6 -0.01728 0.00831 -0.00089 0.12778 23 A7 -0.01199 0.01008 -0.00465 0.13446 24 A8 -0.00017 -0.01566 -0.00160 0.13869 25 A9 0.01383 0.01628 0.00649 0.15337 26 A10 -0.07761 -0.22407 -0.00028 0.15964 27 A11 -0.00710 0.06755 -0.01967 0.19439 28 A12 -0.00133 -0.05406 -0.01123 0.22267 29 A13 0.03431 0.07333 0.00013 0.36029 30 A14 -0.00323 -0.02224 -0.00017 0.36032 31 A15 0.01228 0.00108 0.00086 0.36042 32 A16 -0.07667 0.27324 0.00026 0.36052 33 A17 -0.01931 0.01618 0.00000 0.36057 34 A18 0.02468 -0.04011 -0.00036 0.36059 35 A19 0.01672 -0.00395 -0.00005 0.36060 36 A20 0.00522 -0.11789 -0.00025 0.36080 37 A21 0.01331 -0.00507 -0.00003 0.36370 38 A22 -0.02273 -0.06111 0.00013 0.36371 39 A23 0.02010 0.01092 -0.01487 0.38260 40 A24 0.00315 0.04687 0.01264 0.40399 41 A25 0.08241 -0.18190 -0.00573 0.44054 42 A26 0.01998 -0.09549 0.01549 0.46805 43 A27 -0.04240 0.04341 0.000001000.00000 44 A28 0.00128 -0.02122 0.000001000.00000 45 A29 0.00105 0.07893 0.000001000.00000 46 A30 -0.01755 0.00388 0.000001000.00000 47 D1 0.10090 0.19038 0.000001000.00000 48 D2 0.09146 0.14324 0.000001000.00000 49 D3 0.07761 0.21630 0.000001000.00000 50 D4 0.06818 0.16916 0.000001000.00000 51 D5 -0.00308 0.02222 0.000001000.00000 52 D6 -0.01252 -0.02492 0.000001000.00000 53 D7 -0.00529 0.09321 0.000001000.00000 54 D8 0.05164 -0.04823 0.000001000.00000 55 D9 0.08378 0.03080 0.000001000.00000 56 D10 -0.08786 0.08573 0.000001000.00000 57 D11 -0.03094 -0.05571 0.000001000.00000 58 D12 0.00121 0.02332 0.000001000.00000 59 D13 -0.05713 0.04083 0.000001000.00000 60 D14 -0.00021 -0.10062 0.000001000.00000 61 D15 0.03194 -0.02159 0.000001000.00000 62 D16 0.02916 0.09786 0.000001000.00000 63 D17 -0.01165 0.06864 0.000001000.00000 64 D18 -0.06756 -0.14130 0.000001000.00000 65 D19 0.03639 0.13853 0.000001000.00000 66 D20 -0.00442 0.10932 0.000001000.00000 67 D21 -0.06032 -0.10062 0.000001000.00000 68 D22 -0.00236 0.21525 0.000001000.00000 69 D23 0.04941 0.13988 0.000001000.00000 70 D24 0.09384 0.07433 0.000001000.00000 71 D25 -0.09872 0.08793 0.000001000.00000 72 D26 -0.04696 0.01255 0.000001000.00000 73 D27 -0.00252 -0.05299 0.000001000.00000 74 D28 -0.05324 0.12701 0.000001000.00000 75 D29 -0.00148 0.05163 0.000001000.00000 76 D30 0.04296 -0.01392 0.000001000.00000 77 D31 -0.02269 0.06839 0.000001000.00000 78 D32 -0.02801 0.09353 0.000001000.00000 79 D33 0.07420 -0.15444 0.000001000.00000 80 D34 0.06888 -0.12930 0.000001000.00000 81 D35 0.00515 0.08238 0.000001000.00000 82 D36 -0.00016 0.10752 0.000001000.00000 83 D37 -0.10882 0.22633 0.000001000.00000 84 D38 0.00056 -0.07556 0.000001000.00000 85 D39 -0.08049 0.24425 0.000001000.00000 86 D40 -0.10234 0.19895 0.000001000.00000 87 D41 0.00704 -0.10294 0.000001000.00000 88 D42 -0.07401 0.21687 0.000001000.00000 RFO step: Lambda0=8.131621403D-03 Lambda=-3.90335073D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.05085150 RMS(Int)= 0.00787732 Iteration 2 RMS(Cart)= 0.01181218 RMS(Int)= 0.00053283 Iteration 3 RMS(Cart)= 0.00002411 RMS(Int)= 0.00053256 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62801 0.00964 0.00000 -0.02464 -0.02468 2.60334 R2 5.97476 -0.00039 0.00000 -0.01003 -0.00984 5.96492 R3 2.02619 0.00007 0.00000 -0.00011 -0.00011 2.02608 R4 2.02504 -0.00111 0.00000 0.00061 0.00061 2.02565 R5 2.64468 -0.01678 0.00000 -0.00126 -0.00116 2.64352 R6 2.03516 -0.00017 0.00000 -0.00033 -0.00033 2.03482 R7 7.20101 -0.03718 0.00000 -0.27542 -0.27563 6.92538 R8 2.02900 -0.00025 0.00000 -0.00071 -0.00071 2.02829 R9 2.02060 0.00018 0.00000 0.00034 0.00034 2.02094 R10 2.64504 0.01107 0.00000 -0.01775 -0.01766 2.62738 R11 2.02859 -0.00078 0.00000 -0.00141 -0.00141 2.02718 R12 2.03061 0.00019 0.00000 -0.00099 -0.00099 2.02962 R13 2.60958 -0.01751 0.00000 0.00553 0.00550 2.61508 R14 2.03641 0.00010 0.00000 -0.00033 -0.00033 2.03608 R15 2.01949 0.00013 0.00000 0.00165 0.00165 2.02114 R16 2.02848 -0.00015 0.00000 -0.00062 -0.00062 2.02786 A1 1.08061 0.00273 0.00000 -0.05132 -0.05054 1.03007 A2 2.12652 -0.00231 0.00000 0.01451 0.01477 2.14130 A3 2.13124 -0.00099 0.00000 -0.01646 -0.01616 2.11508 A4 2.37486 -0.00237 0.00000 0.02010 0.01970 2.39456 A5 1.53292 0.00540 0.00000 0.02707 0.02617 1.55909 A6 1.99333 0.00103 0.00000 -0.00016 -0.00076 1.99257 A7 2.20273 -0.00257 0.00000 -0.01514 -0.01459 2.18814 A8 2.06078 -0.00235 0.00000 -0.00153 -0.00182 2.05896 A9 1.98473 0.00590 0.00000 0.01274 0.01236 1.99709 A10 0.89622 -0.00782 0.00000 0.04093 0.04120 0.93741 A11 2.03498 0.00968 0.00000 0.01179 0.01137 2.04635 A12 2.19015 -0.00819 0.00000 -0.01309 -0.01479 2.17536 A13 2.26858 0.00462 0.00000 0.00203 0.00120 2.26979 A14 1.64992 0.00081 0.00000 0.00994 0.01120 1.66113 A15 2.05513 -0.00158 0.00000 -0.00439 -0.00505 2.05009 A16 0.93752 0.00960 0.00000 -0.03157 -0.03129 0.90623 A17 1.75177 -0.00145 0.00000 -0.01022 -0.01023 1.74155 A18 2.41807 -0.00623 0.00000 -0.01102 -0.01069 2.40739 A19 2.09888 0.00143 0.00000 0.01095 0.00976 2.10865 A20 2.02993 -0.00547 0.00000 0.01448 0.01409 2.04401 A21 2.01403 0.00401 0.00000 0.00980 0.00907 2.02310 A22 2.22808 -0.00714 0.00000 -0.01149 -0.01197 2.21611 A23 2.03046 0.00225 0.00000 0.00287 0.00313 2.03359 A24 2.01670 0.00484 0.00000 0.00651 0.00659 2.02329 A25 1.07165 -0.01019 0.00000 -0.01084 -0.01042 1.06123 A26 1.52614 0.00354 0.00000 0.05362 0.05376 1.57989 A27 2.35147 0.00440 0.00000 0.01862 0.01780 2.36927 A28 2.15297 -0.00632 0.00000 -0.01660 -0.01782 2.13514 A29 2.06705 0.00880 0.00000 0.00791 0.00734 2.07439 A30 2.04118 -0.00266 0.00000 -0.01073 -0.01304 2.02814 D1 1.04647 0.00505 0.00000 -0.06671 -0.06686 0.97961 D2 -1.79541 -0.00004 0.00000 -0.05254 -0.05272 -1.84813 D3 -2.98499 0.00365 0.00000 -0.06425 -0.06421 -3.04920 D4 0.45631 -0.00143 0.00000 -0.05009 -0.05008 0.40624 D5 -0.12851 -0.00607 0.00000 -0.07343 -0.07355 -0.20206 D6 -2.97039 -0.01116 0.00000 -0.05927 -0.05941 -3.02980 D7 -3.08865 -0.00188 0.00000 -0.02267 -0.02262 -3.11127 D8 0.91454 0.00337 0.00000 0.03304 0.03349 0.94803 D9 -1.29269 0.00031 0.00000 -0.02708 -0.02739 -1.32008 D10 1.31068 -0.00154 0.00000 0.00781 0.00797 1.31865 D11 -0.96932 0.00370 0.00000 0.06351 0.06408 -0.90524 D12 3.10664 0.00065 0.00000 0.00339 0.00319 3.10983 D13 -0.84507 -0.00823 0.00000 -0.03787 -0.03803 -0.88309 D14 -3.12507 -0.00299 0.00000 0.01783 0.01809 -3.10698 D15 0.95089 -0.00604 0.00000 -0.04229 -0.04280 0.90809 D16 -0.84600 -0.00288 0.00000 -0.01596 -0.01534 -0.86134 D17 -2.96327 -0.00193 0.00000 -0.01519 -0.01546 -2.97872 D18 0.26267 -0.00058 0.00000 0.06670 0.06640 0.32907 D19 2.00707 0.00086 0.00000 -0.03147 -0.03095 1.97612 D20 -0.11020 0.00181 0.00000 -0.03070 -0.03106 -0.14126 D21 3.11574 0.00317 0.00000 0.05119 0.05079 -3.11665 D22 -3.00046 -0.00392 0.00000 -0.06420 -0.06359 -3.06405 D23 -0.90475 -0.00311 0.00000 -0.03607 -0.03543 -0.94018 D24 1.71261 -0.01019 0.00000 -0.06086 -0.06034 1.65227 D25 -1.35207 0.00108 0.00000 -0.01614 -0.01609 -1.36815 D26 0.74364 0.00190 0.00000 0.01198 0.01207 0.75571 D27 -2.92218 -0.00518 0.00000 -0.01280 -0.01284 -2.93502 D28 0.96111 0.00363 0.00000 -0.00923 -0.00931 0.95180 D29 3.05682 0.00445 0.00000 0.01889 0.01885 3.07567 D30 -0.60900 -0.00263 0.00000 -0.00589 -0.00606 -0.61506 D31 0.89571 0.00481 0.00000 -0.01143 -0.01198 0.88373 D32 -2.10380 0.00467 0.00000 0.00662 0.00603 -2.09777 D33 -0.50450 0.00119 0.00000 0.03516 0.03514 -0.46937 D34 2.77917 0.00106 0.00000 0.05321 0.05315 2.83232 D35 -3.07674 0.00003 0.00000 -0.03293 -0.03329 -3.11004 D36 0.20693 -0.00010 0.00000 -0.01488 -0.01528 0.19165 D37 -0.91669 0.00065 0.00000 -0.01993 -0.02047 -0.93716 D38 0.22092 0.00173 0.00000 0.06498 0.06431 0.28523 D39 3.13165 0.00054 0.00000 -0.03673 -0.03663 3.09501 D40 2.08377 0.00061 0.00000 -0.03809 -0.03862 2.04515 D41 -3.06180 0.00169 0.00000 0.04682 0.04616 -3.01564 D42 -0.15107 0.00050 0.00000 -0.05490 -0.05478 -0.20586 Item Value Threshold Converged? Maximum Force 0.037176 0.000450 NO RMS Force 0.006467 0.000300 NO Maximum Displacement 0.204497 0.001800 NO RMS Displacement 0.059960 0.001200 NO Predicted change in Energy=-1.304998D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264507 -1.000903 -0.053641 2 6 0 -1.402307 0.295151 -0.499854 3 6 0 -0.612393 0.901663 -1.482237 4 6 0 0.600082 -0.970841 1.425349 5 6 0 1.347484 -0.283622 0.475511 6 6 0 1.158071 1.019889 0.051254 7 1 0 -1.945718 -1.449140 0.642458 8 1 0 -1.956135 0.984578 0.114496 9 1 0 2.059675 -0.863578 -0.087804 10 1 0 0.563495 1.719392 0.599969 11 1 0 1.842618 1.436907 -0.662210 12 1 0 -0.640491 -1.702550 -0.570679 13 1 0 -0.729160 1.959306 -1.622889 14 1 0 -0.014631 0.372541 -2.193857 15 1 0 0.087985 -0.444717 2.207470 16 1 0 0.905932 -1.974076 1.656665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377626 0.000000 3 C 2.466962 1.398892 0.000000 4 C 2.380127 3.052655 3.664755 0.000000 5 C 2.759890 2.974503 3.013104 1.390350 0.000000 6 C 3.156499 2.717443 2.345232 2.482437 1.383839 7 H 1.072156 2.154698 3.437785 2.706065 3.497354 8 H 2.109207 1.076782 2.088558 3.475089 3.557044 9 H 3.327192 3.673929 3.492917 2.105124 1.077446 10 H 3.341976 2.665042 2.527246 2.814239 2.154575 11 H 3.995936 3.443763 2.643106 3.420387 2.121270 12 H 1.071930 2.139203 2.759286 2.461411 2.657050 13 H 3.392931 2.117486 1.073325 4.432201 3.707622 14 H 2.833560 2.191182 1.069436 3.909117 3.067805 15 H 2.692805 3.177732 3.989638 1.072736 2.147550 16 H 2.929678 3.889465 4.519723 1.074027 2.108964 6 7 8 9 10 6 C 0.000000 7 H 4.009879 0.000000 8 H 3.115048 2.490348 0.000000 9 H 2.092767 4.113312 4.425306 0.000000 10 H 1.069539 4.041974 2.669114 3.063221 0.000000 11 H 1.073099 4.937906 3.903639 2.381027 1.819080 12 H 3.321640 1.799871 3.069371 2.868438 3.811783 13 H 2.692007 4.269581 2.339673 4.254734 2.582560 14 H 2.614347 3.884881 3.077746 3.204090 3.154948 15 H 2.817698 2.755735 3.256049 3.054715 2.737433 16 H 3.406574 3.071821 4.395833 2.368016 3.856887 11 12 13 14 15 11 H 0.000000 12 H 4.003798 0.000000 13 H 2.794611 3.811063 0.000000 14 H 2.632145 2.707842 1.831497 0.000000 15 H 3.854129 3.135432 4.595510 4.477736 0.000000 16 H 4.229583 2.725107 5.375919 4.602235 1.819715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453817 -1.511937 -0.234762 2 6 0 -1.337273 -0.602787 0.304500 3 6 0 -1.698660 0.617512 -0.276164 4 6 0 1.713546 -0.630786 0.202406 5 6 0 1.314389 0.606390 -0.290687 6 6 0 0.408741 1.479422 0.286051 7 1 0 -0.269715 -2.471832 0.205950 8 1 0 -1.564780 -0.681160 1.354051 9 1 0 1.635867 0.852757 -1.289107 10 1 0 0.107981 1.398271 1.309219 11 1 0 0.227595 2.425187 -0.187506 12 1 0 -0.112392 -1.420947 -1.246781 13 1 0 -2.276673 1.294824 0.323147 14 1 0 -1.568148 0.861440 -1.309198 15 1 0 1.685973 -0.837909 1.254595 16 1 0 2.452742 -1.167513 -0.362435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6460929 3.2700817 2.1772055 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5837570473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001926 0.001634 -0.004693 Ang= 0.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724240. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.589997823 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011877433 -0.008882432 0.006533083 2 6 0.008714622 0.000862782 -0.006006183 3 6 0.013010416 -0.008317788 0.042958963 4 6 0.001143563 0.022730716 -0.018524370 5 6 0.003670747 0.003923718 0.003886968 6 6 -0.007165481 -0.004160580 -0.011568704 7 1 -0.001534761 0.004028146 0.001309727 8 1 -0.008298864 -0.003681181 -0.003199801 9 1 -0.000996959 -0.000892200 -0.000497020 10 1 0.004013346 0.000343029 0.005218243 11 1 0.001685052 0.002348834 0.002480279 12 1 -0.009049878 -0.000182849 -0.009448444 13 1 0.000302657 -0.000800398 -0.005996253 14 1 -0.005479459 -0.004058170 -0.002139976 15 1 -0.003626002 -0.000006255 -0.003024916 16 1 -0.008266433 -0.003255372 -0.001981596 ------------------------------------------------------------------- Cartesian Forces: Max 0.042958963 RMS 0.009246664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030767834 RMS 0.004312222 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10599 0.00993 0.01210 0.01754 0.01905 Eigenvalues --- 0.02126 0.02363 0.02527 0.02763 0.03000 Eigenvalues --- 0.03166 0.03425 0.03874 0.04454 0.05775 Eigenvalues --- 0.07671 0.08792 0.09989 0.10161 0.11572 Eigenvalues --- 0.12259 0.12808 0.13429 0.13894 0.15318 Eigenvalues --- 0.15928 0.19734 0.22263 0.36029 0.36032 Eigenvalues --- 0.36041 0.36052 0.36057 0.36059 0.36060 Eigenvalues --- 0.36079 0.36370 0.36371 0.38319 0.40444 Eigenvalues --- 0.43918 0.468801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A10 D39 D3 D42 1 0.26333 -0.24522 0.23953 0.22568 0.22490 D37 D22 D1 D40 A25 1 0.21669 0.20955 0.20488 0.20206 -0.17765 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02867 0.14412 -0.00184 -0.10599 2 R2 -0.61723 0.02620 -0.00271 0.00993 3 R3 0.00205 0.00111 -0.03005 0.01210 4 R4 0.00177 -0.00456 -0.00492 0.01754 5 R5 -0.03174 -0.10968 0.00286 0.01905 6 R6 0.00001 -0.00109 -0.00334 0.02126 7 R7 0.66865 -0.06581 -0.00482 0.02363 8 R8 -0.00155 -0.00079 0.00056 0.02527 9 R9 -0.00110 0.00075 0.01033 0.02763 10 R10 -0.03072 0.11597 -0.00661 0.03000 11 R11 -0.00122 -0.00056 0.00213 0.03166 12 R12 -0.00158 0.00338 0.00344 0.03425 13 R13 0.02819 -0.15251 -0.00098 0.03874 14 R14 -0.00002 0.00124 -0.01403 0.04454 15 R15 0.00186 -0.00439 -0.00092 0.05775 16 R16 0.00202 -0.00133 0.00293 0.07671 17 A1 0.08054 0.16885 -0.00234 0.08792 18 A2 -0.00175 -0.09784 0.00202 0.09989 19 A3 0.00053 0.04855 0.00061 0.10161 20 A4 -0.04493 -0.05022 -0.00428 0.11572 21 A5 0.02125 0.02773 -0.00067 0.12259 22 A6 -0.01635 0.00840 -0.00113 0.12808 23 A7 -0.01372 0.01974 -0.00328 0.13429 24 A8 0.00064 -0.01601 0.00048 0.13894 25 A9 0.01430 0.00830 0.00317 0.15318 26 A10 -0.07788 -0.24522 -0.00011 0.15928 27 A11 -0.00849 0.06453 -0.00926 0.19734 28 A12 0.00277 -0.03536 -0.00852 0.22263 29 A13 0.03524 0.06334 0.00001 0.36029 30 A14 -0.00842 -0.02421 -0.00006 0.36032 31 A15 0.01396 0.00523 0.00095 0.36041 32 A16 -0.07595 0.26333 0.00027 0.36052 33 A17 -0.01817 0.02049 0.00014 0.36057 34 A18 0.02665 -0.03983 -0.00025 0.36059 35 A19 0.01235 0.00731 -0.00022 0.36060 36 A20 0.00481 -0.12042 -0.00024 0.36079 37 A21 0.01215 -0.00136 0.00011 0.36370 38 A22 -0.01903 -0.04863 0.00012 0.36371 39 A23 0.01847 0.00720 -0.00414 0.38319 40 A24 0.00092 0.03935 0.00423 0.40444 41 A25 0.07841 -0.17765 -0.00277 0.43918 42 A26 0.02279 -0.11173 0.00534 0.46880 43 A27 -0.04253 0.03852 0.000001000.00000 44 A28 -0.00341 -0.00314 0.000001000.00000 45 A29 0.00056 0.08230 0.000001000.00000 46 A30 -0.01731 0.01522 0.000001000.00000 47 D1 0.10218 0.20488 0.000001000.00000 48 D2 0.09469 0.15678 0.000001000.00000 49 D3 0.07532 0.22568 0.000001000.00000 50 D4 0.06783 0.17758 0.000001000.00000 51 D5 -0.00117 0.05555 0.000001000.00000 52 D6 -0.00866 0.00745 0.000001000.00000 53 D7 0.00001 0.09710 0.000001000.00000 54 D8 0.05267 -0.05081 0.000001000.00000 55 D9 0.08808 0.04054 0.000001000.00000 56 D10 -0.08789 0.06820 0.000001000.00000 57 D11 -0.03523 -0.07971 0.000001000.00000 58 D12 0.00018 0.01164 0.000001000.00000 59 D13 -0.05415 0.05627 0.000001000.00000 60 D14 -0.00149 -0.09165 0.000001000.00000 61 D15 0.03392 -0.00030 0.000001000.00000 62 D16 0.02818 0.09265 0.000001000.00000 63 D17 -0.00837 0.08696 0.000001000.00000 64 D18 -0.06922 -0.16324 0.000001000.00000 65 D19 0.03349 0.13531 0.000001000.00000 66 D20 -0.00306 0.12962 0.000001000.00000 67 D21 -0.06390 -0.12058 0.000001000.00000 68 D22 -0.00358 0.20955 0.000001000.00000 69 D23 0.04863 0.12838 0.000001000.00000 70 D24 0.09370 0.08882 0.000001000.00000 71 D25 -0.09705 0.07797 0.000001000.00000 72 D26 -0.04484 -0.00320 0.000001000.00000 73 D27 0.00022 -0.04276 0.000001000.00000 74 D28 -0.05334 0.11380 0.000001000.00000 75 D29 -0.00113 0.03263 0.000001000.00000 76 D30 0.04393 -0.00693 0.000001000.00000 77 D31 -0.02645 0.08165 0.000001000.00000 78 D32 -0.02973 0.09385 0.000001000.00000 79 D33 0.07178 -0.14862 0.000001000.00000 80 D34 0.06851 -0.13642 0.000001000.00000 81 D35 0.00493 0.10114 0.000001000.00000 82 D36 0.00166 0.11335 0.000001000.00000 83 D37 -0.10460 0.21669 0.000001000.00000 84 D38 -0.00018 -0.09756 0.000001000.00000 85 D39 -0.07464 0.23953 0.000001000.00000 86 D40 -0.09993 0.20206 0.000001000.00000 87 D41 0.00448 -0.11220 0.000001000.00000 88 D42 -0.06997 0.22490 0.000001000.00000 RFO step: Lambda0=3.198994638D-05 Lambda=-2.98206384D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.03755085 RMS(Int)= 0.00878604 Iteration 2 RMS(Cart)= 0.01382713 RMS(Int)= 0.00025783 Iteration 3 RMS(Cart)= 0.00003265 RMS(Int)= 0.00025680 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60334 0.00153 0.00000 -0.00456 -0.00452 2.59882 R2 5.96492 0.00037 0.00000 0.00326 0.00331 5.96823 R3 2.02608 0.00014 0.00000 0.00034 0.00034 2.02642 R4 2.02565 -0.00059 0.00000 0.00028 0.00028 2.02593 R5 2.64352 -0.00552 0.00000 -0.00900 -0.00925 2.63428 R6 2.03482 0.00009 0.00000 0.00013 0.00013 2.03495 R7 6.92538 -0.03077 0.00000 -0.28545 -0.28534 6.64004 R8 2.02829 -0.00004 0.00000 -0.00050 -0.00050 2.02779 R9 2.02094 0.00037 0.00000 0.00132 0.00132 2.02226 R10 2.62738 0.00118 0.00000 -0.00576 -0.00599 2.62139 R11 2.02718 -0.00048 0.00000 -0.00126 -0.00126 2.02592 R12 2.02962 0.00026 0.00000 0.00022 0.00022 2.02984 R13 2.61508 -0.00288 0.00000 -0.00045 -0.00040 2.61467 R14 2.03608 0.00008 0.00000 0.00006 0.00006 2.03614 R15 2.02114 0.00067 0.00000 0.00249 0.00249 2.02362 R16 2.02786 0.00034 0.00000 0.00055 0.00055 2.02841 A1 1.03007 -0.00200 0.00000 -0.02731 -0.02689 1.00318 A2 2.14130 0.00003 0.00000 -0.00202 -0.00190 2.13940 A3 2.11508 -0.00145 0.00000 -0.01031 -0.01027 2.10481 A4 2.39456 0.00038 0.00000 0.01532 0.01499 2.40955 A5 1.55909 0.00363 0.00000 0.03568 0.03486 1.59395 A6 1.99257 0.00031 0.00000 0.00109 0.00002 1.99260 A7 2.18814 -0.00405 0.00000 -0.02193 -0.02198 2.16617 A8 2.05896 0.00011 0.00000 0.00266 0.00275 2.06171 A9 1.99709 0.00443 0.00000 0.01874 0.01869 2.01578 A10 0.93741 0.00000 0.00000 0.00524 0.00480 0.94222 A11 2.04635 0.00483 0.00000 0.01826 0.01803 2.06438 A12 2.17536 -0.00493 0.00000 -0.02305 -0.02342 2.15194 A13 2.26979 0.00288 0.00000 0.02419 0.02395 2.29374 A14 1.66113 -0.00012 0.00000 0.00118 0.00156 1.66268 A15 2.05009 -0.00074 0.00000 -0.00255 -0.00309 2.04699 A16 0.90623 0.00300 0.00000 0.01955 0.01945 0.92568 A17 1.74155 -0.00198 0.00000 -0.00719 -0.00712 1.73443 A18 2.40739 -0.00274 0.00000 -0.01265 -0.01312 2.39426 A19 2.10865 0.00014 0.00000 -0.00096 -0.00106 2.10759 A20 2.04401 -0.00084 0.00000 0.00324 0.00369 2.04771 A21 2.02310 0.00214 0.00000 0.00311 0.00279 2.02589 A22 2.21611 -0.00560 0.00000 -0.02413 -0.02453 2.19158 A23 2.03359 0.00199 0.00000 0.00580 0.00583 2.03942 A24 2.02329 0.00348 0.00000 0.01502 0.01510 2.03839 A25 1.06123 -0.00349 0.00000 -0.02663 -0.02629 1.03494 A26 1.57989 0.00241 0.00000 0.01546 0.01498 1.59487 A27 2.36927 0.00250 0.00000 0.02195 0.02191 2.39118 A28 2.13514 -0.00355 0.00000 -0.01219 -0.01211 2.12303 A29 2.07439 0.00401 0.00000 0.01603 0.01615 2.09053 A30 2.02814 -0.00160 0.00000 -0.01003 -0.01039 2.01776 D1 0.97961 -0.00050 0.00000 -0.02009 -0.02057 0.95904 D2 -1.84813 -0.00322 0.00000 -0.02165 -0.02207 -1.87020 D3 -3.04920 -0.00073 0.00000 -0.01023 -0.01038 -3.05958 D4 0.40624 -0.00345 0.00000 -0.01179 -0.01188 0.39436 D5 -0.20206 -0.00534 0.00000 -0.05732 -0.05731 -0.25937 D6 -3.02980 -0.00806 0.00000 -0.05888 -0.05880 -3.08861 D7 -3.11127 -0.00214 0.00000 -0.00632 -0.00636 -3.11763 D8 0.94803 0.00241 0.00000 0.00823 0.00824 0.95627 D9 -1.32008 -0.00032 0.00000 -0.01489 -0.01504 -1.33512 D10 1.31865 -0.00016 0.00000 0.02744 0.02770 1.34635 D11 -0.90524 0.00439 0.00000 0.04199 0.04230 -0.86294 D12 3.10983 0.00166 0.00000 0.01887 0.01902 3.12886 D13 -0.88309 -0.00579 0.00000 -0.03364 -0.03385 -0.91694 D14 -3.10698 -0.00124 0.00000 -0.01909 -0.01925 -3.12623 D15 0.90809 -0.00397 0.00000 -0.04221 -0.04253 0.86557 D16 -0.86134 -0.00297 0.00000 -0.00195 -0.00188 -0.86322 D17 -2.97872 -0.00393 0.00000 -0.02303 -0.02299 -3.00171 D18 0.32907 0.00208 0.00000 0.02999 0.02973 0.35880 D19 1.97612 -0.00095 0.00000 -0.00267 -0.00270 1.97343 D20 -0.14126 -0.00191 0.00000 -0.02375 -0.02381 -0.16507 D21 -3.11665 0.00411 0.00000 0.02927 0.02891 -3.08774 D22 -3.06405 -0.00346 0.00000 0.00407 0.00404 -3.06001 D23 -0.94018 -0.00251 0.00000 0.00317 0.00300 -0.93718 D24 1.65227 -0.00754 0.00000 -0.03309 -0.03302 1.61925 D25 -1.36815 0.00173 0.00000 0.01920 0.01916 -1.34900 D26 0.75571 0.00268 0.00000 0.01830 0.01812 0.77383 D27 -2.93502 -0.00235 0.00000 -0.01796 -0.01790 -2.95292 D28 0.95180 0.00301 0.00000 0.03850 0.03869 0.99050 D29 3.07567 0.00397 0.00000 0.03761 0.03766 3.11333 D30 -0.61506 -0.00106 0.00000 0.00135 0.00164 -0.61343 D31 0.88373 0.00079 0.00000 -0.00909 -0.00884 0.87489 D32 -2.09777 0.00146 0.00000 0.01505 0.01522 -2.08255 D33 -0.46937 0.00153 0.00000 -0.01459 -0.01438 -0.48375 D34 2.83232 0.00219 0.00000 0.00955 0.00967 2.84200 D35 -3.11004 -0.00220 0.00000 -0.02718 -0.02714 -3.13717 D36 0.19165 -0.00154 0.00000 -0.00304 -0.00308 0.18857 D37 -0.93716 -0.00020 0.00000 0.03592 0.03612 -0.90104 D38 0.28523 0.00314 0.00000 0.04493 0.04503 0.33026 D39 3.09501 -0.00114 0.00000 0.02137 0.02148 3.11650 D40 2.04515 -0.00098 0.00000 0.01120 0.01135 2.05650 D41 -3.01564 0.00236 0.00000 0.02021 0.02026 -2.99538 D42 -0.20586 -0.00192 0.00000 -0.00335 -0.00330 -0.20915 Item Value Threshold Converged? Maximum Force 0.030768 0.000450 NO RMS Force 0.004312 0.000300 NO Maximum Displacement 0.162212 0.001800 NO RMS Displacement 0.050339 0.001200 NO Predicted change in Energy=-1.180687D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238236 -1.020001 -0.029662 2 6 0 -1.373480 0.280651 -0.455439 3 6 0 -0.566259 0.873852 -1.424841 4 6 0 0.553432 -0.937039 1.370416 5 6 0 1.336627 -0.263673 0.444429 6 6 0 1.151172 1.044302 0.033055 7 1 0 -1.918331 -1.474174 0.663953 8 1 0 -1.930291 0.962538 0.164721 9 1 0 2.043344 -0.853390 -0.115697 10 1 0 0.571524 1.737209 0.608051 11 1 0 1.829425 1.481861 -0.674533 12 1 0 -0.651668 -1.719855 -0.591351 13 1 0 -0.666353 1.928805 -1.593713 14 1 0 0.002382 0.314618 -2.138347 15 1 0 0.036619 -0.402884 2.143018 16 1 0 0.820093 -1.952821 1.595942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375235 0.000000 3 C 2.446376 1.393999 0.000000 4 C 2.275340 2.920531 3.513758 0.000000 5 C 2.725200 2.907014 2.899846 1.387180 0.000000 6 C 3.158251 2.682472 2.259222 2.464049 1.383626 7 H 1.072336 2.151583 3.421167 2.626255 3.479692 8 H 2.108835 1.076851 2.096462 3.351264 3.500655 9 H 3.286933 3.616096 3.392234 2.106031 1.077476 10 H 3.359184 2.652473 2.484469 2.780851 2.148415 11 H 4.010700 3.427755 2.583010 3.414828 2.131154 12 H 1.072079 2.131081 2.725677 2.431789 2.673317 13 H 3.386556 2.124172 1.073062 4.299650 3.601793 14 H 2.786914 2.174012 1.070134 3.765862 2.964011 15 H 2.593574 3.034399 3.837073 1.072069 2.143503 16 H 2.783785 3.742769 4.363162 1.074143 2.108556 6 7 8 9 10 6 C 0.000000 7 H 4.020274 0.000000 8 H 3.085358 2.487356 0.000000 9 H 2.102221 4.085106 4.377899 0.000000 10 H 1.070856 4.063925 2.656263 3.066149 0.000000 11 H 1.073390 4.957355 3.887095 2.410696 1.814536 12 H 3.358672 1.800162 3.066228 2.870557 3.858245 13 H 2.594632 4.271390 2.371349 4.155429 2.533142 14 H 2.562644 3.839505 3.075573 3.101754 3.144899 15 H 2.790791 2.675281 3.105925 3.054782 2.687423 16 H 3.396318 2.932008 4.255858 2.373773 3.828060 11 12 13 14 15 11 H 0.000000 12 H 4.051386 0.000000 13 H 2.696953 3.783869 0.000000 14 H 2.615969 2.638192 1.830146 0.000000 15 H 3.834711 3.112062 4.460280 4.341205 0.000000 16 H 4.239204 2.646622 5.239317 4.444642 1.820832 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424227 -1.515902 -0.234067 2 6 0 -1.292561 -0.599599 0.311511 3 6 0 -1.618757 0.618455 -0.282772 4 6 0 1.626047 -0.635753 0.211902 5 6 0 1.281052 0.608986 -0.293934 6 6 0 0.386196 1.492442 0.283265 7 1 0 -0.246675 -2.476977 0.207196 8 1 0 -1.521892 -0.679646 1.360610 9 1 0 1.611967 0.836750 -1.293722 10 1 0 0.108390 1.416973 1.314701 11 1 0 0.204840 2.444755 -0.177580 12 1 0 -0.130580 -1.444185 -1.262648 13 1 0 -2.202667 1.319502 0.282069 14 1 0 -1.489545 0.816167 -1.326516 15 1 0 1.578818 -0.831937 1.264809 16 1 0 2.340851 -1.213181 -0.344349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5987181 3.5199717 2.2790565 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3248373448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002594 0.002641 0.000939 Ang= 0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724259. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601472651 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013369739 -0.010243989 0.008357015 2 6 0.002234508 0.003351350 -0.008923314 3 6 0.011618876 -0.005634421 0.037014960 4 6 -0.001980626 0.016042417 -0.016843187 5 6 0.008197543 0.005816229 0.004586020 6 6 -0.007643386 -0.005126937 -0.010511208 7 1 -0.001659190 0.003529574 0.001237341 8 1 -0.006569962 -0.002815503 -0.003103567 9 1 -0.001165600 -0.000032301 -0.000808304 10 1 0.004146789 0.000084173 0.004580329 11 1 0.002343404 0.000897681 0.002379564 12 1 -0.008308334 -0.000484564 -0.008145317 13 1 -0.001057029 -0.000848445 -0.005625484 14 1 -0.004713214 -0.002540717 -0.002211985 15 1 -0.002050483 0.000128498 -0.001365310 16 1 -0.006763034 -0.002123049 -0.000617555 ------------------------------------------------------------------- Cartesian Forces: Max 0.037014960 RMS 0.008212600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022371233 RMS 0.003482722 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10650 0.00883 0.01105 0.01708 0.01940 Eigenvalues --- 0.02088 0.02438 0.02510 0.02792 0.03054 Eigenvalues --- 0.03187 0.03380 0.03986 0.05057 0.05809 Eigenvalues --- 0.07874 0.08816 0.09902 0.10142 0.11543 Eigenvalues --- 0.12275 0.12819 0.13428 0.14076 0.15310 Eigenvalues --- 0.15876 0.19675 0.22258 0.36030 0.36032 Eigenvalues --- 0.36042 0.36053 0.36057 0.36059 0.36060 Eigenvalues --- 0.36080 0.36370 0.36372 0.38281 0.40593 Eigenvalues --- 0.43731 0.468851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A10 D39 D37 D3 1 0.26636 -0.24321 0.24272 0.22409 0.22391 D42 D1 D22 D40 A25 1 0.22343 0.20571 0.20517 0.20480 -0.17768 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02688 0.14313 0.00245 -0.10650 2 R2 -0.62180 0.02816 -0.01581 0.00883 3 R3 0.00190 0.00119 -0.01663 0.01105 4 R4 0.00161 -0.00443 -0.00060 0.01708 5 R5 -0.03013 -0.11008 0.00296 0.01940 6 R6 0.00000 -0.00111 -0.00142 0.02088 7 R7 0.66560 -0.10660 -0.00332 0.02438 8 R8 -0.00165 -0.00083 -0.00061 0.02510 9 R9 -0.00130 0.00088 0.00554 0.02792 10 R10 -0.02899 0.11499 0.00682 0.03054 11 R11 -0.00133 -0.00066 0.00327 0.03187 12 R12 -0.00167 0.00339 0.00083 0.03380 13 R13 0.02627 -0.15221 0.00080 0.03986 14 R14 -0.00001 0.00120 -0.01433 0.05057 15 R15 0.00163 -0.00414 -0.00228 0.05809 16 R16 0.00188 -0.00128 0.00171 0.07874 17 A1 0.07574 0.16378 -0.00201 0.08816 18 A2 -0.00042 -0.10052 0.00155 0.09902 19 A3 -0.00258 0.04339 -0.00143 0.10142 20 A4 -0.04402 -0.04986 -0.00288 0.11543 21 A5 0.02360 0.03650 -0.00039 0.12275 22 A6 -0.01617 0.00768 -0.00074 0.12819 23 A7 -0.01341 0.01563 -0.00235 0.13428 24 A8 -0.00047 -0.01546 0.00060 0.14076 25 A9 0.01429 0.01174 0.00257 0.15310 26 A10 -0.07822 -0.24321 0.00029 0.15876 27 A11 -0.00677 0.07031 -0.00656 0.19675 28 A12 0.00388 -0.03343 -0.00686 0.22258 29 A13 0.03582 0.06860 0.00019 0.36030 30 A14 -0.01251 -0.02893 0.00005 0.36032 31 A15 0.01440 0.00682 0.00042 0.36042 32 A16 -0.07669 0.26636 0.00042 0.36053 33 A17 -0.01943 0.02035 0.00006 0.36057 34 A18 0.02962 -0.04351 -0.00006 0.36059 35 A19 0.01167 0.00797 -0.00007 0.36060 36 A20 0.00336 -0.11732 0.00013 0.36080 37 A21 0.01301 -0.00148 -0.00004 0.36370 38 A22 -0.01788 -0.04993 -0.00018 0.36372 39 A23 0.01809 0.00713 -0.00400 0.38281 40 A24 -0.00002 0.03963 0.00655 0.40593 41 A25 0.07473 -0.17768 -0.00226 0.43731 42 A26 0.02403 -0.11035 0.00499 0.46885 43 A27 -0.04280 0.04288 0.000001000.00000 44 A28 -0.00500 -0.00332 0.000001000.00000 45 A29 0.00142 0.08519 0.000001000.00000 46 A30 -0.01684 0.01647 0.000001000.00000 47 D1 0.10173 0.20571 0.000001000.00000 48 D2 0.09752 0.15818 0.000001000.00000 49 D3 0.07078 0.22391 0.000001000.00000 50 D4 0.06657 0.17638 0.000001000.00000 51 D5 -0.00070 0.04947 0.000001000.00000 52 D6 -0.00491 0.00194 0.000001000.00000 53 D7 -0.00032 0.09809 0.000001000.00000 54 D8 0.05388 -0.05043 0.000001000.00000 55 D9 0.09040 0.03866 0.000001000.00000 56 D10 -0.09091 0.07287 0.000001000.00000 57 D11 -0.03671 -0.07564 0.000001000.00000 58 D12 -0.00019 0.01345 0.000001000.00000 59 D13 -0.05483 0.05331 0.000001000.00000 60 D14 -0.00063 -0.09520 0.000001000.00000 61 D15 0.03588 -0.00612 0.000001000.00000 62 D16 0.03000 0.09297 0.000001000.00000 63 D17 -0.00458 0.08626 0.000001000.00000 64 D18 -0.06887 -0.15281 0.000001000.00000 65 D19 0.03188 0.13493 0.000001000.00000 66 D20 -0.00271 0.12823 0.000001000.00000 67 D21 -0.06700 -0.11084 0.000001000.00000 68 D22 -0.00193 0.20517 0.000001000.00000 69 D23 0.04889 0.12765 0.000001000.00000 70 D24 0.09472 0.08502 0.000001000.00000 71 D25 -0.09535 0.07470 0.000001000.00000 72 D26 -0.04454 -0.00282 0.000001000.00000 73 D27 0.00129 -0.04545 0.000001000.00000 74 D28 -0.05282 0.11521 0.000001000.00000 75 D29 -0.00201 0.03769 0.000001000.00000 76 D30 0.04382 -0.00493 0.000001000.00000 77 D31 -0.02778 0.07860 0.000001000.00000 78 D32 -0.02936 0.09485 0.000001000.00000 79 D33 0.07037 -0.14947 0.000001000.00000 80 D34 0.06880 -0.13322 0.000001000.00000 81 D35 0.00428 0.09953 0.000001000.00000 82 D36 0.00271 0.11578 0.000001000.00000 83 D37 -0.10307 0.22409 0.000001000.00000 84 D38 0.00048 -0.08629 0.000001000.00000 85 D39 -0.07042 0.24272 0.000001000.00000 86 D40 -0.09979 0.20480 0.000001000.00000 87 D41 0.00376 -0.10558 0.000001000.00000 88 D42 -0.06713 0.22343 0.000001000.00000 RFO step: Lambda0=5.639317049D-05 Lambda=-2.22735375D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.03604050 RMS(Int)= 0.00800557 Iteration 2 RMS(Cart)= 0.01244368 RMS(Int)= 0.00041848 Iteration 3 RMS(Cart)= 0.00002583 RMS(Int)= 0.00041808 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59882 0.00477 0.00000 0.00762 0.00772 2.60654 R2 5.96823 0.00169 0.00000 0.04180 0.04169 6.00992 R3 2.02642 0.00036 0.00000 0.00159 0.00159 2.02802 R4 2.02593 0.00004 0.00000 0.00210 0.00210 2.02804 R5 2.63428 -0.00566 0.00000 -0.00952 -0.00939 2.62488 R6 2.03495 -0.00017 0.00000 -0.00071 -0.00071 2.03425 R7 6.64004 -0.02237 0.00000 -0.27768 -0.27775 6.36228 R8 2.02779 0.00015 0.00000 0.00036 0.00036 2.02816 R9 2.02226 0.00030 0.00000 0.00135 0.00135 2.02361 R10 2.62139 0.00214 0.00000 -0.00403 -0.00390 2.61749 R11 2.02592 0.00007 0.00000 0.00042 0.00042 2.02633 R12 2.02984 0.00020 0.00000 0.00046 0.00046 2.03029 R13 2.61467 -0.00552 0.00000 -0.00647 -0.00637 2.60830 R14 2.03614 -0.00033 0.00000 -0.00140 -0.00140 2.03473 R15 2.02362 0.00027 0.00000 0.00170 0.00170 2.02533 R16 2.02841 0.00028 0.00000 0.00098 0.00098 2.02939 A1 1.00318 0.00053 0.00000 -0.00751 -0.00691 0.99627 A2 2.13940 -0.00129 0.00000 -0.01140 -0.01164 2.12776 A3 2.10481 -0.00069 0.00000 -0.00925 -0.00981 2.09500 A4 2.40955 -0.00002 0.00000 0.01367 0.01322 2.42278 A5 1.59395 0.00240 0.00000 0.03463 0.03411 1.62806 A6 1.99260 0.00052 0.00000 0.00086 -0.00050 1.99209 A7 2.16617 -0.00337 0.00000 -0.01850 -0.01844 2.14772 A8 2.06171 0.00038 0.00000 0.00109 0.00102 2.06272 A9 2.01578 0.00314 0.00000 0.01213 0.01198 2.02776 A10 0.94222 0.00008 0.00000 0.02468 0.02468 0.96689 A11 2.06438 0.00400 0.00000 0.01671 0.01507 2.07945 A12 2.15194 -0.00396 0.00000 -0.02518 -0.02638 2.12556 A13 2.29374 0.00357 0.00000 0.04338 0.04283 2.33656 A14 1.66268 -0.00033 0.00000 0.00065 0.00108 1.66376 A15 2.04699 -0.00112 0.00000 -0.00977 -0.01111 2.03588 A16 0.92568 0.00419 0.00000 0.03515 0.03552 0.96120 A17 1.73443 -0.00175 0.00000 -0.01178 -0.01214 1.72229 A18 2.39426 -0.00195 0.00000 -0.00754 -0.00811 2.38615 A19 2.10759 0.00051 0.00000 0.00392 0.00389 2.11148 A20 2.04771 -0.00148 0.00000 0.00104 0.00127 2.04897 A21 2.02589 0.00137 0.00000 -0.00348 -0.00375 2.02213 A22 2.19158 -0.00490 0.00000 -0.02713 -0.02729 2.16428 A23 2.03942 0.00230 0.00000 0.01065 0.01017 2.04959 A24 2.03839 0.00232 0.00000 0.00882 0.00832 2.04672 A25 1.03494 -0.00250 0.00000 -0.01431 -0.01389 1.02105 A26 1.59487 0.00155 0.00000 0.02245 0.02196 1.61683 A27 2.39118 0.00265 0.00000 0.03082 0.03037 2.42155 A28 2.12303 -0.00282 0.00000 -0.01891 -0.01915 2.10388 A29 2.09053 0.00276 0.00000 0.00715 0.00700 2.09754 A30 2.01776 -0.00114 0.00000 -0.00808 -0.00944 2.00831 D1 0.95904 -0.00143 0.00000 -0.05563 -0.05564 0.90341 D2 -1.87020 -0.00261 0.00000 -0.03768 -0.03782 -1.90802 D3 -3.05958 -0.00091 0.00000 -0.03777 -0.03785 -3.09744 D4 0.39436 -0.00209 0.00000 -0.01983 -0.02003 0.37433 D5 -0.25937 -0.00602 0.00000 -0.10825 -0.10802 -0.36738 D6 -3.08861 -0.00720 0.00000 -0.09030 -0.09020 3.10438 D7 -3.11763 -0.00148 0.00000 0.00090 0.00094 -3.11669 D8 0.95627 0.00209 0.00000 0.03454 0.03486 0.99113 D9 -1.33512 -0.00073 0.00000 -0.01377 -0.01397 -1.34909 D10 1.34635 -0.00002 0.00000 0.03103 0.03122 1.37757 D11 -0.86294 0.00355 0.00000 0.06467 0.06514 -0.79780 D12 3.12886 0.00073 0.00000 0.01636 0.01631 -3.13802 D13 -0.91694 -0.00443 0.00000 -0.03425 -0.03442 -0.95136 D14 -3.12623 -0.00086 0.00000 -0.00061 -0.00050 -3.12673 D15 0.86557 -0.00368 0.00000 -0.04891 -0.04934 0.81623 D16 -0.86322 -0.00072 0.00000 0.02645 0.02681 -0.83641 D17 -3.00171 -0.00311 0.00000 -0.02333 -0.02348 -3.02520 D18 0.35880 0.00286 0.00000 0.07673 0.07630 0.43511 D19 1.97343 0.00002 0.00000 0.00732 0.00768 1.98111 D20 -0.16507 -0.00237 0.00000 -0.04247 -0.04261 -0.20768 D21 -3.08774 0.00360 0.00000 0.05760 0.05718 -3.03056 D22 -3.06001 -0.00291 0.00000 -0.00815 -0.00841 -3.06842 D23 -0.93718 -0.00202 0.00000 -0.00339 -0.00364 -0.94082 D24 1.61925 -0.00631 0.00000 -0.05234 -0.05252 1.56673 D25 -1.34900 0.00084 0.00000 0.00936 0.00948 -1.33952 D26 0.77383 0.00173 0.00000 0.01412 0.01425 0.78808 D27 -2.95292 -0.00255 0.00000 -0.03482 -0.03463 -2.98755 D28 0.99050 0.00206 0.00000 0.03661 0.03672 1.02722 D29 3.11333 0.00295 0.00000 0.04137 0.04149 -3.12837 D30 -0.61343 -0.00134 0.00000 -0.00757 -0.00739 -0.62081 D31 0.87489 0.00000 0.00000 -0.02686 -0.02702 0.84787 D32 -2.08255 0.00154 0.00000 0.02249 0.02231 -2.06024 D33 -0.48375 -0.00020 0.00000 -0.03312 -0.03317 -0.51692 D34 2.84200 0.00134 0.00000 0.01624 0.01616 2.85815 D35 -3.13717 -0.00146 0.00000 -0.03541 -0.03527 3.11074 D36 0.18857 0.00009 0.00000 0.01394 0.01406 0.20263 D37 -0.90104 0.00132 0.00000 0.05755 0.05746 -0.84358 D38 0.33026 0.00381 0.00000 0.09373 0.09341 0.42367 D39 3.11650 -0.00039 0.00000 0.02658 0.02670 -3.13999 D40 2.05650 -0.00022 0.00000 0.00839 0.00839 2.06488 D41 -2.99538 0.00227 0.00000 0.04458 0.04434 -2.95105 D42 -0.20915 -0.00193 0.00000 -0.02257 -0.02237 -0.23152 Item Value Threshold Converged? Maximum Force 0.022371 0.000450 NO RMS Force 0.003483 0.000300 NO Maximum Displacement 0.137826 0.001800 NO RMS Displacement 0.045232 0.001200 NO Predicted change in Energy=-1.044312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222195 -1.041221 -0.001830 2 6 0 -1.369761 0.261963 -0.428987 3 6 0 -0.528323 0.853076 -1.362779 4 6 0 0.518054 -0.902747 1.312546 5 6 0 1.349206 -0.241483 0.423467 6 6 0 1.161554 1.063960 0.016397 7 1 0 -1.906799 -1.492159 0.690764 8 1 0 -1.950641 0.933746 0.179363 9 1 0 2.051345 -0.836424 -0.135463 10 1 0 0.614713 1.752362 0.629366 11 1 0 1.844433 1.516385 -0.678059 12 1 0 -0.678075 -1.744940 -0.602210 13 1 0 -0.632203 1.900883 -1.570587 14 1 0 0.013718 0.272441 -2.080952 15 1 0 -0.012187 -0.367001 2.075189 16 1 0 0.747159 -1.928842 1.533774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379322 0.000000 3 C 2.433517 1.389028 0.000000 4 C 2.185229 2.820165 3.366776 0.000000 5 C 2.726273 2.893599 2.813156 1.385116 0.000000 6 C 3.180311 2.692419 2.191411 2.441727 1.380253 7 H 1.073180 2.149232 3.408425 2.571756 3.498172 8 H 2.112809 1.076477 2.099451 3.278912 3.511373 9 H 3.282661 3.605076 3.318946 2.110003 1.076734 10 H 3.402461 2.698061 2.466553 2.743297 2.134782 11 H 4.050042 3.459285 2.557105 3.402057 2.132770 12 H 1.073192 2.129811 2.711195 2.409628 2.724384 13 H 3.386011 2.129155 1.073254 4.182809 3.534398 14 H 2.752442 2.154788 1.070850 3.626466 2.884400 15 H 2.496537 2.917105 3.684374 1.072288 2.144139 16 H 2.650340 3.624004 4.213780 1.074385 2.107706 6 7 8 9 10 6 C 0.000000 7 H 4.050099 0.000000 8 H 3.119178 2.479611 0.000000 9 H 2.103865 4.096284 4.387312 0.000000 10 H 1.071758 4.109587 2.730141 3.057889 0.000000 11 H 1.073909 4.999676 3.934110 2.423414 1.810320 12 H 3.414210 1.801511 3.066861 2.914274 3.926729 13 H 2.537030 4.272124 2.394986 4.093148 2.533111 14 H 2.518512 3.805865 3.066766 3.027612 3.145979 15 H 2.768383 2.602339 3.007275 3.060311 2.641043 16 H 3.380979 2.818661 4.160163 2.383408 3.792988 11 12 13 14 15 11 H 0.000000 12 H 4.123717 0.000000 13 H 2.660483 3.772517 0.000000 14 H 2.620500 2.595204 1.824695 0.000000 15 H 3.817664 3.083924 4.338134 4.205124 0.000000 16 H 4.238609 2.574401 5.119228 4.295326 1.819088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554053 -1.480179 -0.233113 2 6 0 -1.333485 -0.477044 0.304230 3 6 0 -1.470844 0.773450 -0.284664 4 6 0 1.468217 -0.788628 0.222304 5 6 0 1.328130 0.491347 -0.288172 6 6 0 0.530841 1.465308 0.278248 7 1 0 -0.492415 -2.452903 0.216021 8 1 0 -1.603099 -0.544491 1.344212 9 1 0 1.691847 0.670126 -1.285721 10 1 0 0.283618 1.428681 1.320459 11 1 0 0.466345 2.438717 -0.170748 12 1 0 -0.296349 -1.460589 -1.274720 13 1 0 -2.004727 1.542516 0.240103 14 1 0 -1.324922 0.921315 -1.335170 15 1 0 1.372043 -0.977194 1.273491 16 1 0 2.094818 -1.471697 -0.320919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5521702 3.7171785 2.3461533 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2140634579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998604 0.001846 0.004834 0.052560 Ang= 6.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724436. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611269573 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014010053 -0.007465320 0.005846462 2 6 0.000964742 0.003812713 -0.006159201 3 6 0.008190198 -0.003508846 0.025458658 4 6 -0.005514511 0.007287070 -0.011947601 5 6 0.007378533 0.003787465 0.002454708 6 6 -0.006679647 -0.001821926 -0.006982251 7 1 -0.001229902 0.002866813 0.000993421 8 1 -0.004819529 -0.002217766 -0.002068673 9 1 -0.000967138 -0.000435582 -0.000560990 10 1 0.002290977 0.000334931 0.002429165 11 1 0.001675863 -0.000019715 0.001318745 12 1 -0.006822288 -0.000084663 -0.005787634 13 1 -0.001654663 -0.000790109 -0.004319469 14 1 -0.002705203 -0.001176874 -0.001753810 15 1 0.000599925 0.000571096 -0.000051549 16 1 -0.004717412 -0.001139286 0.001130019 ------------------------------------------------------------------- Cartesian Forces: Max 0.025458658 RMS 0.005888986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014444378 RMS 0.002444406 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10594 0.00958 0.01468 0.01695 0.01998 Eigenvalues --- 0.02143 0.02455 0.02509 0.02911 0.03012 Eigenvalues --- 0.03128 0.03522 0.04203 0.04995 0.05892 Eigenvalues --- 0.08065 0.08738 0.09607 0.09980 0.11379 Eigenvalues --- 0.12163 0.12837 0.13318 0.14483 0.15226 Eigenvalues --- 0.15733 0.19719 0.22175 0.36030 0.36032 Eigenvalues --- 0.36044 0.36053 0.36057 0.36059 0.36060 Eigenvalues --- 0.36085 0.36370 0.36373 0.38428 0.40595 Eigenvalues --- 0.43662 0.469711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 D39 A10 D37 D3 1 0.27170 0.24435 -0.24096 0.23190 0.22031 D42 D40 D1 D22 A25 1 0.22012 0.20767 0.20340 0.20152 -0.17674 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02535 0.14392 0.00366 -0.10594 2 R2 -0.63067 0.03361 0.00279 0.00958 3 R3 0.00175 0.00131 -0.01322 0.01468 4 R4 0.00145 -0.00423 -0.00498 0.01695 5 R5 -0.02868 -0.11021 -0.00392 0.01998 6 R6 0.00000 -0.00119 0.00421 0.02143 7 R7 0.65923 -0.13114 -0.00092 0.02455 8 R8 -0.00178 -0.00084 0.00052 0.02509 9 R9 -0.00149 0.00088 -0.00426 0.02911 10 R10 -0.02754 0.11442 -0.00564 0.03012 11 R11 -0.00149 -0.00061 0.00041 0.03128 12 R12 -0.00178 0.00338 0.00254 0.03522 13 R13 0.02510 -0.15257 0.00215 0.04203 14 R14 0.00000 0.00110 -0.00954 0.04995 15 R15 0.00145 -0.00413 -0.00097 0.05892 16 R16 0.00175 -0.00123 0.00077 0.08065 17 A1 0.07180 0.16384 -0.00123 0.08738 18 A2 0.00102 -0.10469 0.00116 0.09607 19 A3 -0.00711 0.03696 -0.00115 0.09980 20 A4 -0.04244 -0.04887 -0.00214 0.11379 21 A5 0.02605 0.04204 -0.00001 0.12163 22 A6 -0.01632 0.00531 -0.00003 0.12837 23 A7 -0.01388 0.01386 -0.00129 0.13318 24 A8 -0.00075 -0.01435 -0.00021 0.14483 25 A9 0.01405 0.01285 0.00153 0.15226 26 A10 -0.07959 -0.24096 -0.00018 0.15733 27 A11 -0.00340 0.07762 -0.00544 0.19719 28 A12 0.00609 -0.02645 -0.00403 0.22175 29 A13 0.03612 0.07140 0.00016 0.36030 30 A14 -0.01637 -0.03361 -0.00001 0.36032 31 A15 0.01513 0.01023 0.00063 0.36044 32 A16 -0.07848 0.27170 0.00027 0.36053 33 A17 -0.01969 0.01974 -0.00004 0.36057 34 A18 0.03200 -0.04668 -0.00002 0.36059 35 A19 0.01129 0.00801 -0.00016 0.36060 36 A20 0.00248 -0.11578 -0.00040 0.36085 37 A21 0.01415 -0.00291 0.00002 0.36370 38 A22 -0.01766 -0.05008 0.00007 0.36373 39 A23 0.01744 0.00697 0.00046 0.38428 40 A24 0.00001 0.03799 0.00478 0.40595 41 A25 0.07189 -0.17674 -0.00036 0.43662 42 A26 0.02584 -0.11150 0.00586 0.46971 43 A27 -0.04192 0.04677 0.000001000.00000 44 A28 -0.00856 0.00255 0.000001000.00000 45 A29 0.00153 0.08920 0.000001000.00000 46 A30 -0.01655 0.02213 0.000001000.00000 47 D1 0.09889 0.20340 0.000001000.00000 48 D2 0.09825 0.15726 0.000001000.00000 49 D3 0.06574 0.22031 0.000001000.00000 50 D4 0.06510 0.17417 0.000001000.00000 51 D5 -0.00249 0.04264 0.000001000.00000 52 D6 -0.00313 -0.00350 0.000001000.00000 53 D7 -0.00093 0.10037 0.000001000.00000 54 D8 0.05442 -0.04717 0.000001000.00000 55 D9 0.09292 0.03776 0.000001000.00000 56 D10 -0.09367 0.07673 0.000001000.00000 57 D11 -0.03832 -0.07082 0.000001000.00000 58 D12 0.00018 0.01411 0.000001000.00000 59 D13 -0.05560 0.05487 0.000001000.00000 60 D14 -0.00026 -0.09268 0.000001000.00000 61 D15 0.03825 -0.00775 0.000001000.00000 62 D16 0.02936 0.09131 0.000001000.00000 63 D17 -0.00119 0.08508 0.000001000.00000 64 D18 -0.06914 -0.14214 0.000001000.00000 65 D19 0.02753 0.13183 0.000001000.00000 66 D20 -0.00301 0.12560 0.000001000.00000 67 D21 -0.07097 -0.10162 0.000001000.00000 68 D22 0.00013 0.20152 0.000001000.00000 69 D23 0.04852 0.12789 0.000001000.00000 70 D24 0.09532 0.08140 0.000001000.00000 71 D25 -0.09337 0.07019 0.000001000.00000 72 D26 -0.04498 -0.00344 0.000001000.00000 73 D27 0.00182 -0.04993 0.000001000.00000 74 D28 -0.05021 0.11863 0.000001000.00000 75 D29 -0.00182 0.04500 0.000001000.00000 76 D30 0.04498 -0.00149 0.000001000.00000 77 D31 -0.02747 0.07600 0.000001000.00000 78 D32 -0.02672 0.09646 0.000001000.00000 79 D33 0.06986 -0.15193 0.000001000.00000 80 D34 0.07062 -0.13147 0.000001000.00000 81 D35 0.00308 0.09982 0.000001000.00000 82 D36 0.00383 0.12028 0.000001000.00000 83 D37 -0.09929 0.23190 0.000001000.00000 84 D38 0.00287 -0.07235 0.000001000.00000 85 D39 -0.06551 0.24435 0.000001000.00000 86 D40 -0.09790 0.20767 0.000001000.00000 87 D41 0.00426 -0.09658 0.000001000.00000 88 D42 -0.06411 0.22012 0.000001000.00000 RFO step: Lambda0=1.264390160D-04 Lambda=-1.21196679D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.03514030 RMS(Int)= 0.00791369 Iteration 2 RMS(Cart)= 0.01232671 RMS(Int)= 0.00041296 Iteration 3 RMS(Cart)= 0.00002592 RMS(Int)= 0.00041252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60654 0.00447 0.00000 -0.00003 -0.00004 2.60650 R2 6.00992 -0.00154 0.00000 -0.04742 -0.04744 5.96248 R3 2.02802 0.00022 0.00000 0.00174 0.00174 2.02975 R4 2.02804 -0.00017 0.00000 0.00102 0.00102 2.02905 R5 2.62488 -0.00396 0.00000 -0.00593 -0.00595 2.61893 R6 2.03425 0.00005 0.00000 -0.00004 -0.00004 2.03421 R7 6.36228 -0.01444 0.00000 -0.27587 -0.27582 6.08647 R8 2.02816 0.00023 0.00000 0.00109 0.00109 2.02924 R9 2.02361 0.00045 0.00000 0.00216 0.00216 2.02577 R10 2.61749 0.00476 0.00000 0.00051 0.00049 2.61798 R11 2.02633 -0.00005 0.00000 -0.00016 -0.00016 2.02617 R12 2.03029 0.00031 0.00000 0.00126 0.00126 2.03155 R13 2.60830 -0.00109 0.00000 0.01070 0.01069 2.61899 R14 2.03473 -0.00010 0.00000 -0.00088 -0.00088 2.03385 R15 2.02533 0.00044 0.00000 0.00275 0.00275 2.02808 R16 2.02939 0.00020 0.00000 0.00129 0.00129 2.03069 A1 0.99627 0.00060 0.00000 -0.00512 -0.00455 0.99172 A2 2.12776 -0.00140 0.00000 -0.01421 -0.01445 2.11330 A3 2.09500 -0.00031 0.00000 -0.01383 -0.01457 2.08042 A4 2.42278 -0.00033 0.00000 0.00942 0.00897 2.43175 A5 1.62806 0.00196 0.00000 0.03431 0.03386 1.66192 A6 1.99209 0.00037 0.00000 0.00288 0.00143 1.99353 A7 2.14772 -0.00296 0.00000 -0.02918 -0.02966 2.11806 A8 2.06272 0.00016 0.00000 0.00185 0.00206 2.06479 A9 2.02776 0.00283 0.00000 0.02114 0.02118 2.04894 A10 0.96689 -0.00120 0.00000 0.02191 0.02159 0.98849 A11 2.07945 0.00330 0.00000 0.01428 0.01256 2.09201 A12 2.12556 -0.00292 0.00000 -0.02483 -0.02599 2.09957 A13 2.33656 0.00333 0.00000 0.05334 0.05280 2.38936 A14 1.66376 -0.00002 0.00000 -0.00016 0.00017 1.66393 A15 2.03588 -0.00141 0.00000 -0.01726 -0.01881 2.01707 A16 0.96120 0.00248 0.00000 0.01686 0.01680 0.97800 A17 1.72229 -0.00070 0.00000 -0.00490 -0.00487 1.71741 A18 2.38615 -0.00069 0.00000 0.00776 0.00763 2.39379 A19 2.11148 -0.00012 0.00000 -0.01116 -0.01125 2.10023 A20 2.04897 -0.00034 0.00000 0.01269 0.01258 2.06155 A21 2.02213 0.00020 0.00000 -0.00942 -0.00939 2.01274 A22 2.16428 -0.00341 0.00000 -0.02883 -0.02890 2.13538 A23 2.04959 0.00112 0.00000 0.00687 0.00633 2.05593 A24 2.04672 0.00200 0.00000 0.01198 0.01136 2.05808 A25 1.02105 -0.00297 0.00000 -0.01544 -0.01538 1.00567 A26 1.61683 0.00132 0.00000 0.02321 0.02289 1.63972 A27 2.42155 0.00169 0.00000 0.01952 0.01934 2.44089 A28 2.10388 -0.00195 0.00000 -0.01157 -0.01155 2.09233 A29 2.09754 0.00250 0.00000 0.00545 0.00548 2.10302 A30 2.00831 -0.00107 0.00000 -0.01060 -0.01141 1.99690 D1 0.90341 -0.00103 0.00000 -0.06698 -0.06697 0.83643 D2 -1.90802 -0.00168 0.00000 -0.04916 -0.04938 -1.95739 D3 -3.09744 -0.00083 0.00000 -0.05232 -0.05241 3.13334 D4 0.37433 -0.00148 0.00000 -0.03450 -0.03481 0.33951 D5 -0.36738 -0.00460 0.00000 -0.12404 -0.12372 -0.49110 D6 3.10438 -0.00525 0.00000 -0.10621 -0.10612 2.99826 D7 -3.11669 -0.00124 0.00000 -0.00305 -0.00274 -3.11942 D8 0.99113 0.00101 0.00000 0.02205 0.02238 1.01351 D9 -1.34909 -0.00108 0.00000 -0.01833 -0.01839 -1.36748 D10 1.37757 0.00022 0.00000 0.02843 0.02876 1.40633 D11 -0.79780 0.00247 0.00000 0.05353 0.05388 -0.74392 D12 -3.13802 0.00038 0.00000 0.01315 0.01311 -3.12491 D13 -0.95136 -0.00331 0.00000 -0.04388 -0.04389 -0.99525 D14 -3.12673 -0.00105 0.00000 -0.01878 -0.01877 3.13769 D15 0.81623 -0.00314 0.00000 -0.05916 -0.05954 0.75669 D16 -0.83641 0.00036 0.00000 0.03944 0.03959 -0.79681 D17 -3.02520 -0.00201 0.00000 -0.02400 -0.02400 -3.04920 D18 0.43511 0.00197 0.00000 0.08075 0.08024 0.51535 D19 1.98111 0.00056 0.00000 0.01882 0.01893 2.00003 D20 -0.20768 -0.00181 0.00000 -0.04462 -0.04467 -0.25235 D21 -3.03056 0.00217 0.00000 0.06012 0.05957 -2.97099 D22 -3.06842 -0.00183 0.00000 -0.01751 -0.01790 -3.08632 D23 -0.94082 -0.00210 0.00000 -0.03215 -0.03244 -0.97327 D24 1.56673 -0.00421 0.00000 -0.04986 -0.05023 1.51650 D25 -1.33952 0.00024 0.00000 -0.00639 -0.00631 -1.34583 D26 0.78808 -0.00003 0.00000 -0.02103 -0.02086 0.76722 D27 -2.98755 -0.00214 0.00000 -0.03874 -0.03865 -3.02620 D28 1.02722 0.00142 0.00000 0.02214 0.02230 1.04951 D29 -3.12837 0.00115 0.00000 0.00750 0.00775 -3.12062 D30 -0.62081 -0.00097 0.00000 -0.01020 -0.01004 -0.63086 D31 0.84787 0.00006 0.00000 -0.03207 -0.03245 0.81542 D32 -2.06024 0.00121 0.00000 0.01680 0.01642 -2.04382 D33 -0.51692 -0.00092 0.00000 -0.04718 -0.04721 -0.56413 D34 2.85815 0.00023 0.00000 0.00169 0.00167 2.85982 D35 3.11074 -0.00039 0.00000 -0.02704 -0.02696 3.08378 D36 0.20263 0.00076 0.00000 0.02183 0.02192 0.22455 D37 -0.84358 0.00102 0.00000 0.04595 0.04613 -0.79745 D38 0.42367 0.00212 0.00000 0.07609 0.07595 0.49963 D39 -3.13999 0.00045 0.00000 0.02787 0.02810 -3.11189 D40 2.06488 -0.00024 0.00000 -0.00346 -0.00343 2.06146 D41 -2.95105 0.00086 0.00000 0.02668 0.02639 -2.92465 D42 -0.23152 -0.00081 0.00000 -0.02155 -0.02146 -0.25298 Item Value Threshold Converged? Maximum Force 0.014444 0.000450 NO RMS Force 0.002444 0.000300 NO Maximum Displacement 0.157582 0.001800 NO RMS Displacement 0.045682 0.001200 NO Predicted change in Energy=-6.399042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182903 -1.051472 0.024864 2 6 0 -1.355648 0.249214 -0.400389 3 6 0 -0.474045 0.839524 -1.292001 4 6 0 0.474640 -0.879972 1.260842 5 6 0 1.343434 -0.232251 0.397755 6 6 0 1.145297 1.077770 -0.008851 7 1 0 -1.864641 -1.502201 0.721832 8 1 0 -1.971520 0.902738 0.193215 9 1 0 2.034260 -0.835655 -0.165290 10 1 0 0.626955 1.764231 0.632931 11 1 0 1.823492 1.542447 -0.700863 12 1 0 -0.684589 -1.751334 -0.619164 13 1 0 -0.581509 1.878412 -1.541542 14 1 0 0.046339 0.241735 -2.013814 15 1 0 -0.043332 -0.329806 2.021527 16 1 0 0.663770 -1.913378 1.488947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379299 0.000000 3 C 2.410908 1.385879 0.000000 4 C 2.074730 2.717482 3.220819 0.000000 5 C 2.681893 2.855501 2.703184 1.385375 0.000000 6 C 3.155206 2.663556 2.079784 2.427892 1.385909 7 H 1.074098 2.141473 3.387175 2.479907 3.465479 8 H 2.114047 1.076456 2.110046 3.209608 3.509837 9 H 3.229996 3.567028 3.219828 2.113819 1.076270 10 H 3.401987 2.700692 2.402633 2.722000 2.134149 11 H 4.036522 3.445238 2.474312 3.396440 2.141721 12 H 1.073730 2.121408 2.685066 2.374343 2.730314 13 H 3.376318 2.134434 1.073829 4.071547 3.452706 14 H 2.709175 2.137466 1.071991 3.487842 2.778990 15 H 2.409582 2.814802 3.540101 1.072203 2.137586 16 H 2.509307 3.510619 4.075140 1.075049 2.116325 6 7 8 9 10 6 C 0.000000 7 H 4.031114 0.000000 8 H 3.128260 2.464669 0.000000 9 H 2.115638 4.053727 4.381416 0.000000 10 H 1.073215 4.109201 2.772650 3.062200 0.000000 11 H 1.074594 4.989616 3.951040 2.446759 1.805518 12 H 3.424148 1.803569 3.059452 2.904584 3.955639 13 H 2.443774 4.265892 2.427643 4.012789 2.490333 14 H 2.434448 3.765224 3.062622 2.920555 3.108113 15 H 2.741632 2.526041 2.929129 3.058503 2.600476 16 H 3.379680 2.674023 4.068684 2.403379 3.776099 11 12 13 14 15 11 H 0.000000 12 H 4.140789 0.000000 13 H 2.569756 3.746526 0.000000 14 H 2.563974 2.540005 1.815473 0.000000 15 H 3.794966 3.066790 4.226266 4.076601 0.000000 16 H 4.252405 2.507681 5.011214 4.158735 1.814204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640491 -1.423612 -0.238084 2 6 0 -1.350507 -0.366839 0.292552 3 6 0 -1.307945 0.892604 -0.284210 4 6 0 1.312167 -0.906897 0.235874 5 6 0 1.345781 0.377888 -0.281293 6 6 0 0.623800 1.421007 0.276729 7 1 0 -0.670698 -2.396134 0.216862 8 1 0 -1.671932 -0.431467 1.317865 9 1 0 1.730383 0.507774 -1.278072 10 1 0 0.397628 1.413647 1.325815 11 1 0 0.650388 2.400234 -0.165041 12 1 0 -0.427884 -1.436020 -1.290481 13 1 0 -1.800582 1.717349 0.195595 14 1 0 -1.147868 0.999327 -1.338794 15 1 0 1.188048 -1.063523 1.289289 16 1 0 1.855688 -1.676090 -0.282447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5666245 3.9755520 2.4489870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1425398219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998978 0.001129 0.006608 0.044691 Ang= 5.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724589. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616934201 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008577383 -0.007536825 0.003213368 2 6 -0.004513083 0.004790891 -0.004357293 3 6 0.005881335 0.000789367 0.012253405 4 6 -0.003527735 0.002661783 -0.007075566 5 6 0.008754626 0.004506519 0.003553736 6 6 -0.005610950 -0.003751117 -0.003667656 7 1 -0.001580430 0.001476607 -0.000203382 8 1 -0.002207770 -0.001079905 -0.001411788 9 1 -0.000775532 0.000085572 -0.000795711 10 1 0.002611397 0.000012442 0.002076206 11 1 0.002396405 -0.000913167 0.001547196 12 1 -0.004858626 -0.000666184 -0.003050448 13 1 -0.003072473 -0.000698733 -0.003597906 14 1 -0.002025944 -0.000265393 -0.001939227 15 1 0.001476963 0.000524242 0.001393108 16 1 -0.001525566 0.000063900 0.002061959 ------------------------------------------------------------------- Cartesian Forces: Max 0.012253405 RMS 0.003915212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006116302 RMS 0.001755080 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10544 0.00900 0.01057 0.01779 0.02056 Eigenvalues --- 0.02107 0.02444 0.02502 0.02818 0.02972 Eigenvalues --- 0.03218 0.03610 0.04230 0.05872 0.05994 Eigenvalues --- 0.08254 0.08642 0.09380 0.10291 0.11247 Eigenvalues --- 0.12075 0.12788 0.13240 0.14957 0.15190 Eigenvalues --- 0.15562 0.19785 0.22331 0.36031 0.36033 Eigenvalues --- 0.36044 0.36054 0.36057 0.36060 0.36060 Eigenvalues --- 0.36089 0.36370 0.36373 0.38569 0.40670 Eigenvalues --- 0.43541 0.469691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 D39 A10 D37 D42 1 0.27055 0.24442 -0.24224 0.23494 0.22018 D3 D40 D1 D22 A25 1 0.21695 0.21069 0.20275 0.20156 -0.17526 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02381 0.14325 0.00161 -0.10544 2 R2 -0.63995 0.02978 0.00563 0.00900 3 R3 0.00167 0.00130 -0.00777 0.01057 4 R4 0.00136 -0.00426 -0.00174 0.01779 5 R5 -0.02699 -0.11055 0.00261 0.02056 6 R6 -0.00001 -0.00114 0.00093 0.02107 7 R7 0.65221 -0.13899 0.00001 0.02444 8 R8 -0.00188 -0.00093 0.00092 0.02502 9 R9 -0.00162 0.00081 0.00231 0.02818 10 R10 -0.02632 0.11440 -0.00109 0.02972 11 R11 -0.00161 -0.00078 0.00031 0.03218 12 R12 -0.00185 0.00341 0.00142 0.03610 13 R13 0.02392 -0.15086 0.00184 0.04230 14 R14 -0.00001 0.00111 -0.00142 0.05872 15 R15 0.00135 -0.00407 -0.00047 0.05994 16 R16 0.00168 -0.00123 0.00071 0.08254 17 A1 0.06838 0.16260 0.00070 0.08642 18 A2 0.00208 -0.10749 0.00200 0.09380 19 A3 -0.01159 0.03095 0.00355 0.10291 20 A4 -0.04103 -0.04847 -0.00154 0.11247 21 A5 0.02968 0.04493 0.00056 0.12075 22 A6 -0.01671 0.00291 0.00056 0.12788 23 A7 -0.01534 0.01318 -0.00022 0.13240 24 A8 -0.00054 -0.01381 -0.00172 0.14957 25 A9 0.01432 0.01375 0.00149 0.15190 26 A10 -0.07911 -0.24224 0.00034 0.15562 27 A11 0.00043 0.08663 -0.00111 0.19785 28 A12 0.00791 -0.01884 -0.00784 0.22331 29 A13 0.03692 0.07078 0.00032 0.36031 30 A14 -0.02025 -0.03806 0.00045 0.36033 31 A15 0.01573 0.01397 0.00022 0.36044 32 A16 -0.07864 0.27055 0.00035 0.36054 33 A17 -0.02126 0.02287 -0.00010 0.36057 34 A18 0.03370 -0.04965 0.00033 0.36060 35 A19 0.01141 0.00506 -0.00009 0.36060 36 A20 0.00249 -0.11521 0.00045 0.36089 37 A21 0.01503 -0.00446 -0.00008 0.36370 38 A22 -0.01779 -0.04987 -0.00011 0.36373 39 A23 0.01671 0.00632 -0.00430 0.38569 40 A24 0.00017 0.03721 0.00638 0.40670 41 A25 0.06869 -0.17526 -0.00102 0.43541 42 A26 0.02796 -0.11408 0.00092 0.46969 43 A27 -0.04082 0.04830 0.000001000.00000 44 A28 -0.01136 0.00721 0.000001000.00000 45 A29 0.00218 0.09260 0.000001000.00000 46 A30 -0.01666 0.02609 0.000001000.00000 47 D1 0.09631 0.20275 0.000001000.00000 48 D2 0.09847 0.15734 0.000001000.00000 49 D3 0.06115 0.21695 0.000001000.00000 50 D4 0.06331 0.17154 0.000001000.00000 51 D5 -0.00526 0.04478 0.000001000.00000 52 D6 -0.00310 -0.00062 0.000001000.00000 53 D7 -0.00108 0.09898 0.000001000.00000 54 D8 0.05565 -0.04945 0.000001000.00000 55 D9 0.09469 0.03643 0.000001000.00000 56 D10 -0.09523 0.07663 0.000001000.00000 57 D11 -0.03850 -0.07181 0.000001000.00000 58 D12 0.00054 0.01408 0.000001000.00000 59 D13 -0.05676 0.05688 0.000001000.00000 60 D14 -0.00003 -0.09156 0.000001000.00000 61 D15 0.03901 -0.00567 0.000001000.00000 62 D16 0.02928 0.08966 0.000001000.00000 63 D17 0.00083 0.08648 0.000001000.00000 64 D18 -0.06784 -0.13755 0.000001000.00000 65 D19 0.02437 0.12941 0.000001000.00000 66 D20 -0.00408 0.12623 0.000001000.00000 67 D21 -0.07275 -0.09780 0.000001000.00000 68 D22 0.00119 0.20156 0.000001000.00000 69 D23 0.04839 0.12866 0.000001000.00000 70 D24 0.09559 0.08164 0.000001000.00000 71 D25 -0.09289 0.06550 0.000001000.00000 72 D26 -0.04569 -0.00740 0.000001000.00000 73 D27 0.00151 -0.05442 0.000001000.00000 74 D28 -0.04834 0.12058 0.000001000.00000 75 D29 -0.00114 0.04769 0.000001000.00000 76 D30 0.04606 0.00066 0.000001000.00000 77 D31 -0.02774 0.07714 0.000001000.00000 78 D32 -0.02433 0.09660 0.000001000.00000 79 D33 0.06844 -0.14755 0.000001000.00000 80 D34 0.07185 -0.12809 0.000001000.00000 81 D35 0.00164 0.10247 0.000001000.00000 82 D36 0.00505 0.12193 0.000001000.00000 83 D37 -0.09626 0.23494 0.000001000.00000 84 D38 0.00585 -0.06822 0.000001000.00000 85 D39 -0.06132 0.24442 0.000001000.00000 86 D40 -0.09714 0.21069 0.000001000.00000 87 D41 0.00496 -0.09246 0.000001000.00000 88 D42 -0.06220 0.22018 0.000001000.00000 RFO step: Lambda0=2.445447684D-05 Lambda=-6.87371083D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06106336 RMS(Int)= 0.00305673 Iteration 2 RMS(Cart)= 0.00252765 RMS(Int)= 0.00208430 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00208430 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00208430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60650 0.00474 0.00000 0.03047 0.03015 2.63664 R2 5.96248 0.00351 0.00000 0.12670 0.12614 6.08862 R3 2.02975 0.00025 0.00000 0.00232 0.00232 2.03207 R4 2.02905 0.00001 0.00000 0.00222 0.00222 2.03128 R5 2.61893 -0.00209 0.00000 -0.00321 -0.00259 2.61634 R6 2.03421 -0.00017 0.00000 -0.00065 -0.00065 2.03355 R7 6.08647 -0.00094 0.00000 -0.14524 -0.14491 5.94156 R8 2.02924 0.00047 0.00000 0.00308 0.00308 2.03233 R9 2.02577 0.00047 0.00000 0.00349 0.00349 2.02926 R10 2.61798 0.00028 0.00000 0.00197 0.00258 2.62056 R11 2.02617 0.00054 0.00000 0.00361 0.00361 2.02978 R12 2.03155 0.00011 0.00000 0.00137 0.00137 2.03292 R13 2.61899 -0.00612 0.00000 -0.01311 -0.01345 2.60554 R14 2.03385 -0.00013 0.00000 -0.00106 -0.00106 2.03280 R15 2.02808 -0.00001 0.00000 0.00160 0.00160 2.02969 R16 2.03069 0.00012 0.00000 0.00180 0.00180 2.03249 A1 0.99172 0.00315 0.00000 0.02545 0.02633 1.01805 A2 2.11330 -0.00248 0.00000 -0.05897 -0.06054 2.05276 A3 2.08042 0.00042 0.00000 -0.01953 -0.02495 2.05547 A4 2.43175 -0.00037 0.00000 0.02398 0.02259 2.45434 A5 1.66192 0.00090 0.00000 0.06813 0.06737 1.72929 A6 1.99353 0.00019 0.00000 -0.00010 -0.00912 1.98441 A7 2.11806 -0.00272 0.00000 -0.02411 -0.02405 2.09401 A8 2.06479 0.00109 0.00000 0.00818 0.00811 2.07289 A9 2.04894 0.00167 0.00000 0.01532 0.01530 2.06423 A10 0.98849 0.00189 0.00000 0.05451 0.05552 1.04400 A11 2.09201 0.00035 0.00000 -0.00587 -0.01311 2.07890 A12 2.09957 -0.00126 0.00000 -0.04537 -0.05063 2.04894 A13 2.38936 0.00210 0.00000 0.09204 0.09166 2.48102 A14 1.66393 -0.00020 0.00000 0.01032 0.01059 1.67452 A15 2.01707 -0.00088 0.00000 -0.02798 -0.03606 1.98101 A16 0.97800 0.00409 0.00000 0.06858 0.07032 1.04832 A17 1.71741 -0.00078 0.00000 0.00363 0.00416 1.72157 A18 2.39379 0.00025 0.00000 0.02964 0.02916 2.42295 A19 2.10023 0.00017 0.00000 -0.01413 -0.01656 2.08367 A20 2.06155 -0.00168 0.00000 -0.00838 -0.01171 2.04984 A21 2.01274 -0.00001 0.00000 -0.02705 -0.02776 1.98498 A22 2.13538 -0.00368 0.00000 -0.03610 -0.03702 2.09836 A23 2.05593 0.00187 0.00000 0.01006 0.00863 2.06456 A24 2.05808 0.00149 0.00000 0.00352 0.00188 2.05996 A25 1.00567 0.00184 0.00000 0.03089 0.03117 1.03684 A26 1.63972 0.00017 0.00000 0.03241 0.03370 1.67341 A27 2.44089 0.00057 0.00000 0.02328 0.02260 2.46349 A28 2.09233 -0.00067 0.00000 -0.02941 -0.03232 2.06001 A29 2.10302 -0.00096 0.00000 -0.01537 -0.01682 2.08620 A30 1.99690 0.00013 0.00000 -0.00919 -0.01272 1.98418 D1 0.83643 -0.00035 0.00000 -0.06487 -0.06509 0.77134 D2 -1.95739 -0.00084 0.00000 -0.06613 -0.06616 -2.02355 D3 3.13334 0.00075 0.00000 -0.00997 -0.01258 3.12076 D4 0.33951 0.00026 0.00000 -0.01123 -0.01364 0.32587 D5 -0.49110 -0.00360 0.00000 -0.19521 -0.19284 -0.68394 D6 2.99826 -0.00409 0.00000 -0.19646 -0.19390 2.80435 D7 -3.11942 -0.00072 0.00000 -0.00669 -0.00718 -3.12660 D8 1.01351 0.00084 0.00000 0.06284 0.06256 1.07608 D9 -1.36748 -0.00050 0.00000 -0.00773 -0.00859 -1.37606 D10 1.40633 -0.00026 0.00000 0.07121 0.07243 1.47876 D11 -0.74392 0.00130 0.00000 0.14074 0.14217 -0.60175 D12 -3.12491 -0.00004 0.00000 0.07017 0.07102 -3.05389 D13 -0.99525 -0.00178 0.00000 -0.08680 -0.08729 -1.08254 D14 3.13769 -0.00022 0.00000 -0.01727 -0.01755 3.12013 D15 0.75669 -0.00156 0.00000 -0.08784 -0.08870 0.66799 D16 -0.79681 -0.00023 0.00000 0.03704 0.03838 -0.75844 D17 -3.04920 -0.00304 0.00000 -0.08820 -0.08628 -3.13548 D18 0.51535 0.00202 0.00000 0.13214 0.12971 0.64506 D19 2.00003 0.00015 0.00000 0.03701 0.03812 2.03815 D20 -0.25235 -0.00266 0.00000 -0.08822 -0.08654 -0.33889 D21 -2.97099 0.00240 0.00000 0.13211 0.12945 -2.84154 D22 -3.08632 -0.00136 0.00000 -0.00468 -0.00492 -3.09124 D23 -0.97327 -0.00156 0.00000 -0.04057 -0.04054 -1.01381 D24 1.51650 -0.00272 0.00000 -0.04423 -0.04545 1.47105 D25 -1.34583 -0.00002 0.00000 -0.00542 -0.00503 -1.35086 D26 0.76722 -0.00021 0.00000 -0.04131 -0.04065 0.72657 D27 -3.02620 -0.00137 0.00000 -0.04497 -0.04556 -3.07176 D28 1.04951 0.00066 0.00000 0.07627 0.07709 1.12661 D29 -3.12062 0.00046 0.00000 0.04037 0.04147 -3.07915 D30 -0.63086 -0.00069 0.00000 0.03671 0.03656 -0.59429 D31 0.81542 -0.00042 0.00000 -0.05512 -0.05568 0.75974 D32 -2.04382 0.00064 0.00000 0.03590 0.03508 -2.00874 D33 -0.56413 -0.00216 0.00000 -0.12135 -0.12123 -0.68536 D34 2.85982 -0.00109 0.00000 -0.03033 -0.03048 2.82934 D35 3.08378 0.00114 0.00000 -0.00646 -0.00595 3.07783 D36 0.22455 0.00221 0.00000 0.08456 0.08481 0.30935 D37 -0.79745 0.00054 0.00000 0.07651 0.07578 -0.72167 D38 0.49963 0.00275 0.00000 0.17042 0.16857 0.66819 D39 -3.11189 -0.00086 0.00000 0.03686 0.03721 -3.07468 D40 2.06146 -0.00047 0.00000 -0.01363 -0.01369 2.04777 D41 -2.92465 0.00174 0.00000 0.08029 0.07910 -2.84555 D42 -0.25298 -0.00187 0.00000 -0.05327 -0.05225 -0.30524 Item Value Threshold Converged? Maximum Force 0.006116 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.211201 0.001800 NO RMS Displacement 0.061536 0.001200 NO Predicted change in Energy=-4.510310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198454 -1.073785 0.030147 2 6 0 -1.398536 0.235566 -0.408365 3 6 0 -0.472683 0.833616 -1.246218 4 6 0 0.490461 -0.854197 1.225469 5 6 0 1.419772 -0.207934 0.424362 6 6 0 1.193043 1.085151 0.002951 7 1 0 -1.931304 -1.494103 0.695422 8 1 0 -2.071175 0.869293 0.142960 9 1 0 2.114113 -0.808040 -0.136810 10 1 0 0.733042 1.767596 0.693083 11 1 0 1.890607 1.554008 -0.668151 12 1 0 -0.796352 -1.781231 -0.672177 13 1 0 -0.637903 1.845398 -1.571203 14 1 0 -0.008249 0.215014 -1.991042 15 1 0 -0.009757 -0.304542 2.000958 16 1 0 0.683376 -1.881811 1.478614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395251 0.000000 3 C 2.407080 1.384510 0.000000 4 C 2.080732 2.724941 3.144137 0.000000 5 C 2.785716 2.972034 2.730760 1.386740 0.000000 6 C 3.221956 2.758126 2.097221 2.397758 1.378790 7 H 1.075327 2.119892 3.363900 2.560346 3.599641 8 H 2.133055 1.076110 2.118080 3.271731 3.664194 9 H 3.327401 3.674447 3.258425 2.119948 1.075709 10 H 3.499087 2.846741 2.467181 2.686276 2.108679 11 H 4.115242 3.553061 2.537374 3.368331 2.125961 12 H 1.074907 2.121247 2.696611 2.473123 2.930677 13 H 3.376414 2.126574 1.075460 4.047517 3.525972 14 H 2.676340 2.106700 1.073839 3.426057 2.837658 15 H 2.426691 2.832890 3.471867 1.074115 2.130386 16 H 2.508435 3.518285 4.016806 1.075774 2.110827 6 7 8 9 10 6 C 0.000000 7 H 4.110184 0.000000 8 H 3.274342 2.431136 0.000000 9 H 2.109994 4.186728 4.517560 0.000000 10 H 1.074064 4.211583 2.995533 3.038088 0.000000 11 H 1.075547 5.075167 4.101518 2.431368 1.799593 12 H 3.553820 1.800246 3.052032 3.115208 4.098433 13 H 2.531462 4.238248 2.438320 4.083112 2.648120 14 H 2.485207 3.719719 3.039359 2.998205 3.188190 15 H 2.714776 2.609947 3.013219 3.055223 2.560477 16 H 3.352641 2.756857 4.115835 2.410308 3.733322 11 12 13 14 15 11 H 0.000000 12 H 4.282941 0.000000 13 H 2.700699 3.739758 0.000000 14 H 2.673687 2.519028 1.797465 0.000000 15 H 3.766927 3.153569 4.216296 4.025669 0.000000 16 H 4.227394 2.612587 4.993921 4.112606 1.800293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192119 -1.061907 -0.233058 2 6 0 -1.436503 0.209361 0.287405 3 6 0 -0.820604 1.316012 -0.271933 4 6 0 0.819189 -1.318488 0.234115 5 6 0 1.454679 -0.194000 -0.270590 6 6 0 1.190189 1.050237 0.261370 7 1 0 -1.675022 -1.896597 0.242782 8 1 0 -1.825918 0.293651 1.287036 9 1 0 1.863385 -0.242331 -1.264458 10 1 0 1.051460 1.125858 1.323749 11 1 0 1.641642 1.921722 -0.178523 12 1 0 -1.113562 -1.159393 -1.300649 13 1 0 -1.014513 2.288697 0.143876 14 1 0 -0.692173 1.323858 -1.338035 15 1 0 0.663003 -1.404797 1.293304 16 1 0 1.012716 -2.257964 -0.252938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6405963 3.7860410 2.3860461 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5111919387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978124 0.004035 0.001188 0.207982 Ang= 24.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724464. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615895079 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001170381 0.004960603 -0.002966773 2 6 0.009196176 0.000550334 0.006086918 3 6 -0.003865943 0.001309408 -0.005516936 4 6 -0.005848149 -0.008928388 0.005697022 5 6 -0.007389959 -0.004728375 -0.011007757 6 6 -0.000293550 0.007685227 0.000616506 7 1 0.003059795 -0.001549012 0.003674762 8 1 0.000550913 -0.000725431 0.001166286 9 1 -0.000499944 -0.000939320 -0.000158739 10 1 -0.004073416 0.000923961 -0.002979185 11 1 -0.000787466 -0.000320141 -0.001326631 12 1 0.004195786 -0.000277050 0.002779384 13 1 0.001515762 0.001258488 0.001603624 14 1 0.005969185 0.000776932 0.001922571 15 1 -0.001006127 0.000681407 -0.001202687 16 1 -0.001893445 -0.000678643 0.001611636 ------------------------------------------------------------------- Cartesian Forces: Max 0.011007757 RMS 0.003943916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015932985 RMS 0.004412828 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10273 0.00466 0.01074 0.01703 0.02062 Eigenvalues --- 0.02167 0.02352 0.02608 0.02808 0.02972 Eigenvalues --- 0.03306 0.04228 0.04733 0.06141 0.06329 Eigenvalues --- 0.08276 0.08803 0.08946 0.10749 0.10815 Eigenvalues --- 0.11692 0.12471 0.12874 0.15051 0.15131 Eigenvalues --- 0.15983 0.19985 0.24166 0.36031 0.36033 Eigenvalues --- 0.36045 0.36055 0.36058 0.36060 0.36060 Eigenvalues --- 0.36100 0.36371 0.36373 0.39884 0.40685 Eigenvalues --- 0.44013 0.472001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 D39 A10 D37 D42 1 0.28000 0.24277 -0.23939 0.23864 0.21368 D3 D40 D22 D1 A25 1 0.21144 0.20956 0.20224 0.20192 -0.17488 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02428 0.14601 0.00265 -0.10273 2 R2 -0.64976 0.03827 -0.00344 0.00466 3 R3 0.00163 0.00140 -0.00091 0.01074 4 R4 0.00131 -0.00418 -0.00123 0.01703 5 R5 -0.02680 -0.11093 -0.00055 0.02062 6 R6 -0.00003 -0.00116 -0.00034 0.02167 7 R7 0.64348 -0.15125 0.00078 0.02352 8 R8 -0.00193 -0.00082 0.00075 0.02608 9 R9 -0.00170 0.00093 -0.00008 0.02808 10 R10 -0.02561 0.11528 -0.00005 0.02972 11 R11 -0.00169 -0.00066 -0.00086 0.03306 12 R12 -0.00192 0.00349 0.00235 0.04228 13 R13 0.02343 -0.15163 -0.00467 0.04733 14 R14 -0.00004 0.00106 -0.00743 0.06141 15 R15 0.00127 -0.00403 -0.00646 0.06329 16 R16 0.00164 -0.00116 -0.00293 0.08276 17 A1 0.06873 0.16485 -0.00222 0.08803 18 A2 -0.00198 -0.11912 -0.00196 0.08946 19 A3 -0.02088 0.01481 -0.00880 0.10749 20 A4 -0.03758 -0.04489 0.00201 0.10815 21 A5 0.03585 0.05354 -0.00244 0.11692 22 A6 -0.01742 -0.00536 -0.00118 0.12471 23 A7 -0.01750 0.01122 -0.00076 0.12874 24 A8 0.00011 -0.01244 0.00143 0.15051 25 A9 0.01474 0.01477 0.00343 0.15131 26 A10 -0.08155 -0.23939 -0.00179 0.15983 27 A11 0.00966 0.10158 -0.00582 0.19985 28 A12 0.01228 -0.00446 0.02503 0.24166 29 A13 0.03824 0.07192 0.00040 0.36031 30 A14 -0.02536 -0.04658 0.00014 0.36033 31 A15 0.01545 0.02007 0.00060 0.36045 32 A16 -0.08186 0.28000 0.00079 0.36055 33 A17 -0.02321 0.02773 -0.00013 0.36058 34 A18 0.03615 -0.04695 0.00025 0.36060 35 A19 0.01504 -0.00935 0.00009 0.36060 36 A20 0.00566 -0.12398 -0.00133 0.36100 37 A21 0.01567 -0.01390 -0.00039 0.36371 38 A22 -0.01893 -0.05080 0.00036 0.36373 39 A23 0.01478 0.00629 0.02087 0.39884 40 A24 0.00132 0.03409 -0.00036 0.40685 41 A25 0.07124 -0.17488 0.01359 0.44013 42 A26 0.03179 -0.11946 0.01258 0.47200 43 A27 -0.03982 0.05016 0.000001000.00000 44 A28 -0.01909 0.02402 0.000001000.00000 45 A29 0.00059 0.09770 0.000001000.00000 46 A30 -0.01749 0.03707 0.000001000.00000 47 D1 0.09025 0.20192 0.000001000.00000 48 D2 0.09579 0.15547 0.000001000.00000 49 D3 0.05521 0.21144 0.000001000.00000 50 D4 0.06075 0.16498 0.000001000.00000 51 D5 -0.01267 0.04216 0.000001000.00000 52 D6 -0.00713 -0.00430 0.000001000.00000 53 D7 -0.00133 0.09497 0.000001000.00000 54 D8 0.05606 -0.04460 0.000001000.00000 55 D9 0.09681 0.03427 0.000001000.00000 56 D10 -0.09613 0.07852 0.000001000.00000 57 D11 -0.03875 -0.06105 0.000001000.00000 58 D12 0.00201 0.01782 0.000001000.00000 59 D13 -0.05730 0.05728 0.000001000.00000 60 D14 0.00008 -0.08229 0.000001000.00000 61 D15 0.04083 -0.00341 0.000001000.00000 62 D16 0.02748 0.08556 0.000001000.00000 63 D17 0.00126 0.07495 0.000001000.00000 64 D18 -0.06503 -0.12197 0.000001000.00000 65 D19 0.01914 0.12646 0.000001000.00000 66 D20 -0.00708 0.11585 0.000001000.00000 67 D21 -0.07337 -0.08107 0.000001000.00000 68 D22 0.00307 0.20224 0.000001000.00000 69 D23 0.04583 0.13461 0.000001000.00000 70 D24 0.09650 0.07867 0.000001000.00000 71 D25 -0.09328 0.05667 0.000001000.00000 72 D26 -0.05052 -0.01096 0.000001000.00000 73 D27 0.00015 -0.06690 0.000001000.00000 74 D28 -0.04260 0.13254 0.000001000.00000 75 D29 0.00017 0.06491 0.000001000.00000 76 D30 0.05084 0.00897 0.000001000.00000 77 D31 -0.02685 0.07080 0.000001000.00000 78 D32 -0.01885 0.09419 0.000001000.00000 79 D33 0.06602 -0.15119 0.000001000.00000 80 D34 0.07401 -0.12780 0.000001000.00000 81 D35 -0.00066 0.10254 0.000001000.00000 82 D36 0.00734 0.12593 0.000001000.00000 83 D37 -0.08884 0.23864 0.000001000.00000 84 D38 0.01306 -0.05068 0.000001000.00000 85 D39 -0.05670 0.24277 0.000001000.00000 86 D40 -0.09398 0.20956 0.000001000.00000 87 D41 0.00792 -0.07977 0.000001000.00000 88 D42 -0.06184 0.21368 0.000001000.00000 RFO step: Lambda0=6.807455586D-05 Lambda=-8.48168553D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06985727 RMS(Int)= 0.00248903 Iteration 2 RMS(Cart)= 0.00371419 RMS(Int)= 0.00062579 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00062578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63664 0.00418 0.00000 -0.00673 -0.00775 2.62889 R2 6.08862 -0.01593 0.00000 -0.21617 -0.21520 5.87341 R3 2.03207 0.00079 0.00000 0.00345 0.00345 2.03552 R4 2.03128 -0.00006 0.00000 -0.00108 -0.00108 2.03020 R5 2.61634 0.00470 0.00000 0.01245 0.01136 2.62771 R6 2.03355 -0.00017 0.00000 -0.00103 -0.00103 2.03252 R7 5.94156 -0.00838 0.00000 -0.14987 -0.14894 5.79262 R8 2.03233 0.00047 0.00000 0.00253 0.00253 2.03486 R9 2.02926 0.00080 0.00000 0.00261 0.00261 2.03187 R10 2.62056 0.01305 0.00000 0.01509 0.01399 2.63455 R11 2.02978 -0.00005 0.00000 0.00013 0.00013 2.02991 R12 2.03292 0.00069 0.00000 0.00225 0.00225 2.03517 R13 2.60554 0.01428 0.00000 0.03332 0.03231 2.63784 R14 2.03280 0.00028 0.00000 0.00038 0.00038 2.03318 R15 2.02969 0.00042 0.00000 0.00090 0.00090 2.03059 R16 2.03249 0.00018 0.00000 0.00099 0.00099 2.03348 A1 1.01805 -0.00738 0.00000 -0.01332 -0.01436 1.00368 A2 2.05276 0.00432 0.00000 0.00614 0.00682 2.05959 A3 2.05547 0.00138 0.00000 0.00291 0.00262 2.05809 A4 2.45434 -0.00043 0.00000 -0.00983 -0.00954 2.44480 A5 1.72929 0.00067 0.00000 0.00461 0.00475 1.73403 A6 1.98441 -0.00066 0.00000 0.00293 0.00265 1.98706 A7 2.09401 0.00405 0.00000 0.00461 0.00184 2.09585 A8 2.07289 -0.00338 0.00000 -0.01511 -0.01377 2.05912 A9 2.06423 -0.00087 0.00000 0.00875 0.00999 2.07423 A10 1.04400 -0.01130 0.00000 -0.02922 -0.02971 1.01429 A11 2.07890 0.00684 0.00000 0.00509 0.00683 2.08572 A12 2.04894 0.00072 0.00000 0.01349 0.01265 2.06159 A13 2.48102 0.00196 0.00000 0.04089 0.04055 2.52158 A14 1.67452 0.00042 0.00000 -0.01392 -0.01326 1.66126 A15 1.98101 -0.00179 0.00000 -0.01285 -0.01337 1.96764 A16 1.04832 -0.00989 0.00000 -0.04101 -0.04174 1.00658 A17 1.72157 0.00177 0.00000 -0.00090 -0.00124 1.72033 A18 2.42295 0.00195 0.00000 0.02837 0.02875 2.45170 A19 2.08367 -0.00019 0.00000 -0.01446 -0.01456 2.06911 A20 2.04984 0.00586 0.00000 0.02937 0.03021 2.08005 A21 1.98498 -0.00221 0.00000 -0.01203 -0.01239 1.97259 A22 2.09836 0.00607 0.00000 0.00368 0.00273 2.10109 A23 2.06456 -0.00375 0.00000 -0.00765 -0.00737 2.05718 A24 2.05996 -0.00192 0.00000 -0.00310 -0.00287 2.05709 A25 1.03684 -0.01157 0.00000 -0.03833 -0.03902 0.99782 A26 1.67341 0.00175 0.00000 0.01989 0.01972 1.69313 A27 2.46349 0.00150 0.00000 0.00694 0.00669 2.47018 A28 2.06001 0.00059 0.00000 0.00503 0.00525 2.06526 A29 2.08620 0.00656 0.00000 -0.00248 -0.00186 2.08433 A30 1.98418 -0.00219 0.00000 -0.00162 -0.00214 1.98204 D1 0.77134 -0.00080 0.00000 -0.04616 -0.04645 0.72489 D2 -2.02355 0.00003 0.00000 -0.04221 -0.04227 -2.06582 D3 3.12076 -0.00376 0.00000 -0.06161 -0.06206 3.05870 D4 0.32587 -0.00292 0.00000 -0.05765 -0.05788 0.26799 D5 -0.68394 0.00369 0.00000 -0.04225 -0.04223 -0.72617 D6 2.80435 0.00452 0.00000 -0.03829 -0.03805 2.76630 D7 -3.12660 0.00022 0.00000 0.03194 0.03253 -3.09407 D8 1.07608 -0.00185 0.00000 0.03018 0.03051 1.10659 D9 -1.37606 -0.00295 0.00000 -0.01896 -0.01907 -1.39513 D10 1.47876 0.00143 0.00000 0.03245 0.03299 1.51175 D11 -0.60175 -0.00064 0.00000 0.03069 0.03097 -0.57078 D12 -3.05389 -0.00173 0.00000 -0.01846 -0.01861 -3.07250 D13 -1.08254 0.00244 0.00000 0.03439 0.03470 -1.04785 D14 3.12013 0.00037 0.00000 0.03262 0.03268 -3.13037 D15 0.66799 -0.00073 0.00000 -0.01652 -0.01690 0.65109 D16 -0.75844 0.00321 0.00000 0.06486 0.06510 -0.69333 D17 -3.13548 0.00492 0.00000 0.02398 0.02434 -3.11114 D18 0.64506 -0.00377 0.00000 0.01920 0.01897 0.66404 D19 2.03815 0.00188 0.00000 0.05625 0.05622 2.09437 D20 -0.33889 0.00359 0.00000 0.01537 0.01546 -0.32343 D21 -2.84154 -0.00510 0.00000 0.01059 0.01009 -2.83144 D22 -3.09124 0.00048 0.00000 -0.01220 -0.01248 -3.10372 D23 -1.01381 0.00068 0.00000 -0.02252 -0.02227 -1.03608 D24 1.47105 0.00263 0.00000 -0.00294 -0.00241 1.46864 D25 -1.35086 -0.00244 0.00000 -0.05404 -0.05490 -1.40576 D26 0.72657 -0.00224 0.00000 -0.06436 -0.06469 0.66188 D27 -3.07176 -0.00029 0.00000 -0.04478 -0.04483 -3.11659 D28 1.12661 -0.00232 0.00000 -0.04215 -0.04260 1.08400 D29 -3.07915 -0.00212 0.00000 -0.05246 -0.05239 -3.13154 D30 -0.59429 -0.00017 0.00000 -0.03288 -0.03253 -0.62682 D31 0.75974 0.00000 0.00000 -0.01718 -0.01789 0.74185 D32 -2.00874 -0.00074 0.00000 0.00455 0.00438 -2.00436 D33 -0.68536 0.00386 0.00000 0.00085 0.00054 -0.68482 D34 2.82934 0.00313 0.00000 0.02258 0.02281 2.85216 D35 3.07783 -0.00124 0.00000 -0.00014 -0.00082 3.07701 D36 0.30935 -0.00197 0.00000 0.02159 0.02145 0.33081 D37 -0.72167 0.00076 0.00000 0.02356 0.02464 -0.69703 D38 0.66819 -0.00483 0.00000 0.02163 0.02169 0.68989 D39 -3.07468 0.00322 0.00000 0.02279 0.02323 -3.05145 D40 2.04777 0.00111 0.00000 0.00093 0.00143 2.04920 D41 -2.84555 -0.00448 0.00000 -0.00100 -0.00152 -2.84707 D42 -0.30524 0.00356 0.00000 0.00016 0.00002 -0.30522 Item Value Threshold Converged? Maximum Force 0.015933 0.000450 NO RMS Force 0.004413 0.000300 NO Maximum Displacement 0.200949 0.001800 NO RMS Displacement 0.072403 0.001200 NO Predicted change in Energy=-4.765514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120730 -1.055912 0.082069 2 6 0 -1.344328 0.234607 -0.386817 3 6 0 -0.405757 0.850438 -1.207422 4 6 0 0.421399 -0.879515 1.184080 5 6 0 1.352985 -0.222026 0.381899 6 6 0 1.124266 1.090341 -0.035093 7 1 0 -1.830746 -1.471545 0.777328 8 1 0 -2.054033 0.847144 0.140401 9 1 0 2.029748 -0.823566 -0.199245 10 1 0 0.684710 1.778162 0.663712 11 1 0 1.811254 1.554355 -0.721143 12 1 0 -0.710164 -1.775541 -0.601869 13 1 0 -0.574963 1.859852 -1.542010 14 1 0 0.098088 0.248120 -1.941897 15 1 0 -0.069994 -0.323914 1.961066 16 1 0 0.588267 -1.911000 1.444939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391147 0.000000 3 C 2.410009 1.390523 0.000000 4 C 1.903604 2.612811 3.065323 0.000000 5 C 2.627647 2.841644 2.601787 1.394145 0.000000 6 C 3.108076 2.636276 1.942390 2.420896 1.395887 7 H 1.077153 2.121979 3.370672 2.363917 3.442936 8 H 2.120396 1.075565 2.129190 3.193490 3.578997 9 H 3.171535 3.541088 3.122562 2.122147 1.075912 10 H 3.410263 2.757384 2.356041 2.720912 2.127618 11 H 4.006891 3.436744 2.376364 3.388996 2.140617 12 H 1.074338 2.118752 2.712033 2.296283 2.763656 13 H 3.381889 2.137244 1.076799 3.991044 3.428210 14 H 2.698603 2.121090 1.075221 3.338836 2.682505 15 H 2.273873 2.729181 3.395756 1.074182 2.128150 16 H 2.347182 3.419633 3.955836 1.076965 2.137166 6 7 8 9 10 6 C 0.000000 7 H 3.994419 0.000000 8 H 3.192418 2.414923 0.000000 9 H 2.123648 4.034475 4.425369 0.000000 10 H 1.074540 4.111085 2.939619 3.053327 0.000000 11 H 1.076069 4.966453 4.022791 2.444304 1.799170 12 H 3.449587 1.802859 3.038984 2.928392 4.021961 13 H 2.397984 4.249062 2.458400 3.973445 2.541388 14 H 2.323419 3.751244 3.053919 2.813655 3.078042 15 H 2.722321 2.412165 2.936427 3.053771 2.582911 16 H 3.389076 2.547636 4.036202 2.442073 3.772205 11 12 13 14 15 11 H 0.000000 12 H 4.178515 0.000000 13 H 2.541886 3.757423 0.000000 14 H 2.476172 2.558154 1.791811 0.000000 15 H 3.776405 3.014246 4.158770 3.948240 0.000000 16 H 4.265711 2.427694 4.949171 4.046323 1.794028 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526309 -0.070434 -0.231781 2 6 0 -0.898040 1.072860 0.251384 3 6 0 0.324627 1.472338 -0.276875 4 6 0 -0.332209 -1.477887 0.233952 5 6 0 0.906369 -1.063473 -0.253719 6 6 0 1.536074 0.060903 0.282704 7 1 0 -2.432367 -0.392960 0.253290 8 1 0 -1.187740 1.436106 1.221418 9 1 0 1.183208 -1.368591 -1.247626 10 1 0 1.484080 0.216454 1.344654 11 1 0 2.450254 0.416342 -0.159861 12 1 0 -1.518036 -0.238670 -1.292832 13 1 0 0.816257 2.342744 0.123360 14 1 0 0.482579 1.355068 -1.333946 15 1 0 -0.512862 -1.420862 1.291298 16 1 0 -0.828446 -2.311471 -0.233746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6087059 4.2566124 2.5449231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1585928173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.934414 0.004522 0.009807 0.356025 Ang= 41.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616778696 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001576668 -0.005876854 -0.005795253 2 6 -0.005178963 0.006973068 -0.002511134 3 6 -0.006939143 -0.001542172 -0.008085052 4 6 -0.001330782 0.001907210 0.007908132 5 6 0.005749725 0.003073231 -0.002735554 6 6 0.003798473 -0.005105420 0.007603739 7 1 -0.000705955 -0.001307213 -0.001946007 8 1 0.001846703 0.001722466 0.000915970 9 1 -0.000079512 -0.000087092 -0.000398720 10 1 -0.000629091 0.000533837 -0.000697930 11 1 0.002278940 -0.000759233 0.001646204 12 1 -0.001678639 -0.001742878 -0.000532160 13 1 -0.001622568 0.000030512 0.001076529 14 1 -0.000625371 0.000294209 -0.000495451 15 1 0.003683218 0.000832261 0.003182303 16 1 0.003009632 0.001054068 0.000864384 ------------------------------------------------------------------- Cartesian Forces: Max 0.008085052 RMS 0.003395738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014544531 RMS 0.003697525 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10338 0.00576 0.01469 0.01680 0.02055 Eigenvalues --- 0.02179 0.02318 0.02497 0.02823 0.02929 Eigenvalues --- 0.03178 0.04097 0.04466 0.06266 0.06634 Eigenvalues --- 0.08441 0.08843 0.09114 0.10906 0.11303 Eigenvalues --- 0.11942 0.12650 0.13277 0.14964 0.15353 Eigenvalues --- 0.16239 0.20018 0.28467 0.36031 0.36033 Eigenvalues --- 0.36046 0.36055 0.36058 0.36060 0.36060 Eigenvalues --- 0.36125 0.36371 0.36373 0.40370 0.41776 Eigenvalues --- 0.45895 0.473771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 D37 D39 A10 D22 1 0.27454 0.24058 0.24024 -0.23775 0.21439 D40 D42 D3 D1 A25 1 0.21328 0.21294 0.21083 0.19698 -0.17056 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02291 0.14666 -0.00023 -0.10338 2 R2 -0.65407 0.04382 0.00132 0.00576 3 R3 0.00170 0.00134 0.00319 0.01469 4 R4 0.00130 -0.00428 0.00051 0.01680 5 R5 -0.02577 -0.11018 0.00005 0.02055 6 R6 -0.00005 -0.00118 0.00133 0.02179 7 R7 0.64399 -0.14853 0.00323 0.02318 8 R8 -0.00187 -0.00090 -0.00026 0.02497 9 R9 -0.00163 0.00091 0.00295 0.02823 10 R10 -0.02504 0.11509 -0.00172 0.02929 11 R11 -0.00167 -0.00089 -0.00075 0.03178 12 R12 -0.00187 0.00347 0.00052 0.04097 13 R13 0.02433 -0.14884 -0.00319 0.04466 14 R14 -0.00003 0.00098 0.00037 0.06266 15 R15 0.00131 -0.00406 0.00381 0.06634 16 R16 0.00167 -0.00122 -0.00207 0.08441 17 A1 0.06585 0.16426 -0.00077 0.08843 18 A2 0.00024 -0.11744 0.00241 0.09114 19 A3 -0.02010 0.01525 -0.00011 0.10906 20 A4 -0.03589 -0.04256 -0.00429 0.11303 21 A5 0.03473 0.05027 -0.00257 0.11942 22 A6 -0.01765 -0.00390 0.00175 0.12650 23 A7 -0.01684 0.01389 0.00515 0.13277 24 A8 0.00054 -0.01329 -0.00024 0.14964 25 A9 0.01376 0.01293 -0.00416 0.15353 26 A10 -0.07575 -0.23775 0.00091 0.16239 27 A11 0.01012 0.10898 -0.00029 0.20018 28 A12 0.01078 -0.01050 -0.01953 0.28467 29 A13 0.03478 0.06625 -0.00002 0.36031 30 A14 -0.02374 -0.04183 0.00030 0.36033 31 A15 0.01484 0.01783 -0.00018 0.36046 32 A16 -0.07761 0.27454 0.00009 0.36055 33 A17 -0.02313 0.02962 -0.00015 0.36058 34 A18 0.03384 -0.05070 0.00008 0.36060 35 A19 0.01316 -0.00681 0.00005 0.36060 36 A20 0.00613 -0.12366 0.00178 0.36125 37 A21 0.01539 -0.01171 0.00023 0.36371 38 A22 -0.01891 -0.04919 0.00023 0.36373 39 A23 0.01372 0.00492 -0.00282 0.40370 40 A24 0.00226 0.03389 -0.01184 0.41776 41 A25 0.06638 -0.17056 -0.02075 0.45895 42 A26 0.03197 -0.11894 -0.00971 0.47377 43 A27 -0.03662 0.05112 0.000001000.00000 44 A28 -0.01742 0.02009 0.000001000.00000 45 A29 -0.00008 0.09992 0.000001000.00000 46 A30 -0.01707 0.03654 0.000001000.00000 47 D1 0.08788 0.19698 0.000001000.00000 48 D2 0.09298 0.15211 0.000001000.00000 49 D3 0.05335 0.21083 0.000001000.00000 50 D4 0.05844 0.16596 0.000001000.00000 51 D5 -0.01280 0.04043 0.000001000.00000 52 D6 -0.00771 -0.00444 0.000001000.00000 53 D7 -0.00101 0.09315 0.000001000.00000 54 D8 0.05622 -0.04872 0.000001000.00000 55 D9 0.09546 0.03380 0.000001000.00000 56 D10 -0.09445 0.07776 0.000001000.00000 57 D11 -0.03723 -0.06411 0.000001000.00000 58 D12 0.00201 0.01841 0.000001000.00000 59 D13 -0.05634 0.05617 0.000001000.00000 60 D14 0.00089 -0.08569 0.000001000.00000 61 D15 0.04012 -0.00317 0.000001000.00000 62 D16 0.02670 0.08362 0.000001000.00000 63 D17 -0.00016 0.07336 0.000001000.00000 64 D18 -0.06535 -0.12747 0.000001000.00000 65 D19 0.01887 0.12366 0.000001000.00000 66 D20 -0.00800 0.11341 0.000001000.00000 67 D21 -0.07319 -0.08742 0.000001000.00000 68 D22 0.00359 0.21439 0.000001000.00000 69 D23 0.04742 0.14018 0.000001000.00000 70 D24 0.09744 0.08188 0.000001000.00000 71 D25 -0.09495 0.06171 0.000001000.00000 72 D26 -0.05112 -0.01250 0.000001000.00000 73 D27 -0.00109 -0.07080 0.000001000.00000 74 D28 -0.04456 0.13849 0.000001000.00000 75 D29 -0.00073 0.06428 0.000001000.00000 76 D30 0.04930 0.00598 0.000001000.00000 77 D31 -0.02450 0.07562 0.000001000.00000 78 D32 -0.01704 0.09653 0.000001000.00000 79 D33 0.06589 -0.14532 0.000001000.00000 80 D34 0.07336 -0.12441 0.000001000.00000 81 D35 0.00090 0.10304 0.000001000.00000 82 D36 0.00837 0.12395 0.000001000.00000 83 D37 -0.08886 0.24058 0.000001000.00000 84 D38 0.01232 -0.05096 0.000001000.00000 85 D39 -0.05512 0.24024 0.000001000.00000 86 D40 -0.09379 0.21328 0.000001000.00000 87 D41 0.00738 -0.07826 0.000001000.00000 88 D42 -0.06006 0.21294 0.000001000.00000 RFO step: Lambda0=4.993826619D-07 Lambda=-5.33439568D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03862592 RMS(Int)= 0.00086137 Iteration 2 RMS(Cart)= 0.00062644 RMS(Int)= 0.00030427 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00030427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62889 0.00233 0.00000 -0.00003 -0.00046 2.62842 R2 5.87341 0.01090 0.00000 0.09106 0.09151 5.96492 R3 2.03552 -0.00029 0.00000 -0.00199 -0.00199 2.03353 R4 2.03020 0.00086 0.00000 0.00072 0.00072 2.03092 R5 2.62771 -0.00733 0.00000 -0.00701 -0.00743 2.62028 R6 2.03252 0.00021 0.00000 0.00073 0.00073 2.03325 R7 5.79262 0.01454 0.00000 0.13429 0.13459 5.92722 R8 2.03486 -0.00005 0.00000 -0.00155 -0.00155 2.03330 R9 2.03187 -0.00012 0.00000 -0.00178 -0.00178 2.03010 R10 2.63455 -0.00350 0.00000 -0.00664 -0.00707 2.62749 R11 2.02991 0.00105 0.00000 0.00032 0.00032 2.03023 R12 2.03517 -0.00033 0.00000 -0.00134 -0.00134 2.03382 R13 2.63784 -0.01120 0.00000 -0.01477 -0.01520 2.62264 R14 2.03318 0.00021 0.00000 0.00048 0.00048 2.03366 R15 2.03059 0.00015 0.00000 -0.00056 -0.00056 2.03003 R16 2.03348 0.00008 0.00000 -0.00064 -0.00064 2.03284 A1 1.00368 0.00655 0.00000 0.00201 0.00160 1.00528 A2 2.05959 -0.00441 0.00000 0.00619 0.00644 2.06603 A3 2.05809 0.00151 0.00000 0.01538 0.01513 2.07322 A4 2.44480 -0.00165 0.00000 -0.00275 -0.00280 2.44199 A5 1.73403 0.00114 0.00000 -0.01599 -0.01595 1.71809 A6 1.98706 -0.00018 0.00000 0.00098 0.00040 1.98746 A7 2.09585 -0.00424 0.00000 0.00109 -0.00008 2.09577 A8 2.05912 0.00371 0.00000 0.01058 0.01108 2.07020 A9 2.07423 0.00098 0.00000 -0.00736 -0.00685 2.06737 A10 1.01429 0.00707 0.00000 0.00452 0.00424 1.01853 A11 2.08572 -0.00480 0.00000 -0.00003 0.00050 2.08622 A12 2.06159 0.00054 0.00000 0.01104 0.01069 2.07228 A13 2.52158 -0.00366 0.00000 -0.04900 -0.04906 2.47252 A14 1.66126 0.00065 0.00000 0.00677 0.00644 1.66770 A15 1.96764 0.00181 0.00000 0.01723 0.01624 1.98387 A16 1.00658 0.00729 0.00000 0.00173 0.00126 1.00784 A17 1.72033 0.00030 0.00000 0.00796 0.00795 1.72828 A18 2.45170 -0.00119 0.00000 -0.01442 -0.01429 2.43741 A19 2.06911 0.00015 0.00000 0.00624 0.00626 2.07538 A20 2.08005 -0.00507 0.00000 -0.01615 -0.01608 2.06397 A21 1.97259 0.00095 0.00000 0.01022 0.01020 1.98279 A22 2.10109 -0.00568 0.00000 0.00315 0.00255 2.10364 A23 2.05718 0.00368 0.00000 0.00718 0.00702 2.06420 A24 2.05709 0.00249 0.00000 0.00520 0.00498 2.06207 A25 0.99782 0.00809 0.00000 0.01360 0.01364 1.01146 A26 1.69313 -0.00053 0.00000 -0.01784 -0.01817 1.67496 A27 2.47018 -0.00225 0.00000 -0.01317 -0.01336 2.45682 A28 2.06526 0.00073 0.00000 0.01278 0.01279 2.07805 A29 2.08433 -0.00502 0.00000 0.00105 0.00117 2.08550 A30 1.98204 0.00152 0.00000 0.00675 0.00607 1.98811 D1 0.72489 0.00396 0.00000 0.04834 0.04824 0.77313 D2 -2.06582 0.00230 0.00000 0.03628 0.03627 -2.02955 D3 3.05870 0.00447 0.00000 0.04301 0.04274 3.10145 D4 0.26799 0.00281 0.00000 0.03095 0.03077 0.29877 D5 -0.72617 -0.00049 0.00000 0.07929 0.07947 -0.64670 D6 2.76630 -0.00215 0.00000 0.06722 0.06750 2.83380 D7 -3.09407 -0.00128 0.00000 -0.01981 -0.01966 -3.11373 D8 1.10659 -0.00072 0.00000 -0.04424 -0.04404 1.06255 D9 -1.39513 0.00098 0.00000 0.00450 0.00439 -1.39074 D10 1.51175 -0.00232 0.00000 -0.03365 -0.03341 1.47833 D11 -0.57078 -0.00176 0.00000 -0.05808 -0.05779 -0.62857 D12 -3.07250 -0.00005 0.00000 -0.00933 -0.00936 -3.08186 D13 -1.04785 -0.00113 0.00000 0.00837 0.00834 -1.03951 D14 -3.13037 -0.00058 0.00000 -0.01606 -0.01604 3.13677 D15 0.65109 0.00113 0.00000 0.03269 0.03239 0.68348 D16 -0.69333 -0.00522 0.00000 -0.05862 -0.05837 -0.75170 D17 -3.11114 -0.00337 0.00000 -0.00112 -0.00064 -3.11178 D18 0.66404 0.00007 0.00000 -0.05462 -0.05471 0.60933 D19 2.09437 -0.00301 0.00000 -0.04287 -0.04285 2.05152 D20 -0.32343 -0.00116 0.00000 0.01463 0.01487 -0.30856 D21 -2.83144 0.00228 0.00000 -0.03887 -0.03919 -2.87063 D22 -3.10372 -0.00129 0.00000 -0.00224 -0.00231 -3.10603 D23 -1.03608 -0.00255 0.00000 -0.00015 -0.00009 -1.03616 D24 1.46864 -0.00179 0.00000 0.01553 0.01563 1.48427 D25 -1.40576 0.00124 0.00000 0.02569 0.02530 -1.38047 D26 0.66188 -0.00002 0.00000 0.02778 0.02752 0.68940 D27 -3.11659 0.00074 0.00000 0.04346 0.04324 -3.07335 D28 1.08400 0.00030 0.00000 -0.00987 -0.00984 1.07416 D29 -3.13154 -0.00097 0.00000 -0.00778 -0.00762 -3.13916 D30 -0.62682 -0.00021 0.00000 0.00789 0.00810 -0.61873 D31 0.74185 0.00266 0.00000 0.03547 0.03510 0.77695 D32 -2.00436 0.00069 0.00000 -0.00895 -0.00919 -2.01355 D33 -0.68482 -0.00231 0.00000 0.02813 0.02807 -0.65675 D34 2.85216 -0.00428 0.00000 -0.01629 -0.01622 2.83594 D35 3.07701 0.00419 0.00000 0.02404 0.02390 3.10091 D36 0.33081 0.00222 0.00000 -0.02038 -0.02039 0.31041 D37 -0.69703 -0.00453 0.00000 -0.05229 -0.05207 -0.74910 D38 0.68989 -0.00040 0.00000 -0.07722 -0.07728 0.61260 D39 -3.05145 -0.00482 0.00000 -0.03821 -0.03797 -3.08942 D40 2.04920 -0.00230 0.00000 -0.00744 -0.00738 2.04181 D41 -2.84707 0.00183 0.00000 -0.03236 -0.03260 -2.87967 D42 -0.30522 -0.00259 0.00000 0.00665 0.00672 -0.29850 Item Value Threshold Converged? Maximum Force 0.014545 0.000450 NO RMS Force 0.003698 0.000300 NO Maximum Displacement 0.105973 0.001800 NO RMS Displacement 0.038566 0.001200 NO Predicted change in Energy=-2.892969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163076 -1.063612 0.038503 2 6 0 -1.366500 0.241235 -0.398073 3 6 0 -0.445838 0.843057 -1.242369 4 6 0 0.458108 -0.868733 1.225543 5 6 0 1.368968 -0.225590 0.394923 6 6 0 1.150341 1.083267 -0.011522 7 1 0 -1.875223 -1.490786 0.722868 8 1 0 -2.042986 0.869796 0.154149 9 1 0 2.047536 -0.829692 -0.181916 10 1 0 0.680724 1.769393 0.668694 11 1 0 1.840699 1.548543 -0.692786 12 1 0 -0.732224 -1.775629 -0.641510 13 1 0 -0.597692 1.862093 -1.552581 14 1 0 0.053673 0.238610 -1.976680 15 1 0 -0.020856 -0.306040 2.005412 16 1 0 0.644346 -1.895912 1.487346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390901 0.000000 3 C 2.406335 1.386594 0.000000 4 C 2.018732 2.682788 3.136547 0.000000 5 C 2.690829 2.886097 2.667630 1.390405 0.000000 6 C 3.156500 2.681963 2.029894 2.412430 1.387841 7 H 1.076098 2.124902 3.369291 2.466590 3.497577 8 H 2.127365 1.075952 2.121759 3.228907 3.591556 9 H 3.226660 3.584585 3.184268 2.123381 1.076168 10 H 3.438409 2.768462 2.404038 2.705429 2.128048 11 H 4.047320 3.475922 2.455199 3.381533 2.133820 12 H 1.074718 2.128217 2.701955 2.392747 2.809239 13 H 3.378011 2.133338 1.075977 4.036099 3.466835 14 H 2.690209 2.123417 1.074281 3.412332 2.751361 15 H 2.397355 2.808382 3.471183 1.074349 2.128792 16 H 2.461431 3.487937 4.017685 1.076253 2.123309 6 7 8 9 10 6 C 0.000000 7 H 4.039693 0.000000 8 H 3.204740 2.433914 0.000000 9 H 2.119766 4.079671 4.442249 0.000000 10 H 1.074246 4.143014 2.914211 3.057280 0.000000 11 H 1.075730 5.004965 4.032494 2.441265 1.802205 12 H 3.480549 1.802529 3.057686 2.972051 4.034877 13 H 2.457041 4.248712 2.446723 4.015179 2.564567 14 H 2.403741 3.741526 3.055292 2.887549 3.120015 15 H 2.714756 2.547002 2.983081 3.055628 2.566408 16 H 3.373150 2.663978 4.080234 2.427386 3.755792 11 12 13 14 15 11 H 0.000000 12 H 4.203889 0.000000 13 H 2.604479 3.752488 0.000000 14 H 2.560814 2.541156 1.799953 0.000000 15 H 3.766316 3.109973 4.206287 4.019858 0.000000 16 H 4.248353 2.538000 4.990633 4.111515 1.799605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067868 -1.135896 -0.239942 2 6 0 -1.412286 0.107163 0.280428 3 6 0 -0.884541 1.263200 -0.274286 4 6 0 0.888096 -1.272690 0.240447 5 6 0 1.412478 -0.093247 -0.276434 6 6 0 1.065738 1.132966 0.273362 7 1 0 -1.463623 -2.016635 0.235099 8 1 0 -1.816515 0.154782 1.276422 9 1 0 1.809326 -0.107159 -1.276662 10 1 0 0.902316 1.202352 1.332835 11 1 0 1.442957 2.037688 -0.169784 12 1 0 -0.940350 -1.234856 -1.302470 13 1 0 -1.135160 2.218558 0.152571 14 1 0 -0.713733 1.295973 -1.334395 15 1 0 0.753475 -1.359560 1.302782 16 1 0 1.151608 -2.200116 -0.237845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5995424 4.0146255 2.4677164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6347958864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.920851 -0.004143 -0.006989 -0.389829 Ang= -45.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619155791 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000985811 -0.000301449 0.001802456 2 6 0.000984390 0.000924942 -0.001484887 3 6 -0.001910205 0.001484671 -0.001805994 4 6 -0.001194512 -0.001825649 0.001014884 5 6 0.000507375 0.002247370 -0.001531630 6 6 0.000530591 -0.001575316 0.000234864 7 1 0.000644999 -0.000893058 0.000290477 8 1 0.000772900 -0.000231143 0.000592674 9 1 -0.000572770 -0.000015759 -0.000160622 10 1 -0.000347224 -0.000178525 -0.000362374 11 1 0.000743616 -0.000327672 0.000454508 12 1 0.000276311 0.000251899 0.000409154 13 1 -0.000651698 0.000023688 0.000340035 14 1 0.000691959 0.000208947 0.000455976 15 1 -0.000689352 0.000380678 -0.000578839 16 1 -0.000772192 -0.000173623 0.000329318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247370 RMS 0.000921855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003121646 RMS 0.000871171 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10187 0.00742 0.01044 0.01778 0.02023 Eigenvalues --- 0.02213 0.02354 0.02619 0.02872 0.03067 Eigenvalues --- 0.03497 0.03910 0.04713 0.06189 0.06801 Eigenvalues --- 0.08468 0.08748 0.09228 0.10957 0.11414 Eigenvalues --- 0.11987 0.12647 0.13464 0.15157 0.15370 Eigenvalues --- 0.15806 0.19822 0.28500 0.36031 0.36033 Eigenvalues --- 0.36046 0.36053 0.36058 0.36060 0.36060 Eigenvalues --- 0.36132 0.36371 0.36377 0.40254 0.41856 Eigenvalues --- 0.46157 0.473351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A10 D3 D42 D1 1 0.25724 -0.24586 0.21903 0.21713 0.21648 D39 D40 D37 D22 A25 1 0.21538 0.20562 0.20386 0.19181 -0.17712 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 0.6775 Tangent TS vect // Eig F Eigenval 1 R1 0.02336 0.05653 -0.00138 0.03910 2 R2 -0.64791 0.47439 -0.00102 0.00742 3 R3 0.00168 0.00105 0.00097 0.01044 4 R4 0.00133 0.00170 -0.00021 0.01778 5 R5 -0.02626 -0.01525 0.00041 0.02023 6 R6 -0.00003 -0.00037 0.00035 0.02213 7 R7 0.64609 -0.34580 -0.00001 0.02354 8 R8 -0.00188 0.00014 -0.00045 0.02619 9 R9 -0.00164 0.00422 0.00013 0.02872 10 R10 -0.02579 0.02197 -0.00008 0.03067 11 R11 -0.00164 -0.00151 0.00092 0.03497 12 R12 -0.00188 0.00074 0.00464 -0.10187 13 R13 0.02363 0.00145 0.00072 0.04713 14 R14 -0.00002 -0.00113 0.00060 0.06189 15 R15 0.00131 0.00307 -0.00044 0.06801 16 R16 0.00167 -0.00108 0.00005 0.08468 17 A1 0.06739 -0.09942 -0.00044 0.08748 18 A2 -0.00011 -0.00024 -0.00025 0.09228 19 A3 -0.01795 0.10906 -0.00013 0.10957 20 A4 -0.03826 0.01830 -0.00061 0.11414 21 A5 0.03384 -0.04689 -0.00084 0.11987 22 A6 -0.01701 0.00501 0.00061 0.12647 23 A7 -0.01711 0.00190 -0.00116 0.13464 24 A8 0.00013 -0.00552 0.00020 0.15157 25 A9 0.01484 0.03700 -0.00107 0.15370 26 A10 -0.07863 0.01428 0.00024 0.15806 27 A11 0.00727 0.16768 -0.00331 0.19822 28 A12 0.01072 -0.17917 0.00327 0.28500 29 A13 0.03675 -0.01314 0.00009 0.36031 30 A14 -0.02335 0.07465 0.00018 0.36033 31 A15 0.01529 -0.07255 -0.00003 0.36046 32 A16 -0.07928 0.01428 0.00015 0.36053 33 A17 -0.02391 0.05861 -0.00007 0.36058 34 A18 0.03475 -0.08339 -0.00002 0.36060 35 A19 0.01385 -0.03373 0.00007 0.36060 36 A20 0.00625 0.03419 -0.00050 0.36132 37 A21 0.01514 -0.00171 -0.00017 0.36371 38 A22 -0.01860 0.00597 -0.00040 0.36377 39 A23 0.01535 0.00089 0.00238 0.40254 40 A24 0.00109 0.01531 -0.00132 0.41856 41 A25 0.06809 -0.07584 0.00046 0.46157 42 A26 0.03104 -0.01096 0.00221 0.47335 43 A27 -0.03913 0.03826 0.000001000.00000 44 A28 -0.01582 -0.03696 0.000001000.00000 45 A29 0.00072 0.09106 0.000001000.00000 46 A30 -0.01692 -0.02986 0.000001000.00000 47 D1 0.09242 0.01870 0.000001000.00000 48 D2 0.09653 -0.09819 0.000001000.00000 49 D3 0.05647 0.02638 0.000001000.00000 50 D4 0.06058 -0.09051 0.000001000.00000 51 D5 -0.01032 0.22609 0.000001000.00000 52 D6 -0.00621 0.10920 0.000001000.00000 53 D7 -0.00087 -0.08196 0.000001000.00000 54 D8 0.05592 -0.06367 0.000001000.00000 55 D9 0.09556 -0.03610 0.000001000.00000 56 D10 -0.09514 0.03887 0.000001000.00000 57 D11 -0.03834 0.05716 0.000001000.00000 58 D12 0.00129 0.08473 0.000001000.00000 59 D13 -0.05627 0.09675 0.000001000.00000 60 D14 0.00053 0.11504 0.000001000.00000 61 D15 0.04016 0.14261 0.000001000.00000 62 D16 0.02790 -0.15281 0.000001000.00000 63 D17 0.00083 -0.08885 0.000001000.00000 64 D18 -0.06633 0.09261 0.000001000.00000 65 D19 0.02099 -0.04424 0.000001000.00000 66 D20 -0.00608 0.01973 0.000001000.00000 67 D21 -0.07324 0.20119 0.000001000.00000 68 D22 0.00229 -0.04911 0.000001000.00000 69 D23 0.04686 -0.12875 0.000001000.00000 70 D24 0.09712 -0.16133 0.000001000.00000 71 D25 -0.09435 0.25303 0.000001000.00000 72 D26 -0.04977 0.17338 0.000001000.00000 73 D27 0.00049 0.14080 0.000001000.00000 74 D28 -0.04562 0.21874 0.000001000.00000 75 D29 -0.00104 0.13910 0.000001000.00000 76 D30 0.04922 0.10652 0.000001000.00000 77 D31 -0.02706 0.06663 0.000001000.00000 78 D32 -0.02058 -0.00691 0.000001000.00000 79 D33 0.06612 -0.04557 0.000001000.00000 80 D34 0.07260 -0.11911 0.000001000.00000 81 D35 0.00058 -0.04299 0.000001000.00000 82 D36 0.00705 -0.11653 0.000001000.00000 83 D37 -0.09229 -0.05875 0.000001000.00000 84 D38 0.01002 -0.09894 0.000001000.00000 85 D39 -0.05767 -0.06121 0.000001000.00000 86 D40 -0.09595 0.01187 0.000001000.00000 87 D41 0.00636 -0.02832 0.000001000.00000 88 D42 -0.06133 0.00941 0.000001000.00000 RFO step: Lambda0=3.914509821D-02 Lambda=-2.36228675D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.015 Iteration 1 RMS(Cart)= 0.05018347 RMS(Int)= 0.00208325 Iteration 2 RMS(Cart)= 0.00228652 RMS(Int)= 0.00063865 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00063864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62842 0.00242 0.00000 0.02587 0.02621 2.65463 R2 5.96492 -0.00153 0.00000 0.20442 0.20415 6.16907 R3 2.03353 0.00011 0.00000 0.00046 0.00046 2.03399 R4 2.03092 -0.00032 0.00000 0.00065 0.00065 2.03157 R5 2.62028 -0.00042 0.00000 -0.00780 -0.00807 2.61221 R6 2.03325 -0.00032 0.00000 -0.00019 -0.00019 2.03306 R7 5.92722 0.00010 0.00000 -0.14958 -0.14937 5.77785 R8 2.03330 0.00002 0.00000 0.00004 0.00004 2.03334 R9 2.03010 -0.00011 0.00000 0.00180 0.00180 2.03189 R10 2.62749 0.00240 0.00000 0.01066 0.01041 2.63790 R11 2.03023 0.00009 0.00000 -0.00067 -0.00067 2.02956 R12 2.03382 0.00011 0.00000 0.00035 0.00035 2.03418 R13 2.62264 -0.00173 0.00000 -0.00120 -0.00087 2.62177 R14 2.03366 -0.00027 0.00000 -0.00049 -0.00049 2.03318 R15 2.03003 -0.00019 0.00000 0.00125 0.00125 2.03128 R16 2.03284 0.00005 0.00000 -0.00048 -0.00048 2.03235 A1 1.00528 0.00084 0.00000 -0.04083 -0.03935 0.96593 A2 2.06603 -0.00043 0.00000 -0.00111 -0.00174 2.06429 A3 2.07322 0.00028 0.00000 0.04762 0.04537 2.11859 A4 2.44199 -0.00043 0.00000 0.00717 0.00682 2.44881 A5 1.71809 -0.00006 0.00000 -0.02021 -0.01877 1.69931 A6 1.98746 0.00011 0.00000 0.00217 0.00096 1.98842 A7 2.09577 0.00138 0.00000 0.00109 0.00087 2.09664 A8 2.07020 -0.00120 0.00000 -0.00260 -0.00293 2.06727 A9 2.06737 -0.00025 0.00000 0.01599 0.01548 2.08285 A10 1.01853 -0.00312 0.00000 0.00317 0.00345 1.02198 A11 2.08622 0.00192 0.00000 0.07341 0.07419 2.16041 A12 2.07228 -0.00036 0.00000 -0.07698 -0.07774 1.99454 A13 2.47252 0.00091 0.00000 -0.00530 -0.00716 2.46536 A14 1.66770 0.00021 0.00000 0.03170 0.03367 1.70137 A15 1.98387 -0.00056 0.00000 -0.03091 -0.03119 1.95268 A16 1.00784 0.00086 0.00000 0.00911 0.00946 1.01730 A17 1.72828 -0.00054 0.00000 0.02539 0.02608 1.75436 A18 2.43741 -0.00014 0.00000 -0.03648 -0.03712 2.40029 A19 2.07538 0.00027 0.00000 -0.01444 -0.01473 2.06064 A20 2.06397 -0.00058 0.00000 0.01329 0.01399 2.07796 A21 1.98279 0.00036 0.00000 -0.00074 -0.00094 1.98186 A22 2.10364 0.00074 0.00000 0.00211 0.00207 2.10572 A23 2.06420 -0.00071 0.00000 0.00044 0.00004 2.06424 A24 2.06207 -0.00010 0.00000 0.00702 0.00703 2.06910 A25 1.01146 -0.00249 0.00000 -0.03481 -0.03438 0.97708 A26 1.67496 -0.00011 0.00000 -0.00621 -0.00677 1.66819 A27 2.45682 0.00129 0.00000 0.01710 0.01762 2.47444 A28 2.07805 -0.00044 0.00000 -0.01550 -0.01577 2.06228 A29 2.08550 0.00155 0.00000 0.04014 0.03985 2.12536 A30 1.98811 -0.00052 0.00000 -0.01233 -0.01223 1.97588 D1 0.77313 0.00046 0.00000 0.01055 0.00894 0.78207 D2 -2.02955 0.00075 0.00000 -0.04017 -0.04151 -2.07106 D3 3.10145 0.00023 0.00000 0.01366 0.01337 3.11481 D4 0.29877 0.00052 0.00000 -0.03706 -0.03708 0.26168 D5 -0.64670 0.00019 0.00000 0.09905 0.09955 -0.54715 D6 2.83380 0.00049 0.00000 0.04834 0.04910 2.88290 D7 -3.11373 0.00014 0.00000 -0.03420 -0.03430 3.13515 D8 1.06255 -0.00003 0.00000 -0.02835 -0.02889 1.03365 D9 -1.39074 -0.00074 0.00000 -0.01567 -0.01588 -1.40663 D10 1.47833 -0.00031 0.00000 0.01691 0.01716 1.49550 D11 -0.62857 -0.00047 0.00000 0.02276 0.02257 -0.60600 D12 -3.08186 -0.00118 0.00000 0.03543 0.03558 -3.04628 D13 -1.03951 0.00036 0.00000 0.04319 0.04351 -0.99599 D14 3.13677 0.00020 0.00000 0.04904 0.04892 -3.09749 D15 0.68348 -0.00052 0.00000 0.06172 0.06193 0.74542 D16 -0.75170 0.00110 0.00000 -0.06499 -0.06438 -0.81608 D17 -3.11178 0.00117 0.00000 -0.03695 -0.03773 3.13368 D18 0.60933 -0.00050 0.00000 0.03790 0.03679 0.64612 D19 2.05152 0.00062 0.00000 -0.01791 -0.01703 2.03449 D20 -0.30856 0.00069 0.00000 0.01013 0.00962 -0.29894 D21 -2.87063 -0.00098 0.00000 0.08498 0.08413 -2.78650 D22 -3.10603 -0.00015 0.00000 -0.01910 -0.01926 -3.12529 D23 -1.03616 0.00038 0.00000 -0.05388 -0.05403 -1.09019 D24 1.48427 -0.00023 0.00000 -0.06868 -0.06858 1.41569 D25 -1.38047 -0.00103 0.00000 0.10934 0.10910 -1.27136 D26 0.68940 -0.00050 0.00000 0.07456 0.07434 0.76373 D27 -3.07335 -0.00111 0.00000 0.05976 0.05978 -3.01357 D28 1.07416 -0.00035 0.00000 0.09500 0.09510 1.16926 D29 -3.13916 0.00018 0.00000 0.06021 0.06033 -3.07883 D30 -0.61873 -0.00043 0.00000 0.04542 0.04578 -0.57295 D31 0.77695 0.00004 0.00000 0.02990 0.03060 0.80754 D32 -2.01355 0.00031 0.00000 -0.00192 -0.00127 -2.01481 D33 -0.65675 0.00042 0.00000 -0.02048 -0.02009 -0.67684 D34 2.83594 0.00069 0.00000 -0.05230 -0.05195 2.78399 D35 3.10091 0.00021 0.00000 -0.01704 -0.01689 3.08402 D36 0.31041 0.00048 0.00000 -0.04886 -0.04875 0.26166 D37 -0.74910 0.00132 0.00000 -0.02306 -0.02265 -0.77175 D38 0.61260 -0.00024 0.00000 -0.04422 -0.04382 0.56878 D39 -3.08942 0.00073 0.00000 -0.02418 -0.02406 -3.11347 D40 2.04181 0.00093 0.00000 0.00744 0.00792 2.04973 D41 -2.87967 -0.00063 0.00000 -0.01373 -0.01325 -2.89292 D42 -0.29850 0.00035 0.00000 0.00631 0.00651 -0.29199 Item Value Threshold Converged? Maximum Force 0.003122 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.179335 0.001800 NO RMS Displacement 0.050299 0.001200 NO Predicted change in Energy= 4.133413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192824 -1.112864 0.012126 2 6 0 -1.358415 0.228353 -0.371406 3 6 0 -0.434906 0.830669 -1.205174 4 6 0 0.439743 -0.828192 1.209678 5 6 0 1.366925 -0.201686 0.375173 6 6 0 1.190042 1.118383 -0.013357 7 1 0 -1.916081 -1.544566 0.682234 8 1 0 -2.039201 0.842119 0.191868 9 1 0 2.039668 -0.819375 -0.193565 10 1 0 0.711486 1.790257 0.675840 11 1 0 1.879258 1.610901 -0.675968 12 1 0 -0.720032 -1.826799 -0.637889 13 1 0 -0.507552 1.850351 -1.540945 14 1 0 -0.041227 0.184360 -1.968997 15 1 0 0.009602 -0.253447 2.008499 16 1 0 0.573515 -1.868464 1.451884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404770 0.000000 3 C 2.415280 1.382324 0.000000 4 C 2.044614 2.617152 3.057505 0.000000 5 C 2.741235 2.858284 2.609568 1.395914 0.000000 6 C 3.264532 2.723047 2.035599 2.418247 1.387381 7 H 1.076341 2.136443 3.376081 2.518192 3.560300 8 H 2.137901 1.075852 2.127350 3.157695 3.567187 9 H 3.252300 3.560383 3.141578 2.128128 1.075911 10 H 3.534831 2.796562 2.402756 2.686094 2.118452 11 H 4.162939 3.533656 2.498835 3.402505 2.157047 12 H 1.075060 2.168454 2.732260 2.399124 2.832433 13 H 3.415007 2.173170 1.075998 3.954477 3.375800 14 H 2.633214 2.071042 1.075232 3.370544 2.761712 15 H 2.483935 2.787033 3.420613 1.073996 2.124326 16 H 2.400789 3.384284 3.919462 1.076440 2.137043 6 7 8 9 10 6 C 0.000000 7 H 4.150077 0.000000 8 H 3.247530 2.439648 0.000000 9 H 2.123498 4.115929 4.421119 0.000000 10 H 1.074906 4.245609 2.949487 3.054523 0.000000 11 H 1.075475 5.119207 4.086378 2.482878 1.795340 12 H 3.565463 1.803583 3.090602 2.971241 4.105877 13 H 2.398150 4.295572 2.522919 3.928257 2.530573 14 H 2.492579 3.678762 3.015606 2.913720 3.184438 15 H 2.713533 2.670996 2.949239 3.048037 2.538770 16 H 3.383532 2.625901 3.970035 2.440839 3.742662 11 12 13 14 15 11 H 0.000000 12 H 4.309935 0.000000 13 H 2.549977 3.792373 0.000000 14 H 2.719412 2.505471 1.782193 0.000000 15 H 3.765339 3.164044 4.158361 4.001841 0.000000 16 H 4.282370 2.458078 4.894416 4.036634 1.798915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534935 -0.504905 -0.248218 2 6 0 -1.183399 0.736491 0.307425 3 6 0 -0.176938 1.492387 -0.263957 4 6 0 0.177498 -1.498551 0.262355 5 6 0 1.196939 -0.726001 -0.296644 6 6 0 1.529243 0.506557 0.246682 7 1 0 -2.305537 -1.080100 0.235347 8 1 0 -1.505932 0.959287 1.309319 9 1 0 1.510066 -0.945969 -1.302204 10 1 0 1.425928 0.637313 1.308591 11 1 0 2.293894 1.127903 -0.184460 12 1 0 -1.450131 -0.690022 -1.303819 13 1 0 0.134787 2.452685 0.108101 14 1 0 -0.147605 1.449989 -1.337952 15 1 0 0.089461 -1.521074 1.332500 16 1 0 -0.095385 -2.425873 -0.211283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6307598 3.9620772 2.4672639 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2654920310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969772 0.004202 -0.007709 0.243855 Ang= 28.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613115811 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004818599 0.023112738 0.004615251 2 6 -0.009016243 -0.007606315 -0.001704526 3 6 0.000299829 0.001204678 -0.013712151 4 6 0.006938524 -0.006639900 -0.000119428 5 6 0.003534203 -0.005350521 0.005498033 6 6 -0.008274360 -0.006941104 0.002408380 7 1 0.001869251 -0.000089369 0.001227419 8 1 0.001732474 -0.001084402 0.002486888 9 1 -0.001430572 0.000184463 -0.001569499 10 1 -0.000941924 0.000292442 -0.000700165 11 1 0.000756315 -0.004092516 -0.001362149 12 1 -0.001065645 0.003678500 -0.002425521 13 1 -0.008792379 -0.000092559 0.003437951 14 1 0.010974741 0.002203311 0.001859053 15 1 -0.005977164 -0.000054423 -0.002638399 16 1 0.004574352 0.001274978 0.002698861 ------------------------------------------------------------------- Cartesian Forces: Max 0.023112738 RMS 0.005678709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016082019 RMS 0.003826908 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10150 0.00079 0.00772 0.01646 0.01826 Eigenvalues --- 0.02013 0.02389 0.02550 0.02940 0.02999 Eigenvalues --- 0.03440 0.04567 0.05030 0.06101 0.06542 Eigenvalues --- 0.08153 0.08896 0.09212 0.11220 0.11942 Eigenvalues --- 0.12275 0.12845 0.13703 0.15247 0.15567 Eigenvalues --- 0.15622 0.20336 0.28334 0.36032 0.36034 Eigenvalues --- 0.36047 0.36057 0.36060 0.36060 0.36065 Eigenvalues --- 0.36139 0.36371 0.36377 0.41629 0.41846 Eigenvalues --- 0.46059 0.483491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A10 D39 D37 D3 1 0.25807 -0.24579 0.23512 0.22136 0.22090 D1 D42 D40 D22 D4 1 0.21936 0.21802 0.20427 0.18868 0.18548 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02385 0.13044 0.00021 -0.10150 2 R2 -0.65894 -0.02633 0.00089 0.00079 3 R3 0.00163 0.00082 -0.00020 0.00772 4 R4 0.00125 -0.00457 0.00016 0.01646 5 R5 -0.02552 -0.10669 -0.00220 0.01826 6 R6 -0.00006 -0.00088 0.00151 0.02013 7 R7 0.63355 -0.05954 0.00034 0.02389 8 R8 -0.00199 -0.00117 -0.00196 0.02550 9 R9 -0.00174 -0.00063 -0.00039 0.02940 10 R10 -0.02469 0.10584 -0.00051 0.02999 11 R11 -0.00180 -0.00093 -0.00374 0.03440 12 R12 -0.00196 0.00301 -0.01176 0.04567 13 R13 0.02249 -0.14939 0.01270 0.05030 14 R14 -0.00005 0.00142 -0.00126 0.06101 15 R15 0.00124 -0.00488 -0.00876 0.06542 16 R16 0.00158 -0.00115 -0.00096 0.08153 17 A1 0.06056 0.16700 -0.00306 0.08896 18 A2 0.00180 -0.10860 -0.00338 0.09212 19 A3 -0.01390 0.02229 0.00306 0.11220 20 A4 -0.03854 -0.04964 -0.00710 0.11942 21 A5 0.03316 0.04549 0.00762 0.12275 22 A6 -0.01635 0.00225 0.00569 0.12845 23 A7 -0.01966 0.00953 -0.00717 0.13703 24 A8 -0.00159 -0.00886 -0.00175 0.15247 25 A9 0.01872 0.00816 -0.00425 0.15567 26 A10 -0.08363 -0.24579 -0.00611 0.15622 27 A11 0.00903 0.07318 -0.01056 0.20336 28 A12 0.01117 0.03865 0.00189 0.28334 29 A13 0.04521 0.06468 0.00030 0.36032 30 A14 -0.03031 -0.06689 0.00093 0.36034 31 A15 0.01569 0.03775 0.00072 0.36047 32 A16 -0.08305 0.25807 -0.00025 0.36057 33 A17 -0.02707 0.03211 0.00015 0.36060 34 A18 0.03971 -0.03741 -0.00002 0.36060 35 A19 0.01389 -0.00920 -0.00158 0.36065 36 A20 0.00556 -0.12775 0.00091 0.36139 37 A21 0.01564 -0.00916 -0.00003 0.36371 38 A22 -0.01987 -0.04979 -0.00056 0.36377 39 A23 0.01776 0.00842 -0.00860 0.41629 40 A24 -0.00086 0.03599 -0.01541 0.41846 41 A25 0.06402 -0.16075 -0.00002 0.46059 42 A26 0.03297 -0.12229 -0.01308 0.48349 43 A27 -0.04008 0.03861 0.000001000.00000 44 A28 -0.01685 0.02833 0.000001000.00000 45 A29 0.00458 0.08139 0.000001000.00000 46 A30 -0.01768 0.03940 0.000001000.00000 47 D1 0.09436 0.21936 0.000001000.00000 48 D2 0.10092 0.18394 0.000001000.00000 49 D3 0.05167 0.22090 0.000001000.00000 50 D4 0.05823 0.18548 0.000001000.00000 51 D5 -0.01423 0.03904 0.000001000.00000 52 D6 -0.00767 0.00362 0.000001000.00000 53 D7 -0.00138 0.10872 0.000001000.00000 54 D8 0.06152 -0.06054 0.000001000.00000 55 D9 0.10005 0.03921 0.000001000.00000 56 D10 -0.09816 0.06722 0.000001000.00000 57 D11 -0.03527 -0.10205 0.000001000.00000 58 D12 0.00326 -0.00230 0.000001000.00000 59 D13 -0.06153 0.05285 0.000001000.00000 60 D14 0.00137 -0.11642 0.000001000.00000 61 D15 0.03989 -0.01667 0.000001000.00000 62 D16 0.02853 0.08054 0.000001000.00000 63 D17 0.00372 0.10052 0.000001000.00000 64 D18 -0.06128 -0.15883 0.000001000.00000 65 D19 0.01850 0.11348 0.000001000.00000 66 D20 -0.00631 0.13346 0.000001000.00000 67 D21 -0.07130 -0.12589 0.000001000.00000 68 D22 0.00213 0.18868 0.000001000.00000 69 D23 0.04317 0.13234 0.000001000.00000 70 D24 0.09412 0.11111 0.000001000.00000 71 D25 -0.08930 0.01430 0.000001000.00000 72 D26 -0.04826 -0.04204 0.000001000.00000 73 D27 0.00269 -0.06327 0.000001000.00000 74 D28 -0.04024 0.07085 0.000001000.00000 75 D29 0.00081 0.01451 0.000001000.00000 76 D30 0.05176 -0.00672 0.000001000.00000 77 D31 -0.03126 0.07983 0.000001000.00000 78 D32 -0.02084 0.09190 0.000001000.00000 79 D33 0.06249 -0.12045 0.000001000.00000 80 D34 0.07290 -0.10837 0.000001000.00000 81 D35 -0.00266 0.13094 0.000001000.00000 82 D36 0.00775 0.14301 0.000001000.00000 83 D37 -0.09115 0.22136 0.000001000.00000 84 D38 0.01410 -0.08672 0.000001000.00000 85 D39 -0.05383 0.23512 0.000001000.00000 86 D40 -0.09828 0.20427 0.000001000.00000 87 D41 0.00697 -0.10382 0.000001000.00000 88 D42 -0.06096 0.21802 0.000001000.00000 RFO step: Lambda0=4.371907805D-07 Lambda=-1.05550863D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04822017 RMS(Int)= 0.00173627 Iteration 2 RMS(Cart)= 0.00168778 RMS(Int)= 0.00048296 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00048295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65463 -0.01608 0.00000 -0.03513 -0.03482 2.61981 R2 6.16907 -0.00920 0.00000 -0.15804 -0.15817 6.01090 R3 2.03399 -0.00046 0.00000 -0.00094 -0.00094 2.03305 R4 2.03157 -0.00144 0.00000 -0.00342 -0.00342 2.02815 R5 2.61221 0.00187 0.00000 0.01013 0.00973 2.62194 R6 2.03306 -0.00041 0.00000 -0.00099 -0.00099 2.03208 R7 5.77785 0.01182 0.00000 0.16597 0.16616 5.94401 R8 2.03334 -0.00057 0.00000 -0.00092 -0.00092 2.03243 R9 2.03189 0.00137 0.00000 -0.00176 -0.00176 2.03014 R10 2.63790 -0.00773 0.00000 -0.01562 -0.01601 2.62189 R11 2.02956 0.00040 0.00000 0.00036 0.00036 2.02992 R12 2.03418 -0.00006 0.00000 -0.00043 -0.00043 2.03375 R13 2.62177 -0.00150 0.00000 -0.00354 -0.00322 2.61855 R14 2.03318 -0.00017 0.00000 -0.00050 -0.00050 2.03267 R15 2.03128 0.00015 0.00000 -0.00206 -0.00206 2.02922 R16 2.03235 -0.00055 0.00000 -0.00025 -0.00025 2.03211 A1 0.96593 0.00495 0.00000 0.03650 0.03745 1.00338 A2 2.06429 -0.00180 0.00000 0.01334 0.01386 2.07815 A3 2.11859 -0.00240 0.00000 -0.01646 -0.01654 2.10205 A4 2.44881 0.00003 0.00000 -0.01340 -0.01413 2.43468 A5 1.69931 -0.00352 0.00000 -0.02114 -0.02183 1.67749 A6 1.98842 0.00282 0.00000 0.00532 0.00485 1.99327 A7 2.09664 0.00255 0.00000 0.01264 0.01243 2.10906 A8 2.06727 -0.00293 0.00000 -0.00950 -0.00962 2.05766 A9 2.08285 -0.00031 0.00000 -0.01433 -0.01484 2.06801 A10 1.02198 0.00334 0.00000 -0.00211 -0.00252 1.01946 A11 2.16041 -0.00684 0.00000 -0.05545 -0.05544 2.10497 A12 1.99454 0.00668 0.00000 0.07288 0.07231 2.06685 A13 2.46536 0.00172 0.00000 -0.00595 -0.00727 2.45809 A14 1.70137 -0.00369 0.00000 -0.02694 -0.02537 1.67600 A15 1.95268 0.00126 0.00000 0.02338 0.02283 1.97551 A16 1.01730 0.00157 0.00000 -0.01331 -0.01301 1.00430 A17 1.75436 -0.00373 0.00000 -0.03996 -0.03865 1.71571 A18 2.40029 0.00361 0.00000 0.02800 0.02739 2.42768 A19 2.06064 0.00267 0.00000 0.03037 0.02943 2.09007 A20 2.07796 -0.00270 0.00000 -0.01258 -0.01201 2.06596 A21 1.98186 0.00012 0.00000 0.00744 0.00707 1.98892 A22 2.10572 0.00308 0.00000 0.00924 0.00906 2.11477 A23 2.06424 -0.00198 0.00000 -0.00495 -0.00506 2.05918 A24 2.06910 -0.00161 0.00000 -0.00738 -0.00714 2.06197 A25 0.97708 0.00596 0.00000 0.02767 0.02810 1.00518 A26 1.66819 -0.00289 0.00000 -0.00120 -0.00177 1.66642 A27 2.47444 -0.00076 0.00000 -0.00668 -0.00615 2.46829 A28 2.06228 0.00153 0.00000 0.01425 0.01424 2.07651 A29 2.12536 -0.00493 0.00000 -0.03890 -0.03925 2.08610 A30 1.97588 0.00256 0.00000 0.01415 0.01419 1.99007 D1 0.78207 -0.00274 0.00000 -0.01248 -0.01378 0.76829 D2 -2.07106 0.00001 0.00000 0.03322 0.03205 -2.03901 D3 3.11481 -0.00150 0.00000 -0.03165 -0.03160 3.08322 D4 0.26168 0.00126 0.00000 0.01405 0.01423 0.27592 D5 -0.54715 -0.00365 0.00000 -0.02507 -0.02530 -0.57245 D6 2.88290 -0.00089 0.00000 0.02063 0.02053 2.90343 D7 3.13515 0.00235 0.00000 0.02655 0.02644 -3.12159 D8 1.03365 0.00005 0.00000 0.01584 0.01550 1.04915 D9 -1.40663 0.00140 0.00000 -0.00333 -0.00347 -1.41010 D10 1.49550 -0.00035 0.00000 -0.04637 -0.04612 1.44938 D11 -0.60600 -0.00265 0.00000 -0.05708 -0.05706 -0.66306 D12 -3.04628 -0.00130 0.00000 -0.07625 -0.07604 -3.12231 D13 -0.99599 0.00048 0.00000 0.01070 0.01081 -0.98518 D14 -3.09749 -0.00183 0.00000 0.00000 -0.00013 -3.09762 D15 0.74542 -0.00047 0.00000 -0.01918 -0.01910 0.72632 D16 -0.81608 0.00584 0.00000 0.05262 0.05284 -0.76323 D17 3.13368 0.00119 0.00000 0.04915 0.04872 -3.10079 D18 0.64612 -0.00159 0.00000 -0.03144 -0.03239 0.61373 D19 2.03449 0.00263 0.00000 0.00736 0.00764 2.04213 D20 -0.29894 -0.00202 0.00000 0.00389 0.00351 -0.29543 D21 -2.78650 -0.00480 0.00000 -0.07670 -0.07759 -2.86410 D22 -3.12529 0.00232 0.00000 -0.00281 -0.00300 -3.12829 D23 -1.09019 0.00753 0.00000 0.05828 0.05807 -1.03213 D24 1.41569 0.00650 0.00000 0.04222 0.04220 1.45789 D25 -1.27136 -0.00550 0.00000 -0.09343 -0.09352 -1.36488 D26 0.76373 -0.00029 0.00000 -0.03234 -0.03245 0.73128 D27 -3.01357 -0.00132 0.00000 -0.04840 -0.04832 -3.06189 D28 1.16926 -0.00739 0.00000 -0.10546 -0.10521 1.06405 D29 -3.07883 -0.00217 0.00000 -0.04437 -0.04414 -3.12297 D30 -0.57295 -0.00321 0.00000 -0.06043 -0.06001 -0.63295 D31 0.80754 -0.00401 0.00000 -0.02345 -0.02303 0.78451 D32 -2.01481 -0.00192 0.00000 -0.01115 -0.01079 -2.02560 D33 -0.67684 0.00174 0.00000 0.05716 0.05777 -0.61907 D34 2.78399 0.00383 0.00000 0.06946 0.07001 2.85400 D35 3.08402 0.00153 0.00000 0.01150 0.01160 3.09562 D36 0.26166 0.00362 0.00000 0.02380 0.02384 0.28550 D37 -0.77175 0.00394 0.00000 0.00428 0.00470 -0.76705 D38 0.56878 0.00286 0.00000 0.01053 0.01085 0.57963 D39 -3.11347 0.00195 0.00000 -0.00648 -0.00630 -3.11978 D40 2.04973 0.00178 0.00000 -0.00761 -0.00718 2.04255 D41 -2.89292 0.00071 0.00000 -0.00136 -0.00103 -2.89395 D42 -0.29199 -0.00021 0.00000 -0.01837 -0.01818 -0.31017 Item Value Threshold Converged? Maximum Force 0.016082 0.000450 NO RMS Force 0.003827 0.000300 NO Maximum Displacement 0.157749 0.001800 NO RMS Displacement 0.048328 0.001200 NO Predicted change in Energy=-6.049257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180466 -1.067354 0.027771 2 6 0 -1.373956 0.236518 -0.401678 3 6 0 -0.456557 0.852598 -1.240669 4 6 0 0.463191 -0.862652 1.230311 5 6 0 1.364244 -0.226224 0.388845 6 6 0 1.163164 1.082742 -0.018921 7 1 0 -1.881090 -1.498813 0.720884 8 1 0 -2.053762 0.854584 0.157062 9 1 0 2.038931 -0.837950 -0.183519 10 1 0 0.685491 1.769709 0.654123 11 1 0 1.867942 1.543675 -0.687646 12 1 0 -0.692494 -1.782111 -0.606950 13 1 0 -0.591029 1.876397 -1.541471 14 1 0 0.038763 0.255044 -1.983444 15 1 0 -0.033182 -0.302864 2.001109 16 1 0 0.640809 -1.893300 1.484194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386344 0.000000 3 C 2.412302 1.387473 0.000000 4 C 2.046855 2.691965 3.145435 0.000000 5 C 2.704334 2.887351 2.671046 1.387444 0.000000 6 C 3.180833 2.701773 2.041845 2.415595 1.385676 7 H 1.075842 2.128076 3.377295 2.481909 3.501703 8 H 2.114996 1.075329 2.122432 3.230452 3.592302 9 H 3.234469 3.584672 3.194210 2.117188 1.075645 10 H 3.452975 2.776096 2.394912 2.703837 2.124812 11 H 4.077020 3.507184 2.487312 3.382646 2.131922 12 H 1.073249 2.140418 2.720103 2.357232 2.764518 13 H 3.387570 2.145065 1.075514 4.036899 3.459802 14 H 2.698192 2.120872 1.074303 3.428937 2.759759 15 H 2.407232 2.803924 3.467486 1.074186 2.134963 16 H 2.473943 3.485960 4.021075 1.076215 2.121859 6 7 8 9 10 6 C 0.000000 7 H 4.059461 0.000000 8 H 3.229805 2.426147 0.000000 9 H 2.117337 4.076917 4.441937 0.000000 10 H 1.073818 4.156324 2.930534 3.055050 0.000000 11 H 1.075344 5.029507 4.070398 2.440393 1.802673 12 H 3.463615 1.804484 3.064135 2.920859 4.013050 13 H 2.454637 4.263163 2.463474 4.016019 2.541952 14 H 2.410127 3.751698 3.052846 2.904314 3.109538 15 H 2.726109 2.546376 2.970343 3.058197 2.574183 16 H 3.374764 2.664252 4.070978 2.418631 3.756148 11 12 13 14 15 11 H 0.000000 12 H 4.198000 0.000000 13 H 2.624169 3.777342 0.000000 14 H 2.585645 2.565048 1.794649 0.000000 15 H 3.775366 3.069989 4.196456 4.024065 0.000000 16 H 4.246827 2.482527 4.988255 4.123391 1.803039 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146730 -1.075428 -0.245916 2 6 0 -1.410028 0.182101 0.274896 3 6 0 -0.817396 1.314206 -0.265664 4 6 0 0.824452 -1.318930 0.248821 5 6 0 1.402026 -0.171911 -0.276305 6 6 0 1.139582 1.075960 0.265948 7 1 0 -1.578726 -1.938779 0.228890 8 1 0 -1.814330 0.240104 1.269636 9 1 0 1.797065 -0.217901 -1.275725 10 1 0 0.968135 1.158303 1.322788 11 1 0 1.585651 1.949650 -0.174568 12 1 0 -0.953587 -1.200241 -1.294239 13 1 0 -0.994959 2.283738 0.164696 14 1 0 -0.649386 1.346504 -1.326256 15 1 0 0.663363 -1.397732 1.307933 16 1 0 1.025343 -2.259636 -0.233833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896644 3.9843598 2.4501949 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2759516838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976241 -0.003738 0.008094 -0.216502 Ang= -25.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618714955 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004367919 -0.000150119 0.002437496 2 6 -0.000875952 0.000332759 0.000165215 3 6 0.005268796 0.000394035 -0.002725396 4 6 0.000859228 -0.000406265 0.001528808 5 6 0.000637987 -0.002317543 0.002527901 6 6 -0.005333926 0.000739884 -0.001082769 7 1 0.000107201 -0.000356805 -0.000491306 8 1 0.000110408 0.000545955 0.000268021 9 1 0.000011382 -0.000075506 -0.000415751 10 1 0.000940000 0.000331601 0.000650854 11 1 -0.000277983 -0.000435500 -0.000767362 12 1 -0.003273614 0.000704697 -0.003232742 13 1 -0.003038473 -0.000105611 0.000904150 14 1 0.000630118 -0.000050147 0.000206042 15 1 0.000536022 0.000680301 -0.000646623 16 1 -0.000669113 0.000168265 0.000673462 ------------------------------------------------------------------- Cartesian Forces: Max 0.005333926 RMS 0.001734149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002837798 RMS 0.001070534 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10546 0.00947 0.01469 0.01861 0.01909 Eigenvalues --- 0.02110 0.02480 0.02695 0.02937 0.03195 Eigenvalues --- 0.04043 0.04796 0.05162 0.06160 0.06602 Eigenvalues --- 0.08350 0.08637 0.09449 0.11180 0.11954 Eigenvalues --- 0.12512 0.13016 0.13881 0.15281 0.15464 Eigenvalues --- 0.16054 0.20416 0.28885 0.36032 0.36035 Eigenvalues --- 0.36046 0.36058 0.36060 0.36062 0.36067 Eigenvalues --- 0.36149 0.36372 0.36384 0.41684 0.41911 Eigenvalues --- 0.46133 0.484311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 D37 D39 A10 D3 1 0.26970 0.24626 0.24548 -0.21820 0.20396 D22 D40 D42 A1 D33 1 0.19931 0.19885 0.19806 0.18334 -0.18188 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02369 0.13078 -0.00384 -0.10546 2 R2 -0.64853 -0.00833 -0.00019 0.00947 3 R3 0.00166 0.00304 -0.00063 0.01469 4 R4 0.00127 -0.00094 -0.00106 0.01861 5 R5 -0.02621 -0.11060 0.00131 0.01909 6 R6 -0.00005 -0.00104 -0.00046 0.02110 7 R7 0.64543 -0.12077 -0.00068 0.02480 8 R8 -0.00191 0.00024 0.00074 0.02695 9 R9 -0.00165 -0.00044 -0.00045 0.02937 10 R10 -0.02641 0.10950 0.00043 0.03195 11 R11 -0.00166 0.00148 -0.00141 0.04043 12 R12 -0.00188 0.00391 -0.00564 0.04796 13 R13 0.02401 -0.14625 -0.00085 0.05162 14 R14 -0.00004 0.00174 -0.00091 0.06160 15 R15 0.00129 -0.00423 0.00021 0.06602 16 R16 0.00165 -0.00081 -0.00047 0.08350 17 A1 0.06739 0.18334 0.00025 0.08637 18 A2 0.00182 -0.13367 0.00119 0.09449 19 A3 -0.01399 0.01564 0.00045 0.11180 20 A4 -0.03908 -0.03842 -0.00060 0.11954 21 A5 0.02947 0.06828 -0.00157 0.12512 22 A6 -0.01654 0.00143 -0.00248 0.13016 23 A7 -0.01715 0.00148 0.00259 0.13881 24 A8 -0.00010 -0.00496 0.00083 0.15281 25 A9 0.01511 0.01188 0.00093 0.15464 26 A10 -0.08004 -0.21820 0.00318 0.16054 27 A11 0.00625 0.06114 -0.00123 0.20416 28 A12 0.01113 0.01641 -0.00289 0.28885 29 A13 0.03795 0.08888 0.00006 0.36032 30 A14 -0.02315 -0.05945 -0.00019 0.36035 31 A15 0.01542 0.02294 0.00019 0.36046 32 A16 -0.08009 0.26970 -0.00014 0.36058 33 A17 -0.02236 0.04129 0.00011 0.36060 34 A18 0.03510 -0.02417 0.00013 0.36062 35 A19 0.01224 -0.01059 -0.00044 0.36067 36 A20 0.00583 -0.13353 -0.00017 0.36149 37 A21 0.01493 -0.01728 0.00007 0.36372 38 A22 -0.01804 -0.05337 0.00056 0.36384 39 A23 0.01554 0.00852 0.00130 0.41684 40 A24 0.00046 0.03029 0.00059 0.41911 41 A25 0.06773 -0.15604 0.00196 0.46133 42 A26 0.03046 -0.10450 0.00043 0.48431 43 A27 -0.03833 0.04264 0.000001000.00000 44 A28 -0.01514 0.03170 0.000001000.00000 45 A29 -0.00021 0.07239 0.000001000.00000 46 A30 -0.01662 0.03354 0.000001000.00000 47 D1 0.09247 0.17164 0.000001000.00000 48 D2 0.09664 0.14137 0.000001000.00000 49 D3 0.05640 0.20396 0.000001000.00000 50 D4 0.06056 0.17369 0.000001000.00000 51 D5 -0.01073 -0.04988 0.000001000.00000 52 D6 -0.00656 -0.08015 0.000001000.00000 53 D7 -0.00073 0.11721 0.000001000.00000 54 D8 0.05676 -0.03481 0.000001000.00000 55 D9 0.09636 0.03473 0.000001000.00000 56 D10 -0.09588 0.11418 0.000001000.00000 57 D11 -0.03840 -0.03784 0.000001000.00000 58 D12 0.00120 0.03170 0.000001000.00000 59 D13 -0.05672 0.03844 0.000001000.00000 60 D14 0.00076 -0.11358 0.000001000.00000 61 D15 0.04036 -0.04404 0.000001000.00000 62 D16 0.02687 0.11803 0.000001000.00000 63 D17 0.00157 0.07905 0.000001000.00000 64 D18 -0.06641 -0.12110 0.000001000.00000 65 D19 0.01980 0.14532 0.000001000.00000 66 D20 -0.00550 0.10634 0.000001000.00000 67 D21 -0.07348 -0.09382 0.000001000.00000 68 D22 0.00123 0.19931 0.000001000.00000 69 D23 0.04651 0.10577 0.000001000.00000 70 D24 0.09595 0.10968 0.000001000.00000 71 D25 -0.09380 0.01779 0.000001000.00000 72 D26 -0.04852 -0.07575 0.000001000.00000 73 D27 0.00092 -0.07184 0.000001000.00000 74 D28 -0.04554 0.09087 0.000001000.00000 75 D29 -0.00026 -0.00267 0.000001000.00000 76 D30 0.04919 0.00123 0.000001000.00000 77 D31 -0.02758 0.06782 0.000001000.00000 78 D32 -0.02096 0.11114 0.000001000.00000 79 D33 0.06716 -0.18188 0.000001000.00000 80 D34 0.07377 -0.13857 0.000001000.00000 81 D35 0.00016 0.12867 0.000001000.00000 82 D36 0.00678 0.17198 0.000001000.00000 83 D37 -0.09195 0.24626 0.000001000.00000 84 D38 0.01018 -0.03404 0.000001000.00000 85 D39 -0.05753 0.24548 0.000001000.00000 86 D40 -0.09582 0.19885 0.000001000.00000 87 D41 0.00632 -0.08145 0.000001000.00000 88 D42 -0.06140 0.19806 0.000001000.00000 RFO step: Lambda0=1.397940853D-04 Lambda=-1.21158507D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01694053 RMS(Int)= 0.00043081 Iteration 2 RMS(Cart)= 0.00036784 RMS(Int)= 0.00016416 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00016416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61981 0.00078 0.00000 0.00678 0.00671 2.62652 R2 6.01090 -0.00284 0.00000 -0.06598 -0.06598 5.94492 R3 2.03305 -0.00024 0.00000 0.00022 0.00022 2.03327 R4 2.02815 -0.00005 0.00000 0.00181 0.00181 2.02996 R5 2.62194 0.00199 0.00000 0.00330 0.00333 2.62527 R6 2.03208 0.00038 0.00000 0.00074 0.00074 2.03282 R7 5.94401 0.00064 0.00000 0.00822 0.00826 5.95227 R8 2.03243 0.00003 0.00000 0.00076 0.00076 2.03318 R9 2.03014 0.00018 0.00000 -0.00090 -0.00090 2.02924 R10 2.62189 -0.00071 0.00000 0.00245 0.00248 2.62437 R11 2.02992 -0.00036 0.00000 0.00001 0.00001 2.02993 R12 2.03375 -0.00011 0.00000 -0.00010 -0.00010 2.03365 R13 2.61855 0.00279 0.00000 0.00620 0.00613 2.62468 R14 2.03267 0.00027 0.00000 0.00042 0.00042 2.03309 R15 2.02922 0.00020 0.00000 0.00026 0.00026 2.02948 R16 2.03211 0.00011 0.00000 0.00100 0.00100 2.03311 A1 1.00338 -0.00233 0.00000 -0.00120 -0.00112 1.00226 A2 2.07815 0.00181 0.00000 0.00347 0.00325 2.08140 A3 2.10205 -0.00167 0.00000 -0.02518 -0.02568 2.07637 A4 2.43468 0.00036 0.00000 0.00336 0.00317 2.43785 A5 1.67749 0.00162 0.00000 0.02980 0.03000 1.70749 A6 1.99327 -0.00063 0.00000 -0.00665 -0.00761 1.98567 A7 2.10906 -0.00120 0.00000 -0.01078 -0.01086 2.09821 A8 2.05766 0.00130 0.00000 0.01171 0.01164 2.06929 A9 2.06801 -0.00003 0.00000 -0.00507 -0.00503 2.06299 A10 1.01946 0.00107 0.00000 -0.00868 -0.00854 1.01092 A11 2.10497 -0.00156 0.00000 -0.02256 -0.02238 2.08259 A12 2.06685 0.00060 0.00000 0.00849 0.00838 2.07523 A13 2.45809 -0.00098 0.00000 0.00608 0.00580 2.46389 A14 1.67600 0.00045 0.00000 -0.00200 -0.00213 1.67388 A15 1.97551 0.00063 0.00000 0.01335 0.01326 1.98877 A16 1.00430 -0.00212 0.00000 -0.00413 -0.00400 1.00030 A17 1.71571 -0.00010 0.00000 -0.00122 -0.00126 1.71445 A18 2.42768 0.00089 0.00000 0.01092 0.01085 2.43853 A19 2.09007 -0.00073 0.00000 -0.00807 -0.00805 2.08202 A20 2.06596 0.00155 0.00000 0.00544 0.00535 2.07130 A21 1.98892 -0.00031 0.00000 -0.00317 -0.00318 1.98574 A22 2.11477 -0.00162 0.00000 -0.00786 -0.00794 2.10683 A23 2.05918 0.00100 0.00000 0.00301 0.00295 2.06213 A24 2.06197 0.00056 0.00000 -0.00086 -0.00090 2.06107 A25 1.00518 0.00177 0.00000 0.00518 0.00519 1.01037 A26 1.66642 0.00063 0.00000 0.01252 0.01256 1.67898 A27 2.46829 -0.00156 0.00000 -0.00945 -0.00947 2.45881 A28 2.07651 -0.00022 0.00000 0.00042 0.00029 2.07680 A29 2.08610 -0.00082 0.00000 -0.00695 -0.00694 2.07916 A30 1.99007 0.00045 0.00000 0.00010 0.00010 1.99018 D1 0.76829 0.00059 0.00000 0.01049 0.01035 0.77864 D2 -2.03901 0.00037 0.00000 0.02513 0.02511 -2.01390 D3 3.08322 -0.00001 0.00000 0.01308 0.01281 3.09603 D4 0.27592 -0.00024 0.00000 0.02772 0.02757 0.30348 D5 -0.57245 -0.00125 0.00000 -0.05040 -0.05004 -0.62249 D6 2.90343 -0.00148 0.00000 -0.03576 -0.03529 2.86815 D7 -3.12159 -0.00027 0.00000 -0.00166 -0.00171 -3.12330 D8 1.04915 0.00090 0.00000 0.00778 0.00774 1.05689 D9 -1.41010 0.00116 0.00000 -0.00279 -0.00280 -1.41290 D10 1.44938 -0.00048 0.00000 -0.00433 -0.00422 1.44516 D11 -0.66306 0.00070 0.00000 0.00511 0.00522 -0.65784 D12 -3.12231 0.00095 0.00000 -0.00546 -0.00531 -3.12763 D13 -0.98518 -0.00277 0.00000 -0.05246 -0.05265 -1.03783 D14 -3.09762 -0.00159 0.00000 -0.04302 -0.04321 -3.14082 D15 0.72632 -0.00134 0.00000 -0.05360 -0.05374 0.67257 D16 -0.76323 -0.00166 0.00000 0.00260 0.00287 -0.76037 D17 -3.10079 -0.00118 0.00000 -0.00909 -0.00918 -3.10997 D18 0.61373 -0.00077 0.00000 -0.01217 -0.01212 0.60160 D19 2.04213 -0.00118 0.00000 -0.00901 -0.00872 2.03341 D20 -0.29543 -0.00070 0.00000 -0.02070 -0.02076 -0.31619 D21 -2.86410 -0.00029 0.00000 -0.02377 -0.02371 -2.88780 D22 -3.12829 0.00017 0.00000 0.01661 0.01663 -3.11166 D23 -1.03213 -0.00022 0.00000 0.00852 0.00856 -1.02356 D24 1.45789 0.00042 0.00000 0.01774 0.01776 1.47565 D25 -1.36488 -0.00079 0.00000 -0.03234 -0.03239 -1.39727 D26 0.73128 -0.00118 0.00000 -0.04043 -0.04046 0.69082 D27 -3.06189 -0.00053 0.00000 -0.03121 -0.03126 -3.09315 D28 1.06405 0.00000 0.00000 0.00315 0.00311 1.06716 D29 -3.12297 -0.00040 0.00000 -0.00493 -0.00496 -3.12793 D30 -0.63295 0.00025 0.00000 0.00429 0.00424 -0.62871 D31 0.78451 -0.00051 0.00000 -0.00818 -0.00812 0.77639 D32 -2.02560 -0.00039 0.00000 0.01131 0.01135 -2.01425 D33 -0.61907 0.00054 0.00000 -0.00966 -0.00966 -0.62873 D34 2.85400 0.00066 0.00000 0.00983 0.00982 2.86382 D35 3.09562 -0.00033 0.00000 0.00224 0.00229 3.09791 D36 0.28550 -0.00021 0.00000 0.02173 0.02177 0.30727 D37 -0.76705 -0.00139 0.00000 0.00756 0.00751 -0.75954 D38 0.57963 0.00092 0.00000 0.02823 0.02821 0.60785 D39 -3.11978 -0.00009 0.00000 0.01569 0.01565 -3.10413 D40 2.04255 -0.00143 0.00000 -0.01126 -0.01125 2.03130 D41 -2.89395 0.00088 0.00000 0.00941 0.00945 -2.88450 D42 -0.31017 -0.00013 0.00000 -0.00313 -0.00311 -0.31328 Item Value Threshold Converged? Maximum Force 0.002838 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.066692 0.001800 NO RMS Displacement 0.016882 0.001200 NO Predicted change in Energy=-5.528382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159385 -1.063402 0.033391 2 6 0 -1.361986 0.242562 -0.396979 3 6 0 -0.446181 0.848298 -1.248071 4 6 0 0.457751 -0.868180 1.233438 5 6 0 1.361195 -0.228622 0.394751 6 6 0 1.143030 1.079753 -0.017149 7 1 0 -1.855936 -1.502930 0.725721 8 1 0 -2.024875 0.873432 0.168492 9 1 0 2.034407 -0.836342 -0.183995 10 1 0 0.675599 1.768141 0.661825 11 1 0 1.841342 1.538796 -0.694752 12 1 0 -0.715662 -1.770901 -0.642241 13 1 0 -0.601856 1.869514 -1.548858 14 1 0 0.052961 0.248004 -1.985372 15 1 0 -0.038331 -0.302855 2.000382 16 1 0 0.637927 -1.895269 1.499417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389895 0.000000 3 C 2.409440 1.389234 0.000000 4 C 2.023204 2.683924 3.149805 0.000000 5 C 2.679694 2.874815 2.669313 1.388755 0.000000 6 C 3.145915 2.668382 2.023446 2.414129 1.388922 7 H 1.075960 2.133350 3.378096 2.452311 3.476109 8 H 2.125712 1.075721 2.121216 3.214149 3.568079 9 H 3.209224 3.569997 3.181758 2.120372 1.075865 10 H 3.432162 2.756848 2.398376 2.706361 2.128012 11 H 4.038067 3.468458 2.452695 3.380203 2.131039 12 H 1.074209 2.128832 2.701824 2.389555 2.786989 13 H 3.378808 2.133447 1.075914 4.044614 3.468913 14 H 2.695361 2.127228 1.073829 3.430810 2.757469 15 H 2.388357 2.792290 3.470439 1.074194 2.131252 16 H 2.464055 3.488021 4.031271 1.076160 2.126291 6 7 8 9 10 6 C 0.000000 7 H 4.026897 0.000000 8 H 3.180039 2.446659 0.000000 9 H 2.119861 4.050517 4.418749 0.000000 10 H 1.073953 4.136745 2.887290 3.056976 0.000000 11 H 1.075875 4.993967 4.016906 2.437094 1.803291 12 H 3.460015 1.800932 3.060037 2.940454 4.020077 13 H 2.452444 4.256736 2.442633 4.016764 2.555247 14 H 2.398741 3.749624 3.057400 2.889099 3.115469 15 H 2.716183 2.523614 2.947173 3.058162 2.567189 16 H 3.377256 2.640434 4.065413 2.430095 3.758132 11 12 13 14 15 11 H 0.000000 12 H 4.182717 0.000000 13 H 2.609231 3.753336 0.000000 14 H 2.555415 2.543769 1.802394 0.000000 15 H 3.766776 3.097966 4.199268 4.024676 0.000000 16 H 4.249164 2.536606 5.000264 4.132743 1.801131 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945656 -1.233973 -0.245284 2 6 0 -1.409985 -0.035025 0.282663 3 6 0 -1.010233 1.174456 -0.271708 4 6 0 1.016833 -1.180664 0.243746 5 6 0 1.408605 0.045553 -0.277356 6 6 0 0.938347 1.232040 0.270559 7 1 0 -1.231327 -2.160021 0.222175 8 1 0 -1.797823 -0.030833 1.286027 9 1 0 1.798161 0.069912 -1.279922 10 1 0 0.771356 1.285914 1.330081 11 1 0 1.230712 2.166683 -0.174943 12 1 0 -0.797027 -1.312324 -1.306272 13 1 0 -1.355065 2.094554 0.166585 14 1 0 -0.846928 1.230830 -1.331548 15 1 0 0.871854 -1.279170 1.303543 16 1 0 1.368614 -2.079866 -0.231445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5883049 4.0357591 2.4739612 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7771600016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996909 -0.000849 -0.000723 -0.078553 Ang= -9.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619230591 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344150 0.000135243 0.000893174 2 6 0.000002999 -0.001198070 -0.001396676 3 6 -0.000269715 0.000928379 0.001705028 4 6 -0.000231015 -0.000214128 -0.000099434 5 6 0.000954512 0.000870695 0.000554699 6 6 -0.000036966 -0.001188641 -0.001149352 7 1 -0.000509631 0.000225333 -0.000434617 8 1 -0.000029374 -0.000352414 0.000207167 9 1 0.000012887 -0.000029102 0.000049603 10 1 0.000149151 0.000160778 0.000009842 11 1 0.000359604 0.000080340 0.000416448 12 1 -0.000241934 0.000225373 -0.000348490 13 1 -0.000494563 -0.000152526 -0.000092863 14 1 -0.000011182 0.000024311 -0.000270125 15 1 0.000493013 0.000508266 -0.000114387 16 1 -0.000491936 -0.000023839 0.000069983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705028 RMS 0.000565588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001111355 RMS 0.000348571 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10920 0.01061 0.01222 0.01911 0.01924 Eigenvalues --- 0.02121 0.02478 0.02701 0.02974 0.03273 Eigenvalues --- 0.04021 0.04985 0.05420 0.06268 0.06694 Eigenvalues --- 0.08469 0.08769 0.09324 0.11118 0.11954 Eigenvalues --- 0.12542 0.13105 0.14712 0.15225 0.15399 Eigenvalues --- 0.16140 0.20417 0.29078 0.36031 0.36035 Eigenvalues --- 0.36046 0.36058 0.36060 0.36062 0.36069 Eigenvalues --- 0.36156 0.36372 0.36390 0.41759 0.42032 Eigenvalues --- 0.46545 0.488831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 D39 D37 A10 D3 1 0.25363 0.23537 0.22419 -0.21861 0.20805 D42 D22 D40 D1 A1 1 0.20787 0.20287 0.19670 0.18402 0.17809 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02343 0.12779 0.00003 -0.10920 2 R2 -0.64590 -0.03053 -0.00038 0.01061 3 R3 0.00168 0.00285 -0.00047 0.01222 4 R4 0.00133 -0.00072 0.00035 0.01911 5 R5 -0.02620 -0.10934 0.00024 0.01924 6 R6 -0.00003 -0.00075 0.00029 0.02121 7 R7 0.64779 -0.09109 -0.00003 0.02478 8 R8 -0.00187 0.00001 -0.00010 0.02701 9 R9 -0.00164 -0.00180 -0.00037 0.02974 10 R10 -0.02597 0.10630 -0.00027 0.03273 11 R11 -0.00163 0.00156 0.00033 0.04021 12 R12 -0.00187 0.00370 -0.00014 0.04985 13 R13 0.02352 -0.14577 -0.00065 0.05420 14 R14 -0.00003 0.00177 -0.00052 0.06268 15 R15 0.00132 -0.00475 0.00036 0.06694 16 R16 0.00168 -0.00111 0.00021 0.08469 17 A1 0.06762 0.17809 -0.00012 0.08769 18 A2 0.00092 -0.13031 0.00029 0.09324 19 A3 -0.01661 0.00785 -0.00020 0.11118 20 A4 -0.03912 -0.04377 0.00035 0.11954 21 A5 0.03275 0.07093 0.00015 0.12542 22 A6 -0.01697 -0.00216 0.00029 0.13105 23 A7 -0.01724 -0.00075 -0.00152 0.14712 24 A8 0.00045 0.00090 -0.00050 0.15225 25 A9 0.01472 0.01040 -0.00003 0.15399 26 A10 -0.07824 -0.21861 0.00039 0.16140 27 A11 0.00662 0.06222 0.00061 0.20417 28 A12 0.01077 0.02725 0.00016 0.29078 29 A13 0.03601 0.07149 0.00007 0.36031 30 A14 -0.02313 -0.06497 -0.00004 0.36035 31 A15 0.01528 0.02904 0.00012 0.36046 32 A16 -0.07855 0.25363 -0.00003 0.36058 33 A17 -0.02302 0.05111 -0.00001 0.36060 34 A18 0.03468 -0.02697 0.00001 0.36062 35 A19 0.01274 -0.01300 -0.00012 0.36069 36 A20 0.00558 -0.13689 0.00008 0.36156 37 A21 0.01507 -0.01427 -0.00003 0.36372 38 A22 -0.01800 -0.05058 -0.00006 0.36390 39 A23 0.01508 0.01070 -0.00044 0.41759 40 A24 0.00094 0.03042 -0.00100 0.42032 41 A25 0.06785 -0.15634 -0.00156 0.46545 42 A26 0.03144 -0.10993 -0.00129 0.48883 43 A27 -0.03875 0.03326 0.000001000.00000 44 A28 -0.01571 0.04221 0.000001000.00000 45 A29 -0.00014 0.07476 0.000001000.00000 46 A30 -0.01679 0.03644 0.000001000.00000 47 D1 0.09328 0.18402 0.000001000.00000 48 D2 0.09690 0.14823 0.000001000.00000 49 D3 0.05768 0.20805 0.000001000.00000 50 D4 0.06130 0.17226 0.000001000.00000 51 D5 -0.00909 -0.02637 0.000001000.00000 52 D6 -0.00547 -0.06216 0.000001000.00000 53 D7 -0.00084 0.11864 0.000001000.00000 54 D8 0.05551 -0.04335 0.000001000.00000 55 D9 0.09506 0.04636 0.000001000.00000 56 D10 -0.09514 0.11298 0.000001000.00000 57 D11 -0.03879 -0.04901 0.000001000.00000 58 D12 0.00075 0.04071 0.000001000.00000 59 D13 -0.05608 0.04533 0.000001000.00000 60 D14 0.00027 -0.11665 0.000001000.00000 61 D15 0.03982 -0.02694 0.000001000.00000 62 D16 0.02783 0.11392 0.000001000.00000 63 D17 0.00041 0.08627 0.000001000.00000 64 D18 -0.06657 -0.14819 0.000001000.00000 65 D19 0.02146 0.14773 0.000001000.00000 66 D20 -0.00597 0.12008 0.000001000.00000 67 D21 -0.07294 -0.11438 0.000001000.00000 68 D22 0.00142 0.20287 0.000001000.00000 69 D23 0.04747 0.10330 0.000001000.00000 70 D24 0.09671 0.13073 0.000001000.00000 71 D25 -0.09506 0.01897 0.000001000.00000 72 D26 -0.04901 -0.08059 0.000001000.00000 73 D27 0.00023 -0.05317 0.000001000.00000 74 D28 -0.04657 0.07199 0.000001000.00000 75 D29 -0.00051 -0.02758 0.000001000.00000 76 D30 0.04873 -0.00015 0.000001000.00000 77 D31 -0.02718 0.08260 0.000001000.00000 78 D32 -0.02127 0.10627 0.000001000.00000 79 D33 0.06688 -0.16840 0.000001000.00000 80 D34 0.07278 -0.14474 0.000001000.00000 81 D35 0.00056 0.13847 0.000001000.00000 82 D36 0.00647 0.16214 0.000001000.00000 83 D37 -0.09325 0.22419 0.000001000.00000 84 D38 0.00886 -0.06699 0.000001000.00000 85 D39 -0.05836 0.23537 0.000001000.00000 86 D40 -0.09639 0.19670 0.000001000.00000 87 D41 0.00573 -0.09449 0.000001000.00000 88 D42 -0.06150 0.20787 0.000001000.00000 RFO step: Lambda0=9.152052789D-09 Lambda=-1.04646565D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00675566 RMS(Int)= 0.00003098 Iteration 2 RMS(Cart)= 0.00002886 RMS(Int)= 0.00001357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62652 -0.00095 0.00000 -0.00334 -0.00334 2.62318 R2 5.94492 0.00088 0.00000 0.00244 0.00243 5.94735 R3 2.03327 -0.00004 0.00000 0.00021 0.00021 2.03348 R4 2.02996 -0.00003 0.00000 0.00001 0.00001 2.02997 R5 2.62527 -0.00089 0.00000 0.00000 0.00000 2.62527 R6 2.03282 -0.00008 0.00000 -0.00030 -0.00030 2.03252 R7 5.95227 0.00032 0.00000 -0.01082 -0.01081 5.94146 R8 2.03318 -0.00005 0.00000 0.00014 0.00014 2.03332 R9 2.02924 0.00017 0.00000 0.00043 0.00043 2.02968 R10 2.62437 0.00002 0.00000 -0.00030 -0.00029 2.62407 R11 2.02993 -0.00004 0.00000 -0.00004 -0.00004 2.02989 R12 2.03365 -0.00004 0.00000 0.00005 0.00005 2.03370 R13 2.62468 -0.00111 0.00000 0.00045 0.00045 2.62513 R14 2.03309 0.00000 0.00000 0.00006 0.00006 2.03315 R15 2.02948 0.00004 0.00000 0.00009 0.00009 2.02957 R16 2.03311 0.00001 0.00000 0.00027 0.00027 2.03338 A1 1.00226 0.00068 0.00000 0.00383 0.00383 1.00609 A2 2.08140 -0.00057 0.00000 -0.00577 -0.00578 2.07562 A3 2.07637 0.00000 0.00000 -0.00154 -0.00156 2.07481 A4 2.43785 0.00031 0.00000 0.00701 0.00703 2.44488 A5 1.70749 -0.00036 0.00000 -0.00145 -0.00147 1.70602 A6 1.98567 0.00019 0.00000 0.00041 0.00035 1.98602 A7 2.09821 0.00046 0.00000 0.00134 0.00133 2.09954 A8 2.06929 -0.00061 0.00000 -0.00447 -0.00449 2.06480 A9 2.06299 0.00013 0.00000 -0.00064 -0.00067 2.06232 A10 1.01092 0.00018 0.00000 0.00084 0.00085 1.01178 A11 2.08259 0.00013 0.00000 -0.00407 -0.00408 2.07852 A12 2.07523 -0.00029 0.00000 -0.00016 -0.00017 2.07506 A13 2.46389 0.00011 0.00000 0.00176 0.00175 2.46564 A14 1.67388 -0.00001 0.00000 0.00293 0.00293 1.67680 A15 1.98877 -0.00006 0.00000 -0.00012 -0.00014 1.98863 A16 1.00030 0.00082 0.00000 0.00656 0.00656 1.00686 A17 1.71445 -0.00053 0.00000 -0.00470 -0.00468 1.70977 A18 2.43853 0.00009 0.00000 0.00474 0.00471 2.44324 A19 2.08202 -0.00012 0.00000 -0.00484 -0.00484 2.07718 A20 2.07130 -0.00049 0.00000 0.00231 0.00227 2.07357 A21 1.98574 0.00036 0.00000 -0.00128 -0.00128 1.98446 A22 2.10683 0.00006 0.00000 -0.00140 -0.00141 2.10542 A23 2.06213 -0.00008 0.00000 -0.00034 -0.00035 2.06178 A24 2.06107 -0.00004 0.00000 -0.00065 -0.00065 2.06041 A25 1.01037 0.00038 0.00000 0.00087 0.00087 1.01124 A26 1.67898 -0.00017 0.00000 0.00224 0.00224 1.68122 A27 2.45881 0.00033 0.00000 0.00094 0.00094 2.45975 A28 2.07680 -0.00006 0.00000 0.00332 0.00332 2.08012 A29 2.07916 -0.00011 0.00000 -0.00389 -0.00389 2.07528 A30 1.99018 -0.00011 0.00000 -0.00120 -0.00120 1.98897 D1 0.77864 -0.00037 0.00000 -0.00907 -0.00907 0.76957 D2 -2.01390 -0.00031 0.00000 0.00310 0.00309 -2.01082 D3 3.09603 0.00032 0.00000 0.00203 0.00201 3.09803 D4 0.30348 0.00038 0.00000 0.01419 0.01416 0.31765 D5 -0.62249 -0.00033 0.00000 -0.01080 -0.01078 -0.63328 D6 2.86815 -0.00027 0.00000 0.00136 0.00137 2.86952 D7 -3.12330 -0.00032 0.00000 -0.00652 -0.00652 -3.12982 D8 1.05689 -0.00026 0.00000 -0.00882 -0.00883 1.04806 D9 -1.41290 -0.00021 0.00000 -0.01237 -0.01237 -1.42527 D10 1.44516 0.00001 0.00000 0.00194 0.00195 1.44711 D11 -0.65784 0.00007 0.00000 -0.00036 -0.00035 -0.65819 D12 -3.12763 0.00012 0.00000 -0.00391 -0.00390 -3.13153 D13 -1.03783 -0.00022 0.00000 -0.00820 -0.00821 -1.04604 D14 -3.14082 -0.00017 0.00000 -0.01050 -0.01051 3.13185 D15 0.67257 -0.00012 0.00000 -0.01405 -0.01406 0.65851 D16 -0.76037 0.00005 0.00000 0.00319 0.00320 -0.75717 D17 -3.10997 -0.00006 0.00000 -0.00038 -0.00037 -3.11034 D18 0.60160 0.00039 0.00000 0.00792 0.00792 0.60953 D19 2.03341 -0.00015 0.00000 -0.00969 -0.00969 2.02372 D20 -0.31619 -0.00027 0.00000 -0.01326 -0.01326 -0.32945 D21 -2.88780 0.00019 0.00000 -0.00495 -0.00497 -2.89277 D22 -3.11166 -0.00056 0.00000 -0.00783 -0.00781 -3.11947 D23 -1.02356 -0.00053 0.00000 -0.01188 -0.01187 -1.03544 D24 1.47565 -0.00063 0.00000 -0.01649 -0.01650 1.45916 D25 -1.39727 -0.00019 0.00000 -0.01439 -0.01438 -1.41165 D26 0.69082 -0.00015 0.00000 -0.01844 -0.01845 0.67238 D27 -3.09315 -0.00026 0.00000 -0.02305 -0.02307 -3.11621 D28 1.06716 -0.00017 0.00000 -0.00547 -0.00545 1.06171 D29 -3.12793 -0.00013 0.00000 -0.00952 -0.00951 -3.13744 D30 -0.62871 -0.00024 0.00000 -0.01412 -0.01414 -0.64285 D31 0.77639 -0.00042 0.00000 -0.00917 -0.00918 0.76721 D32 -2.01425 -0.00022 0.00000 -0.00145 -0.00147 -2.01571 D33 -0.62873 -0.00034 0.00000 -0.01078 -0.01078 -0.63951 D34 2.86382 -0.00015 0.00000 -0.00306 -0.00307 2.86075 D35 3.09791 0.00000 0.00000 -0.00337 -0.00334 3.09456 D36 0.30727 0.00019 0.00000 0.00435 0.00437 0.31164 D37 -0.75954 0.00031 0.00000 0.00589 0.00588 -0.75366 D38 0.60785 0.00039 0.00000 0.00706 0.00705 0.61490 D39 -3.10413 -0.00018 0.00000 0.00333 0.00332 -3.10081 D40 2.03130 0.00011 0.00000 -0.00176 -0.00176 2.02954 D41 -2.88450 0.00019 0.00000 -0.00059 -0.00059 -2.88508 D42 -0.31328 -0.00038 0.00000 -0.00432 -0.00432 -0.31761 Item Value Threshold Converged? Maximum Force 0.001111 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.021717 0.001800 NO RMS Displacement 0.006761 0.001200 NO Predicted change in Energy=-5.253610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156889 -1.065391 0.032738 2 6 0 -1.364441 0.237983 -0.397419 3 6 0 -0.448290 0.851267 -1.242715 4 6 0 0.455233 -0.865616 1.231394 5 6 0 1.365089 -0.228915 0.397739 6 6 0 1.147355 1.077608 -0.021017 7 1 0 -1.859288 -1.504946 0.719289 8 1 0 -2.026254 0.864329 0.174007 9 1 0 2.038958 -0.839052 -0.177751 10 1 0 0.679013 1.771867 0.651397 11 1 0 1.850865 1.531116 -0.697196 12 1 0 -0.714097 -1.771180 -0.645301 13 1 0 -0.613348 1.871847 -1.540909 14 1 0 0.053605 0.256632 -1.983060 15 1 0 -0.038053 -0.295287 1.996406 16 1 0 0.630543 -1.892262 1.502398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388128 0.000000 3 C 2.408832 1.389235 0.000000 4 C 2.018818 2.679959 3.144083 0.000000 5 C 2.682031 2.881077 2.673243 1.388599 0.000000 6 C 3.147201 2.675027 2.022340 2.413231 1.389160 7 H 1.076069 2.128312 3.375221 2.455199 3.482564 8 H 2.121219 1.075561 2.120670 3.204458 3.570216 9 H 3.210759 3.576504 3.190255 2.120043 1.075897 10 H 3.435595 2.761978 2.388719 2.709758 2.130298 11 H 4.039955 3.478542 2.458842 3.378102 2.128984 12 H 1.074216 2.126295 2.702737 2.389428 2.790973 13 H 3.376265 2.131014 1.075986 4.039954 3.476459 14 H 2.697496 2.127313 1.074058 3.428332 2.761151 15 H 2.387645 2.788204 3.460461 1.074173 2.128133 16 H 2.457341 3.482415 4.028210 1.076188 2.127570 6 7 8 9 10 6 C 0.000000 7 H 4.032064 0.000000 8 H 3.186741 2.436940 0.000000 9 H 2.119694 4.055171 4.421672 0.000000 10 H 1.074002 4.145490 2.893095 3.058403 0.000000 11 H 1.076018 4.998934 4.029349 2.433700 1.802749 12 H 3.459816 1.801235 3.055966 2.943939 4.021861 13 H 2.457837 4.250129 2.439740 4.030123 2.546841 14 H 2.391632 3.750334 3.057458 2.898498 3.102811 15 H 2.712938 2.532034 2.935778 3.055587 2.568338 16 H 3.377575 2.638660 4.052405 2.432239 3.761967 11 12 13 14 15 11 H 0.000000 12 H 4.181732 0.000000 13 H 2.626841 3.752853 0.000000 14 H 2.551059 2.547742 1.802566 0.000000 15 H 3.762879 3.100631 4.188082 4.018603 0.000000 16 H 4.248167 2.536794 4.997749 4.135096 1.800387 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995154 -1.193196 -0.248165 2 6 0 -1.413266 0.021118 0.278637 3 6 0 -0.959359 1.215295 -0.267153 4 6 0 0.961840 -1.219865 0.246896 5 6 0 1.414017 -0.014851 -0.274337 6 6 0 0.991322 1.193111 0.265962 7 1 0 -1.328214 -2.104599 0.216959 8 1 0 -1.798334 0.035880 1.282797 9 1 0 1.807705 -0.011120 -1.275612 10 1 0 0.821489 1.262586 1.324173 11 1 0 1.329201 2.110504 -0.183529 12 1 0 -0.850420 -1.276036 -1.309357 13 1 0 -1.272880 2.144958 0.174636 14 1 0 -0.791326 1.270963 -1.326524 15 1 0 0.812873 -1.305682 1.307222 16 1 0 1.273508 -2.137126 -0.221800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5949902 4.0323621 2.4721346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8011742582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.000200 0.000659 0.021090 Ang= 2.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619275744 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181207 -0.001735302 0.000774335 2 6 0.001359091 0.001272659 -0.000775222 3 6 -0.000617435 0.000294192 0.000108353 4 6 -0.000887641 -0.000602606 0.001157676 5 6 0.000010684 0.000869968 -0.000969744 6 6 0.000122145 -0.000592173 -0.000301662 7 1 0.000075172 -0.000163652 -0.000036737 8 1 -0.000453342 -0.000012318 -0.000160234 9 1 0.000127881 0.000051093 0.000076160 10 1 0.000571589 -0.000085457 0.000480494 11 1 -0.000118125 0.000241145 0.000084122 12 1 -0.000020778 0.000029149 -0.000124937 13 1 0.000159462 -0.000000252 0.000043876 14 1 -0.000434168 0.000072396 -0.000389049 15 1 0.000066446 0.000314715 -0.000050721 16 1 -0.000142187 0.000046443 0.000083291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735302 RMS 0.000545719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001849246 RMS 0.000344418 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.11020 0.00435 0.01225 0.01891 0.01999 Eigenvalues --- 0.02136 0.02466 0.02740 0.03063 0.03509 Eigenvalues --- 0.04000 0.05108 0.05418 0.06313 0.06748 Eigenvalues --- 0.08449 0.08804 0.09229 0.11046 0.11921 Eigenvalues --- 0.12542 0.13106 0.14804 0.15215 0.15382 Eigenvalues --- 0.16411 0.20300 0.29423 0.36031 0.36035 Eigenvalues --- 0.36047 0.36058 0.36061 0.36062 0.36069 Eigenvalues --- 0.36161 0.36373 0.36401 0.41699 0.42204 Eigenvalues --- 0.46436 0.489791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 D39 A10 D3 D37 1 0.25332 0.22862 -0.22153 0.21574 0.21538 D42 D4 D22 D40 D1 1 0.19936 0.19448 0.19066 0.18612 0.18230 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02356 0.12336 0.00068 -0.11020 2 R2 -0.64665 -0.03651 -0.00042 0.00435 3 R3 0.00168 0.00316 0.00004 0.01225 4 R4 0.00132 -0.00044 -0.00017 0.01891 5 R5 -0.02623 -0.10712 -0.00010 0.01999 6 R6 -0.00004 -0.00087 -0.00003 0.02136 7 R7 0.64738 -0.09199 -0.00014 0.02466 8 R8 -0.00187 0.00019 0.00006 0.02740 9 R9 -0.00163 -0.00203 0.00010 0.03063 10 R10 -0.02596 0.10395 0.00016 0.03509 11 R11 -0.00163 0.00184 -0.00007 0.04000 12 R12 -0.00187 0.00366 -0.00023 0.05108 13 R13 0.02367 -0.14304 -0.00004 0.05418 14 R14 -0.00003 0.00180 0.00055 0.06313 15 R15 0.00132 -0.00492 0.00037 0.06748 16 R16 0.00168 -0.00074 0.00000 0.08449 17 A1 0.06775 0.17828 0.00002 0.08804 18 A2 0.00020 -0.13384 0.00046 0.09229 19 A3 -0.01702 0.00632 -0.00016 0.11046 20 A4 -0.03855 -0.03522 -0.00010 0.11921 21 A5 0.03273 0.06845 -0.00009 0.12542 22 A6 -0.01696 -0.00414 -0.00008 0.13106 23 A7 -0.01745 -0.00189 -0.00027 0.14804 24 A8 0.00076 0.00025 0.00012 0.15215 25 A9 0.01444 0.00801 0.00025 0.15382 26 A10 -0.07842 -0.22153 -0.00026 0.16411 27 A11 0.00707 0.05503 0.00157 0.20300 28 A12 0.01097 0.03264 0.00012 0.29423 29 A13 0.03556 0.06495 0.00006 0.36031 30 A14 -0.02301 -0.05902 0.00004 0.36035 31 A15 0.01520 0.03311 -0.00003 0.36047 32 A16 -0.07880 0.25332 -0.00002 0.36058 33 A17 -0.02311 0.04926 -0.00003 0.36061 34 A18 0.03486 -0.01796 -0.00006 0.36062 35 A19 0.01288 -0.02398 -0.00006 0.36069 36 A20 0.00579 -0.13235 -0.00002 0.36161 37 A21 0.01521 -0.01672 -0.00008 0.36373 38 A22 -0.01773 -0.05220 0.00014 0.36401 39 A23 0.01465 0.01195 -0.00131 0.41699 40 A24 0.00097 0.02989 0.00155 0.42204 41 A25 0.06793 -0.15802 -0.00075 0.46436 42 A26 0.03119 -0.10514 0.00123 0.48979 43 A27 -0.03834 0.02917 0.000001000.00000 44 A28 -0.01582 0.05220 0.000001000.00000 45 A29 -0.00046 0.06816 0.000001000.00000 46 A30 -0.01672 0.03667 0.000001000.00000 47 D1 0.09260 0.18230 0.000001000.00000 48 D2 0.09648 0.16104 0.000001000.00000 49 D3 0.05740 0.21574 0.000001000.00000 50 D4 0.06128 0.19448 0.000001000.00000 51 D5 -0.00957 -0.02492 0.000001000.00000 52 D6 -0.00569 -0.04618 0.000001000.00000 53 D7 -0.00070 0.10564 0.000001000.00000 54 D8 0.05544 -0.06509 0.000001000.00000 55 D9 0.09512 0.02166 0.000001000.00000 56 D10 -0.09528 0.10731 0.000001000.00000 57 D11 -0.03914 -0.06342 0.000001000.00000 58 D12 0.00055 0.02333 0.000001000.00000 59 D13 -0.05602 0.03293 0.000001000.00000 60 D14 0.00012 -0.13780 0.000001000.00000 61 D15 0.03980 -0.05106 0.000001000.00000 62 D16 0.02743 0.10471 0.000001000.00000 63 D17 0.00016 0.08151 0.000001000.00000 64 D18 -0.06666 -0.15415 0.000001000.00000 65 D19 0.02080 0.12436 0.000001000.00000 66 D20 -0.00647 0.10116 0.000001000.00000 67 D21 -0.07328 -0.13450 0.000001000.00000 68 D22 0.00123 0.19066 0.000001000.00000 69 D23 0.04707 0.08040 0.000001000.00000 70 D24 0.09646 0.11450 0.000001000.00000 71 D25 -0.09531 -0.00741 0.000001000.00000 72 D26 -0.04947 -0.11767 0.000001000.00000 73 D27 -0.00007 -0.08357 0.000001000.00000 74 D28 -0.04639 0.05812 0.000001000.00000 75 D29 -0.00055 -0.05214 0.000001000.00000 76 D30 0.04884 -0.01805 0.000001000.00000 77 D31 -0.02669 0.07966 0.000001000.00000 78 D32 -0.02050 0.10536 0.000001000.00000 79 D33 0.06669 -0.17375 0.000001000.00000 80 D34 0.07287 -0.14804 0.000001000.00000 81 D35 0.00036 0.14495 0.000001000.00000 82 D36 0.00654 0.17066 0.000001000.00000 83 D37 -0.09266 0.21538 0.000001000.00000 84 D38 0.00948 -0.07852 0.000001000.00000 85 D39 -0.05795 0.22862 0.000001000.00000 86 D40 -0.09610 0.18612 0.000001000.00000 87 D41 0.00604 -0.10778 0.000001000.00000 88 D42 -0.06139 0.19936 0.000001000.00000 RFO step: Lambda0=4.192447148D-06 Lambda=-8.25810430D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01147769 RMS(Int)= 0.00007425 Iteration 2 RMS(Cart)= 0.00006935 RMS(Int)= 0.00003304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62318 0.00185 0.00000 0.00558 0.00560 2.62878 R2 5.94735 0.00001 0.00000 -0.00917 -0.00920 5.93815 R3 2.03348 -0.00001 0.00000 0.00012 0.00012 2.03359 R4 2.02997 0.00005 0.00000 0.00035 0.00035 2.03032 R5 2.62527 -0.00053 0.00000 0.00148 0.00150 2.62678 R6 2.03252 0.00019 0.00000 0.00107 0.00107 2.03359 R7 5.94146 0.00021 0.00000 -0.00154 -0.00154 5.93991 R8 2.03332 -0.00004 0.00000 0.00004 0.00004 2.03336 R9 2.02968 0.00003 0.00000 0.00022 0.00022 2.02989 R10 2.62407 0.00121 0.00000 0.00215 0.00217 2.62624 R11 2.02989 0.00010 0.00000 0.00074 0.00074 2.03064 R12 2.03370 -0.00005 0.00000 -0.00027 -0.00027 2.03343 R13 2.62513 -0.00071 0.00000 0.00097 0.00099 2.62612 R14 2.03315 0.00001 0.00000 0.00009 0.00009 2.03324 R15 2.02957 0.00000 0.00000 0.00007 0.00007 2.02964 R16 2.03338 -0.00003 0.00000 0.00026 0.00026 2.03364 A1 1.00609 0.00005 0.00000 0.00114 0.00114 1.00723 A2 2.07562 0.00006 0.00000 0.00310 0.00309 2.07871 A3 2.07481 -0.00011 0.00000 -0.00088 -0.00089 2.07393 A4 2.44488 -0.00008 0.00000 0.00583 0.00584 2.45071 A5 1.70602 0.00007 0.00000 -0.00538 -0.00539 1.70063 A6 1.98602 0.00000 0.00000 -0.00196 -0.00195 1.98407 A7 2.09954 0.00006 0.00000 0.00161 0.00163 2.10117 A8 2.06480 -0.00011 0.00000 -0.00090 -0.00091 2.06389 A9 2.06232 0.00014 0.00000 -0.00252 -0.00254 2.05978 A10 1.01178 -0.00076 0.00000 -0.00757 -0.00755 1.00423 A11 2.07852 0.00067 0.00000 -0.00938 -0.00940 2.06912 A12 2.07506 -0.00030 0.00000 -0.00103 -0.00103 2.07404 A13 2.46564 0.00000 0.00000 0.00005 -0.00012 2.46552 A14 1.67680 0.00044 0.00000 0.01307 0.01300 1.68980 A15 1.98863 -0.00029 0.00000 0.00186 0.00173 1.99035 A16 1.00686 0.00017 0.00000 0.00271 0.00271 1.00958 A17 1.70977 -0.00006 0.00000 -0.00819 -0.00820 1.70157 A18 2.44324 -0.00008 0.00000 0.01136 0.01134 2.45458 A19 2.07718 -0.00005 0.00000 -0.00650 -0.00650 2.07068 A20 2.07357 -0.00013 0.00000 0.00522 0.00515 2.07872 A21 1.98446 0.00013 0.00000 -0.00248 -0.00245 1.98201 A22 2.10542 -0.00024 0.00000 -0.00414 -0.00410 2.10132 A23 2.06178 0.00012 0.00000 0.00300 0.00298 2.06477 A24 2.06041 0.00016 0.00000 0.00045 0.00043 2.06085 A25 1.01124 -0.00066 0.00000 -0.00456 -0.00456 1.00668 A26 1.68122 0.00034 0.00000 0.01380 0.01379 1.69501 A27 2.45975 0.00012 0.00000 -0.00381 -0.00386 2.45589 A28 2.08012 -0.00039 0.00000 -0.00553 -0.00554 2.07458 A29 2.07528 0.00060 0.00000 -0.00335 -0.00340 2.07188 A30 1.98897 -0.00024 0.00000 0.00043 0.00035 1.98932 D1 0.76957 0.00037 0.00000 -0.00137 -0.00139 0.76818 D2 -2.01082 0.00008 0.00000 0.00469 0.00467 -2.00615 D3 3.09803 0.00026 0.00000 0.00470 0.00470 3.10273 D4 0.31765 -0.00003 0.00000 0.01076 0.01076 0.32841 D5 -0.63328 0.00016 0.00000 0.00453 0.00451 -0.62876 D6 2.86952 -0.00012 0.00000 0.01059 0.01058 2.88010 D7 -3.12982 -0.00011 0.00000 -0.00804 -0.00804 -3.13786 D8 1.04806 0.00042 0.00000 0.00666 0.00669 1.05475 D9 -1.42527 0.00006 0.00000 -0.01709 -0.01709 -1.44236 D10 1.44711 -0.00031 0.00000 -0.01159 -0.01160 1.43551 D11 -0.65819 0.00022 0.00000 0.00312 0.00313 -0.65507 D12 -3.13153 -0.00013 0.00000 -0.02064 -0.02065 3.13101 D13 -1.04604 -0.00029 0.00000 -0.00583 -0.00583 -1.05186 D14 3.13185 0.00023 0.00000 0.00887 0.00890 3.14075 D15 0.65851 -0.00012 0.00000 -0.01488 -0.01488 0.64363 D16 -0.75717 -0.00020 0.00000 -0.00354 -0.00354 -0.76071 D17 -3.11034 0.00014 0.00000 -0.00546 -0.00549 -3.11583 D18 0.60953 0.00010 0.00000 0.00986 0.00983 0.61935 D19 2.02372 0.00003 0.00000 -0.00927 -0.00926 2.01446 D20 -0.32945 0.00037 0.00000 -0.01119 -0.01122 -0.34067 D21 -2.89277 0.00033 0.00000 0.00413 0.00411 -2.88866 D22 -3.11947 -0.00035 0.00000 -0.01220 -0.01218 -3.13165 D23 -1.03544 -0.00040 0.00000 -0.01521 -0.01521 -1.05065 D24 1.45916 -0.00036 0.00000 -0.01829 -0.01833 1.44083 D25 -1.41165 -0.00013 0.00000 -0.03670 -0.03669 -1.44835 D26 0.67238 -0.00018 0.00000 -0.03972 -0.03972 0.63266 D27 -3.11621 -0.00015 0.00000 -0.04280 -0.04284 3.12413 D28 1.06171 0.00013 0.00000 -0.00414 -0.00409 1.05762 D29 -3.13744 0.00008 0.00000 -0.00716 -0.00712 3.13862 D30 -0.64285 0.00011 0.00000 -0.01024 -0.01024 -0.65309 D31 0.76721 0.00026 0.00000 -0.00383 -0.00384 0.76337 D32 -2.01571 0.00009 0.00000 -0.00182 -0.00184 -2.01755 D33 -0.63951 0.00020 0.00000 0.00073 0.00071 -0.63880 D34 2.86075 0.00003 0.00000 0.00274 0.00272 2.86347 D35 3.09456 0.00023 0.00000 0.00833 0.00836 3.10293 D36 0.31164 0.00007 0.00000 0.01034 0.01037 0.32201 D37 -0.75366 -0.00018 0.00000 -0.00275 -0.00275 -0.75641 D38 0.61490 0.00012 0.00000 0.01716 0.01712 0.63202 D39 -3.10081 -0.00001 0.00000 0.00139 0.00138 -3.09942 D40 2.02954 -0.00002 0.00000 -0.00425 -0.00424 2.02530 D41 -2.88508 0.00028 0.00000 0.01566 0.01564 -2.86945 D42 -0.31761 0.00015 0.00000 -0.00011 -0.00010 -0.31771 Item Value Threshold Converged? Maximum Force 0.001849 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.034462 0.001800 NO RMS Displacement 0.011461 0.001200 NO Predicted change in Energy=-3.973219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147502 -1.070689 0.029679 2 6 0 -1.361066 0.236039 -0.396922 3 6 0 -0.449592 0.857467 -1.242633 4 6 0 0.445563 -0.860867 1.232474 5 6 0 1.362120 -0.232726 0.397753 6 6 0 1.148500 1.074010 -0.024181 7 1 0 -1.847567 -1.519227 0.712894 8 1 0 -2.020029 0.859582 0.181884 9 1 0 2.033736 -0.846830 -0.176240 10 1 0 0.695535 1.770975 0.655986 11 1 0 1.855396 1.520591 -0.701661 12 1 0 -0.699560 -1.771126 -0.650814 13 1 0 -0.631584 1.876875 -1.534999 14 1 0 0.045999 0.269069 -1.992317 15 1 0 -0.043253 -0.278298 1.991662 16 1 0 0.613305 -1.884845 1.517435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391092 0.000000 3 C 2.413223 1.390030 0.000000 4 C 2.007137 2.668716 3.143267 0.000000 5 C 2.671304 2.875238 2.676132 1.389747 0.000000 6 C 3.142334 2.671901 2.021240 2.411857 1.389684 7 H 1.076132 2.132918 3.380399 2.441690 3.472246 8 H 2.123774 1.076130 2.120266 3.184781 3.560712 9 H 3.195746 3.570152 3.195111 2.122961 1.075945 10 H 3.444431 2.773852 2.398034 2.705812 2.127402 11 H 4.033235 3.476861 2.458729 3.376366 2.127476 12 H 1.074400 2.128559 2.705962 2.384671 2.777893 13 H 3.376762 2.125959 1.076008 4.039107 3.487234 14 H 2.703307 2.127488 1.074173 3.440303 2.774240 15 H 2.386760 2.776060 3.451918 1.074567 2.125488 16 H 2.444731 3.472904 4.033361 1.076045 2.131645 6 7 8 9 10 6 C 0.000000 7 H 4.030457 0.000000 8 H 3.182455 2.443450 0.000000 9 H 2.120470 4.038216 4.412834 0.000000 10 H 1.074041 4.158851 2.903394 3.055533 0.000000 11 H 1.076158 4.995338 4.029454 2.431574 1.803101 12 H 3.450042 1.800298 3.059027 2.924115 4.024984 13 H 2.468980 4.250312 2.431121 4.045828 2.563761 14 H 2.395203 3.755232 3.056849 2.914527 3.113057 15 H 2.704189 2.535883 2.911651 3.055636 2.555262 16 H 3.379030 2.614739 4.031132 2.442055 3.756845 11 12 13 14 15 11 H 0.000000 12 H 4.167227 0.000000 13 H 2.646972 3.754239 0.000000 14 H 2.550689 2.553015 1.803690 0.000000 15 H 3.754312 3.105149 4.174715 4.022395 0.000000 16 H 4.250197 2.537293 5.001764 4.156867 1.799154 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954140 -1.220337 -0.254358 2 6 0 -1.409292 -0.019172 0.279661 3 6 0 -0.994750 1.192536 -0.260806 4 6 0 0.987707 -1.192078 0.252623 5 6 0 1.411192 0.020848 -0.277347 6 6 0 0.958018 1.219584 0.260134 7 1 0 -1.259616 -2.145440 0.202729 8 1 0 -1.787063 -0.020364 1.287303 9 1 0 1.801865 0.030935 -1.279809 10 1 0 0.805045 1.287127 1.321078 11 1 0 1.272242 2.142224 -0.196061 12 1 0 -0.805616 -1.292011 -1.316026 13 1 0 -1.346078 2.103975 0.190458 14 1 0 -0.840149 1.260764 -1.321603 15 1 0 0.843672 -1.267835 1.314795 16 1 0 1.323284 -2.107662 -0.202313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5892013 4.0489488 2.4780722 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8952327499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.000055 -0.000522 -0.013822 Ang= -1.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619274598 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000687804 0.000205585 0.000984020 2 6 0.001211722 0.000152385 -0.000778725 3 6 -0.003353058 -0.000980959 0.000887618 4 6 -0.000948700 -0.000401363 0.001061152 5 6 0.000490728 0.001384072 -0.001436455 6 6 0.002181635 -0.001357344 0.000600546 7 1 -0.000354026 0.000252880 -0.000265373 8 1 -0.000520873 -0.000475505 -0.000482524 9 1 -0.000090995 -0.000138012 0.000157435 10 1 -0.000422110 0.000195053 -0.000357333 11 1 -0.000350054 0.000454191 0.000027088 12 1 -0.000253014 0.000147488 -0.000294660 13 1 0.001419137 0.000351909 0.000200117 14 1 0.000091434 0.000249491 -0.000057510 15 1 -0.000219157 0.000004245 -0.000129815 16 1 0.000429526 -0.000044115 -0.000115582 ------------------------------------------------------------------- Cartesian Forces: Max 0.003353058 RMS 0.000845932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001811991 RMS 0.000400019 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.11040 0.00545 0.01273 0.01927 0.01986 Eigenvalues --- 0.02138 0.02465 0.02763 0.03072 0.03785 Eigenvalues --- 0.04067 0.05208 0.05417 0.06408 0.06692 Eigenvalues --- 0.08445 0.08930 0.09168 0.10999 0.11919 Eigenvalues --- 0.12540 0.13101 0.14869 0.15202 0.15386 Eigenvalues --- 0.16727 0.20099 0.29701 0.36032 0.36035 Eigenvalues --- 0.36047 0.36059 0.36061 0.36062 0.36070 Eigenvalues --- 0.36165 0.36374 0.36410 0.41556 0.42321 Eigenvalues --- 0.46551 0.492971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A10 D3 D39 D4 1 0.25642 -0.22805 0.22735 0.22444 0.21304 D37 D42 D36 D1 D40 1 0.20628 0.19688 0.18222 0.18202 0.17872 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02353 0.12760 0.00123 -0.11040 2 R2 -0.64630 -0.02863 0.00004 0.00545 3 R3 0.00169 0.00325 -0.00018 0.01273 4 R4 0.00133 -0.00003 -0.00004 0.01927 5 R5 -0.02621 -0.10551 0.00013 0.01986 6 R6 -0.00002 0.00013 -0.00002 0.02138 7 R7 0.64768 -0.09510 0.00001 0.02465 8 R8 -0.00187 0.00023 -0.00014 0.02763 9 R9 -0.00163 -0.00172 -0.00008 0.03072 10 R10 -0.02586 0.10613 -0.00099 0.03785 11 R11 -0.00162 0.00264 0.00021 0.04067 12 R12 -0.00187 0.00341 0.00028 0.05208 13 R13 0.02358 -0.14052 -0.00069 0.05417 14 R14 -0.00003 0.00191 0.00080 0.06408 15 R15 0.00132 -0.00471 0.00026 0.06692 16 R16 0.00169 -0.00052 0.00032 0.08445 17 A1 0.06758 0.17727 0.00033 0.08930 18 A2 0.00014 -0.13332 -0.00009 0.09168 19 A3 -0.01683 0.00767 -0.00023 0.10999 20 A4 -0.03856 -0.02477 0.00010 0.11919 21 A5 0.03255 0.06069 -0.00001 0.12540 22 A6 -0.01702 -0.00564 0.00025 0.13101 23 A7 -0.01763 -0.00007 0.00056 0.14869 24 A8 0.00096 -0.00098 0.00001 0.15202 25 A9 0.01440 0.00541 -0.00020 0.15386 26 A10 -0.07799 -0.22805 0.00112 0.16727 27 A11 0.00750 0.04875 0.00095 0.20099 28 A12 0.01157 0.03148 0.00062 0.29701 29 A13 0.03455 0.05841 -0.00009 0.36032 30 A14 -0.02342 -0.04327 0.00003 0.36035 31 A15 0.01501 0.03460 0.00006 0.36047 32 A16 -0.07838 0.25642 0.00011 0.36059 33 A17 -0.02362 0.04335 0.00005 0.36061 34 A18 0.03523 -0.00532 0.00003 0.36062 35 A19 0.01271 -0.03433 -0.00001 0.36070 36 A20 0.00624 -0.12805 0.00002 0.36165 37 A21 0.01530 -0.02051 0.00006 0.36374 38 A22 -0.01762 -0.05463 -0.00023 0.36410 39 A23 0.01460 0.01426 -0.00052 0.41556 40 A24 0.00091 0.03033 -0.00059 0.42321 41 A25 0.06765 -0.16361 -0.00249 0.46551 42 A26 0.03233 -0.09322 -0.00023 0.49297 43 A27 -0.03817 0.02441 0.000001000.00000 44 A28 -0.01654 0.05258 0.000001000.00000 45 A29 -0.00069 0.06578 0.000001000.00000 46 A30 -0.01675 0.03795 0.000001000.00000 47 D1 0.09270 0.18202 0.000001000.00000 48 D2 0.09648 0.16770 0.000001000.00000 49 D3 0.05778 0.22735 0.000001000.00000 50 D4 0.06156 0.21304 0.000001000.00000 51 D5 -0.00924 -0.01355 0.000001000.00000 52 D6 -0.00546 -0.02787 0.000001000.00000 53 D7 -0.00038 0.08890 0.000001000.00000 54 D8 0.05554 -0.07137 0.000001000.00000 55 D9 0.09493 -0.00284 0.000001000.00000 56 D10 -0.09525 0.09484 0.000001000.00000 57 D11 -0.03932 -0.06543 0.000001000.00000 58 D12 0.00007 0.00310 0.000001000.00000 59 D13 -0.05587 0.02170 0.000001000.00000 60 D14 0.00006 -0.13857 0.000001000.00000 61 D15 0.03945 -0.07004 0.000001000.00000 62 D16 0.02758 0.09201 0.000001000.00000 63 D17 -0.00052 0.07022 0.000001000.00000 64 D18 -0.06650 -0.14681 0.000001000.00000 65 D19 0.02107 0.10498 0.000001000.00000 66 D20 -0.00702 0.08319 0.000001000.00000 67 D21 -0.07301 -0.13383 0.000001000.00000 68 D22 0.00078 0.17354 0.000001000.00000 69 D23 0.04704 0.05280 0.000001000.00000 70 D24 0.09639 0.08853 0.000001000.00000 71 D25 -0.09616 -0.04371 0.000001000.00000 72 D26 -0.04990 -0.16444 0.000001000.00000 73 D27 -0.00055 -0.12872 0.000001000.00000 74 D28 -0.04662 0.05456 0.000001000.00000 75 D29 -0.00036 -0.06618 0.000001000.00000 76 D30 0.04899 -0.03045 0.000001000.00000 77 D31 -0.02670 0.07844 0.000001000.00000 78 D32 -0.02051 0.10286 0.000001000.00000 79 D33 0.06636 -0.17482 0.000001000.00000 80 D34 0.07255 -0.15040 0.000001000.00000 81 D35 0.00020 0.15780 0.000001000.00000 82 D36 0.00638 0.18222 0.000001000.00000 83 D37 -0.09300 0.20628 0.000001000.00000 84 D38 0.00922 -0.07079 0.000001000.00000 85 D39 -0.05776 0.22444 0.000001000.00000 86 D40 -0.09640 0.17872 0.000001000.00000 87 D41 0.00582 -0.09835 0.000001000.00000 88 D42 -0.06116 0.19688 0.000001000.00000 RFO step: Lambda0=1.363138296D-05 Lambda=-8.74957474D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00462592 RMS(Int)= 0.00002375 Iteration 2 RMS(Cart)= 0.00001983 RMS(Int)= 0.00001127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62878 -0.00058 0.00000 -0.00256 -0.00256 2.62623 R2 5.93815 0.00063 0.00000 0.00822 0.00822 5.94637 R3 2.03359 -0.00004 0.00000 -0.00014 -0.00014 2.03346 R4 2.03032 -0.00002 0.00000 -0.00011 -0.00011 2.03022 R5 2.62678 -0.00181 0.00000 -0.00158 -0.00159 2.62519 R6 2.03359 -0.00022 0.00000 -0.00052 -0.00052 2.03307 R7 5.93991 0.00020 0.00000 0.00158 0.00158 5.94150 R8 2.03336 0.00004 0.00000 0.00006 0.00006 2.03342 R9 2.02989 -0.00005 0.00000 -0.00004 -0.00004 2.02986 R10 2.62624 0.00137 0.00000 0.00092 0.00091 2.62715 R11 2.03064 0.00001 0.00000 -0.00012 -0.00012 2.03052 R12 2.03343 0.00008 0.00000 0.00017 0.00017 2.03360 R13 2.62612 -0.00112 0.00000 0.00017 0.00017 2.62630 R14 2.03324 -0.00006 0.00000 -0.00015 -0.00015 2.03309 R15 2.02964 0.00008 0.00000 0.00026 0.00026 2.02991 R16 2.03364 -0.00006 0.00000 -0.00016 -0.00016 2.03348 A1 1.00723 0.00092 0.00000 0.00134 0.00134 1.00857 A2 2.07871 -0.00067 0.00000 -0.00213 -0.00213 2.07658 A3 2.07393 0.00001 0.00000 -0.00114 -0.00114 2.07278 A4 2.45071 0.00011 0.00000 0.00284 0.00284 2.45356 A5 1.70063 -0.00033 0.00000 -0.00165 -0.00166 1.69897 A6 1.98407 0.00025 0.00000 0.00099 0.00098 1.98505 A7 2.10117 0.00024 0.00000 0.00054 0.00053 2.10170 A8 2.06389 -0.00045 0.00000 -0.00133 -0.00133 2.06256 A9 2.05978 0.00023 0.00000 0.00130 0.00130 2.06108 A10 1.00423 -0.00023 0.00000 0.00323 0.00325 1.00748 A11 2.06912 0.00047 0.00000 0.00646 0.00651 2.07563 A12 2.07404 -0.00006 0.00000 -0.00050 -0.00051 2.07352 A13 2.46552 -0.00013 0.00000 -0.00552 -0.00557 2.45996 A14 1.68980 -0.00002 0.00000 0.00013 0.00011 1.68991 A15 1.99035 -0.00011 0.00000 -0.00235 -0.00240 1.98795 A16 1.00958 0.00073 0.00000 -0.00092 -0.00092 1.00866 A17 1.70157 -0.00020 0.00000 -0.00219 -0.00218 1.69939 A18 2.45458 -0.00014 0.00000 0.00039 0.00039 2.45497 A19 2.07068 0.00021 0.00000 0.00319 0.00318 2.07386 A20 2.07872 -0.00063 0.00000 -0.00210 -0.00210 2.07662 A21 1.98201 0.00025 0.00000 0.00138 0.00138 1.98339 A22 2.10132 0.00032 0.00000 0.00317 0.00318 2.10450 A23 2.06477 -0.00039 0.00000 -0.00250 -0.00250 2.06226 A24 2.06085 0.00011 0.00000 0.00016 0.00016 2.06100 A25 1.00668 -0.00032 0.00000 -0.00032 -0.00030 1.00638 A26 1.69501 -0.00014 0.00000 -0.00185 -0.00186 1.69315 A27 2.45589 0.00025 0.00000 0.00008 0.00008 2.45597 A28 2.07458 0.00001 0.00000 0.00235 0.00234 2.07692 A29 2.07188 0.00041 0.00000 0.00232 0.00231 2.07419 A30 1.98932 -0.00021 0.00000 -0.00149 -0.00150 1.98782 D1 0.76818 -0.00018 0.00000 -0.00574 -0.00574 0.76243 D2 -2.00615 -0.00027 0.00000 -0.00752 -0.00752 -2.01367 D3 3.10273 0.00034 0.00000 -0.00139 -0.00140 3.10133 D4 0.32841 0.00024 0.00000 -0.00318 -0.00318 0.32523 D5 -0.62876 -0.00033 0.00000 -0.00523 -0.00523 -0.63399 D6 2.88010 -0.00043 0.00000 -0.00701 -0.00701 2.87309 D7 -3.13786 -0.00013 0.00000 -0.00355 -0.00355 -3.14141 D8 1.05475 -0.00030 0.00000 -0.00766 -0.00766 1.04709 D9 -1.44236 0.00006 0.00000 -0.00012 -0.00012 -1.44248 D10 1.43551 -0.00001 0.00000 -0.00025 -0.00025 1.43526 D11 -0.65507 -0.00019 0.00000 -0.00437 -0.00436 -0.65943 D12 3.13101 0.00018 0.00000 0.00317 0.00318 3.13418 D13 -1.05186 -0.00009 0.00000 -0.00412 -0.00412 -1.05599 D14 3.14075 -0.00026 0.00000 -0.00823 -0.00823 3.13251 D15 0.64363 0.00010 0.00000 -0.00069 -0.00069 0.64294 D16 -0.76071 0.00031 0.00000 0.00023 0.00024 -0.76047 D17 -3.11583 0.00066 0.00000 0.00868 0.00868 -3.10715 D18 0.61935 0.00017 0.00000 0.00299 0.00299 0.62234 D19 2.01446 0.00026 0.00000 0.00147 0.00148 2.01594 D20 -0.34067 0.00062 0.00000 0.00992 0.00992 -0.33074 D21 -2.88866 0.00013 0.00000 0.00423 0.00422 -2.88444 D22 -3.13165 -0.00034 0.00000 -0.00623 -0.00622 -3.13787 D23 -1.05065 -0.00010 0.00000 -0.00081 -0.00080 -1.05145 D24 1.44083 -0.00020 0.00000 -0.00155 -0.00154 1.43929 D25 -1.44835 0.00024 0.00000 0.01116 0.01115 -1.43720 D26 0.63266 0.00048 0.00000 0.01658 0.01656 0.64922 D27 3.12413 0.00038 0.00000 0.01584 0.01583 3.13996 D28 1.05762 -0.00033 0.00000 -0.00480 -0.00479 1.05283 D29 3.13862 -0.00009 0.00000 0.00062 0.00063 3.13925 D30 -0.65309 -0.00019 0.00000 -0.00012 -0.00011 -0.65320 D31 0.76337 0.00014 0.00000 -0.00086 -0.00086 0.76251 D32 -2.01755 -0.00001 0.00000 -0.00343 -0.00343 -2.02099 D33 -0.63880 0.00009 0.00000 0.00503 0.00504 -0.63376 D34 2.86347 -0.00006 0.00000 0.00246 0.00247 2.86593 D35 3.10293 0.00030 0.00000 0.00016 0.00016 3.10309 D36 0.32201 0.00015 0.00000 -0.00241 -0.00241 0.31959 D37 -0.75641 0.00018 0.00000 -0.00328 -0.00328 -0.75970 D38 0.63202 -0.00024 0.00000 -0.00777 -0.00778 0.62425 D39 -3.09942 0.00007 0.00000 -0.00253 -0.00253 -3.10195 D40 2.02530 0.00023 0.00000 -0.00125 -0.00125 2.02405 D41 -2.86945 -0.00019 0.00000 -0.00574 -0.00574 -2.87519 D42 -0.31771 0.00012 0.00000 -0.00050 -0.00049 -0.31820 Item Value Threshold Converged? Maximum Force 0.001812 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.015917 0.001800 NO RMS Displacement 0.004633 0.001200 NO Predicted change in Energy=-3.696455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149772 -1.071454 0.028392 2 6 0 -1.364014 0.233981 -0.397421 3 6 0 -0.451415 0.858207 -1.238466 4 6 0 0.448602 -0.860043 1.236000 5 6 0 1.362994 -0.232370 0.397756 6 6 0 1.151618 1.073803 -0.027345 7 1 0 -1.852112 -1.519591 0.709416 8 1 0 -2.027818 0.853930 0.179194 9 1 0 2.033638 -0.849026 -0.174487 10 1 0 0.694875 1.773626 0.647563 11 1 0 1.858261 1.519828 -0.705317 12 1 0 -0.702213 -1.770734 -0.653454 13 1 0 -0.624626 1.880099 -1.527589 14 1 0 0.046030 0.272018 -1.988624 15 1 0 -0.043435 -0.278547 1.993840 16 1 0 0.619388 -1.883729 1.520541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389740 0.000000 3 C 2.411685 1.389191 0.000000 4 C 2.014401 2.674048 3.144105 0.000000 5 C 2.674787 2.878604 2.675567 1.390230 0.000000 6 C 3.146685 2.677809 2.020646 2.414546 1.389776 7 H 1.076059 2.130339 3.377887 2.450628 3.477208 8 H 2.121512 1.075853 2.120101 3.191740 3.567271 9 H 3.197613 3.573044 3.197214 2.121776 1.075867 10 H 3.446821 2.775162 2.389367 2.709819 2.129038 11 H 4.037491 3.482996 2.461014 3.379296 2.128910 12 H 1.074344 2.126597 2.704897 2.392440 2.781490 13 H 3.377650 2.129244 1.076038 4.037031 3.481395 14 H 2.702446 2.126405 1.074153 3.441196 2.771933 15 H 2.390746 2.779342 3.450574 1.074504 2.127829 16 H 2.452800 3.478097 4.034470 1.076134 2.130864 6 7 8 9 10 6 C 0.000000 7 H 4.036199 0.000000 8 H 3.193715 2.438362 0.000000 9 H 2.120585 4.041039 4.418209 0.000000 10 H 1.074181 4.163682 2.911747 3.057180 0.000000 11 H 1.076071 5.000641 4.040717 2.433928 1.802266 12 H 3.452548 1.800765 3.056042 2.926403 4.025790 13 H 2.460871 4.250742 2.436202 4.042941 2.546312 14 H 2.389938 3.753962 3.055962 2.915205 3.102468 15 H 2.709647 2.541898 2.917742 3.056357 2.563002 16 H 3.380268 2.626563 4.037535 2.437998 3.760855 11 12 13 14 15 11 H 0.000000 12 H 4.169714 0.000000 13 H 2.640199 3.754826 0.000000 14 H 2.547173 2.552525 1.802292 0.000000 15 H 3.759794 3.109464 4.171090 4.021336 0.000000 16 H 4.251288 2.546694 5.000507 4.158152 1.799988 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988166 -1.195331 -0.255955 2 6 0 -1.412463 0.015669 0.277737 3 6 0 -0.963137 1.216224 -0.257639 4 6 0 0.960131 -1.217551 0.255374 5 6 0 1.412124 -0.015215 -0.276444 6 6 0 0.990696 1.196801 0.257309 7 1 0 -1.321044 -2.111295 0.200229 8 1 0 -1.796099 0.021277 1.282850 9 1 0 1.803669 -0.018584 -1.278528 10 1 0 0.832956 1.272342 1.317156 11 1 0 1.328840 2.110664 -0.199247 12 1 0 -0.841688 -1.269337 -1.317691 13 1 0 -1.281683 2.139261 0.194455 14 1 0 -0.804579 1.282919 -1.317929 15 1 0 0.809887 -1.290555 1.316815 16 1 0 1.274624 -2.140278 -0.200402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889761 4.0394258 2.4731229 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7939827753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.000051 0.000233 0.012874 Ang= 1.48 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619310568 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235786 -0.000563217 0.000543014 2 6 0.000974960 0.001047019 0.000141225 3 6 -0.001301156 -0.000548793 -0.000563526 4 6 -0.000450612 -0.000013728 0.000060212 5 6 -0.000113005 0.000917728 -0.000529108 6 6 0.000642309 -0.001113036 0.000966020 7 1 -0.000093763 0.000026556 -0.000057362 8 1 -0.000431549 -0.000131844 -0.000266071 9 1 0.000077348 -0.000029963 0.000097254 10 1 0.000202276 -0.000057572 0.000154135 11 1 -0.000337940 0.000171390 -0.000155612 12 1 0.000180853 -0.000018507 0.000095413 13 1 0.000490344 0.000083390 0.000154864 14 1 -0.000130767 0.000128959 -0.000256944 15 1 -0.000088864 0.000090200 -0.000231316 16 1 0.000143781 0.000011417 -0.000152201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301156 RMS 0.000457317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001189057 RMS 0.000273223 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09793 0.00765 0.01102 0.01888 0.01963 Eigenvalues --- 0.02116 0.02393 0.02795 0.03044 0.03432 Eigenvalues --- 0.04411 0.04862 0.05365 0.06533 0.06935 Eigenvalues --- 0.08395 0.08868 0.09162 0.11087 0.11918 Eigenvalues --- 0.12564 0.13087 0.14762 0.15221 0.15400 Eigenvalues --- 0.16748 0.19922 0.29825 0.36032 0.36039 Eigenvalues --- 0.36047 0.36059 0.36061 0.36065 0.36072 Eigenvalues --- 0.36170 0.36374 0.36417 0.41448 0.42469 Eigenvalues --- 0.46315 0.495911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 D3 D4 D14 A10 1 0.25765 0.23849 0.22457 -0.22218 -0.21957 D39 D42 D36 A1 D37 1 0.21798 0.20595 0.18671 0.18448 0.17962 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02361 0.12275 0.00143 -0.09793 2 R2 -0.64664 0.04092 0.00016 0.00765 3 R3 0.00168 0.00301 -0.00019 0.01102 4 R4 0.00133 -0.00012 -0.00019 0.01888 5 R5 -0.02612 -0.10271 0.00008 0.01963 6 R6 -0.00003 -0.00046 0.00027 0.02116 7 R7 0.64747 -0.09989 0.00017 0.02393 8 R8 -0.00187 0.00041 -0.00020 0.02795 9 R9 -0.00163 -0.00136 -0.00007 0.03044 10 R10 -0.02598 0.10873 0.00022 0.03432 11 R11 -0.00162 0.00327 0.00000 0.04411 12 R12 -0.00187 0.00375 0.00037 0.04862 13 R13 0.02368 -0.12775 -0.00009 0.05365 14 R14 -0.00003 0.00149 0.00036 0.06533 15 R15 0.00132 -0.00353 -0.00051 0.06935 16 R16 0.00168 -0.00071 0.00010 0.08395 17 A1 0.06769 0.18448 0.00001 0.08868 18 A2 -0.00018 -0.14678 -0.00010 0.09162 19 A3 -0.01693 -0.00701 0.00017 0.11087 20 A4 -0.03842 0.01425 -0.00005 0.11918 21 A5 0.03258 0.04622 -0.00017 0.12564 22 A6 -0.01699 -0.00513 0.00002 0.13087 23 A7 -0.01764 0.00417 0.00048 0.14762 24 A8 0.00094 -0.00675 -0.00002 0.15221 25 A9 0.01444 0.00671 -0.00003 0.15400 26 A10 -0.07837 -0.21957 0.00025 0.16748 27 A11 0.00687 0.08179 -0.00130 0.19922 28 A12 0.01166 0.02665 0.00028 0.29825 29 A13 0.03507 0.01187 0.00001 0.36032 30 A14 -0.02325 -0.01949 0.00007 0.36039 31 A15 0.01517 0.02147 -0.00007 0.36047 32 A16 -0.07850 0.25765 0.00001 0.36059 33 A17 -0.02327 0.01857 0.00000 0.36061 34 A18 0.03506 0.02255 0.00005 0.36065 35 A19 0.01243 -0.02704 0.00008 0.36072 36 A20 0.00643 -0.13225 -0.00008 0.36170 37 A21 0.01519 -0.02085 0.00000 0.36374 38 A22 -0.01749 -0.03844 0.00002 0.36417 39 A23 0.01453 0.00493 -0.00103 0.41448 40 A24 0.00083 0.02921 0.00060 0.42469 41 A25 0.06767 -0.17814 -0.00002 0.46315 42 A26 0.03191 -0.09055 -0.00032 0.49591 43 A27 -0.03811 0.01221 0.000001000.00000 44 A28 -0.01636 0.07308 0.000001000.00000 45 A29 -0.00050 0.07412 0.000001000.00000 46 A30 -0.01674 0.03164 0.000001000.00000 47 D1 0.09252 0.14165 0.000001000.00000 48 D2 0.09628 0.12774 0.000001000.00000 49 D3 0.05768 0.23849 0.000001000.00000 50 D4 0.06144 0.22457 0.000001000.00000 51 D5 -0.00943 -0.04956 0.000001000.00000 52 D6 -0.00567 -0.06347 0.000001000.00000 53 D7 -0.00034 0.04239 0.000001000.00000 54 D8 0.05558 -0.14527 0.000001000.00000 55 D9 0.09505 -0.04614 0.000001000.00000 56 D10 -0.09538 0.07968 0.000001000.00000 57 D11 -0.03947 -0.10799 0.000001000.00000 58 D12 0.00001 -0.00886 0.000001000.00000 59 D13 -0.05596 -0.03451 0.000001000.00000 60 D14 -0.00005 -0.22218 0.000001000.00000 61 D15 0.03942 -0.12305 0.000001000.00000 62 D16 0.02718 0.07943 0.000001000.00000 63 D17 -0.00019 0.12721 0.000001000.00000 64 D18 -0.06654 -0.11635 0.000001000.00000 65 D19 0.02067 0.09058 0.000001000.00000 66 D20 -0.00670 0.13836 0.000001000.00000 67 D21 -0.07306 -0.10520 0.000001000.00000 68 D22 0.00032 0.11122 0.000001000.00000 69 D23 0.04674 0.01300 0.000001000.00000 70 D24 0.09613 0.04434 0.000001000.00000 71 D25 -0.09593 -0.01371 0.000001000.00000 72 D26 -0.04952 -0.11193 0.000001000.00000 73 D27 -0.00012 -0.08059 0.000001000.00000 74 D28 -0.04669 0.01688 0.000001000.00000 75 D29 -0.00028 -0.08134 0.000001000.00000 76 D30 0.04911 -0.05001 0.000001000.00000 77 D31 -0.02678 0.06617 0.000001000.00000 78 D32 -0.02048 0.07337 0.000001000.00000 79 D33 0.06656 -0.15155 0.000001000.00000 80 D34 0.07286 -0.14436 0.000001000.00000 81 D35 0.00023 0.17952 0.000001000.00000 82 D36 0.00653 0.18671 0.000001000.00000 83 D37 -0.09264 0.17962 0.000001000.00000 84 D38 0.00950 -0.12071 0.000001000.00000 85 D39 -0.05766 0.21798 0.000001000.00000 86 D40 -0.09620 0.16759 0.000001000.00000 87 D41 0.00594 -0.13274 0.000001000.00000 88 D42 -0.06121 0.20595 0.000001000.00000 RFO step: Lambda0=2.093568183D-05 Lambda=-4.01837652D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279514 RMS(Int)= 0.00001414 Iteration 2 RMS(Cart)= 0.00001172 RMS(Int)= 0.00000593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62623 0.00087 0.00000 -0.00016 -0.00016 2.62607 R2 5.94637 -0.00007 0.00000 0.00045 0.00046 5.94683 R3 2.03346 0.00001 0.00000 -0.00013 -0.00013 2.03333 R4 2.03022 0.00003 0.00000 -0.00006 -0.00006 2.03015 R5 2.62519 -0.00034 0.00000 0.00091 0.00091 2.62611 R6 2.03307 0.00005 0.00000 0.00014 0.00014 2.03321 R7 5.94150 0.00006 0.00000 0.00533 0.00533 5.94683 R8 2.03342 -0.00004 0.00000 -0.00024 -0.00024 2.03317 R9 2.02986 0.00005 0.00000 0.00035 0.00035 2.03020 R10 2.62715 0.00006 0.00000 -0.00301 -0.00301 2.62414 R11 2.03052 -0.00007 0.00000 -0.00053 -0.00053 2.02999 R12 2.03360 -0.00003 0.00000 -0.00019 -0.00019 2.03341 R13 2.62630 -0.00119 0.00000 -0.00140 -0.00140 2.62490 R14 2.03309 0.00001 0.00000 0.00008 0.00008 2.03317 R15 2.02991 -0.00003 0.00000 0.00002 0.00002 2.02993 R16 2.03348 -0.00005 0.00000 -0.00023 -0.00023 2.03325 A1 1.00857 0.00057 0.00000 -0.00107 -0.00106 1.00750 A2 2.07658 -0.00031 0.00000 0.00163 0.00162 2.07820 A3 2.07278 0.00001 0.00000 0.00252 0.00250 2.07529 A4 2.45356 -0.00022 0.00000 -0.00166 -0.00167 2.45189 A5 1.69897 -0.00006 0.00000 -0.00309 -0.00310 1.69588 A6 1.98505 0.00015 0.00000 0.00094 0.00092 1.98597 A7 2.10170 0.00006 0.00000 -0.00004 -0.00005 2.10165 A8 2.06256 -0.00020 0.00000 0.00102 0.00100 2.06357 A9 2.06108 0.00023 0.00000 0.00237 0.00235 2.06343 A10 1.00748 -0.00059 0.00000 0.00099 0.00099 1.00847 A11 2.07563 0.00043 0.00000 0.00427 0.00428 2.07991 A12 2.07352 -0.00001 0.00000 -0.00040 -0.00040 2.07312 A13 2.45996 0.00002 0.00000 -0.00316 -0.00317 2.45679 A14 1.68991 0.00023 0.00000 0.00138 0.00137 1.69128 A15 1.98795 -0.00022 0.00000 -0.00224 -0.00226 1.98569 A16 1.00866 0.00068 0.00000 -0.00129 -0.00129 1.00737 A17 1.69939 -0.00015 0.00000 -0.00178 -0.00177 1.69762 A18 2.45497 -0.00029 0.00000 -0.00323 -0.00324 2.45173 A19 2.07386 0.00002 0.00000 0.00245 0.00244 2.07630 A20 2.07662 -0.00046 0.00000 -0.00030 -0.00031 2.07631 A21 1.98339 0.00030 0.00000 0.00243 0.00241 1.98581 A22 2.10450 -0.00019 0.00000 -0.00007 -0.00007 2.10443 A23 2.06226 -0.00005 0.00000 -0.00055 -0.00055 2.06171 A24 2.06100 0.00026 0.00000 0.00123 0.00123 2.06223 A25 1.00638 -0.00044 0.00000 0.00183 0.00184 1.00822 A26 1.69315 0.00005 0.00000 -0.00050 -0.00050 1.69265 A27 2.45597 0.00012 0.00000 -0.00037 -0.00038 2.45559 A28 2.07692 -0.00011 0.00000 -0.00102 -0.00103 2.07589 A29 2.07419 0.00034 0.00000 0.00071 0.00071 2.07490 A30 1.98782 -0.00011 0.00000 -0.00016 -0.00016 1.98766 D1 0.76243 0.00048 0.00000 0.00219 0.00218 0.76462 D2 -2.01367 0.00016 0.00000 -0.00850 -0.00850 -2.02217 D3 3.10133 0.00041 0.00000 -0.00053 -0.00053 3.10080 D4 0.32523 0.00009 0.00000 -0.01121 -0.01122 0.31401 D5 -0.63399 0.00019 0.00000 0.00896 0.00896 -0.62503 D6 2.87309 -0.00013 0.00000 -0.00173 -0.00172 2.87137 D7 -3.14141 0.00015 0.00000 -0.00006 -0.00007 -3.14148 D8 1.04709 0.00022 0.00000 0.00125 0.00125 1.04834 D9 -1.44248 0.00015 0.00000 0.00340 0.00340 -1.43908 D10 1.43526 -0.00010 0.00000 -0.00230 -0.00230 1.43295 D11 -0.65943 -0.00003 0.00000 -0.00099 -0.00099 -0.66042 D12 3.13418 -0.00010 0.00000 0.00116 0.00116 3.13535 D13 -1.05599 0.00009 0.00000 0.00519 0.00519 -1.05080 D14 3.13251 0.00016 0.00000 0.00651 0.00650 3.13902 D15 0.64294 0.00009 0.00000 0.00866 0.00866 0.65160 D16 -0.76047 0.00008 0.00000 -0.00249 -0.00249 -0.76296 D17 -3.10715 0.00030 0.00000 0.00258 0.00258 -3.10457 D18 0.62234 -0.00001 0.00000 0.00035 0.00035 0.62269 D19 2.01594 0.00031 0.00000 0.00791 0.00791 2.02385 D20 -0.33074 0.00053 0.00000 0.01298 0.01299 -0.31776 D21 -2.88444 0.00022 0.00000 0.01076 0.01076 -2.87368 D22 -3.13787 0.00006 0.00000 0.00065 0.00066 -3.13721 D23 -1.05145 0.00003 0.00000 0.00502 0.00502 -1.04643 D24 1.43929 -0.00010 0.00000 0.00111 0.00112 1.44041 D25 -1.43720 0.00007 0.00000 0.01037 0.01037 -1.42683 D26 0.64922 0.00005 0.00000 0.01474 0.01473 0.66396 D27 3.13996 -0.00009 0.00000 0.01083 0.01083 -3.13240 D28 1.05283 0.00008 0.00000 0.00226 0.00226 1.05509 D29 3.13925 0.00006 0.00000 0.00663 0.00663 -3.13731 D30 -0.65320 -0.00007 0.00000 0.00272 0.00272 -0.65048 D31 0.76251 0.00033 0.00000 0.00117 0.00117 0.76368 D32 -2.02099 0.00024 0.00000 -0.00098 -0.00099 -2.02197 D33 -0.63376 0.00009 0.00000 0.00625 0.00626 -0.62750 D34 2.86593 0.00000 0.00000 0.00410 0.00410 2.87003 D35 3.10309 0.00025 0.00000 -0.00279 -0.00279 3.10029 D36 0.31959 0.00016 0.00000 -0.00495 -0.00495 0.31464 D37 -0.75970 0.00020 0.00000 -0.00239 -0.00239 -0.76209 D38 0.62425 0.00006 0.00000 -0.00105 -0.00105 0.62320 D39 -3.10195 0.00025 0.00000 -0.00197 -0.00197 -3.10392 D40 2.02405 0.00023 0.00000 -0.00059 -0.00059 2.02346 D41 -2.87519 0.00008 0.00000 0.00075 0.00075 -2.87444 D42 -0.31820 0.00028 0.00000 -0.00017 -0.00017 -0.31838 Item Value Threshold Converged? Maximum Force 0.001189 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.013011 0.001800 NO RMS Displacement 0.002797 0.001200 NO Predicted change in Energy=-9.661072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152532 -1.070818 0.027758 2 6 0 -1.364449 0.235371 -0.396626 3 6 0 -0.451622 0.858206 -1.239253 4 6 0 0.452570 -0.859606 1.237577 5 6 0 1.363414 -0.232481 0.397706 6 6 0 1.150607 1.072952 -0.026533 7 1 0 -1.853381 -1.519064 0.710139 8 1 0 -2.033323 0.854226 0.175430 9 1 0 2.033702 -0.849458 -0.174688 10 1 0 0.694653 1.771609 0.650130 11 1 0 1.855698 1.520398 -0.704992 12 1 0 -0.700485 -1.770392 -0.650763 13 1 0 -0.617740 1.881290 -1.527842 14 1 0 0.042583 0.270978 -1.991002 15 1 0 -0.042950 -0.279243 1.993615 16 1 0 0.623257 -1.883970 1.519343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389655 0.000000 3 C 2.411996 1.389675 0.000000 4 C 2.021046 2.677901 3.146925 0.000000 5 C 2.677622 2.879425 2.676489 1.388636 0.000000 6 C 3.146926 2.676568 2.020877 2.412470 1.389035 7 H 1.075992 2.131203 3.378827 2.455704 3.478604 8 H 2.122121 1.075928 2.122056 3.200788 3.573257 9 H 3.200323 3.574009 3.197851 2.120041 1.075909 10 H 3.446568 2.774099 2.391239 2.706842 2.127753 11 H 4.037421 3.480766 2.459199 3.377390 2.128584 12 H 1.074309 2.128033 2.705140 2.392676 2.779234 13 H 3.379473 2.132199 1.075909 4.038022 3.478611 14 H 2.702611 2.126744 1.074338 3.445292 2.775606 15 H 2.392146 2.779288 3.451412 1.074223 2.127669 16 H 2.457533 3.480448 4.035436 1.076033 2.129159 6 7 8 9 10 6 C 0.000000 7 H 4.035489 0.000000 8 H 3.197818 2.439426 0.000000 9 H 2.120723 4.042363 4.423326 0.000000 10 H 1.074192 4.162284 2.916982 3.056692 0.000000 11 H 1.075950 4.999819 4.042699 2.434979 1.802078 12 H 3.449755 1.801219 3.057397 2.924132 4.022997 13 H 2.456499 4.254148 2.441285 4.039574 2.545185 14 H 2.393745 3.754343 3.056631 2.918720 3.106874 15 H 2.708137 2.542072 2.924404 3.056004 2.560274 16 H 3.378049 2.630913 4.044902 2.435017 3.758175 11 12 13 14 15 11 H 0.000000 12 H 4.167291 0.000000 13 H 2.631582 3.756448 0.000000 14 H 2.549953 2.552564 1.801013 0.000000 15 H 3.758464 3.106223 4.171205 4.023336 0.000000 16 H 4.249270 2.544514 5.000259 4.159748 1.801087 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976536 -1.207072 -0.255816 2 6 0 -1.412781 -0.000851 0.278845 3 6 0 -0.978255 1.204922 -0.258272 4 6 0 0.978840 -1.205320 0.255191 5 6 0 1.412541 0.001866 -0.276705 6 6 0 0.975591 1.207146 0.257892 7 1 0 -1.296506 -2.127440 0.200583 8 1 0 -1.803077 -0.000040 1.281487 9 1 0 1.803878 0.003146 -1.278919 10 1 0 0.818314 1.278928 1.318081 11 1 0 1.301105 2.126052 -0.197433 12 1 0 -0.823535 -1.279751 -1.316688 13 1 0 -1.301377 2.126698 0.192840 14 1 0 -0.823906 1.272812 -1.319294 15 1 0 0.825469 -1.281335 1.315688 16 1 0 1.303240 -2.123214 -0.203157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906122 4.0326682 2.4713632 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7487266625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000071 -0.000053 -0.006041 Ang= -0.69 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619317984 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023008 0.000282572 0.000050786 2 6 0.000283146 -0.000199085 -0.000120798 3 6 0.000077344 -0.000310349 0.000085106 4 6 -0.000285247 -0.000305643 0.000418582 5 6 0.000128726 -0.000147044 -0.000255972 6 6 0.000005068 0.000025763 -0.000171221 7 1 -0.000129168 0.000093734 -0.000090701 8 1 0.000036100 -0.000073000 -0.000042425 9 1 0.000085343 0.000081537 0.000035924 10 1 0.000160688 0.000007500 0.000090112 11 1 -0.000153232 0.000212527 -0.000096291 12 1 0.000004110 0.000120079 -0.000028200 13 1 -0.000221184 0.000030555 0.000148281 14 1 0.000036593 0.000062826 0.000025957 15 1 0.000018413 0.000119594 -0.000064997 16 1 -0.000023691 -0.000001567 0.000015858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418582 RMS 0.000150872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494674 RMS 0.000103614 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09976 0.00808 0.01493 0.01766 0.01927 Eigenvalues --- 0.02031 0.02336 0.02771 0.03088 0.03435 Eigenvalues --- 0.04370 0.04634 0.05561 0.06499 0.06855 Eigenvalues --- 0.08376 0.08836 0.09154 0.11105 0.11913 Eigenvalues --- 0.12559 0.13112 0.14810 0.15233 0.15440 Eigenvalues --- 0.16845 0.19760 0.29853 0.36032 0.36040 Eigenvalues --- 0.36048 0.36060 0.36061 0.36065 0.36072 Eigenvalues --- 0.36170 0.36374 0.36421 0.41483 0.42599 Eigenvalues --- 0.46197 0.498131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 D3 D4 D39 A10 1 0.26148 0.23322 0.22426 0.22157 -0.22092 D14 D42 D36 A1 D35 1 -0.21418 0.20276 0.19929 0.18986 0.18613 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 0.7001 Tangent TS vect // Eig F Eigenval 1 R1 0.02362 -0.00488 0.00018 0.05561 2 R2 -0.64650 -0.33016 -0.00012 0.00808 3 R3 0.00168 0.00167 0.00012 0.01493 4 R4 0.00133 0.00841 0.00007 0.01766 5 R5 -0.02606 0.03238 0.00007 0.01927 6 R6 -0.00003 -0.00163 0.00009 0.02031 7 R7 0.64749 0.42766 0.00004 0.02336 8 R8 -0.00188 0.00123 0.00000 0.02771 9 R9 -0.00163 -0.01443 0.00004 0.03088 10 R10 -0.02604 -0.00296 -0.00001 0.03435 11 R11 -0.00163 -0.00094 0.00011 0.04370 12 R12 -0.00187 -0.00089 0.00013 0.04634 13 R13 0.02358 0.01535 -0.00019 -0.09976 14 R14 -0.00003 -0.00194 0.00004 0.06499 15 R15 0.00132 -0.00457 0.00008 0.06855 16 R16 0.00168 0.00297 0.00011 0.08376 17 A1 0.06770 0.00803 0.00008 0.08836 18 A2 0.00004 0.04503 0.00005 0.09154 19 A3 -0.01653 -0.08627 0.00013 0.11105 20 A4 -0.03862 0.01214 -0.00001 0.11913 21 A5 0.03229 0.09382 -0.00004 0.12559 22 A6 -0.01693 -0.05616 -0.00013 0.13112 23 A7 -0.01757 0.02673 -0.00013 0.14810 24 A8 0.00075 0.03954 0.00000 0.15233 25 A9 0.01471 -0.05536 -0.00008 0.15440 26 A10 -0.07854 -0.05383 -0.00007 0.16845 27 A11 0.00650 -0.11231 0.00007 0.19760 28 A12 0.01179 0.09394 -0.00002 0.29853 29 A13 0.03547 -0.03381 0.00000 0.36032 30 A14 -0.02329 -0.09932 -0.00003 0.36040 31 A15 0.01523 0.13248 0.00002 0.36048 32 A16 -0.07857 -0.08997 -0.00003 0.36060 33 A17 -0.02309 -0.03322 0.00002 0.36061 34 A18 0.03513 0.02467 -0.00005 0.36065 35 A19 0.01216 0.04339 0.00003 0.36072 36 A20 0.00621 -0.10732 -0.00002 0.36170 37 A21 0.01519 0.09427 0.00003 0.36374 38 A22 -0.01752 0.04506 -0.00007 0.36421 39 A23 0.01462 -0.01626 0.00023 0.41483 40 A24 0.00079 -0.02408 -0.00035 0.42599 41 A25 0.06778 0.03171 -0.00064 0.46197 42 A26 0.03205 0.07246 0.00032 0.49813 43 A27 -0.03833 -0.08314 0.000001000.00000 44 A28 -0.01647 -0.03494 0.000001000.00000 45 A29 -0.00040 0.08366 0.000001000.00000 46 A30 -0.01681 -0.05228 0.000001000.00000 47 D1 0.09280 0.02973 0.000001000.00000 48 D2 0.09636 0.00673 0.000001000.00000 49 D3 0.05779 0.03016 0.000001000.00000 50 D4 0.06136 0.00716 0.000001000.00000 51 D5 -0.00932 -0.16768 0.000001000.00000 52 D6 -0.00575 -0.19068 0.000001000.00000 53 D7 -0.00024 -0.03693 0.000001000.00000 54 D8 0.05567 0.05975 0.000001000.00000 55 D9 0.09516 0.17683 0.000001000.00000 56 D10 -0.09534 -0.11422 0.000001000.00000 57 D11 -0.03944 -0.01753 0.000001000.00000 58 D12 0.00005 0.09955 0.000001000.00000 59 D13 -0.05595 -0.20393 0.000001000.00000 60 D14 -0.00005 -0.10725 0.000001000.00000 61 D15 0.03944 0.00984 0.000001000.00000 62 D16 0.02714 -0.00045 0.000001000.00000 63 D17 0.00004 0.01107 0.000001000.00000 64 D18 -0.06652 -0.24207 0.000001000.00000 65 D19 0.02080 0.04142 0.000001000.00000 66 D20 -0.00630 0.05294 0.000001000.00000 67 D21 -0.07285 -0.20019 0.000001000.00000 68 D22 0.00017 -0.02077 0.000001000.00000 69 D23 0.04679 0.07247 0.000001000.00000 70 D24 0.09597 0.26936 0.000001000.00000 71 D25 -0.09575 -0.25192 0.000001000.00000 72 D26 -0.04913 -0.15868 0.000001000.00000 73 D27 0.00005 0.03821 0.000001000.00000 74 D28 -0.04669 -0.21089 0.000001000.00000 75 D29 -0.00008 -0.11765 0.000001000.00000 76 D30 0.04911 0.07923 0.000001000.00000 77 D31 -0.02703 -0.03346 0.000001000.00000 78 D32 -0.02077 -0.04300 0.000001000.00000 79 D33 0.06668 0.10497 0.000001000.00000 80 D34 0.07294 0.09543 0.000001000.00000 81 D35 0.00016 0.01850 0.000001000.00000 82 D36 0.00643 0.00896 0.000001000.00000 83 D37 -0.09277 -0.07023 0.000001000.00000 84 D38 0.00938 0.07626 0.000001000.00000 85 D39 -0.05781 0.05266 0.000001000.00000 86 D40 -0.09629 -0.05913 0.000001000.00000 87 D41 0.00586 0.08736 0.000001000.00000 88 D42 -0.06132 0.06376 0.000001000.00000 RFO step: Lambda0=5.561377996D-02 Lambda=-6.47454592D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.05018533 RMS(Int)= 0.00213562 Iteration 2 RMS(Cart)= 0.00185515 RMS(Int)= 0.00084506 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00084505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62607 -0.00049 0.00000 0.00206 0.00222 2.62829 R2 5.94683 -0.00001 0.00000 0.14967 0.14893 6.09576 R3 2.03333 -0.00001 0.00000 -0.00076 -0.00076 2.03257 R4 2.03015 -0.00006 0.00000 -0.00381 -0.00381 2.02634 R5 2.62611 -0.00035 0.00000 -0.01457 -0.01439 2.61172 R6 2.03321 -0.00009 0.00000 0.00074 0.00074 2.03395 R7 5.94683 -0.00004 0.00000 -0.19378 -0.19333 5.75350 R8 2.03317 0.00002 0.00000 -0.00056 -0.00056 2.03262 R9 2.03020 -0.00004 0.00000 0.00654 0.00654 2.03675 R10 2.62414 0.00047 0.00000 0.00123 0.00143 2.62557 R11 2.02999 0.00001 0.00000 0.00042 0.00042 2.03041 R12 2.03341 0.00000 0.00000 0.00040 0.00040 2.03381 R13 2.62490 0.00030 0.00000 -0.00681 -0.00664 2.61826 R14 2.03317 -0.00001 0.00000 0.00088 0.00088 2.03405 R15 2.02993 -0.00001 0.00000 0.00208 0.00208 2.03201 R16 2.03325 0.00005 0.00000 -0.00135 -0.00135 2.03190 A1 1.00750 -0.00006 0.00000 -0.00385 -0.00345 1.00406 A2 2.07820 0.00005 0.00000 -0.02025 -0.02073 2.05747 A3 2.07529 -0.00010 0.00000 0.03912 0.03790 2.11319 A4 2.45189 0.00009 0.00000 -0.00552 -0.00565 2.44624 A5 1.69588 -0.00007 0.00000 -0.04259 -0.04210 1.65378 A6 1.98597 0.00003 0.00000 0.02547 0.02416 2.01012 A7 2.10165 0.00000 0.00000 -0.01212 -0.01179 2.08986 A8 2.06357 -0.00002 0.00000 -0.01792 -0.01787 2.04569 A9 2.06343 0.00002 0.00000 0.02509 0.02467 2.08810 A10 1.00847 0.00006 0.00000 0.02465 0.02540 1.03387 A11 2.07991 -0.00011 0.00000 0.05083 0.04948 2.12939 A12 2.07312 0.00006 0.00000 -0.04262 -0.04484 2.02828 A13 2.45679 -0.00008 0.00000 0.01531 0.01266 2.46945 A14 1.69128 0.00003 0.00000 0.04505 0.04714 1.73842 A15 1.98569 0.00005 0.00000 -0.06009 -0.06032 1.92537 A16 1.00737 -0.00012 0.00000 0.04050 0.04126 1.04863 A17 1.69762 -0.00004 0.00000 0.01504 0.01574 1.71336 A18 2.45173 0.00005 0.00000 -0.01122 -0.01477 2.43696 A19 2.07630 -0.00005 0.00000 -0.01964 -0.02083 2.05547 A20 2.07631 0.00006 0.00000 0.04881 0.04996 2.12627 A21 1.98581 0.00003 0.00000 -0.04272 -0.04303 1.94278 A22 2.10443 0.00005 0.00000 -0.02038 -0.02014 2.08429 A23 2.06171 0.00004 0.00000 0.00737 0.00705 2.06876 A24 2.06223 -0.00008 0.00000 0.01088 0.01093 2.07316 A25 1.00822 0.00005 0.00000 -0.01418 -0.01357 0.99465 A26 1.69265 0.00004 0.00000 -0.03277 -0.03283 1.65982 A27 2.45559 -0.00003 0.00000 0.03768 0.03706 2.49265 A28 2.07589 -0.00004 0.00000 0.01576 0.01501 2.09090 A29 2.07490 0.00004 0.00000 -0.03800 -0.03607 2.03883 A30 1.98766 -0.00004 0.00000 0.02367 0.02297 2.01062 D1 0.76462 -0.00006 0.00000 -0.01363 -0.01424 0.75038 D2 -2.02217 -0.00007 0.00000 -0.00319 -0.00417 -2.02634 D3 3.10080 0.00002 0.00000 -0.01394 -0.01405 3.08675 D4 0.31401 0.00002 0.00000 -0.00350 -0.00399 0.31003 D5 -0.62503 0.00000 0.00000 0.07610 0.07679 -0.54824 D6 2.87137 0.00000 0.00000 0.08654 0.08686 2.95823 D7 -3.14148 -0.00003 0.00000 0.01670 0.01725 -3.12422 D8 1.04834 0.00006 0.00000 -0.02694 -0.02706 1.02128 D9 -1.43908 0.00011 0.00000 -0.08010 -0.08064 -1.51972 D10 1.43295 0.00000 0.00000 0.05170 0.05244 1.48539 D11 -0.66042 0.00009 0.00000 0.00807 0.00813 -0.65229 D12 3.13535 0.00014 0.00000 -0.04510 -0.04546 3.08989 D13 -1.05080 -0.00009 0.00000 0.09251 0.09300 -0.95780 D14 3.13902 -0.00001 0.00000 0.04887 0.04869 -3.09548 D15 0.65160 0.00005 0.00000 -0.00430 -0.00489 0.64670 D16 -0.76296 -0.00003 0.00000 0.00011 0.00079 -0.76216 D17 -3.10457 0.00001 0.00000 -0.00516 -0.00634 -3.11091 D18 0.62269 0.00000 0.00000 0.10986 0.10923 0.73192 D19 2.02385 -0.00004 0.00000 -0.01889 -0.01818 2.00567 D20 -0.31776 0.00001 0.00000 -0.02415 -0.02532 -0.34308 D21 -2.87368 0.00000 0.00000 0.09087 0.09025 -2.78343 D22 -3.13721 -0.00002 0.00000 0.00930 0.00880 -3.12841 D23 -1.04643 -0.00003 0.00000 -0.03286 -0.03267 -1.07909 D24 1.44041 0.00004 0.00000 -0.12216 -0.12202 1.31839 D25 -1.42683 -0.00009 0.00000 0.11426 0.11416 -1.31267 D26 0.66396 -0.00010 0.00000 0.07210 0.07269 0.73665 D27 -3.13240 -0.00004 0.00000 -0.01721 -0.01666 3.13413 D28 1.05509 -0.00005 0.00000 0.09560 0.09478 1.14987 D29 -3.13731 -0.00006 0.00000 0.05344 0.05331 -3.08400 D30 -0.65048 0.00000 0.00000 -0.03586 -0.03604 -0.68652 D31 0.76368 -0.00001 0.00000 0.01511 0.01438 0.77806 D32 -2.02197 -0.00004 0.00000 0.01941 0.01871 -2.00326 D33 -0.62750 0.00009 0.00000 -0.04741 -0.04722 -0.67473 D34 2.87003 0.00006 0.00000 -0.04310 -0.04290 2.82714 D35 3.10029 0.00000 0.00000 -0.00859 -0.00726 3.09303 D36 0.31464 -0.00003 0.00000 -0.00429 -0.00293 0.31171 D37 -0.76209 -0.00005 0.00000 0.03164 0.03258 -0.72950 D38 0.62320 0.00007 0.00000 -0.03446 -0.03448 0.58872 D39 -3.10392 -0.00001 0.00000 -0.02412 -0.02378 -3.12771 D40 2.02346 0.00000 0.00000 0.02663 0.02745 2.05091 D41 -2.87444 0.00013 0.00000 -0.03947 -0.03961 -2.91405 D42 -0.31838 0.00004 0.00000 -0.02913 -0.02891 -0.34729 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.179500 0.001800 NO RMS Displacement 0.050167 0.001200 NO Predicted change in Energy= 5.779825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173683 -1.092668 0.027113 2 6 0 -1.381053 0.219221 -0.385624 3 6 0 -0.453594 0.835020 -1.204590 4 6 0 0.439615 -0.834779 1.179453 5 6 0 1.386541 -0.210530 0.376921 6 6 0 1.188078 1.104114 -0.012946 7 1 0 -1.887600 -1.525467 0.705273 8 1 0 -2.053845 0.819537 0.202111 9 1 0 2.061220 -0.824368 -0.194559 10 1 0 0.692469 1.789426 0.651112 11 1 0 1.940424 1.541670 -0.644337 12 1 0 -0.653848 -1.793414 -0.596213 13 1 0 -0.563385 1.856606 -1.522795 14 1 0 -0.052404 0.234859 -2.004907 15 1 0 -0.021509 -0.251942 1.955405 16 1 0 0.532573 -1.867283 1.468582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390830 0.000000 3 C 2.398250 1.382061 0.000000 4 C 1.999281 2.622063 3.044620 0.000000 5 C 2.730436 2.902712 2.642054 1.389393 0.000000 6 C 3.225736 2.742692 2.046342 2.396105 1.385523 7 H 1.075590 2.119099 3.357953 2.473424 3.543568 8 H 2.112307 1.076318 2.130692 3.147904 3.595532 9 H 3.253570 3.602059 3.177739 2.125469 1.076373 10 H 3.489751 2.799975 2.380752 2.688779 2.134652 11 H 4.133794 3.584413 2.558234 3.350544 2.102370 12 H 1.072291 2.150319 2.705344 2.295131 2.759655 13 H 3.387167 2.154709 1.075614 3.943565 3.418214 14 H 2.673705 2.094666 1.077801 3.395048 2.818163 15 H 2.398465 2.747867 3.369533 1.074447 2.115640 16 H 2.364143 3.384309 3.926935 1.076244 2.160050 6 7 8 9 10 6 C 0.000000 7 H 4.109784 0.000000 8 H 3.261486 2.404133 0.000000 9 H 2.124713 4.110281 4.448992 0.000000 10 H 1.075292 4.200977 2.946952 3.069293 0.000000 11 H 1.075237 5.087489 4.146340 2.411438 1.815754 12 H 3.482607 1.813230 3.069988 2.910664 4.025559 13 H 2.431771 4.261015 2.504452 3.979998 2.511484 14 H 2.502461 3.716418 3.036205 2.977705 3.166378 15 H 2.678879 2.582052 2.890068 3.047586 2.525496 16 H 3.384348 2.560608 3.938592 2.488066 3.750379 11 12 13 14 15 11 H 0.000000 12 H 4.225559 0.000000 13 H 2.672065 3.766880 0.000000 14 H 2.744135 2.541661 1.767370 0.000000 15 H 3.718183 3.047415 4.103350 3.990238 0.000000 16 H 4.250581 2.382526 4.900695 4.101990 1.775762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437208 -0.671740 -0.248720 2 6 0 -1.287546 0.606683 0.278198 3 6 0 -0.352003 1.466875 -0.264871 4 6 0 0.333182 -1.454324 0.251684 5 6 0 1.292134 -0.601222 -0.280331 6 6 0 1.454519 0.663176 0.262443 7 1 0 -2.137210 -1.333998 0.229092 8 1 0 -1.641902 0.770148 1.281279 9 1 0 1.646556 -0.785607 -1.279814 10 1 0 1.304491 0.815655 1.316243 11 1 0 2.199228 1.293232 -0.189854 12 1 0 -1.262995 -0.865601 -1.288852 13 1 0 -0.186480 2.453003 0.131485 14 1 0 -0.285013 1.479804 -1.340510 15 1 0 0.200848 -1.455930 1.317949 16 1 0 0.144013 -2.427389 -0.167435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6868738 3.9621119 2.4714723 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8990247488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974415 0.005102 -0.000152 0.224699 Ang= 25.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724623. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613634308 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008058523 0.006175342 0.004096058 2 6 0.000245060 0.002443284 0.002881591 3 6 -0.000978046 0.006001058 -0.021056291 4 6 -0.005277556 -0.006781465 0.015564376 5 6 -0.005265201 -0.006100375 0.001844294 6 6 0.000667315 -0.007559955 -0.000379447 7 1 0.002029420 -0.002619972 0.000527537 8 1 0.000660052 0.000869930 -0.000724605 9 1 0.000010447 0.001476185 -0.000214560 10 1 0.002344278 -0.000883669 -0.000177741 11 1 -0.004860601 0.004057020 -0.004150358 12 1 -0.006811511 -0.000182811 -0.006400864 13 1 -0.006145165 0.001600774 0.004176159 14 1 0.009081793 -0.000477983 0.005786683 15 1 -0.001911911 0.001763422 -0.001046194 16 1 0.008153102 0.000219216 -0.000726637 ------------------------------------------------------------------- Cartesian Forces: Max 0.021056291 RMS 0.005537344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010291039 RMS 0.002836667 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10167 0.00571 0.01431 0.01575 0.01881 Eigenvalues --- 0.01994 0.02302 0.02858 0.03275 0.03474 Eigenvalues --- 0.04443 0.04514 0.05518 0.06396 0.06862 Eigenvalues --- 0.08328 0.08716 0.09241 0.11096 0.11804 Eigenvalues --- 0.12548 0.13171 0.14858 0.15192 0.15428 Eigenvalues --- 0.17093 0.19647 0.29842 0.36029 0.36041 Eigenvalues --- 0.36050 0.36060 0.36061 0.36065 0.36081 Eigenvalues --- 0.36171 0.36374 0.36420 0.41336 0.42586 Eigenvalues --- 0.46140 0.496911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 D3 D39 D14 A10 1 0.25835 0.24141 0.22513 -0.22368 -0.21874 D4 D42 D36 D35 D37 1 0.21663 0.21308 0.19639 0.19049 0.18450 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02331 0.13232 -0.00249 -0.10167 2 R2 -0.66085 0.03359 0.00002 0.00571 3 R3 0.00159 0.00370 0.00078 0.01431 4 R4 0.00111 0.00208 0.00055 0.01575 5 R5 -0.02600 -0.09560 -0.00008 0.01881 6 R6 -0.00003 0.00152 0.00021 0.01994 7 R7 0.63352 -0.09456 -0.00014 0.02302 8 R8 -0.00200 -0.00017 0.00084 0.02858 9 R9 -0.00159 -0.00094 -0.00102 0.03275 10 R10 -0.02495 0.10514 -0.00201 0.03474 11 R11 -0.00177 0.00307 0.00857 0.04443 12 R12 -0.00197 0.00385 0.00094 0.04514 13 R13 0.02362 -0.12794 -0.02146 0.05518 14 R14 -0.00003 0.00207 -0.00215 0.06396 15 R15 0.00126 -0.00178 -0.00188 0.06862 16 R16 0.00158 -0.00194 0.00471 0.08328 17 A1 0.06509 0.18187 0.00040 0.08716 18 A2 0.00204 -0.14769 0.00359 0.09241 19 A3 -0.01356 0.00462 -0.00274 0.11096 20 A4 -0.03843 0.02097 -0.00556 0.11804 21 A5 0.02913 0.05704 -0.00105 0.12548 22 A6 -0.01621 -0.00139 -0.00156 0.13171 23 A7 -0.01901 0.00965 -0.00296 0.14858 24 A8 -0.00089 -0.00568 0.00140 0.15192 25 A9 0.01596 0.00419 0.00078 0.15428 26 A10 -0.08379 -0.21874 -0.00162 0.17093 27 A11 0.01005 0.07732 0.00544 0.19647 28 A12 0.01477 0.03211 0.00058 0.29842 29 A13 0.04287 0.03133 0.00120 0.36029 30 A14 -0.02754 -0.03256 -0.00033 0.36041 31 A15 0.01416 0.02992 -0.00111 0.36050 32 A16 -0.08317 0.25835 -0.00009 0.36060 33 A17 -0.02535 0.02859 0.00018 0.36061 34 A18 0.04261 0.01982 -0.00002 0.36065 35 A19 0.01322 -0.03563 0.00208 0.36081 36 A20 0.00663 -0.14382 -0.00003 0.36171 37 A21 0.01537 -0.01580 -0.00040 0.36374 38 A22 -0.02019 -0.03741 -0.00087 0.36420 39 A23 0.01618 0.00191 0.00052 0.41336 40 A24 0.00035 0.03140 0.00194 0.42586 41 A25 0.06435 -0.17309 0.00205 0.46140 42 A26 0.03149 -0.07044 0.00383 0.49691 43 A27 -0.03538 0.00210 0.000001000.00000 44 A28 -0.01547 0.05625 0.000001000.00000 45 A29 -0.00353 0.08823 0.000001000.00000 46 A30 -0.01550 0.02507 0.000001000.00000 47 D1 0.09030 0.13894 0.000001000.00000 48 D2 0.09844 0.11416 0.000001000.00000 49 D3 0.05170 0.24141 0.000001000.00000 50 D4 0.05984 0.21663 0.000001000.00000 51 D5 -0.01494 -0.08500 0.000001000.00000 52 D6 -0.00680 -0.10978 0.000001000.00000 53 D7 -0.00127 0.04423 0.000001000.00000 54 D8 0.06005 -0.12856 0.000001000.00000 55 D9 0.09740 -0.02612 0.000001000.00000 56 D10 -0.09862 0.09067 0.000001000.00000 57 D11 -0.03730 -0.08212 0.000001000.00000 58 D12 0.00005 0.02033 0.000001000.00000 59 D13 -0.06024 -0.05088 0.000001000.00000 60 D14 0.00108 -0.22368 0.000001000.00000 61 D15 0.03843 -0.12123 0.000001000.00000 62 D16 0.02874 0.07775 0.000001000.00000 63 D17 0.00390 0.12080 0.000001000.00000 64 D18 -0.06117 -0.10242 0.000001000.00000 65 D19 0.01664 0.10111 0.000001000.00000 66 D20 -0.00820 0.14416 0.000001000.00000 67 D21 -0.07327 -0.07905 0.000001000.00000 68 D22 0.00144 0.09672 0.000001000.00000 69 D23 0.04271 0.00358 0.000001000.00000 70 D24 0.09118 0.05330 0.000001000.00000 71 D25 -0.09106 -0.03714 0.000001000.00000 72 D26 -0.04978 -0.13028 0.000001000.00000 73 D27 -0.00132 -0.08056 0.000001000.00000 74 D28 -0.03921 0.02087 0.000001000.00000 75 D29 0.00207 -0.07228 0.000001000.00000 76 D30 0.05054 -0.02255 0.000001000.00000 77 D31 -0.02740 0.05541 0.000001000.00000 78 D32 -0.01638 0.06131 0.000001000.00000 79 D33 0.06381 -0.15924 0.000001000.00000 80 D34 0.07483 -0.15333 0.000001000.00000 81 D35 -0.00395 0.19049 0.000001000.00000 82 D36 0.00707 0.19639 0.000001000.00000 83 D37 -0.09069 0.18450 0.000001000.00000 84 D38 0.01534 -0.09254 0.000001000.00000 85 D39 -0.05251 0.22513 0.000001000.00000 86 D40 -0.09849 0.17245 0.000001000.00000 87 D41 0.00754 -0.10458 0.000001000.00000 88 D42 -0.06031 0.21308 0.000001000.00000 RFO step: Lambda0=6.103768125D-05 Lambda=-9.74297857D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04298124 RMS(Int)= 0.00162750 Iteration 2 RMS(Cart)= 0.00139736 RMS(Int)= 0.00062788 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00062788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62829 0.00182 0.00000 -0.00086 -0.00076 2.62753 R2 6.09576 -0.00749 0.00000 -0.12253 -0.12300 5.97276 R3 2.03257 0.00004 0.00000 0.00063 0.00063 2.03320 R4 2.02634 0.00054 0.00000 0.00332 0.00332 2.02966 R5 2.61172 0.00234 0.00000 0.01152 0.01160 2.62332 R6 2.03395 -0.00032 0.00000 -0.00088 -0.00088 2.03307 R7 5.75350 0.01029 0.00000 0.16202 0.16233 5.91583 R8 2.03262 0.00091 0.00000 0.00091 0.00091 2.03352 R9 2.03675 -0.00065 0.00000 -0.00573 -0.00573 2.03102 R10 2.62557 0.00081 0.00000 0.00052 0.00060 2.62617 R11 2.03041 0.00102 0.00000 0.00019 0.00019 2.03060 R12 2.03381 0.00030 0.00000 -0.00020 -0.00020 2.03360 R13 2.61826 0.00248 0.00000 0.00601 0.00611 2.62437 R14 2.03405 -0.00072 0.00000 -0.00108 -0.00108 2.03297 R15 2.03201 -0.00175 0.00000 -0.00250 -0.00250 2.02950 R16 2.03190 0.00069 0.00000 0.00150 0.00150 2.03340 A1 1.00406 -0.00229 0.00000 0.00306 0.00346 1.00751 A2 2.05747 0.00291 0.00000 0.01898 0.01854 2.07601 A3 2.11319 -0.00268 0.00000 -0.03247 -0.03339 2.07980 A4 2.44624 0.00073 0.00000 0.00611 0.00596 2.45220 A5 1.65378 0.00239 0.00000 0.03403 0.03440 1.68817 A6 2.01012 -0.00153 0.00000 -0.01933 -0.02029 1.98983 A7 2.08986 0.00063 0.00000 0.00987 0.01010 2.09996 A8 2.04569 0.00204 0.00000 0.01549 0.01554 2.06123 A9 2.08810 -0.00261 0.00000 -0.02227 -0.02253 2.06557 A10 1.03387 -0.00065 0.00000 -0.02292 -0.02236 1.01151 A11 2.12939 -0.00269 0.00000 -0.04141 -0.04251 2.08688 A12 2.02828 0.00316 0.00000 0.04234 0.04071 2.06900 A13 2.46945 -0.00079 0.00000 -0.01160 -0.01355 2.45590 A14 1.73842 -0.00265 0.00000 -0.03967 -0.03813 1.70030 A15 1.92537 0.00285 0.00000 0.05138 0.05119 1.97656 A16 1.04863 -0.00510 0.00000 -0.03503 -0.03429 1.01434 A17 1.71336 -0.00038 0.00000 -0.01495 -0.01453 1.69883 A18 2.43696 0.00332 0.00000 0.01933 0.01684 2.45380 A19 2.05547 0.00179 0.00000 0.01828 0.01739 2.07286 A20 2.12627 -0.00064 0.00000 -0.04213 -0.04100 2.08527 A21 1.94278 0.00006 0.00000 0.03428 0.03391 1.97669 A22 2.08429 0.00223 0.00000 0.01778 0.01784 2.10213 A23 2.06876 0.00007 0.00000 -0.00516 -0.00532 2.06344 A24 2.07316 -0.00206 0.00000 -0.01061 -0.01054 2.06262 A25 0.99465 0.00083 0.00000 0.00931 0.00974 1.00439 A26 1.65982 0.00099 0.00000 0.02770 0.02763 1.68745 A27 2.49265 -0.00235 0.00000 -0.03252 -0.03291 2.45974 A28 2.09090 -0.00220 0.00000 -0.01391 -0.01442 2.07648 A29 2.03883 0.00220 0.00000 0.03116 0.03265 2.07148 A30 2.01062 -0.00009 0.00000 -0.01783 -0.01842 1.99220 D1 0.75038 -0.00055 0.00000 0.01107 0.01062 0.76099 D2 -2.02634 -0.00018 0.00000 0.00668 0.00597 -2.02037 D3 3.08675 -0.00105 0.00000 0.01162 0.01155 3.09830 D4 0.31003 -0.00068 0.00000 0.00723 0.00691 0.31693 D5 -0.54824 -0.00436 0.00000 -0.06702 -0.06652 -0.61475 D6 2.95823 -0.00398 0.00000 -0.07141 -0.07116 2.88706 D7 -3.12422 -0.00204 0.00000 -0.01764 -0.01720 -3.14142 D8 1.02128 0.00163 0.00000 0.02212 0.02209 1.04336 D9 -1.51972 0.00434 0.00000 0.06904 0.06860 -1.45112 D10 1.48539 -0.00384 0.00000 -0.04917 -0.04864 1.43675 D11 -0.65229 -0.00017 0.00000 -0.00941 -0.00936 -0.66165 D12 3.08989 0.00254 0.00000 0.03751 0.03716 3.12705 D13 -0.95780 -0.00628 0.00000 -0.08285 -0.08244 -1.04023 D14 -3.09548 -0.00262 0.00000 -0.04309 -0.04315 -3.13864 D15 0.64670 0.00009 0.00000 0.00383 0.00336 0.65007 D16 -0.76216 -0.00049 0.00000 -0.00153 -0.00099 -0.76316 D17 -3.11091 0.00005 0.00000 0.00995 0.00897 -3.10194 D18 0.73192 -0.00625 0.00000 -0.09167 -0.09213 0.63979 D19 2.00567 0.00011 0.00000 0.01107 0.01166 2.01733 D20 -0.34308 0.00066 0.00000 0.02255 0.02162 -0.32145 D21 -2.78343 -0.00564 0.00000 -0.07907 -0.07948 -2.86291 D22 -3.12841 -0.00069 0.00000 -0.00925 -0.00971 -3.13812 D23 -1.07909 0.00231 0.00000 0.02536 0.02540 -1.05369 D24 1.31839 0.00665 0.00000 0.09939 0.09946 1.41785 D25 -1.31267 -0.00560 0.00000 -0.09971 -0.09973 -1.41240 D26 0.73665 -0.00260 0.00000 -0.06510 -0.06463 0.67202 D27 3.13413 0.00174 0.00000 0.00893 0.00943 -3.13962 D28 1.14987 -0.00597 0.00000 -0.08364 -0.08423 1.06564 D29 -3.08400 -0.00297 0.00000 -0.04903 -0.04912 -3.13312 D30 -0.68652 0.00137 0.00000 0.02500 0.02494 -0.66158 D31 0.77806 -0.00172 0.00000 -0.01234 -0.01284 0.76522 D32 -2.00326 -0.00201 0.00000 -0.01622 -0.01668 -2.01995 D33 -0.67473 0.00298 0.00000 0.03979 0.03991 -0.63481 D34 2.82714 0.00268 0.00000 0.03591 0.03607 2.86321 D35 3.09303 0.00078 0.00000 0.00866 0.00950 3.10254 D36 0.31171 0.00048 0.00000 0.00478 0.00566 0.31738 D37 -0.72950 -0.00271 0.00000 -0.02869 -0.02798 -0.75749 D38 0.58872 0.00112 0.00000 0.02893 0.02889 0.61761 D39 -3.12771 0.00097 0.00000 0.02252 0.02281 -3.10489 D40 2.05091 -0.00197 0.00000 -0.02365 -0.02307 2.02784 D41 -2.91405 0.00186 0.00000 0.03397 0.03380 -2.88025 D42 -0.34729 0.00171 0.00000 0.02756 0.02773 -0.31957 Item Value Threshold Converged? Maximum Force 0.010291 0.000450 NO RMS Force 0.002837 0.000300 NO Maximum Displacement 0.154395 0.001800 NO RMS Displacement 0.042931 0.001200 NO Predicted change in Energy=-5.566385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154826 -1.075791 0.027130 2 6 0 -1.367438 0.231841 -0.394993 3 6 0 -0.453078 0.855073 -1.233218 4 6 0 0.448176 -0.855262 1.229031 5 6 0 1.366367 -0.229435 0.394428 6 6 0 1.158137 1.077590 -0.026251 7 1 0 -1.856665 -1.523606 0.708667 8 1 0 -2.034767 0.848219 0.181383 9 1 0 2.037454 -0.846241 -0.177013 10 1 0 0.696228 1.773917 0.648413 11 1 0 1.869512 1.523023 -0.699585 12 1 0 -0.692104 -1.774081 -0.645075 13 1 0 -0.610652 1.879378 -1.522962 14 1 0 0.029298 0.268477 -1.993707 15 1 0 -0.042057 -0.272901 1.987437 16 1 0 0.606414 -1.880201 1.516315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390429 0.000000 3 C 2.410221 1.388199 0.000000 4 C 2.015643 2.667527 3.130524 0.000000 5 C 2.684704 2.882646 2.671286 1.389711 0.000000 6 C 3.160647 2.688827 2.025412 2.411574 1.388756 7 H 1.075923 2.130493 3.376254 2.455556 3.487342 8 H 2.121298 1.075852 2.122000 3.188168 3.574134 9 H 3.207026 3.578137 3.195746 2.121990 1.075803 10 H 3.454451 2.779463 2.388664 2.703928 2.127678 11 H 4.053217 3.498253 2.474943 3.375795 2.126294 12 H 1.074047 2.131276 2.704718 2.378390 2.775572 13 H 3.381114 2.135279 1.076095 4.021546 3.468728 14 H 2.700553 2.123229 1.074767 3.438646 2.781880 15 H 2.392842 2.772611 3.437133 1.074547 2.126788 16 H 2.442686 3.465532 4.020470 1.076137 2.135693 6 7 8 9 10 6 C 0.000000 7 H 4.049117 0.000000 8 H 3.207858 2.436247 0.000000 9 H 2.120626 4.050606 4.425225 0.000000 10 H 1.073966 4.170677 2.921193 3.057032 0.000000 11 H 1.076031 5.014929 4.058923 2.432016 1.804617 12 H 3.455193 1.803207 3.059776 2.920694 4.023539 13 H 2.451861 4.255939 2.448710 4.031506 2.536519 14 H 2.408282 3.751165 3.054092 2.928424 3.113189 15 H 2.705408 2.548002 2.913697 3.055802 2.554900 16 H 3.381188 2.616527 4.025190 2.446284 3.756846 11 12 13 14 15 11 H 0.000000 12 H 4.175613 0.000000 13 H 2.637451 3.758335 0.000000 14 H 2.575854 2.551720 1.796145 0.000000 15 H 3.754933 3.099390 4.156742 4.018419 0.000000 16 H 4.252947 2.523691 4.985267 4.155735 1.796074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130866 -1.071175 -0.256334 2 6 0 -1.402564 0.183160 0.278564 3 6 0 -0.808312 1.317365 -0.257664 4 6 0 0.803034 -1.317016 0.255928 5 6 0 1.402290 -0.182175 -0.277290 6 6 0 1.135159 1.071578 0.256927 7 1 0 -1.571768 -1.939209 0.201629 8 1 0 -1.786651 0.233666 1.282249 9 1 0 1.791604 -0.235232 -1.278775 10 1 0 0.982226 1.164018 1.315922 11 1 0 1.587724 1.934586 -0.199412 12 1 0 -0.976419 -1.166464 -1.314939 13 1 0 -0.998325 2.277900 0.188708 14 1 0 -0.660189 1.365577 -1.321083 15 1 0 0.646591 -1.368740 1.317767 16 1 0 0.992761 -2.276534 -0.192848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5953845 4.0289233 2.4712725 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7510830288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987188 -0.004370 0.000395 -0.159501 Ang= -18.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619186874 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001833660 0.001305921 0.000975436 2 6 0.000699046 0.000386182 0.000272397 3 6 -0.000310002 0.000817523 -0.003355884 4 6 -0.001351895 -0.000980764 0.002344750 5 6 -0.000554232 -0.000538211 -0.000006981 6 6 0.000041446 -0.002052216 0.000433110 7 1 0.000083700 -0.000265155 -0.000115313 8 1 -0.000102945 -0.000010208 -0.000130033 9 1 0.000089489 0.000042417 0.000000328 10 1 0.000415569 0.000213767 0.000113950 11 1 -0.000995242 0.000554499 -0.000545098 12 1 -0.001082554 0.000070756 -0.000856711 13 1 -0.001128562 0.000016500 0.000717199 14 1 0.001178021 -0.000060918 0.000969061 15 1 -0.000166947 0.000409226 -0.000398819 16 1 0.001351448 0.000090683 -0.000417392 ------------------------------------------------------------------- Cartesian Forces: Max 0.003355884 RMS 0.000939750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001451789 RMS 0.000406864 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10119 0.00829 0.01434 0.01612 0.01988 Eigenvalues --- 0.02145 0.02357 0.02744 0.03180 0.03396 Eigenvalues --- 0.04293 0.04518 0.05507 0.06498 0.07002 Eigenvalues --- 0.08349 0.08823 0.09246 0.11154 0.11762 Eigenvalues --- 0.12558 0.13119 0.14939 0.15243 0.15409 Eigenvalues --- 0.17092 0.19580 0.29861 0.36033 0.36042 Eigenvalues --- 0.36048 0.36060 0.36061 0.36065 0.36086 Eigenvalues --- 0.36173 0.36374 0.36426 0.41483 0.42613 Eigenvalues --- 0.46242 0.500921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 D3 D39 D42 A10 1 0.25487 0.24394 0.22968 0.22672 -0.22516 D4 D14 D35 D36 A1 1 0.21761 -0.21279 0.19288 0.19031 0.18527 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02355 0.13142 0.00053 -0.10119 2 R2 -0.64875 0.03226 0.00001 0.00829 3 R3 0.00167 0.00343 0.00032 0.01434 4 R4 0.00130 0.00205 0.00027 0.01612 5 R5 -0.02602 -0.09727 0.00007 0.01988 6 R6 -0.00003 0.00141 -0.00016 0.02145 7 R7 0.64535 -0.08787 -0.00006 0.02357 8 R8 -0.00189 0.00023 0.00021 0.02744 9 R9 -0.00164 -0.00110 0.00016 0.03180 10 R10 -0.02582 0.10520 -0.00040 0.03396 11 R11 -0.00164 0.00362 -0.00132 0.04293 12 R12 -0.00188 0.00375 0.00032 0.04518 13 R13 0.02359 -0.12968 -0.00335 0.05507 14 R14 -0.00004 0.00159 -0.00005 0.06498 15 R15 0.00130 -0.00296 -0.00013 0.07002 16 R16 0.00167 -0.00151 -0.00037 0.08349 17 A1 0.06727 0.18527 0.00004 0.08823 18 A2 0.00041 -0.14624 0.00035 0.09246 19 A3 -0.01619 -0.00527 -0.00022 0.11154 20 A4 -0.03855 0.02480 -0.00048 0.11762 21 A5 0.03189 0.04526 0.00005 0.12558 22 A6 -0.01689 -0.00788 -0.00024 0.13119 23 A7 -0.01778 0.00962 -0.00005 0.14939 24 A8 0.00059 -0.00480 0.00004 0.15243 25 A9 0.01475 0.00353 -0.00004 0.15409 26 A10 -0.07935 -0.22516 -0.00009 0.17092 27 A11 0.00678 0.07545 0.00000 0.19580 28 A12 0.01234 0.02675 0.00028 0.29861 29 A13 0.03648 0.00905 -0.00004 0.36033 30 A14 -0.02384 -0.01395 0.00004 0.36042 31 A15 0.01515 0.02725 0.00007 0.36048 32 A16 -0.07915 0.25487 0.00004 0.36060 33 A17 -0.02351 0.01462 0.00005 0.36061 34 A18 0.03636 0.03310 0.00001 0.36065 35 A19 0.01234 -0.02989 0.00000 0.36086 36 A20 0.00642 -0.14068 -0.00004 0.36173 37 A21 0.01523 -0.01550 0.00003 0.36374 38 A22 -0.01789 -0.03649 -0.00001 0.36426 39 A23 0.01486 0.00374 -0.00007 0.41483 40 A24 0.00068 0.03146 0.00012 0.42613 41 A25 0.06715 -0.18340 -0.00003 0.46242 42 A26 0.03202 -0.07063 0.00002 0.50092 43 A27 -0.03793 -0.00306 0.000001000.00000 44 A28 -0.01633 0.06114 0.000001000.00000 45 A29 -0.00052 0.08742 0.000001000.00000 46 A30 -0.01667 0.02628 0.000001000.00000 47 D1 0.09223 0.13443 0.000001000.00000 48 D2 0.09659 0.10809 0.000001000.00000 49 D3 0.05683 0.24394 0.000001000.00000 50 D4 0.06118 0.21761 0.000001000.00000 51 D5 -0.01035 -0.06010 0.000001000.00000 52 D6 -0.00600 -0.08643 0.000001000.00000 53 D7 -0.00045 0.03097 0.000001000.00000 54 D8 0.05643 -0.13314 0.000001000.00000 55 D9 0.09555 -0.03584 0.000001000.00000 56 D10 -0.09598 0.07183 0.000001000.00000 57 D11 -0.03910 -0.09229 0.000001000.00000 58 D12 0.00002 0.00502 0.000001000.00000 59 D13 -0.05683 -0.04867 0.000001000.00000 60 D14 0.00005 -0.21279 0.000001000.00000 61 D15 0.03918 -0.11548 0.000001000.00000 62 D16 0.02741 0.07503 0.000001000.00000 63 D17 0.00066 0.13003 0.000001000.00000 64 D18 -0.06595 -0.11137 0.000001000.00000 65 D19 0.02016 0.09975 0.000001000.00000 66 D20 -0.00659 0.15474 0.000001000.00000 67 D21 -0.07320 -0.08665 0.000001000.00000 68 D22 0.00019 0.08687 0.000001000.00000 69 D23 0.04609 -0.00999 0.000001000.00000 70 D24 0.09537 0.04232 0.000001000.00000 71 D25 -0.09525 -0.04993 0.000001000.00000 72 D26 -0.04934 -0.14679 0.000001000.00000 73 D27 -0.00006 -0.09448 0.000001000.00000 74 D28 -0.04579 0.00087 0.000001000.00000 75 D29 0.00011 -0.09599 0.000001000.00000 76 D30 0.04939 -0.04368 0.000001000.00000 77 D31 -0.02708 0.06117 0.000001000.00000 78 D32 -0.02004 0.05860 0.000001000.00000 79 D33 0.06625 -0.14962 0.000001000.00000 80 D34 0.07329 -0.15219 0.000001000.00000 81 D35 -0.00049 0.19288 0.000001000.00000 82 D36 0.00656 0.19031 0.000001000.00000 83 D37 -0.09232 0.16900 0.000001000.00000 84 D38 0.01035 -0.10087 0.000001000.00000 85 D39 -0.05678 0.22968 0.000001000.00000 86 D40 -0.09653 0.16604 0.000001000.00000 87 D41 0.00614 -0.10383 0.000001000.00000 88 D42 -0.06099 0.22672 0.000001000.00000 RFO step: Lambda0=2.806245822D-06 Lambda=-2.72488920D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00820066 RMS(Int)= 0.00004822 Iteration 2 RMS(Cart)= 0.00004416 RMS(Int)= 0.00002198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62753 0.00004 0.00000 -0.00269 -0.00269 2.62484 R2 5.97276 -0.00145 0.00000 -0.03066 -0.03068 5.94208 R3 2.03320 -0.00002 0.00000 0.00006 0.00006 2.03326 R4 2.02966 0.00002 0.00000 0.00037 0.00037 2.03002 R5 2.62332 -0.00008 0.00000 0.00163 0.00163 2.62495 R6 2.03307 -0.00001 0.00000 -0.00014 -0.00014 2.03292 R7 5.91583 0.00143 0.00000 0.02968 0.02969 5.94552 R8 2.03352 -0.00001 0.00000 -0.00025 -0.00025 2.03327 R9 2.03102 -0.00012 0.00000 -0.00111 -0.00111 2.02991 R10 2.62617 -0.00001 0.00000 -0.00107 -0.00106 2.62511 R11 2.03060 0.00002 0.00000 -0.00042 -0.00042 2.03018 R12 2.03360 0.00000 0.00000 -0.00016 -0.00016 2.03344 R13 2.62437 -0.00017 0.00000 0.00107 0.00108 2.62545 R14 2.03297 0.00003 0.00000 0.00025 0.00025 2.03322 R15 2.02950 0.00003 0.00000 0.00067 0.00067 2.03017 R16 2.03340 -0.00009 0.00000 -0.00027 -0.00027 2.03314 A1 1.00751 0.00012 0.00000 0.00073 0.00073 1.00825 A2 2.07601 0.00016 0.00000 0.00158 0.00157 2.07758 A3 2.07980 -0.00043 0.00000 -0.00529 -0.00531 2.07448 A4 2.45220 0.00003 0.00000 0.00215 0.00215 2.45435 A5 1.68817 0.00028 0.00000 0.00599 0.00600 1.69417 A6 1.98983 -0.00013 0.00000 -0.00355 -0.00359 1.98623 A7 2.09996 0.00019 0.00000 0.00212 0.00213 2.10209 A8 2.06123 0.00006 0.00000 0.00208 0.00207 2.06330 A9 2.06557 -0.00020 0.00000 -0.00228 -0.00230 2.06328 A10 1.01151 -0.00036 0.00000 -0.00267 -0.00265 1.00887 A11 2.08688 -0.00026 0.00000 -0.00928 -0.00928 2.07760 A12 2.06900 0.00030 0.00000 0.00370 0.00367 2.07267 A13 2.45590 -0.00001 0.00000 0.00023 0.00017 2.45607 A14 1.70030 -0.00041 0.00000 -0.00650 -0.00648 1.69382 A15 1.97656 0.00044 0.00000 0.00959 0.00960 1.98616 A16 1.01434 -0.00021 0.00000 -0.00736 -0.00735 1.00699 A17 1.69883 -0.00018 0.00000 -0.00353 -0.00350 1.69533 A18 2.45380 0.00011 0.00000 -0.00026 -0.00036 2.45345 A19 2.07286 0.00021 0.00000 0.00326 0.00321 2.07608 A20 2.08527 -0.00048 0.00000 -0.00821 -0.00821 2.07706 A21 1.97669 0.00036 0.00000 0.00934 0.00935 1.98604 A22 2.10213 0.00014 0.00000 0.00122 0.00123 2.10335 A23 2.06344 -0.00009 0.00000 -0.00123 -0.00124 2.06220 A24 2.06262 -0.00003 0.00000 0.00002 0.00002 2.06264 A25 1.00439 0.00000 0.00000 0.00398 0.00401 1.00840 A26 1.68745 0.00026 0.00000 0.00753 0.00754 1.69499 A27 2.45974 -0.00034 0.00000 -0.00614 -0.00617 2.45357 A28 2.07648 -0.00018 0.00000 -0.00211 -0.00215 2.07433 A29 2.07148 0.00038 0.00000 0.00529 0.00535 2.07683 A30 1.99220 -0.00015 0.00000 -0.00550 -0.00551 1.98669 D1 0.76099 0.00017 0.00000 0.00059 0.00058 0.76158 D2 -2.02037 0.00005 0.00000 -0.00484 -0.00486 -2.02523 D3 3.09830 0.00017 0.00000 0.00273 0.00273 3.10103 D4 0.31693 0.00005 0.00000 -0.00270 -0.00272 0.31421 D5 -0.61475 -0.00063 0.00000 -0.01212 -0.01210 -0.62685 D6 2.88706 -0.00075 0.00000 -0.01755 -0.01754 2.86952 D7 -3.14142 -0.00006 0.00000 -0.00024 -0.00022 3.14155 D8 1.04336 0.00033 0.00000 0.00827 0.00826 1.05163 D9 -1.45112 0.00074 0.00000 0.01622 0.01620 -1.43492 D10 1.43675 -0.00045 0.00000 -0.00265 -0.00262 1.43413 D11 -0.66165 -0.00006 0.00000 0.00586 0.00586 -0.65579 D12 3.12705 0.00034 0.00000 0.01381 0.01380 3.14085 D13 -1.04023 -0.00079 0.00000 -0.01076 -0.01074 -1.05097 D14 -3.13864 -0.00040 0.00000 -0.00224 -0.00226 -3.14089 D15 0.65007 0.00000 0.00000 0.00570 0.00568 0.65575 D16 -0.76316 0.00006 0.00000 0.00146 0.00147 -0.76169 D17 -3.10194 0.00005 0.00000 -0.00132 -0.00134 -3.10329 D18 0.63979 -0.00094 0.00000 -0.01177 -0.01177 0.62802 D19 2.01733 0.00023 0.00000 0.00779 0.00779 2.02512 D20 -0.32145 0.00022 0.00000 0.00501 0.00498 -0.31647 D21 -2.86291 -0.00077 0.00000 -0.00544 -0.00544 -2.86835 D22 -3.13812 -0.00011 0.00000 -0.00349 -0.00350 3.14157 D23 -1.05369 0.00029 0.00000 0.00416 0.00418 -1.04952 D24 1.41785 0.00095 0.00000 0.01816 0.01816 1.43601 D25 -1.41240 -0.00095 0.00000 -0.02186 -0.02186 -1.43426 D26 0.67202 -0.00054 0.00000 -0.01420 -0.01418 0.65784 D27 -3.13962 0.00012 0.00000 -0.00020 -0.00020 -3.13983 D28 1.06564 -0.00081 0.00000 -0.01264 -0.01266 1.05299 D29 -3.13312 -0.00040 0.00000 -0.00499 -0.00498 -3.13810 D30 -0.66158 0.00026 0.00000 0.00902 0.00900 -0.65258 D31 0.76522 -0.00008 0.00000 -0.00289 -0.00292 0.76229 D32 -2.01995 -0.00013 0.00000 -0.00290 -0.00292 -2.02287 D33 -0.63481 0.00045 0.00000 0.00913 0.00913 -0.62568 D34 2.86321 0.00040 0.00000 0.00913 0.00913 2.87234 D35 3.10254 0.00016 0.00000 -0.00195 -0.00190 3.10064 D36 0.31738 0.00012 0.00000 -0.00195 -0.00190 0.31547 D37 -0.75749 -0.00020 0.00000 -0.00557 -0.00555 -0.76304 D38 0.61761 0.00030 0.00000 0.00910 0.00910 0.62671 D39 -3.10489 0.00034 0.00000 0.00306 0.00305 -3.10184 D40 2.02784 -0.00016 0.00000 -0.00582 -0.00580 2.02204 D41 -2.88025 0.00033 0.00000 0.00885 0.00885 -2.87140 D42 -0.31957 0.00037 0.00000 0.00281 0.00281 -0.31676 Item Value Threshold Converged? Maximum Force 0.001452 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.031855 0.001800 NO RMS Displacement 0.008206 0.001200 NO Predicted change in Energy=-1.356114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150821 -1.070517 0.027653 2 6 0 -1.363736 0.234627 -0.397325 3 6 0 -0.450532 0.859069 -1.237343 4 6 0 0.452205 -0.859142 1.238865 5 6 0 1.363505 -0.233741 0.397355 6 6 0 1.150353 1.071644 -0.027807 7 1 0 -1.853126 -1.519303 0.708122 8 1 0 -2.035091 0.852153 0.172974 9 1 0 2.032836 -0.851696 -0.175150 10 1 0 0.697899 1.770601 0.651097 11 1 0 1.852655 1.519567 -0.708743 12 1 0 -0.697377 -1.769237 -0.650710 13 1 0 -0.619496 1.882284 -1.524004 14 1 0 0.042685 0.273599 -1.990886 15 1 0 -0.043554 -0.276713 1.993298 16 1 0 0.621596 -1.883196 1.522603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389007 0.000000 3 C 2.411208 1.389064 0.000000 4 C 2.020249 2.677889 3.146234 0.000000 5 C 2.675576 2.879015 2.675295 1.389148 0.000000 6 C 3.144413 2.675403 2.017671 2.412427 1.389326 7 H 1.075955 2.130208 3.377685 2.456024 3.477925 8 H 2.121252 1.075777 2.121289 3.201764 3.574908 9 H 3.197606 3.572976 3.197200 2.120822 1.075935 10 H 3.446506 2.776462 2.390814 2.705806 2.127158 11 H 4.033817 3.477530 2.453639 3.378267 2.129978 12 H 1.074243 2.126902 2.704268 2.391716 2.775504 13 H 3.377719 2.130275 1.075961 4.037005 3.478718 14 H 2.702888 2.125788 1.074182 3.447042 2.775906 15 H 2.391636 2.778385 3.448575 1.074323 2.128073 16 H 2.456986 3.480351 4.035688 1.076052 2.130097 6 7 8 9 10 6 C 0.000000 7 H 4.034288 0.000000 8 H 3.199303 2.437888 0.000000 9 H 2.121256 4.040615 4.424062 0.000000 10 H 1.074321 4.163466 2.922564 3.056335 0.000000 11 H 1.075889 4.997504 4.041959 2.437227 1.801567 12 H 3.445682 1.801290 3.056079 2.919264 4.021437 13 H 2.455221 4.251473 2.438199 4.040906 2.545401 14 H 2.391126 3.754096 3.055187 2.919570 3.106509 15 H 2.707092 2.543670 2.924745 3.056823 2.557880 16 H 3.378526 2.630598 4.044950 2.436792 3.757071 11 12 13 14 15 11 H 0.000000 12 H 4.162002 0.000000 13 H 2.628259 3.755306 0.000000 14 H 2.544075 2.552831 1.801203 0.000000 15 H 3.758092 3.105783 4.167060 4.022934 0.000000 16 H 4.251259 2.544791 5.000097 4.163113 1.801324 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964064 -1.215136 -0.256655 2 6 0 -1.412746 -0.013969 0.277408 3 6 0 -0.987919 1.195954 -0.256546 4 6 0 0.989788 -1.196546 0.256687 5 6 0 1.412204 0.014351 -0.277193 6 6 0 0.963215 1.215735 0.256954 7 1 0 -1.277702 -2.138415 0.198169 8 1 0 -1.806233 -0.017907 1.278632 9 1 0 1.802940 0.018488 -1.279661 10 1 0 0.809079 1.285929 1.317840 11 1 0 1.276697 2.138565 -0.198731 12 1 0 -0.808817 -1.285126 -1.317314 13 1 0 -1.321460 2.112833 0.197080 14 1 0 -0.835671 1.267563 -1.317469 15 1 0 0.835805 -1.271811 1.317250 16 1 0 1.322500 -2.112447 -0.199730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925476 4.0365298 2.4730406 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8096580266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997476 -0.000787 0.000062 -0.071003 Ang= -8.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320951 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395775 -0.000223206 -0.000191906 2 6 -0.000272748 -0.000209471 0.000520144 3 6 0.000343972 0.000120009 -0.000382640 4 6 0.000226523 0.000099993 0.000098320 5 6 -0.000050887 -0.000394996 0.000133273 6 6 -0.000261427 0.000264645 -0.000148275 7 1 -0.000080919 0.000006097 -0.000021392 8 1 0.000012863 0.000028863 0.000088175 9 1 0.000014279 0.000052353 0.000051031 10 1 0.000065350 0.000006868 -0.000023711 11 1 0.000127063 0.000070977 0.000044681 12 1 0.000047996 -0.000009895 0.000035519 13 1 -0.000042301 0.000033162 0.000013694 14 1 0.000171620 0.000061307 -0.000088813 15 1 0.000092999 0.000063550 -0.000090869 16 1 0.000001392 0.000029744 -0.000037232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520144 RMS 0.000173171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000649134 RMS 0.000114976 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10866 0.00427 0.01169 0.01622 0.01998 Eigenvalues --- 0.02177 0.02366 0.02676 0.03358 0.03373 Eigenvalues --- 0.04294 0.04492 0.05463 0.06448 0.07095 Eigenvalues --- 0.08332 0.08861 0.09292 0.11154 0.11680 Eigenvalues --- 0.12560 0.13064 0.14973 0.15253 0.15443 Eigenvalues --- 0.17264 0.19633 0.29996 0.36033 0.36043 Eigenvalues --- 0.36050 0.36061 0.36064 0.36067 0.36090 Eigenvalues --- 0.36174 0.36378 0.36437 0.41527 0.42710 Eigenvalues --- 0.46860 0.503331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 D3 D42 D39 A10 1 0.25567 0.23212 0.22959 0.22869 -0.22242 D4 D14 D35 A25 A1 1 0.22186 -0.20139 0.18999 -0.18997 0.18951 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02359 0.13592 -0.00050 -0.10866 2 R2 -0.64647 0.04863 -0.00009 0.00427 3 R3 0.00168 0.00270 0.00001 0.01169 4 R4 0.00133 0.00270 0.00003 0.01622 5 R5 -0.02600 -0.11258 -0.00002 0.01998 6 R6 -0.00003 0.00074 0.00006 0.02177 7 R7 0.64757 -0.09395 0.00012 0.02366 8 R8 -0.00187 -0.00040 0.00000 0.02676 9 R9 -0.00163 -0.00219 -0.00001 0.03358 10 R10 -0.02606 0.11566 -0.00016 0.03373 11 R11 -0.00162 0.00575 0.00002 0.04294 12 R12 -0.00187 0.00492 -0.00006 0.04492 13 R13 0.02359 -0.13347 -0.00003 0.05463 14 R14 -0.00003 0.00204 -0.00006 0.06448 15 R15 0.00133 -0.00378 0.00022 0.07095 16 R16 0.00168 -0.00166 -0.00007 0.08332 17 A1 0.06776 0.18951 -0.00013 0.08861 18 A2 -0.00016 -0.14816 0.00016 0.09292 19 A3 -0.01655 -0.00284 0.00009 0.11154 20 A4 -0.03851 0.01448 0.00005 0.11680 21 A5 0.03222 0.04586 -0.00005 0.12560 22 A6 -0.01691 -0.00680 0.00012 0.13064 23 A7 -0.01754 0.00462 0.00001 0.14973 24 A8 0.00078 -0.00379 0.00003 0.15253 25 A9 0.01467 0.00231 -0.00012 0.15443 26 A10 -0.07845 -0.22242 -0.00022 0.17264 27 A11 0.00645 0.08100 0.00030 0.19633 28 A12 0.01204 0.01698 -0.00031 0.29996 29 A13 0.03525 0.01937 0.00005 0.36033 30 A14 -0.02336 -0.02014 -0.00003 0.36043 31 A15 0.01526 0.02428 -0.00008 0.36050 32 A16 -0.07851 0.25567 -0.00001 0.36061 33 A17 -0.02307 0.02737 -0.00008 0.36064 34 A18 0.03516 0.02733 -0.00009 0.36067 35 A19 0.01199 -0.02559 0.00003 0.36090 36 A20 0.00631 -0.13678 0.00003 0.36174 37 A21 0.01518 -0.02402 -0.00007 0.36378 38 A22 -0.01751 -0.02857 0.00004 0.36437 39 A23 0.01460 0.00174 0.00007 0.41527 40 A24 0.00080 0.02692 -0.00023 0.42710 41 A25 0.06783 -0.18997 0.00059 0.46860 42 A26 0.03223 -0.07408 -0.00018 0.50333 43 A27 -0.03847 0.00232 0.000001000.00000 44 A28 -0.01663 0.05907 0.000001000.00000 45 A29 -0.00017 0.08536 0.000001000.00000 46 A30 -0.01690 0.03060 0.000001000.00000 47 D1 0.09275 0.13363 0.000001000.00000 48 D2 0.09623 0.12337 0.000001000.00000 49 D3 0.05786 0.23212 0.000001000.00000 50 D4 0.06135 0.22186 0.000001000.00000 51 D5 -0.00929 -0.05918 0.000001000.00000 52 D6 -0.00581 -0.06944 0.000001000.00000 53 D7 0.00002 0.03398 0.000001000.00000 54 D8 0.05577 -0.12660 0.000001000.00000 55 D9 0.09524 -0.04372 0.000001000.00000 56 D10 -0.09524 0.06776 0.000001000.00000 57 D11 -0.03948 -0.09282 0.000001000.00000 58 D12 -0.00002 -0.00993 0.000001000.00000 59 D13 -0.05578 -0.04081 0.000001000.00000 60 D14 -0.00002 -0.20139 0.000001000.00000 61 D15 0.03945 -0.11850 0.000001000.00000 62 D16 0.02701 0.08186 0.000001000.00000 63 D17 -0.00011 0.12229 0.000001000.00000 64 D18 -0.06649 -0.10783 0.000001000.00000 65 D19 0.02077 0.09090 0.000001000.00000 66 D20 -0.00636 0.13134 0.000001000.00000 67 D21 -0.07273 -0.09879 0.000001000.00000 68 D22 0.00000 0.09947 0.000001000.00000 69 D23 0.04676 -0.00524 0.000001000.00000 70 D24 0.09589 0.04541 0.000001000.00000 71 D25 -0.09590 -0.03143 0.000001000.00000 72 D26 -0.04914 -0.13613 0.000001000.00000 73 D27 -0.00001 -0.08548 0.000001000.00000 74 D28 -0.04673 0.01777 0.000001000.00000 75 D29 0.00004 -0.08694 0.000001000.00000 76 D30 0.04916 -0.03629 0.000001000.00000 77 D31 -0.02709 0.06935 0.000001000.00000 78 D32 -0.02082 0.06342 0.000001000.00000 79 D33 0.06667 -0.16079 0.000001000.00000 80 D34 0.07294 -0.16671 0.000001000.00000 81 D35 0.00012 0.18999 0.000001000.00000 82 D36 0.00639 0.18406 0.000001000.00000 83 D37 -0.09270 0.17163 0.000001000.00000 84 D38 0.00932 -0.10133 0.000001000.00000 85 D39 -0.05783 0.22869 0.000001000.00000 86 D40 -0.09622 0.17254 0.000001000.00000 87 D41 0.00580 -0.10043 0.000001000.00000 88 D42 -0.06135 0.22959 0.000001000.00000 RFO step: Lambda0=2.309261112D-06 Lambda=-7.44431964D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00323032 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62484 -0.00008 0.00000 0.00083 0.00084 2.62568 R2 5.94208 0.00029 0.00000 0.00477 0.00477 5.94685 R3 2.03326 0.00004 0.00000 0.00013 0.00013 2.03339 R4 2.03002 0.00000 0.00000 -0.00006 -0.00006 2.02997 R5 2.62495 0.00065 0.00000 0.00175 0.00175 2.62670 R6 2.03292 0.00006 0.00000 0.00022 0.00022 2.03314 R7 5.94552 0.00006 0.00000 -0.00025 -0.00025 5.94527 R8 2.03327 0.00003 0.00000 0.00012 0.00012 2.03339 R9 2.02991 0.00011 0.00000 0.00036 0.00036 2.03027 R10 2.62511 -0.00035 0.00000 -0.00040 -0.00039 2.62471 R11 2.03018 -0.00007 0.00000 -0.00025 -0.00025 2.02992 R12 2.03344 -0.00004 0.00000 -0.00015 -0.00015 2.03329 R13 2.62545 0.00020 0.00000 -0.00005 -0.00005 2.62540 R14 2.03322 -0.00005 0.00000 -0.00019 -0.00019 2.03303 R15 2.03017 -0.00004 0.00000 -0.00004 -0.00004 2.03013 R16 2.03314 0.00008 0.00000 0.00017 0.00017 2.03331 A1 1.00825 -0.00022 0.00000 -0.00036 -0.00035 1.00789 A2 2.07758 0.00012 0.00000 -0.00094 -0.00094 2.07664 A3 2.07448 0.00000 0.00000 0.00026 0.00026 2.07474 A4 2.45435 0.00007 0.00000 0.00340 0.00340 2.45775 A5 1.69417 0.00003 0.00000 -0.00235 -0.00235 1.69183 A6 1.98623 -0.00005 0.00000 0.00025 0.00025 1.98649 A7 2.10209 0.00000 0.00000 0.00203 0.00203 2.10413 A8 2.06330 0.00001 0.00000 -0.00094 -0.00094 2.06236 A9 2.06328 0.00001 0.00000 0.00004 0.00004 2.06332 A10 1.00887 0.00016 0.00000 -0.00206 -0.00206 1.00680 A11 2.07760 -0.00014 0.00000 -0.00125 -0.00127 2.07633 A12 2.07267 0.00013 0.00000 0.00324 0.00324 2.07590 A13 2.45607 -0.00013 0.00000 -0.00362 -0.00362 2.45245 A14 1.69382 0.00007 0.00000 0.00339 0.00339 1.69721 A15 1.98616 0.00000 0.00000 -0.00009 -0.00009 1.98607 A16 1.00699 -0.00013 0.00000 0.00153 0.00154 1.00853 A17 1.69533 -0.00005 0.00000 -0.00347 -0.00347 1.69186 A18 2.45345 0.00007 0.00000 0.00237 0.00237 2.45582 A19 2.07608 -0.00008 0.00000 -0.00126 -0.00126 2.07482 A20 2.07706 0.00009 0.00000 0.00012 0.00012 2.07718 A21 1.98604 0.00003 0.00000 0.00084 0.00084 1.98688 A22 2.10335 -0.00009 0.00000 -0.00100 -0.00099 2.10236 A23 2.06220 0.00009 0.00000 0.00042 0.00042 2.06261 A24 2.06264 0.00001 0.00000 0.00081 0.00081 2.06345 A25 1.00840 0.00022 0.00000 -0.00128 -0.00128 1.00712 A26 1.69499 -0.00002 0.00000 0.00167 0.00167 1.69666 A27 2.45357 0.00001 0.00000 -0.00079 -0.00079 2.45278 A28 2.07433 0.00004 0.00000 0.00046 0.00046 2.07479 A29 2.07683 -0.00014 0.00000 0.00016 0.00016 2.07699 A30 1.98669 0.00000 0.00000 -0.00046 -0.00046 1.98623 D1 0.76158 -0.00002 0.00000 0.00021 0.00021 0.76179 D2 -2.02523 -0.00005 0.00000 -0.00335 -0.00334 -2.02858 D3 3.10103 -0.00001 0.00000 0.00454 0.00454 3.10556 D4 0.31421 -0.00005 0.00000 0.00098 0.00098 0.31519 D5 -0.62685 0.00009 0.00000 0.00385 0.00385 -0.62300 D6 2.86952 0.00005 0.00000 0.00029 0.00029 2.86981 D7 3.14155 -0.00003 0.00000 -0.00224 -0.00224 3.13931 D8 1.05163 -0.00005 0.00000 -0.00197 -0.00197 1.04965 D9 -1.43492 -0.00001 0.00000 -0.00306 -0.00306 -1.43798 D10 1.43413 0.00006 0.00000 0.00131 0.00131 1.43544 D11 -0.65579 0.00004 0.00000 0.00158 0.00158 -0.65421 D12 3.14085 0.00008 0.00000 0.00049 0.00049 3.14134 D13 -1.05097 0.00000 0.00000 -0.00031 -0.00031 -1.05128 D14 -3.14089 -0.00002 0.00000 -0.00004 -0.00004 -3.14093 D15 0.65575 0.00001 0.00000 -0.00112 -0.00113 0.65462 D16 -0.76169 -0.00016 0.00000 -0.00260 -0.00260 -0.76429 D17 -3.10329 -0.00008 0.00000 0.00163 0.00163 -3.10166 D18 0.62802 -0.00005 0.00000 -0.00178 -0.00178 0.62624 D19 2.02512 -0.00012 0.00000 0.00077 0.00077 2.02590 D20 -0.31647 -0.00004 0.00000 0.00499 0.00499 -0.31148 D21 -2.86835 -0.00001 0.00000 0.00159 0.00159 -2.86676 D22 3.14157 0.00001 0.00000 -0.00410 -0.00411 3.13747 D23 -1.04952 -0.00003 0.00000 -0.00368 -0.00368 -1.05320 D24 1.43601 0.00005 0.00000 -0.00493 -0.00494 1.43107 D25 -1.43426 0.00002 0.00000 -0.00685 -0.00685 -1.44110 D26 0.65784 -0.00002 0.00000 -0.00642 -0.00642 0.65142 D27 -3.13983 0.00006 0.00000 -0.00768 -0.00768 3.13568 D28 1.05299 -0.00006 0.00000 -0.00622 -0.00622 1.04676 D29 -3.13810 -0.00010 0.00000 -0.00580 -0.00580 3.13929 D30 -0.65258 -0.00002 0.00000 -0.00705 -0.00705 -0.65963 D31 0.76229 -0.00009 0.00000 -0.00043 -0.00043 0.76187 D32 -2.02287 -0.00009 0.00000 -0.00133 -0.00133 -2.02420 D33 -0.62568 0.00001 0.00000 0.00232 0.00232 -0.62336 D34 2.87234 0.00001 0.00000 0.00142 0.00142 2.87376 D35 3.10064 -0.00006 0.00000 0.00261 0.00261 3.10325 D36 0.31547 -0.00006 0.00000 0.00171 0.00171 0.31718 D37 -0.76304 -0.00003 0.00000 -0.00101 -0.00101 -0.76405 D38 0.62671 0.00005 0.00000 0.00006 0.00006 0.62677 D39 -3.10184 -0.00013 0.00000 0.00020 0.00020 -3.10164 D40 2.02204 -0.00002 0.00000 -0.00019 -0.00019 2.02185 D41 -2.87140 0.00007 0.00000 0.00088 0.00088 -2.87051 D42 -0.31676 -0.00011 0.00000 0.00102 0.00102 -0.31574 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.011076 0.001800 NO RMS Displacement 0.003232 0.001200 NO Predicted change in Energy=-2.564255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150518 -1.073132 0.027501 2 6 0 -1.363410 0.232941 -0.396080 3 6 0 -0.451966 0.860501 -1.237221 4 6 0 0.451154 -0.857105 1.239100 5 6 0 1.363851 -0.234848 0.397119 6 6 0 1.152625 1.070595 -0.028746 7 1 0 -1.855033 -1.522857 0.705171 8 1 0 -2.036546 0.848498 0.174463 9 1 0 2.032471 -0.854540 -0.174152 10 1 0 0.701523 1.771005 0.649522 11 1 0 1.855317 1.517148 -0.710327 12 1 0 -0.695040 -1.770667 -0.650671 13 1 0 -0.623007 1.884634 -1.519574 14 1 0 0.043465 0.279460 -1.993009 15 1 0 -0.044175 -0.271221 1.990945 16 1 0 0.619288 -1.880414 1.525959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389449 0.000000 3 C 2.413800 1.389992 0.000000 4 C 2.019899 2.674819 3.146103 0.000000 5 C 2.676077 2.878531 2.677321 1.388939 0.000000 6 C 3.146935 2.677131 2.019719 2.411540 1.389302 7 H 1.076025 2.130088 3.379626 2.459025 3.480672 8 H 2.121156 1.075891 2.122236 3.198623 3.575740 9 H 3.196852 3.572656 3.200611 2.120813 1.075835 10 H 3.450519 2.779006 2.391517 2.705041 2.127400 11 H 4.035961 3.479675 2.456086 3.377723 2.130132 12 H 1.074213 2.127435 2.706690 2.391567 2.774101 13 H 3.379362 2.130382 1.076024 4.035002 3.480448 14 H 2.708794 2.128766 1.074373 3.450293 2.778605 15 H 2.392105 2.773526 3.445017 1.074189 2.127003 16 H 2.455462 3.477297 4.036751 1.075973 2.129916 6 7 8 9 10 6 C 0.000000 7 H 4.038643 0.000000 8 H 3.203348 2.436785 0.000000 9 H 2.121654 4.041354 4.424790 0.000000 10 H 1.074298 4.169964 2.928093 3.056689 0.000000 11 H 1.075981 5.001195 4.046794 2.437985 1.801353 12 H 3.445785 1.801472 3.056225 2.916449 4.022976 13 H 2.457254 4.251867 2.437505 4.045343 2.544066 14 H 2.390494 3.759364 3.057480 2.924097 3.104951 15 H 2.704062 2.549316 2.919404 3.056200 2.554636 16 H 3.377871 2.631312 4.040663 2.437186 3.756030 11 12 13 14 15 11 H 0.000000 12 H 4.161443 0.000000 13 H 2.632872 3.757847 0.000000 14 H 2.541643 2.559353 1.801363 0.000000 15 H 3.755422 3.106461 4.160108 4.022788 0.000000 16 H 4.251137 2.545039 4.999416 4.168905 1.801638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983078 -1.201269 -0.258358 2 6 0 -1.412036 0.006924 0.277210 3 6 0 -0.970078 1.212493 -0.255100 4 6 0 0.969483 -1.210731 0.258758 5 6 0 1.412452 -0.008606 -0.277736 6 6 0 0.984065 1.200762 0.255247 7 1 0 -1.314621 -2.119326 0.194501 8 1 0 -1.807103 0.007065 1.277942 9 1 0 1.803304 -0.012960 -1.280052 10 1 0 0.831807 1.275301 1.316085 11 1 0 1.312443 2.117822 -0.201815 12 1 0 -0.826945 -1.272311 -1.318787 13 1 0 -1.289105 2.132456 0.202850 14 1 0 -0.815691 1.287015 -1.315708 15 1 0 0.813310 -1.279266 1.319322 16 1 0 1.287747 -2.133237 -0.194462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898583 4.0352763 2.4719231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7635959088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000041 0.000018 0.007915 Ang= 0.91 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619319261 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042125 0.000399610 -0.000320670 2 6 0.000055278 -0.000036455 -0.000533634 3 6 -0.000168086 -0.000315214 0.000420118 4 6 -0.000063768 -0.000317198 0.000234477 5 6 -0.000009808 0.000049845 -0.000104373 6 6 -0.000018655 0.000209536 -0.000063189 7 1 0.000125357 0.000028012 0.000111072 8 1 0.000148882 0.000066685 0.000016036 9 1 0.000054556 0.000055643 -0.000002630 10 1 0.000031406 -0.000048472 0.000011746 11 1 0.000033171 0.000019752 0.000014487 12 1 -0.000012103 -0.000017695 -0.000009468 13 1 -0.000012382 -0.000014874 -0.000003181 14 1 -0.000166203 -0.000058859 0.000100311 15 1 0.000022062 -0.000023343 0.000061392 16 1 0.000022416 0.000003027 0.000067509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533634 RMS 0.000157972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000749958 RMS 0.000120486 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11146 0.00099 0.01242 0.01679 0.01987 Eigenvalues --- 0.02151 0.02467 0.02752 0.03303 0.03465 Eigenvalues --- 0.04289 0.04561 0.05479 0.06511 0.07003 Eigenvalues --- 0.08354 0.08860 0.09275 0.11080 0.11622 Eigenvalues --- 0.12572 0.13067 0.15074 0.15259 0.15538 Eigenvalues --- 0.17168 0.19620 0.29942 0.36036 0.36044 Eigenvalues --- 0.36053 0.36062 0.36064 0.36069 0.36098 Eigenvalues --- 0.36175 0.36378 0.36440 0.41596 0.42746 Eigenvalues --- 0.47407 0.503531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 D42 D39 D4 A10 1 0.25296 0.22938 0.22884 0.22313 -0.21951 D3 D14 A1 A25 D35 1 0.21910 -0.20006 0.18826 -0.18754 0.18433 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02364 0.13897 -0.00017 -0.11146 2 R2 -0.64658 0.03983 0.00004 0.00099 3 R3 0.00168 0.00276 -0.00007 0.01242 4 R4 0.00133 0.00306 -0.00006 0.01679 5 R5 -0.02601 -0.10914 -0.00006 0.01987 6 R6 -0.00003 0.00137 0.00004 0.02151 7 R7 0.64746 -0.09851 -0.00007 0.02467 8 R8 -0.00187 -0.00030 -0.00010 0.02752 9 R9 -0.00162 -0.00153 0.00002 0.03303 10 R10 -0.02607 0.11354 0.00007 0.03465 11 R11 -0.00163 0.00605 -0.00005 0.04289 12 R12 -0.00187 0.00488 0.00006 0.04561 13 R13 0.02361 -0.13673 0.00003 0.05479 14 R14 -0.00003 0.00217 0.00011 0.06511 15 R15 0.00133 -0.00392 -0.00003 0.07003 16 R16 0.00168 -0.00203 0.00013 0.08354 17 A1 0.06767 0.18826 -0.00004 0.08860 18 A2 -0.00042 -0.14221 0.00009 0.09275 19 A3 -0.01645 -0.00504 0.00000 0.11080 20 A4 -0.03831 0.00363 0.00001 0.11622 21 A5 0.03209 0.05231 -0.00010 0.12572 22 A6 -0.01685 -0.00766 -0.00007 0.13067 23 A7 -0.01755 0.00183 0.00019 0.15074 24 A8 0.00074 -0.00510 -0.00001 0.15259 25 A9 0.01476 0.00190 0.00027 0.15538 26 A10 -0.07851 -0.21951 0.00000 0.17168 27 A11 0.00629 0.08482 0.00008 0.19620 28 A12 0.01207 0.01366 -0.00015 0.29942 29 A13 0.03511 0.02966 -0.00004 0.36036 30 A14 -0.02313 -0.03131 -0.00001 0.36044 31 A15 0.01519 0.02309 -0.00003 0.36053 32 A16 -0.07852 0.25296 -0.00003 0.36062 33 A17 -0.02318 0.03994 0.00002 0.36064 34 A18 0.03528 0.01977 -0.00005 0.36069 35 A19 0.01182 -0.02263 0.00008 0.36098 36 A20 0.00648 -0.14062 -0.00003 0.36175 37 A21 0.01521 -0.02569 0.00002 0.36378 38 A22 -0.01751 -0.02751 -0.00003 0.36440 39 A23 0.01463 0.00133 0.00021 0.41596 40 A24 0.00075 0.02619 -0.00003 0.42746 41 A25 0.06772 -0.18754 -0.00097 0.47407 42 A26 0.03230 -0.08145 0.00003 0.50353 43 A27 -0.03846 0.00729 0.000001000.00000 44 A28 -0.01663 0.05769 0.000001000.00000 45 A29 -0.00013 0.08315 0.000001000.00000 46 A30 -0.01689 0.03373 0.000001000.00000 47 D1 0.09270 0.13646 0.000001000.00000 48 D2 0.09615 0.14048 0.000001000.00000 49 D3 0.05785 0.21910 0.000001000.00000 50 D4 0.06130 0.22313 0.000001000.00000 51 D5 -0.00934 -0.06664 0.000001000.00000 52 D6 -0.00589 -0.06262 0.000001000.00000 53 D7 0.00018 0.04545 0.000001000.00000 54 D8 0.05593 -0.11769 0.000001000.00000 55 D9 0.09533 -0.03516 0.000001000.00000 56 D10 -0.09528 0.06492 0.000001000.00000 57 D11 -0.03953 -0.09822 0.000001000.00000 58 D12 -0.00012 -0.01568 0.000001000.00000 59 D13 -0.05579 -0.03692 0.000001000.00000 60 D14 -0.00004 -0.20006 0.000001000.00000 61 D15 0.03937 -0.11753 0.000001000.00000 62 D16 0.02705 0.08905 0.000001000.00000 63 D17 -0.00019 0.11788 0.000001000.00000 64 D18 -0.06665 -0.11247 0.000001000.00000 65 D19 0.02083 0.08365 0.000001000.00000 66 D20 -0.00641 0.11248 0.000001000.00000 67 D21 -0.07286 -0.11787 0.000001000.00000 68 D22 -0.00019 0.11478 0.000001000.00000 69 D23 0.04667 0.00520 0.000001000.00000 70 D24 0.09578 0.06544 0.000001000.00000 71 D25 -0.09599 -0.01011 0.000001000.00000 72 D26 -0.04912 -0.11969 0.000001000.00000 73 D27 -0.00001 -0.05945 0.000001000.00000 74 D28 -0.04681 0.03048 0.000001000.00000 75 D29 0.00005 -0.07910 0.000001000.00000 76 D30 0.04916 -0.01886 0.000001000.00000 77 D31 -0.02717 0.07217 0.000001000.00000 78 D32 -0.02081 0.06668 0.000001000.00000 79 D33 0.06659 -0.17101 0.000001000.00000 80 D34 0.07294 -0.17650 0.000001000.00000 81 D35 0.00006 0.18433 0.000001000.00000 82 D36 0.00641 0.17884 0.000001000.00000 83 D37 -0.09270 0.17882 0.000001000.00000 84 D38 0.00940 -0.10169 0.000001000.00000 85 D39 -0.05772 0.22884 0.000001000.00000 86 D40 -0.09630 0.17936 0.000001000.00000 87 D41 0.00581 -0.10115 0.000001000.00000 88 D42 -0.06131 0.22938 0.000001000.00000 RFO step: Lambda0=2.736638402D-07 Lambda=-7.38606534D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00657179 RMS(Int)= 0.00002359 Iteration 2 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000783 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62568 -0.00038 0.00000 0.00034 0.00034 2.62602 R2 5.94685 -0.00002 0.00000 0.00099 0.00098 5.94782 R3 2.03339 -0.00002 0.00000 0.00001 0.00001 2.03340 R4 2.02997 0.00001 0.00000 0.00001 0.00001 2.02998 R5 2.62670 -0.00075 0.00000 0.00004 0.00005 2.62675 R6 2.03314 -0.00005 0.00000 -0.00006 -0.00006 2.03308 R7 5.94527 0.00012 0.00000 0.00028 0.00028 5.94555 R8 2.03339 -0.00001 0.00000 -0.00013 -0.00013 2.03326 R9 2.03027 -0.00012 0.00000 0.00006 0.00006 2.03033 R10 2.62471 0.00035 0.00000 0.00002 0.00003 2.62475 R11 2.02992 0.00002 0.00000 0.00006 0.00006 2.02998 R12 2.03329 0.00002 0.00000 0.00011 0.00011 2.03340 R13 2.62540 0.00023 0.00000 -0.00044 -0.00043 2.62497 R14 2.03303 0.00000 0.00000 0.00010 0.00010 2.03314 R15 2.03013 -0.00004 0.00000 -0.00005 -0.00005 2.03008 R16 2.03331 0.00002 0.00000 -0.00005 -0.00005 2.03326 A1 1.00789 0.00004 0.00000 -0.00177 -0.00177 1.00612 A2 2.07664 -0.00003 0.00000 0.00017 0.00016 2.07680 A3 2.07474 0.00001 0.00000 0.00008 0.00009 2.07483 A4 2.45775 -0.00010 0.00000 -0.00504 -0.00504 2.45271 A5 1.69183 0.00003 0.00000 0.00567 0.00568 1.69750 A6 1.98649 0.00003 0.00000 -0.00027 -0.00027 1.98622 A7 2.10413 -0.00013 0.00000 -0.00140 -0.00138 2.10274 A8 2.06236 0.00015 0.00000 0.00029 0.00028 2.06264 A9 2.06332 -0.00005 0.00000 0.00030 0.00029 2.06360 A10 1.00680 0.00022 0.00000 0.00197 0.00197 1.00877 A11 2.07633 -0.00015 0.00000 0.00329 0.00326 2.07958 A12 2.07590 -0.00003 0.00000 -0.00236 -0.00236 2.07355 A13 2.45245 -0.00003 0.00000 0.00628 0.00627 2.45872 A14 1.69721 -0.00007 0.00000 -0.00812 -0.00812 1.68909 A15 1.98607 0.00010 0.00000 -0.00018 -0.00017 1.98591 A16 1.00853 -0.00007 0.00000 -0.00182 -0.00182 1.00671 A17 1.69186 0.00005 0.00000 0.00753 0.00753 1.69939 A18 2.45582 0.00002 0.00000 -0.00612 -0.00613 2.44969 A19 2.07482 -0.00006 0.00000 0.00218 0.00218 2.07700 A20 2.07718 0.00010 0.00000 -0.00229 -0.00231 2.07486 A21 1.98688 -0.00006 0.00000 -0.00018 -0.00017 1.98671 A22 2.10236 0.00010 0.00000 0.00157 0.00159 2.10395 A23 2.06261 0.00004 0.00000 -0.00073 -0.00073 2.06188 A24 2.06345 -0.00010 0.00000 -0.00107 -0.00107 2.06238 A25 1.00712 0.00010 0.00000 0.00178 0.00178 1.00890 A26 1.69666 0.00001 0.00000 -0.00499 -0.00499 1.69167 A27 2.45278 -0.00004 0.00000 0.00331 0.00331 2.45609 A28 2.07479 -0.00003 0.00000 0.00029 0.00029 2.07508 A29 2.07699 -0.00004 0.00000 0.00004 0.00004 2.07702 A30 1.98623 0.00003 0.00000 0.00046 0.00046 1.98668 D1 0.76179 -0.00002 0.00000 0.00331 0.00331 0.76511 D2 -2.02858 0.00009 0.00000 0.00583 0.00583 -2.02275 D3 3.10556 -0.00012 0.00000 -0.00304 -0.00304 3.10253 D4 0.31519 -0.00002 0.00000 -0.00052 -0.00052 0.31467 D5 -0.62300 -0.00007 0.00000 -0.00316 -0.00316 -0.62617 D6 2.86981 0.00003 0.00000 -0.00064 -0.00065 2.86916 D7 3.13931 -0.00002 0.00000 0.00535 0.00535 -3.13852 D8 1.04965 0.00004 0.00000 0.00211 0.00211 1.05177 D9 -1.43798 0.00004 0.00000 0.00589 0.00589 -1.43209 D10 1.43544 -0.00008 0.00000 0.00473 0.00472 1.44016 D11 -0.65421 -0.00002 0.00000 0.00148 0.00148 -0.65273 D12 3.14134 -0.00002 0.00000 0.00526 0.00526 -3.13658 D13 -1.05128 -0.00003 0.00000 0.00212 0.00211 -1.04916 D14 -3.14093 0.00003 0.00000 -0.00113 -0.00113 3.14113 D15 0.65462 0.00003 0.00000 0.00265 0.00265 0.65727 D16 -0.76429 0.00000 0.00000 0.00201 0.00201 -0.76228 D17 -3.10166 -0.00005 0.00000 -0.00467 -0.00469 -3.10635 D18 0.62624 0.00007 0.00000 -0.00597 -0.00597 0.62027 D19 2.02590 -0.00006 0.00000 -0.00051 -0.00051 2.02538 D20 -0.31148 -0.00011 0.00000 -0.00720 -0.00721 -0.31869 D21 -2.86676 0.00001 0.00000 -0.00850 -0.00849 -2.87525 D22 3.13747 0.00009 0.00000 0.01014 0.01014 -3.13558 D23 -1.05320 0.00000 0.00000 0.00822 0.00822 -1.04498 D24 1.43107 0.00001 0.00000 0.01312 0.01311 1.44418 D25 -1.44110 0.00011 0.00000 0.01480 0.01481 -1.42629 D26 0.65142 0.00001 0.00000 0.01288 0.01289 0.66431 D27 3.13568 0.00003 0.00000 0.01778 0.01778 -3.12972 D28 1.04676 0.00012 0.00000 0.00807 0.00807 1.05484 D29 3.13929 0.00003 0.00000 0.00615 0.00615 -3.13774 D30 -0.65963 0.00005 0.00000 0.01106 0.01105 -0.64859 D31 0.76187 0.00007 0.00000 0.00225 0.00225 0.76412 D32 -2.02420 0.00000 0.00000 0.00316 0.00316 -2.02104 D33 -0.62336 0.00000 0.00000 -0.00515 -0.00516 -0.62852 D34 2.87376 -0.00007 0.00000 -0.00424 -0.00425 2.86951 D35 3.10325 0.00006 0.00000 -0.00457 -0.00456 3.09869 D36 0.31718 -0.00002 0.00000 -0.00366 -0.00365 0.31353 D37 -0.76405 -0.00013 0.00000 0.00321 0.00321 -0.76083 D38 0.62677 -0.00004 0.00000 -0.00260 -0.00260 0.62417 D39 -3.10164 -0.00011 0.00000 -0.00101 -0.00101 -3.10265 D40 2.02185 -0.00003 0.00000 0.00237 0.00237 2.02423 D41 -2.87051 0.00006 0.00000 -0.00345 -0.00344 -2.87396 D42 -0.31574 -0.00001 0.00000 -0.00185 -0.00185 -0.31759 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.019725 0.001800 NO RMS Displacement 0.006573 0.001200 NO Predicted change in Energy=-3.533824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153703 -1.070574 0.029505 2 6 0 -1.363516 0.235366 -0.396610 3 6 0 -0.449847 0.857335 -1.239530 4 6 0 0.453339 -0.860215 1.236992 5 6 0 1.363957 -0.231921 0.397216 6 6 0 1.149707 1.073643 -0.026016 7 1 0 -1.857365 -1.516326 0.710682 8 1 0 -2.032856 0.854723 0.174229 9 1 0 2.034383 -0.848022 -0.175922 10 1 0 0.693901 1.770986 0.652227 11 1 0 1.852337 1.523851 -0.705211 12 1 0 -0.703094 -1.771455 -0.648483 13 1 0 -0.616524 1.879843 -1.530012 14 1 0 0.046266 0.269222 -1.989424 15 1 0 -0.042202 -0.281374 1.994176 16 1 0 0.625216 -1.885082 1.516180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389631 0.000000 3 C 2.413026 1.390018 0.000000 4 C 2.021104 2.677670 3.146249 0.000000 5 C 2.679022 2.878823 2.674939 1.388957 0.000000 6 C 3.147451 2.675133 2.019400 2.412452 1.389074 7 H 1.076029 2.130354 3.379157 2.459032 3.482079 8 H 2.121467 1.075862 2.122413 3.201819 3.573353 9 H 3.202440 3.573254 3.195450 2.120419 1.075890 10 H 3.446141 2.773293 2.391999 2.706111 2.127355 11 H 4.038209 3.478094 2.455564 3.378331 2.129929 12 H 1.074221 2.127657 2.706290 2.392219 2.781429 13 H 3.380180 2.132347 1.075957 4.038421 3.477939 14 H 2.703896 2.127366 1.074405 3.442543 2.771913 15 H 2.391277 2.780063 3.452490 1.074219 2.128382 16 H 2.457271 3.479960 4.033677 1.076029 2.128558 6 7 8 9 10 6 C 0.000000 7 H 4.036477 0.000000 8 H 3.196362 2.437305 0.000000 9 H 2.120830 4.047024 4.423164 0.000000 10 H 1.074271 4.161586 2.916028 3.056456 0.000000 11 H 1.075956 5.000933 4.039291 2.437021 1.801579 12 H 3.451799 1.801323 3.056458 2.927426 4.023969 13 H 2.455918 4.253747 2.441579 4.037588 2.547790 14 H 2.391578 3.755339 3.057279 2.913697 3.106935 15 H 2.708855 2.543085 2.926709 3.056570 2.560245 16 H 3.377501 2.635909 4.046320 2.434020 3.757387 11 12 13 14 15 11 H 0.000000 12 H 4.170431 0.000000 13 H 2.627224 3.757202 0.000000 14 H 2.546604 2.554217 1.801236 0.000000 15 H 3.759629 3.104959 4.173800 4.022444 0.000000 16 H 4.249851 2.542260 4.999587 4.155174 1.801612 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987280 -1.199770 -0.254326 2 6 0 -1.412156 0.011342 0.278368 3 6 0 -0.966667 1.213163 -0.259513 4 6 0 0.968783 -1.213589 0.254094 5 6 0 1.412569 -0.009229 -0.276728 6 6 0 0.984906 1.198803 0.259266 7 1 0 -1.318269 -2.115621 0.203387 8 1 0 -1.803518 0.016230 1.280510 9 1 0 1.803807 -0.009989 -1.278961 10 1 0 0.828961 1.269917 1.319777 11 1 0 1.315610 2.116883 -0.193996 12 1 0 -0.835784 -1.275324 -1.315123 13 1 0 -1.283295 2.137961 0.190129 14 1 0 -0.809061 1.278748 -1.320270 15 1 0 0.815162 -1.290285 1.314501 16 1 0 1.285453 -2.132840 -0.206923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894134 4.0345312 2.4715938 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7528119094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000090 0.000913 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619317376 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090791 0.000489994 -0.000387808 2 6 0.000223502 -0.000198733 -0.000302279 3 6 0.000013043 -0.000429215 0.000411411 4 6 0.000051799 -0.000297010 0.000257668 5 6 -0.000047986 -0.000281988 -0.000080929 6 6 -0.000171384 0.000297521 -0.000207249 7 1 0.000093518 0.000042531 0.000070535 8 1 0.000026781 0.000055499 -0.000077719 9 1 0.000055213 0.000047854 0.000028908 10 1 0.000082730 -0.000004289 0.000016509 11 1 0.000056815 0.000039404 0.000028435 12 1 0.000055258 0.000032786 -0.000021968 13 1 -0.000194491 0.000001742 0.000162688 14 1 -0.000146758 0.000077649 -0.000008631 15 1 0.000099848 0.000110588 -0.000046990 16 1 -0.000107098 0.000015665 0.000157418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489994 RMS 0.000179201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736502 RMS 0.000132685 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10783 0.00741 0.01179 0.01509 0.01976 Eigenvalues --- 0.02176 0.02440 0.02806 0.03284 0.03530 Eigenvalues --- 0.04302 0.04493 0.05473 0.06376 0.07008 Eigenvalues --- 0.08390 0.08808 0.09258 0.11004 0.11571 Eigenvalues --- 0.12563 0.13029 0.15037 0.15263 0.15568 Eigenvalues --- 0.17076 0.19488 0.29821 0.36036 0.36044 Eigenvalues --- 0.36051 0.36062 0.36063 0.36071 0.36097 Eigenvalues --- 0.36176 0.36379 0.36448 0.41657 0.42741 Eigenvalues --- 0.47659 0.505021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 D42 D39 D3 A10 1 0.25250 0.24077 0.22859 0.22141 -0.22047 D4 D35 A25 D14 A1 1 0.21889 0.20107 -0.19171 -0.19105 0.19088 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02364 0.13509 -0.00030 -0.10783 2 R2 -0.64656 0.03984 -0.00021 0.00741 3 R3 0.00168 0.00273 0.00007 0.01179 4 R4 0.00133 0.00339 0.00010 0.01509 5 R5 -0.02606 -0.11796 -0.00006 0.01976 6 R6 -0.00003 0.00094 0.00003 0.02176 7 R7 0.64747 -0.09743 -0.00001 0.02440 8 R8 -0.00187 0.00019 -0.00004 0.02806 9 R9 -0.00162 -0.00370 0.00004 0.03284 10 R10 -0.02604 0.11780 -0.00002 0.03530 11 R11 -0.00163 0.00656 0.00010 0.04302 12 R12 -0.00187 0.00477 0.00006 0.04493 13 R13 0.02360 -0.13659 0.00003 0.05473 14 R14 -0.00003 0.00194 0.00005 0.06376 15 R15 0.00133 -0.00502 -0.00001 0.07008 16 R16 0.00168 -0.00206 0.00007 0.08390 17 A1 0.06760 0.19088 -0.00013 0.08808 18 A2 -0.00014 -0.14064 0.00011 0.09258 19 A3 -0.01661 -0.00696 0.00008 0.11004 20 A4 -0.03841 0.00817 0.00001 0.11571 21 A5 0.03235 0.04465 -0.00016 0.12563 22 A6 -0.01688 -0.00643 -0.00007 0.13029 23 A7 -0.01750 0.00215 0.00017 0.15037 24 A8 0.00071 -0.00266 -0.00001 0.15263 25 A9 0.01469 0.00123 0.00024 0.15568 26 A10 -0.07845 -0.22047 -0.00004 0.17076 27 A11 0.00659 0.08321 0.00011 0.19488 28 A12 0.01168 0.01675 -0.00021 0.29821 29 A13 0.03541 0.01604 -0.00007 0.36036 30 A14 -0.02321 -0.02185 -0.00002 0.36044 31 A15 0.01522 0.02470 -0.00002 0.36051 32 A16 -0.07860 0.25250 -0.00004 0.36062 33 A17 -0.02309 0.03024 0.00000 0.36063 34 A18 0.03504 0.03357 -0.00004 0.36071 35 A19 0.01219 -0.02972 0.00006 0.36097 36 A20 0.00615 -0.13669 -0.00002 0.36176 37 A21 0.01519 -0.02614 -0.00001 0.36379 38 A22 -0.01758 -0.02786 0.00000 0.36448 39 A23 0.01464 0.00587 0.00043 0.41657 40 A24 0.00083 0.02542 -0.00014 0.42741 41 A25 0.06782 -0.19171 -0.00097 0.47659 42 A26 0.03204 -0.07236 0.00011 0.50502 43 A27 -0.03843 -0.00008 0.000001000.00000 44 A28 -0.01648 0.05144 0.000001000.00000 45 A29 -0.00027 0.08499 0.000001000.00000 46 A30 -0.01687 0.03543 0.000001000.00000 47 D1 0.09275 0.13262 0.000001000.00000 48 D2 0.09632 0.13010 0.000001000.00000 49 D3 0.05769 0.22141 0.000001000.00000 50 D4 0.06126 0.21889 0.000001000.00000 51 D5 -0.00937 -0.06236 0.000001000.00000 52 D6 -0.00580 -0.06488 0.000001000.00000 53 D7 -0.00014 0.03959 0.000001000.00000 54 D8 0.05577 -0.11235 0.000001000.00000 55 D9 0.09529 -0.04046 0.000001000.00000 56 D10 -0.09525 0.05700 0.000001000.00000 57 D11 -0.03935 -0.09493 0.000001000.00000 58 D12 0.00018 -0.02304 0.000001000.00000 59 D13 -0.05589 -0.03912 0.000001000.00000 60 D14 0.00002 -0.19105 0.000001000.00000 61 D15 0.03954 -0.11916 0.000001000.00000 62 D16 0.02710 0.08602 0.000001000.00000 63 D17 -0.00001 0.13112 0.000001000.00000 64 D18 -0.06658 -0.10611 0.000001000.00000 65 D19 0.02076 0.08776 0.000001000.00000 66 D20 -0.00635 0.13286 0.000001000.00000 67 D21 -0.07292 -0.10437 0.000001000.00000 68 D22 0.00035 0.09982 0.000001000.00000 69 D23 0.04687 -0.00952 0.000001000.00000 70 D24 0.09606 0.05365 0.000001000.00000 71 D25 -0.09570 -0.02452 0.000001000.00000 72 D26 -0.04918 -0.13386 0.000001000.00000 73 D27 0.00002 -0.07069 0.000001000.00000 74 D28 -0.04664 0.01566 0.000001000.00000 75 D29 -0.00012 -0.09368 0.000001000.00000 76 D30 0.04907 -0.03051 0.000001000.00000 77 D31 -0.02708 0.07361 0.000001000.00000 78 D32 -0.02081 0.05753 0.000001000.00000 79 D33 0.06667 -0.16069 0.000001000.00000 80 D34 0.07295 -0.17677 0.000001000.00000 81 D35 0.00020 0.20107 0.000001000.00000 82 D36 0.00648 0.18500 0.000001000.00000 83 D37 -0.09266 0.16875 0.000001000.00000 84 D38 0.00939 -0.09853 0.000001000.00000 85 D39 -0.05785 0.22859 0.000001000.00000 86 D40 -0.09619 0.18093 0.000001000.00000 87 D41 0.00586 -0.08635 0.000001000.00000 88 D42 -0.06138 0.24077 0.000001000.00000 RFO step: Lambda0=8.329479801D-07 Lambda=-1.14075488D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00410133 RMS(Int)= 0.00001043 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62602 -0.00055 0.00000 -0.00083 -0.00083 2.62520 R2 5.94782 -0.00006 0.00000 -0.00136 -0.00136 5.94646 R3 2.03340 -0.00003 0.00000 -0.00007 -0.00007 2.03333 R4 2.02998 0.00002 0.00000 0.00007 0.00007 2.03005 R5 2.62675 -0.00074 0.00000 -0.00174 -0.00174 2.62502 R6 2.03308 -0.00003 0.00000 -0.00005 -0.00005 2.03303 R7 5.94555 0.00008 0.00000 0.00057 0.00057 5.94612 R8 2.03326 -0.00001 0.00000 0.00006 0.00006 2.03333 R9 2.03033 -0.00010 0.00000 -0.00036 -0.00036 2.02998 R10 2.62475 0.00025 0.00000 0.00086 0.00086 2.62561 R11 2.02998 -0.00002 0.00000 0.00002 0.00002 2.03000 R12 2.03340 0.00001 0.00000 -0.00002 -0.00002 2.03338 R13 2.62497 0.00044 0.00000 0.00058 0.00059 2.62556 R14 2.03314 -0.00001 0.00000 -0.00007 -0.00007 2.03307 R15 2.03008 -0.00003 0.00000 -0.00009 -0.00009 2.02999 R16 2.03326 0.00004 0.00000 0.00009 0.00009 2.03335 A1 1.00612 0.00002 0.00000 0.00190 0.00190 1.00802 A2 2.07680 -0.00003 0.00000 -0.00003 -0.00003 2.07677 A3 2.07483 0.00000 0.00000 -0.00025 -0.00025 2.07458 A4 2.45271 -0.00004 0.00000 0.00218 0.00218 2.45489 A5 1.69750 -0.00004 0.00000 -0.00332 -0.00332 1.69419 A6 1.98622 0.00006 0.00000 0.00030 0.00030 1.98652 A7 2.10274 -0.00013 0.00000 0.00008 0.00009 2.10283 A8 2.06264 0.00015 0.00000 0.00060 0.00060 2.06324 A9 2.06360 -0.00003 0.00000 -0.00070 -0.00071 2.06289 A10 1.00877 0.00023 0.00000 -0.00096 -0.00096 1.00781 A11 2.07958 -0.00019 0.00000 -0.00282 -0.00283 2.07675 A12 2.07355 0.00002 0.00000 0.00115 0.00115 2.07469 A13 2.45872 -0.00012 0.00000 -0.00423 -0.00424 2.45448 A14 1.68909 0.00003 0.00000 0.00513 0.00513 1.69422 A15 1.98591 0.00008 0.00000 0.00085 0.00086 1.98676 A16 1.00671 -0.00007 0.00000 0.00119 0.00119 1.00790 A17 1.69939 -0.00006 0.00000 -0.00442 -0.00441 1.69498 A18 2.44969 0.00010 0.00000 0.00447 0.00447 2.45415 A19 2.07700 -0.00011 0.00000 -0.00228 -0.00228 2.07472 A20 2.07486 0.00011 0.00000 0.00215 0.00214 2.07700 A21 1.98671 -0.00001 0.00000 -0.00047 -0.00046 1.98625 A22 2.10395 0.00007 0.00000 -0.00043 -0.00042 2.10353 A23 2.06188 0.00003 0.00000 0.00087 0.00086 2.06274 A24 2.06238 -0.00007 0.00000 0.00024 0.00024 2.06261 A25 1.00890 0.00012 0.00000 -0.00131 -0.00131 1.00758 A26 1.69167 0.00004 0.00000 0.00299 0.00299 1.69466 A27 2.45609 -0.00005 0.00000 -0.00213 -0.00213 2.45396 A28 2.07508 -0.00003 0.00000 -0.00031 -0.00031 2.07477 A29 2.07702 -0.00004 0.00000 0.00006 0.00006 2.07709 A30 1.98668 0.00000 0.00000 -0.00009 -0.00008 1.98660 D1 0.76511 -0.00004 0.00000 -0.00199 -0.00199 0.76312 D2 -2.02275 0.00000 0.00000 -0.00177 -0.00177 -2.02452 D3 3.10253 -0.00008 0.00000 0.00092 0.00093 3.10345 D4 0.31467 -0.00003 0.00000 0.00114 0.00114 0.31581 D5 -0.62617 0.00000 0.00000 0.00106 0.00106 -0.62510 D6 2.86916 0.00005 0.00000 0.00128 0.00128 2.87044 D7 -3.13852 -0.00009 0.00000 -0.00325 -0.00325 3.14141 D8 1.05177 0.00000 0.00000 -0.00120 -0.00120 1.05057 D9 -1.43209 0.00000 0.00000 -0.00366 -0.00366 -1.43574 D10 1.44016 -0.00009 0.00000 -0.00434 -0.00434 1.43582 D11 -0.65273 0.00000 0.00000 -0.00229 -0.00229 -0.65502 D12 -3.13658 0.00001 0.00000 -0.00474 -0.00474 -3.14133 D13 -1.04916 -0.00007 0.00000 -0.00178 -0.00178 -1.05095 D14 3.14113 0.00002 0.00000 0.00027 0.00027 3.14139 D15 0.65727 0.00003 0.00000 -0.00219 -0.00219 0.65509 D16 -0.76228 -0.00005 0.00000 -0.00058 -0.00059 -0.76287 D17 -3.10635 -0.00001 0.00000 0.00368 0.00367 -3.10268 D18 0.62027 0.00013 0.00000 0.00490 0.00490 0.62517 D19 2.02538 -0.00006 0.00000 -0.00054 -0.00054 2.02484 D20 -0.31869 -0.00002 0.00000 0.00372 0.00372 -0.31497 D21 -2.87525 0.00012 0.00000 0.00495 0.00495 -2.87030 D22 -3.13558 0.00000 0.00000 -0.00544 -0.00544 -3.14102 D23 -1.04498 -0.00009 0.00000 -0.00555 -0.00555 -1.05052 D24 1.44418 -0.00006 0.00000 -0.00817 -0.00818 1.43600 D25 -1.42629 0.00000 0.00000 -0.00923 -0.00923 -1.43552 D26 0.66431 -0.00008 0.00000 -0.00934 -0.00933 0.65498 D27 -3.12972 -0.00006 0.00000 -0.01197 -0.01197 3.14150 D28 1.05484 0.00004 0.00000 -0.00366 -0.00366 1.05118 D29 -3.13774 -0.00004 0.00000 -0.00377 -0.00377 -3.14151 D30 -0.64859 -0.00002 0.00000 -0.00639 -0.00640 -0.65499 D31 0.76412 0.00002 0.00000 -0.00096 -0.00096 0.76316 D32 -2.02104 -0.00007 0.00000 -0.00314 -0.00314 -2.02418 D33 -0.62852 0.00006 0.00000 0.00256 0.00256 -0.62596 D34 2.86951 -0.00003 0.00000 0.00038 0.00038 2.86989 D35 3.09869 0.00009 0.00000 0.00381 0.00382 3.10251 D36 0.31353 0.00000 0.00000 0.00164 0.00164 0.31517 D37 -0.76083 -0.00017 0.00000 -0.00202 -0.00202 -0.76286 D38 0.62417 -0.00001 0.00000 0.00140 0.00140 0.62556 D39 -3.10265 -0.00014 0.00000 0.00075 0.00075 -3.10190 D40 2.02423 -0.00006 0.00000 0.00028 0.00028 2.02451 D41 -2.87396 0.00011 0.00000 0.00370 0.00370 -2.87026 D42 -0.31759 -0.00003 0.00000 0.00305 0.00306 -0.31453 Item Value Threshold Converged? Maximum Force 0.000737 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.012920 0.001800 NO RMS Displacement 0.004101 0.001200 NO Predicted change in Energy=-5.295684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151343 -1.071469 0.027666 2 6 0 -1.363839 0.234058 -0.396958 3 6 0 -0.451933 0.858664 -1.238319 4 6 0 0.451540 -0.859093 1.238336 5 6 0 1.363728 -0.233843 0.397240 6 6 0 1.151846 1.071935 -0.027538 7 1 0 -1.854711 -1.519779 0.707412 8 1 0 -2.034477 0.851837 0.174019 9 1 0 2.034359 -0.851426 -0.173993 10 1 0 0.698827 1.771027 0.650697 11 1 0 1.854741 1.519808 -0.708074 12 1 0 -0.698009 -1.770179 -0.650800 13 1 0 -0.621616 1.882260 -1.523297 14 1 0 0.042891 0.274594 -1.991947 15 1 0 -0.043080 -0.275569 1.992539 16 1 0 0.621077 -1.882827 1.523017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389194 0.000000 3 C 2.411909 1.389098 0.000000 4 C 2.019915 2.676708 3.146549 0.000000 5 C 2.676524 2.879116 2.676799 1.389412 0.000000 6 C 3.146730 2.677159 2.020787 2.412827 1.389384 7 H 1.075994 2.129913 3.377965 2.457067 3.479682 8 H 2.121427 1.075835 2.121130 3.200052 3.574399 9 H 3.199654 3.574317 3.199820 2.121332 1.075854 10 H 3.448345 2.777490 2.392705 2.706289 2.127402 11 H 4.036406 3.479828 2.457441 3.378854 2.130283 12 H 1.074255 2.127142 2.704912 2.391730 2.776594 13 H 3.377960 2.129813 1.075990 4.036495 3.479648 14 H 2.704980 2.127092 1.074217 3.447748 2.776929 15 H 2.392160 2.777377 3.448491 1.074231 2.127400 16 H 2.456797 3.479569 4.036348 1.076020 2.130270 6 7 8 9 10 6 C 0.000000 7 H 4.036894 0.000000 8 H 3.200269 2.437496 0.000000 9 H 2.121226 4.043320 4.424663 0.000000 10 H 1.074224 4.165715 2.922856 3.056308 0.000000 11 H 1.076002 5.000272 4.043549 2.437264 1.801528 12 H 3.447902 1.801499 3.056378 2.921863 4.023082 13 H 2.457456 4.250936 2.436971 4.043250 2.546015 14 H 2.392580 3.755956 3.056153 2.922127 3.106949 15 H 2.706350 2.545902 2.922965 3.056342 2.557250 16 H 3.378840 2.631833 4.043533 2.437416 3.757345 11 12 13 14 15 11 H 0.000000 12 H 4.164592 0.000000 13 H 2.632167 3.755982 0.000000 14 H 2.545916 2.555133 1.801608 0.000000 15 H 3.757448 3.106450 4.165578 4.023208 0.000000 16 H 4.251779 2.545223 5.000020 4.164582 1.801342 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977504 -1.205430 -0.256673 2 6 0 -1.412556 0.000813 0.277714 3 6 0 -0.976460 1.206479 -0.256873 4 6 0 0.976096 -1.206940 0.256652 5 6 0 1.412529 -0.000816 -0.277444 6 6 0 0.977954 1.205887 0.256786 7 1 0 -1.302363 -2.124767 0.198353 8 1 0 -1.805003 0.001272 1.279415 9 1 0 1.804852 -0.000986 -1.279214 10 1 0 0.823929 1.278125 1.317454 11 1 0 1.302070 2.125152 -0.198933 12 1 0 -0.823310 -1.277150 -1.317382 13 1 0 -1.299931 2.126168 0.198421 14 1 0 -0.822237 1.277983 -1.317555 15 1 0 0.822328 -1.279124 1.317367 16 1 0 1.299316 -2.126626 -0.198897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908027 4.0336148 2.4715735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7586543533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000002 -0.000005 -0.003438 Ang= -0.39 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322273 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014457 -0.000167401 0.000104719 2 6 0.000012343 0.000109329 -0.000047447 3 6 -0.000088098 0.000100776 -0.000079746 4 6 -0.000046380 0.000042897 -0.000029640 5 6 0.000038336 0.000136616 -0.000064519 6 6 0.000045030 -0.000216047 0.000129980 7 1 0.000024052 -0.000030711 0.000019122 8 1 0.000009650 -0.000016412 0.000034085 9 1 -0.000027755 -0.000014706 -0.000020990 10 1 -0.000043184 0.000006106 -0.000020278 11 1 0.000000452 -0.000010194 0.000015449 12 1 -0.000021920 -0.000004609 0.000002602 13 1 0.000042818 0.000007016 -0.000028352 14 1 0.000043118 0.000016818 0.000003227 15 1 -0.000023187 0.000023428 -0.000005919 16 1 0.000020266 0.000017093 -0.000012294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216047 RMS 0.000062486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245956 RMS 0.000046935 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11536 0.00680 0.01093 0.01638 0.01834 Eigenvalues --- 0.02235 0.02460 0.02738 0.03298 0.03506 Eigenvalues --- 0.04281 0.04565 0.05463 0.06428 0.07117 Eigenvalues --- 0.08389 0.08681 0.09233 0.10927 0.11525 Eigenvalues --- 0.12560 0.13029 0.15204 0.15276 0.15915 Eigenvalues --- 0.16984 0.19668 0.29954 0.36039 0.36046 Eigenvalues --- 0.36055 0.36063 0.36066 0.36077 0.36103 Eigenvalues --- 0.36178 0.36381 0.36455 0.41910 0.43053 Eigenvalues --- 0.49126 0.506091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 A16 D39 A10 D4 1 0.25364 0.25149 0.22149 -0.21948 0.21517 D35 D3 D40 A1 A25 1 0.21354 0.20474 0.19553 0.19235 -0.19042 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02360 0.13890 0.00016 -0.11536 2 R2 -0.64653 0.03631 -0.00001 0.00680 3 R3 0.00168 0.00232 0.00000 0.01093 4 R4 0.00133 0.00344 -0.00003 0.01638 5 R5 -0.02606 -0.12990 0.00000 0.01834 6 R6 -0.00003 0.00019 -0.00002 0.02235 7 R7 0.64749 -0.08883 -0.00001 0.02460 8 R8 -0.00187 0.00074 0.00000 0.02738 9 R9 -0.00163 -0.00703 0.00002 0.03298 10 R10 -0.02604 0.12263 0.00003 0.03506 11 R11 -0.00163 0.00826 0.00001 0.04281 12 R12 -0.00187 0.00356 0.00000 0.04565 13 R13 0.02362 -0.14402 0.00001 0.05463 14 R14 -0.00003 0.00175 -0.00002 0.06428 15 R15 0.00133 -0.00580 -0.00004 0.07117 16 R16 0.00168 -0.00226 -0.00003 0.08389 17 A1 0.06773 0.19235 0.00000 0.08681 18 A2 -0.00025 -0.13535 -0.00002 0.09233 19 A3 -0.01655 -0.00858 -0.00001 0.10927 20 A4 -0.03843 -0.00348 0.00001 0.11525 21 A5 0.03223 0.04320 0.00002 0.12560 22 A6 -0.01689 -0.00242 0.00001 0.13029 23 A7 -0.01752 0.00530 0.00005 0.15204 24 A8 0.00074 -0.00295 0.00003 0.15276 25 A9 0.01468 -0.00531 -0.00012 0.15915 26 A10 -0.07852 -0.21948 -0.00002 0.16984 27 A11 0.00641 0.08088 -0.00010 0.19668 28 A12 0.01195 0.01922 0.00009 0.29954 29 A13 0.03521 0.00497 0.00001 0.36039 30 A14 -0.02321 -0.01379 0.00001 0.36046 31 A15 0.01521 0.02565 -0.00001 0.36055 32 A16 -0.07854 0.25149 0.00001 0.36063 33 A17 -0.02320 0.02232 -0.00002 0.36066 34 A18 0.03521 0.04378 0.00001 0.36077 35 A19 0.01201 -0.03715 -0.00002 0.36103 36 A20 0.00638 -0.13227 0.00000 0.36178 37 A21 0.01521 -0.02602 0.00001 0.36381 38 A22 -0.01755 -0.02841 -0.00001 0.36455 39 A23 0.01469 0.01220 -0.00016 0.41910 40 A24 0.00077 0.02557 0.00018 0.43053 41 A25 0.06776 -0.19042 0.00025 0.49126 42 A26 0.03220 -0.07260 -0.00005 0.50609 43 A27 -0.03845 0.00160 0.000001000.00000 44 A28 -0.01656 0.04715 0.000001000.00000 45 A29 -0.00018 0.08583 0.000001000.00000 46 A30 -0.01688 0.03578 0.000001000.00000 47 D1 0.09272 0.13183 0.000001000.00000 48 D2 0.09625 0.14225 0.000001000.00000 49 D3 0.05781 0.20474 0.000001000.00000 50 D4 0.06134 0.21517 0.000001000.00000 51 D5 -0.00934 -0.06363 0.000001000.00000 52 D6 -0.00581 -0.05320 0.000001000.00000 53 D7 -0.00002 0.04169 0.000001000.00000 54 D8 0.05582 -0.10419 0.000001000.00000 55 D9 0.09526 -0.03552 0.000001000.00000 56 D10 -0.09529 0.04255 0.000001000.00000 57 D11 -0.03946 -0.10334 0.000001000.00000 58 D12 -0.00001 -0.03466 0.000001000.00000 59 D13 -0.05584 -0.03894 0.000001000.00000 60 D14 -0.00001 -0.18483 0.000001000.00000 61 D15 0.03944 -0.11615 0.000001000.00000 62 D16 0.02713 0.08538 0.000001000.00000 63 D17 -0.00011 0.14229 0.000001000.00000 64 D18 -0.06658 -0.09637 0.000001000.00000 65 D19 0.02084 0.07542 0.000001000.00000 66 D20 -0.00640 0.13234 0.000001000.00000 67 D21 -0.07287 -0.10633 0.000001000.00000 68 D22 0.00003 0.09306 0.000001000.00000 69 D23 0.04674 -0.02086 0.000001000.00000 70 D24 0.09591 0.04372 0.000001000.00000 71 D25 -0.09588 -0.02736 0.000001000.00000 72 D26 -0.04917 -0.14129 0.000001000.00000 73 D27 -0.00001 -0.07671 0.000001000.00000 74 D28 -0.04673 0.01293 0.000001000.00000 75 D29 -0.00002 -0.10100 0.000001000.00000 76 D30 0.04914 -0.03642 0.000001000.00000 77 D31 -0.02706 0.07560 0.000001000.00000 78 D32 -0.02078 0.04079 0.000001000.00000 79 D33 0.06660 -0.15255 0.000001000.00000 80 D34 0.07287 -0.18736 0.000001000.00000 81 D35 0.00012 0.21354 0.000001000.00000 82 D36 0.00640 0.17873 0.000001000.00000 83 D37 -0.09272 0.16337 0.000001000.00000 84 D38 0.00937 -0.09959 0.000001000.00000 85 D39 -0.05779 0.22149 0.000001000.00000 86 D40 -0.09624 0.19553 0.000001000.00000 87 D41 0.00585 -0.06744 0.000001000.00000 88 D42 -0.06131 0.25364 0.000001000.00000 RFO step: Lambda0=2.337929307D-07 Lambda=-6.69162749D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048425 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62520 0.00025 0.00000 0.00029 0.00029 2.62549 R2 5.94646 -0.00003 0.00000 -0.00030 -0.00030 5.94616 R3 2.03333 0.00001 0.00000 0.00001 0.00001 2.03334 R4 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R5 2.62502 0.00012 0.00000 0.00049 0.00049 2.62551 R6 2.03303 0.00000 0.00000 0.00002 0.00002 2.03305 R7 5.94612 -0.00001 0.00000 0.00016 0.00016 5.94627 R8 2.03333 0.00001 0.00000 0.00001 0.00001 2.03334 R9 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R10 2.62561 -0.00003 0.00000 -0.00037 -0.00037 2.62524 R11 2.03000 0.00002 0.00000 0.00003 0.00003 2.03004 R12 2.03338 -0.00002 0.00000 -0.00006 -0.00006 2.03333 R13 2.62556 -0.00023 0.00000 -0.00033 -0.00033 2.62523 R14 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R15 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R16 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 A1 1.00802 0.00001 0.00000 -0.00018 -0.00018 1.00785 A2 2.07677 0.00001 0.00000 0.00056 0.00056 2.07734 A3 2.07458 0.00000 0.00000 0.00002 0.00002 2.07461 A4 2.45489 -0.00003 0.00000 -0.00011 -0.00011 2.45478 A5 1.69419 0.00003 0.00000 -0.00031 -0.00031 1.69388 A6 1.98652 -0.00001 0.00000 -0.00008 -0.00008 1.98644 A7 2.10283 0.00006 0.00000 0.00032 0.00032 2.10315 A8 2.06324 -0.00006 0.00000 -0.00041 -0.00041 2.06282 A9 2.06289 0.00000 0.00000 -0.00013 -0.00013 2.06276 A10 1.00781 -0.00010 0.00000 0.00003 0.00003 1.00784 A11 2.07675 0.00009 0.00000 0.00029 0.00029 2.07704 A12 2.07469 -0.00001 0.00000 0.00003 0.00003 2.07472 A13 2.45448 0.00002 0.00000 -0.00036 -0.00036 2.45412 A14 1.69422 0.00002 0.00000 0.00040 0.00040 1.69462 A15 1.98676 -0.00004 0.00000 -0.00028 -0.00028 1.98648 A16 1.00790 0.00005 0.00000 -0.00016 -0.00016 1.00774 A17 1.69498 -0.00002 0.00000 -0.00058 -0.00058 1.69440 A18 2.45415 -0.00001 0.00000 0.00018 0.00018 2.45434 A19 2.07472 0.00002 0.00000 0.00021 0.00021 2.07493 A20 2.07700 -0.00005 0.00000 0.00005 0.00005 2.07705 A21 1.98625 0.00002 0.00000 0.00018 0.00018 1.98643 A22 2.10353 -0.00005 0.00000 -0.00037 -0.00037 2.10315 A23 2.06274 0.00001 0.00000 0.00006 0.00006 2.06280 A24 2.06261 0.00004 0.00000 0.00022 0.00022 2.06283 A25 1.00758 -0.00004 0.00000 0.00018 0.00018 1.00776 A26 1.69466 -0.00002 0.00000 0.00013 0.00013 1.69478 A27 2.45396 0.00003 0.00000 -0.00008 -0.00008 2.45388 A28 2.07477 0.00001 0.00000 0.00004 0.00004 2.07481 A29 2.07709 0.00002 0.00000 -0.00015 -0.00015 2.07694 A30 1.98660 -0.00001 0.00000 -0.00003 -0.00003 1.98657 D1 0.76312 0.00004 0.00000 -0.00033 -0.00033 0.76279 D2 -2.02452 0.00003 0.00000 0.00040 0.00040 -2.02412 D3 3.10345 0.00001 0.00000 -0.00069 -0.00069 3.10277 D4 0.31581 0.00000 0.00000 0.00004 0.00004 0.31585 D5 -0.62510 0.00000 0.00000 0.00022 0.00022 -0.62488 D6 2.87044 -0.00001 0.00000 0.00095 0.00095 2.87139 D7 3.14141 0.00003 0.00000 -0.00007 -0.00007 3.14134 D8 1.05057 0.00000 0.00000 0.00000 0.00000 1.05057 D9 -1.43574 0.00000 0.00000 -0.00007 -0.00007 -1.43582 D10 1.43582 0.00000 0.00000 -0.00085 -0.00085 1.43497 D11 -0.65502 -0.00003 0.00000 -0.00078 -0.00078 -0.65580 D12 -3.14133 -0.00003 0.00000 -0.00085 -0.00085 3.14100 D13 -1.05095 0.00001 0.00000 0.00019 0.00019 -1.05076 D14 3.14139 -0.00001 0.00000 0.00027 0.00027 -3.14152 D15 0.65509 -0.00001 0.00000 0.00019 0.00019 0.65528 D16 -0.76287 0.00000 0.00000 -0.00024 -0.00024 -0.76311 D17 -3.10268 0.00002 0.00000 0.00028 0.00028 -3.10241 D18 0.62517 -0.00004 0.00000 0.00030 0.00030 0.62548 D19 2.02484 0.00000 0.00000 -0.00103 -0.00103 2.02381 D20 -0.31497 0.00002 0.00000 -0.00051 -0.00051 -0.31548 D21 -2.87030 -0.00004 0.00000 -0.00048 -0.00048 -2.87078 D22 -3.14102 -0.00003 0.00000 -0.00106 -0.00106 3.14111 D23 -1.05052 -0.00001 0.00000 -0.00039 -0.00039 -1.05091 D24 1.43600 -0.00001 0.00000 -0.00087 -0.00087 1.43513 D25 -1.43552 -0.00002 0.00000 -0.00038 -0.00038 -1.43590 D26 0.65498 0.00001 0.00000 0.00029 0.00029 0.65527 D27 3.14150 0.00000 0.00000 -0.00019 -0.00019 3.14131 D28 1.05118 -0.00003 0.00000 -0.00082 -0.00082 1.05036 D29 -3.14151 0.00000 0.00000 -0.00015 -0.00015 3.14152 D30 -0.65499 -0.00001 0.00000 -0.00064 -0.00064 -0.65562 D31 0.76316 0.00000 0.00000 -0.00020 -0.00020 0.76295 D32 -2.02418 0.00001 0.00000 0.00003 0.00003 -2.02415 D33 -0.62596 0.00000 0.00000 0.00085 0.00085 -0.62511 D34 2.86989 0.00002 0.00000 0.00108 0.00108 2.87097 D35 3.10251 0.00001 0.00000 -0.00003 -0.00003 3.10248 D36 0.31517 0.00003 0.00000 0.00020 0.00020 0.31538 D37 -0.76286 0.00005 0.00000 -0.00044 -0.00044 -0.76329 D38 0.62556 -0.00001 0.00000 -0.00017 -0.00017 0.62540 D39 -3.10190 0.00002 0.00000 -0.00042 -0.00042 -3.10232 D40 2.02451 0.00002 0.00000 -0.00070 -0.00070 2.02381 D41 -2.87026 -0.00004 0.00000 -0.00043 -0.00043 -2.87069 D42 -0.31453 0.00000 0.00000 -0.00069 -0.00069 -0.31522 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001525 0.001800 YES RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-2.176868D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 1.3161 1.5089 -DE/DX = 0.0002 ! ! R2 R(1,6) 3.1467 5.7297 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3891 1.5089 1.3161 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0758 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1465 1.5528 5.9359 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3894 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3894 1.3161 1.5089 -DE/DX = -0.0002 ! ! R14 R(5,9) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7556 34.6043 111.3488 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9903 121.8675 109.9726 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8648 121.8227 109.9612 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6548 150.6729 108.3445 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0698 89.76 109.4122 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8191 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4833 135.0241 124.8058 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 118.2147 119.6797 115.5065 -DE/DX = -0.0001 ! ! A9 A(3,2,8) 118.1951 105.2875 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7432 111.3488 29.3678 -DE/DX = -0.0001 ! ! A11 A(2,3,13) 118.9893 109.9896 121.8675 -DE/DX = 0.0001 ! ! A12 A(2,3,14) 118.8711 109.9442 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6314 109.4386 145.9727 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0717 108.3175 95.2423 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8331 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7483 111.3488 29.3678 -DE/DX = 0.0001 ! ! A17 A(3,4,15) 97.1152 108.3175 95.2423 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6127 109.4386 145.9727 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8725 109.9442 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0033 109.9896 121.8675 -DE/DX = -0.0001 ! ! A21 A(15,4,16) 113.8036 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.5232 135.0241 124.8058 -DE/DX = -0.0001 ! ! A23 A(4,5,9) 118.1865 105.2875 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.179 119.6797 115.5065 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7301 34.6043 111.3488 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0966 89.76 109.4122 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6014 150.6729 108.3445 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8756 121.8227 109.9612 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0082 121.8675 109.9726 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8237 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7236 23.5077 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9965 -155.2356 -64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.8147 178.5534 -125.2257 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0946 -0.1899 55.8156 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8158 -1.2464 -6.7722 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4641 -179.9897 174.2691 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 179.9895 -180.0 -180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.193 20.8416 58.2398 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2619 -132.9846 -58.9374 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2665 132.9846 58.9374 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.53 -26.1738 -62.8228 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0151 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2149 -20.8416 -58.2398 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.0114 -180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5337 26.1738 62.8228 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7091 -63.8246 -26.8372 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7706 174.6817 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8198 56.2282 1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 116.0149 115.0435 152.081 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0467 -6.4502 -0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4562 -124.9037 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0327 -180.0 -180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.1906 -58.9904 -23.5562 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2766 58.1861 135.0765 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2491 -58.1861 -135.0765 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5275 62.8235 21.3673 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 179.9948 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2281 58.9904 23.5562 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0048 180.0 -180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.528 -62.8235 -21.3673 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7256 63.8246 26.8372 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.977 -115.0435 -152.081 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8649 -56.2282 -1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4324 124.9037 179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7609 -174.6817 179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0582 6.4502 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7084 -23.5077 -114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8422 1.2464 6.7722 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7256 -178.5534 125.2257 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9958 155.2356 64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4536 179.9897 -174.2691 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0214 0.1899 -55.8156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151343 -1.071469 0.027666 2 6 0 -1.363839 0.234058 -0.396958 3 6 0 -0.451933 0.858664 -1.238319 4 6 0 0.451540 -0.859093 1.238336 5 6 0 1.363728 -0.233843 0.397240 6 6 0 1.151846 1.071935 -0.027538 7 1 0 -1.854711 -1.519779 0.707412 8 1 0 -2.034477 0.851837 0.174019 9 1 0 2.034359 -0.851426 -0.173993 10 1 0 0.698827 1.771027 0.650697 11 1 0 1.854741 1.519808 -0.708074 12 1 0 -0.698009 -1.770179 -0.650800 13 1 0 -0.621616 1.882260 -1.523297 14 1 0 0.042891 0.274594 -1.991947 15 1 0 -0.043080 -0.275569 1.992539 16 1 0 0.621077 -1.882827 1.523017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389194 0.000000 3 C 2.411909 1.389098 0.000000 4 C 2.019915 2.676708 3.146549 0.000000 5 C 2.676524 2.879116 2.676799 1.389412 0.000000 6 C 3.146730 2.677159 2.020787 2.412827 1.389384 7 H 1.075994 2.129913 3.377965 2.457067 3.479682 8 H 2.121427 1.075835 2.121130 3.200052 3.574399 9 H 3.199654 3.574317 3.199820 2.121332 1.075854 10 H 3.448345 2.777490 2.392705 2.706289 2.127402 11 H 4.036406 3.479828 2.457441 3.378854 2.130283 12 H 1.074255 2.127142 2.704912 2.391730 2.776594 13 H 3.377960 2.129813 1.075990 4.036495 3.479648 14 H 2.704980 2.127092 1.074217 3.447748 2.776929 15 H 2.392160 2.777377 3.448491 1.074231 2.127400 16 H 2.456797 3.479569 4.036348 1.076020 2.130270 6 7 8 9 10 6 C 0.000000 7 H 4.036894 0.000000 8 H 3.200269 2.437496 0.000000 9 H 2.121226 4.043320 4.424663 0.000000 10 H 1.074224 4.165715 2.922856 3.056308 0.000000 11 H 1.076002 5.000272 4.043549 2.437264 1.801528 12 H 3.447902 1.801499 3.056378 2.921863 4.023082 13 H 2.457456 4.250936 2.436971 4.043250 2.546015 14 H 2.392580 3.755956 3.056153 2.922127 3.106949 15 H 2.706350 2.545902 2.922965 3.056342 2.557250 16 H 3.378840 2.631833 4.043533 2.437416 3.757345 11 12 13 14 15 11 H 0.000000 12 H 4.164592 0.000000 13 H 2.632167 3.755982 0.000000 14 H 2.545916 2.555133 1.801608 0.000000 15 H 3.757448 3.106450 4.165578 4.023208 0.000000 16 H 4.251779 2.545223 5.000020 4.164582 1.801342 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977504 -1.205430 -0.256673 2 6 0 -1.412556 0.000813 0.277714 3 6 0 -0.976460 1.206479 -0.256873 4 6 0 0.976096 -1.206940 0.256652 5 6 0 1.412529 -0.000816 -0.277444 6 6 0 0.977954 1.205887 0.256786 7 1 0 -1.302363 -2.124767 0.198353 8 1 0 -1.805003 0.001272 1.279415 9 1 0 1.804852 -0.000986 -1.279214 10 1 0 0.823929 1.278125 1.317454 11 1 0 1.302070 2.125152 -0.198933 12 1 0 -0.823310 -1.277150 -1.317382 13 1 0 -1.299931 2.126168 0.198421 14 1 0 -0.822237 1.277983 -1.317555 15 1 0 0.822328 -1.279124 1.317367 16 1 0 1.299316 -2.126626 -0.198897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908027 4.0336148 2.4715735 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15038 Alpha occ. eigenvalues -- -11.15030 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74763 -0.65470 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50795 -0.50757 -0.50296 Alpha occ. eigenvalues -- -0.47896 -0.33715 -0.28102 Alpha virt. eigenvalues -- 0.14411 0.20681 0.28001 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34116 0.37755 0.38027 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41867 0.53026 0.53984 Alpha virt. eigenvalues -- 0.57305 0.57355 0.88002 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93600 0.97947 0.98264 1.06961 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09169 1.12139 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26119 1.28951 1.29581 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34293 1.38375 1.40625 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45964 1.48846 1.61274 1.62717 1.67696 Alpha virt. eigenvalues -- 1.77738 1.95850 2.00047 2.28244 2.30809 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373271 0.438192 -0.112983 0.093593 -0.055858 -0.018441 2 C 0.438192 5.303942 0.438578 -0.055849 -0.052645 -0.055743 3 C -0.112983 0.438578 5.373119 -0.018451 -0.055777 0.093101 4 C 0.093593 -0.055849 -0.018451 5.373178 0.438254 -0.112720 5 C -0.055858 -0.052645 -0.055777 0.438254 5.303737 0.438642 6 C -0.018441 -0.055743 0.093101 -0.112720 0.438642 5.372933 7 H 0.387653 -0.044503 0.003392 -0.010565 0.001084 0.000187 8 H -0.042336 0.407713 -0.042370 0.000215 0.000008 0.000217 9 H 0.000218 0.000010 0.000217 -0.042386 0.407682 -0.042394 10 H 0.000460 -0.006383 -0.020965 0.000560 -0.049723 0.397070 11 H 0.000187 0.001083 -0.010524 0.003381 -0.044480 0.387622 12 H 0.397107 -0.049746 0.000553 -0.021058 -0.006398 0.000461 13 H 0.003392 -0.044530 0.387657 0.000187 0.001082 -0.010526 14 H 0.000551 -0.049757 0.397126 0.000460 -0.006399 -0.020983 15 H -0.021017 -0.006383 0.000460 0.397056 -0.049709 0.000558 16 H -0.010573 0.001087 0.000187 0.387620 -0.044469 0.003382 7 8 9 10 11 12 1 C 0.387653 -0.042336 0.000218 0.000460 0.000187 0.397107 2 C -0.044503 0.407713 0.000010 -0.006383 0.001083 -0.049746 3 C 0.003392 -0.042370 0.000217 -0.020965 -0.010524 0.000553 4 C -0.010565 0.000215 -0.042386 0.000560 0.003381 -0.021058 5 C 0.001084 0.000008 0.407682 -0.049723 -0.044480 -0.006398 6 C 0.000187 0.000217 -0.042394 0.397070 0.387622 0.000461 7 H 0.471795 -0.002380 -0.000016 -0.000011 0.000000 -0.024066 8 H -0.002380 0.468637 0.000004 0.000395 -0.000016 0.002273 9 H -0.000016 0.000004 0.468770 0.002274 -0.002378 0.000397 10 H -0.000011 0.000395 0.002274 0.474363 -0.024082 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024082 0.471761 -0.000011 12 H -0.024066 0.002273 0.000397 -0.000005 -0.000011 0.474417 13 H -0.000062 -0.002382 -0.000016 -0.000562 -0.000292 -0.000042 14 H -0.000042 0.002275 0.000396 0.000956 -0.000560 0.001857 15 H -0.000563 0.000396 0.002274 0.001851 -0.000042 0.000960 16 H -0.000292 -0.000016 -0.002380 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003392 0.000551 -0.021017 -0.010573 2 C -0.044530 -0.049757 -0.006383 0.001087 3 C 0.387657 0.397126 0.000460 0.000187 4 C 0.000187 0.000460 0.397056 0.387620 5 C 0.001082 -0.006399 -0.049709 -0.044469 6 C -0.010526 -0.020983 0.000558 0.003382 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002382 0.002275 0.000396 -0.000016 9 H -0.000016 0.000396 0.002274 -0.002380 10 H -0.000562 0.000956 0.001851 -0.000042 11 H -0.000292 -0.000560 -0.000042 -0.000062 12 H -0.000042 0.001857 0.000960 -0.000563 13 H 0.471790 -0.024066 -0.000011 0.000000 14 H -0.024066 0.474360 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474422 -0.024091 16 H 0.000000 -0.000011 -0.024091 0.471813 Mulliken charges: 1 1 C -0.433415 2 C -0.225067 3 C -0.433322 4 C -0.433476 5 C -0.225033 6 C -0.433365 7 H 0.218389 8 H 0.207365 9 H 0.207327 10 H 0.223843 11 H 0.218414 12 H 0.223862 13 H 0.218381 14 H 0.223842 15 H 0.223845 16 H 0.218410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008835 2 C -0.017701 3 C 0.008901 4 C 0.008779 5 C -0.017706 6 C 0.008892 Electronic spatial extent (au): = 569.8988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= 0.0004 Z= -0.0002 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3694 YY= -35.6441 ZZ= -36.8771 XY= 0.0055 XZ= -2.0259 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4059 YY= 3.3195 ZZ= 2.0864 XY= 0.0055 XZ= -2.0259 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0111 YYY= 0.0034 ZZZ= 0.0007 XYY= 0.0007 XXY= -0.0009 XXZ= 0.0023 XZZ= -0.0010 YZZ= 0.0020 YYZ= 0.0008 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6347 YYYY= -308.2425 ZZZZ= -86.4891 XXXY= 0.0376 XXXZ= -13.2508 YYYX= 0.0149 YYYZ= 0.0071 ZZZX= -2.6507 ZZZY= 0.0019 XXYY= -111.4824 XXZZ= -73.4590 YYZZ= -68.8222 XXYZ= 0.0025 YYXZ= -4.0254 ZZXY= -0.0005 N-N= 2.317586543533D+02 E-N=-1.001858377939D+03 KE= 2.312267897673D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RHF|3-21G|C6H10|DSB113|07-Mar-2016| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-1.1513429687,-1.0714688087,0.0276661856|C ,-1.3638393912,0.234057659,-0.3969584807|C,-0.451932902,0.8586637593,- 1.2383194259|C,0.4515397881,-0.8590925903,1.2383359201|C,1.3637279867, -0.2338434111,0.3972402811|C,1.1518455379,1.0719354462,-0.0275380012|H ,-1.8547111777,-1.5197786498,0.707411871|H,-2.0344769969,0.8518374699, 0.1740186782|H,2.0343591409,-0.8514260262,-0.173992811|H,0.6988273165, 1.7710274279,0.6506967881|H,1.8547406079,1.5198084697,-0.7080736353|H, -0.6980085905,-1.7701792417,-0.6507998166|H,-0.6216161477,1.8822601022 ,-1.5232970774|H,0.0428906782,0.2745943629,-1.991947074|H,-0.043080111 2,-0.2755690256,1.9925393311|H,0.6210772098,-1.8828269737,1.5230173971 ||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=4.281e-009|R MSF=6.249e-005|Dipole=-0.0001766,0.0000923,-0.0002682|Quadrupole=-2.05 92927,2.2123821,-0.1530894,-0.3807179,-3.0836746,-0.600474|PG=C01 [X(C 6H10)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 14:55:09 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1513429687,-1.0714688087,0.0276661856 C,0,-1.3638393912,0.234057659,-0.3969584807 C,0,-0.451932902,0.8586637593,-1.2383194259 C,0,0.4515397881,-0.8590925903,1.2383359201 C,0,1.3637279867,-0.2338434111,0.3972402811 C,0,1.1518455379,1.0719354462,-0.0275380012 H,0,-1.8547111777,-1.5197786498,0.707411871 H,0,-2.0344769969,0.8518374699,0.1740186782 H,0,2.0343591409,-0.8514260262,-0.173992811 H,0,0.6988273165,1.7710274279,0.6506967881 H,0,1.8547406079,1.5198084697,-0.7080736353 H,0,-0.6980085905,-1.7701792417,-0.6507998166 H,0,-0.6216161477,1.8822601022,-1.5232970774 H,0,0.0428906782,0.2745943629,-1.991947074 H,0,-0.0430801112,-0.2755690256,1.9925393311 H,0,0.6210772098,-1.8828269737,1.5230173971 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1467 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3891 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1465 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3894 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3894 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7556 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9903 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8648 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6548 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0698 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8191 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4833 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.2147 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1951 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7432 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 118.9893 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8711 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6314 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0717 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8331 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7483 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.1152 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6127 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8725 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0033 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8036 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.5232 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1865 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.179 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7301 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0966 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6014 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8756 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0082 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8237 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7236 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9965 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.8147 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0946 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.8158 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.4641 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 179.9895 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.193 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2619 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2665 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.53 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -179.9849 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.2149 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 179.9886 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5337 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7091 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7706 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8198 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 116.0149 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0467 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.4562 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -179.9673 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.1906 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2766 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2491 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5275 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 179.9948 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.2281 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -179.9952 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.528 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7256 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.977 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.8649 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.4324 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7609 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0582 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7084 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8422 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7256 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9958 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.4536 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0214 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 -1.151343 -1.071469 0.027666 2 6 0 -1.363839 0.234058 -0.396958 3 6 0 -0.451933 0.858664 -1.238319 4 6 0 0.451540 -0.859093 1.238336 5 6 0 1.363728 -0.233843 0.397240 6 6 0 1.151846 1.071935 -0.027538 7 1 0 -1.854711 -1.519779 0.707412 8 1 0 -2.034477 0.851837 0.174019 9 1 0 2.034359 -0.851426 -0.173993 10 1 0 0.698827 1.771027 0.650697 11 1 0 1.854741 1.519808 -0.708074 12 1 0 -0.698009 -1.770179 -0.650800 13 1 0 -0.621616 1.882260 -1.523297 14 1 0 0.042891 0.274594 -1.991947 15 1 0 -0.043080 -0.275569 1.992539 16 1 0 0.621077 -1.882827 1.523017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389194 0.000000 3 C 2.411909 1.389098 0.000000 4 C 2.019915 2.676708 3.146549 0.000000 5 C 2.676524 2.879116 2.676799 1.389412 0.000000 6 C 3.146730 2.677159 2.020787 2.412827 1.389384 7 H 1.075994 2.129913 3.377965 2.457067 3.479682 8 H 2.121427 1.075835 2.121130 3.200052 3.574399 9 H 3.199654 3.574317 3.199820 2.121332 1.075854 10 H 3.448345 2.777490 2.392705 2.706289 2.127402 11 H 4.036406 3.479828 2.457441 3.378854 2.130283 12 H 1.074255 2.127142 2.704912 2.391730 2.776594 13 H 3.377960 2.129813 1.075990 4.036495 3.479648 14 H 2.704980 2.127092 1.074217 3.447748 2.776929 15 H 2.392160 2.777377 3.448491 1.074231 2.127400 16 H 2.456797 3.479569 4.036348 1.076020 2.130270 6 7 8 9 10 6 C 0.000000 7 H 4.036894 0.000000 8 H 3.200269 2.437496 0.000000 9 H 2.121226 4.043320 4.424663 0.000000 10 H 1.074224 4.165715 2.922856 3.056308 0.000000 11 H 1.076002 5.000272 4.043549 2.437264 1.801528 12 H 3.447902 1.801499 3.056378 2.921863 4.023082 13 H 2.457456 4.250936 2.436971 4.043250 2.546015 14 H 2.392580 3.755956 3.056153 2.922127 3.106949 15 H 2.706350 2.545902 2.922965 3.056342 2.557250 16 H 3.378840 2.631833 4.043533 2.437416 3.757345 11 12 13 14 15 11 H 0.000000 12 H 4.164592 0.000000 13 H 2.632167 3.755982 0.000000 14 H 2.545916 2.555133 1.801608 0.000000 15 H 3.757448 3.106450 4.165578 4.023208 0.000000 16 H 4.251779 2.545223 5.000020 4.164582 1.801342 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977504 -1.205430 -0.256673 2 6 0 -1.412556 0.000813 0.277714 3 6 0 -0.976460 1.206479 -0.256873 4 6 0 0.976096 -1.206940 0.256652 5 6 0 1.412529 -0.000816 -0.277444 6 6 0 0.977954 1.205887 0.256786 7 1 0 -1.302363 -2.124767 0.198353 8 1 0 -1.805003 0.001272 1.279415 9 1 0 1.804852 -0.000986 -1.279214 10 1 0 0.823929 1.278125 1.317454 11 1 0 1.302070 2.125152 -0.198933 12 1 0 -0.823310 -1.277150 -1.317382 13 1 0 -1.299931 2.126168 0.198421 14 1 0 -0.822237 1.277983 -1.317555 15 1 0 0.822328 -1.279124 1.317367 16 1 0 1.299316 -2.126626 -0.198897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908027 4.0336148 2.4715735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7586543533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322273 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.12D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.71D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.97D-08 6.80D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D-09 1.26D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.78D-10 3.44D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.82D-12 5.55D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.47D-14 8.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 7.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-12 5.55D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15038 Alpha occ. eigenvalues -- -11.15030 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74763 -0.65470 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50795 -0.50757 -0.50296 Alpha occ. eigenvalues -- -0.47896 -0.33715 -0.28102 Alpha virt. eigenvalues -- 0.14411 0.20681 0.28001 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34116 0.37755 0.38027 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41867 0.53026 0.53984 Alpha virt. eigenvalues -- 0.57305 0.57355 0.88002 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93600 0.97947 0.98264 1.06961 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09169 1.12139 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26119 1.28951 1.29581 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34293 1.38375 1.40625 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45964 1.48846 1.61274 1.62717 1.67696 Alpha virt. eigenvalues -- 1.77738 1.95850 2.00047 2.28244 2.30809 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373271 0.438192 -0.112983 0.093593 -0.055858 -0.018441 2 C 0.438192 5.303942 0.438578 -0.055849 -0.052645 -0.055743 3 C -0.112983 0.438578 5.373119 -0.018451 -0.055777 0.093101 4 C 0.093593 -0.055849 -0.018451 5.373178 0.438254 -0.112720 5 C -0.055858 -0.052645 -0.055777 0.438254 5.303738 0.438642 6 C -0.018441 -0.055743 0.093101 -0.112720 0.438642 5.372933 7 H 0.387653 -0.044503 0.003392 -0.010565 0.001084 0.000187 8 H -0.042336 0.407713 -0.042370 0.000215 0.000008 0.000217 9 H 0.000218 0.000010 0.000217 -0.042386 0.407682 -0.042394 10 H 0.000460 -0.006383 -0.020965 0.000560 -0.049723 0.397070 11 H 0.000187 0.001083 -0.010524 0.003381 -0.044480 0.387622 12 H 0.397107 -0.049746 0.000553 -0.021058 -0.006398 0.000461 13 H 0.003392 -0.044530 0.387657 0.000187 0.001082 -0.010526 14 H 0.000551 -0.049757 0.397126 0.000460 -0.006399 -0.020983 15 H -0.021017 -0.006383 0.000460 0.397056 -0.049709 0.000558 16 H -0.010573 0.001087 0.000187 0.387620 -0.044469 0.003382 7 8 9 10 11 12 1 C 0.387653 -0.042336 0.000218 0.000460 0.000187 0.397107 2 C -0.044503 0.407713 0.000010 -0.006383 0.001083 -0.049746 3 C 0.003392 -0.042370 0.000217 -0.020965 -0.010524 0.000553 4 C -0.010565 0.000215 -0.042386 0.000560 0.003381 -0.021058 5 C 0.001084 0.000008 0.407682 -0.049723 -0.044480 -0.006398 6 C 0.000187 0.000217 -0.042394 0.397070 0.387622 0.000461 7 H 0.471795 -0.002380 -0.000016 -0.000011 0.000000 -0.024066 8 H -0.002380 0.468637 0.000004 0.000395 -0.000016 0.002273 9 H -0.000016 0.000004 0.468770 0.002274 -0.002378 0.000397 10 H -0.000011 0.000395 0.002274 0.474363 -0.024082 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024082 0.471761 -0.000011 12 H -0.024066 0.002273 0.000397 -0.000005 -0.000011 0.474417 13 H -0.000062 -0.002382 -0.000016 -0.000562 -0.000292 -0.000042 14 H -0.000042 0.002275 0.000396 0.000956 -0.000560 0.001857 15 H -0.000563 0.000396 0.002274 0.001851 -0.000042 0.000960 16 H -0.000292 -0.000016 -0.002380 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003392 0.000551 -0.021017 -0.010573 2 C -0.044530 -0.049757 -0.006383 0.001087 3 C 0.387657 0.397126 0.000460 0.000187 4 C 0.000187 0.000460 0.397056 0.387620 5 C 0.001082 -0.006399 -0.049709 -0.044469 6 C -0.010526 -0.020983 0.000558 0.003382 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002382 0.002275 0.000396 -0.000016 9 H -0.000016 0.000396 0.002274 -0.002380 10 H -0.000562 0.000956 0.001851 -0.000042 11 H -0.000292 -0.000560 -0.000042 -0.000062 12 H -0.000042 0.001857 0.000960 -0.000563 13 H 0.471790 -0.024066 -0.000011 0.000000 14 H -0.024066 0.474360 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474422 -0.024091 16 H 0.000000 -0.000011 -0.024091 0.471813 Mulliken charges: 1 1 C -0.433415 2 C -0.225067 3 C -0.433322 4 C -0.433476 5 C -0.225033 6 C -0.433365 7 H 0.218389 8 H 0.207365 9 H 0.207327 10 H 0.223843 11 H 0.218414 12 H 0.223862 13 H 0.218381 14 H 0.223842 15 H 0.223845 16 H 0.218410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008835 2 C -0.017701 3 C 0.008901 4 C 0.008779 5 C -0.017706 6 C 0.008892 APT charges: 1 1 C 0.084397 2 C -0.212611 3 C 0.084278 4 C 0.084194 5 C -0.212402 6 C 0.084201 7 H 0.017933 8 H 0.027487 9 H 0.027399 10 H -0.009699 11 H 0.018070 12 H -0.009760 13 H 0.018037 14 H -0.009717 15 H -0.009757 16 H 0.017952 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092570 2 C -0.185124 3 C 0.092598 4 C 0.092388 5 C -0.185003 6 C 0.092571 Electronic spatial extent (au): = 569.8988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= 0.0004 Z= -0.0002 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3694 YY= -35.6441 ZZ= -36.8771 XY= 0.0055 XZ= -2.0259 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4059 YY= 3.3195 ZZ= 2.0864 XY= 0.0055 XZ= -2.0259 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0111 YYY= 0.0034 ZZZ= 0.0007 XYY= 0.0007 XXY= -0.0009 XXZ= 0.0023 XZZ= -0.0010 YZZ= 0.0020 YYZ= 0.0008 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6347 YYYY= -308.2425 ZZZZ= -86.4891 XXXY= 0.0376 XXXZ= -13.2507 YYYX= 0.0149 YYYZ= 0.0071 ZZZX= -2.6507 ZZZY= 0.0019 XXYY= -111.4824 XXZZ= -73.4590 YYZZ= -68.8222 XXYZ= 0.0025 YYXZ= -4.0254 ZZXY= -0.0005 N-N= 2.317586543533D+02 E-N=-1.001858377440D+03 KE= 2.312267896028D+02 Exact polarizability: 64.169 0.006 70.937 -5.807 0.004 49.758 Approx polarizability: 63.873 0.005 69.186 -7.402 0.005 45.871 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9593 -4.1193 -1.0832 0.0003 0.0004 0.0009 Low frequencies --- 3.2180 209.4989 395.9706 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0461725 2.5584717 0.4521649 Diagonal vibrational hyperpolarizability: 0.0246683 -0.0688180 0.0055390 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9593 209.4982 395.9706 Red. masses -- 9.8821 2.2189 6.7669 Frc consts -- 3.8955 0.0574 0.6251 IR Inten -- 5.8618 1.5749 0.0000 Raman Activ -- 0.0010 0.0000 16.8865 Depolar (P) -- 0.3059 0.7443 0.3844 Depolar (U) -- 0.4685 0.8534 0.5553 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 4 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 5 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 6 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 8 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 9 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.25 0.00 -0.03 10 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 12 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 0.15 -0.01 0.01 13 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 14 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.15 0.02 0.01 15 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.24 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2255 421.9673 497.0050 Red. masses -- 4.3750 1.9982 1.8038 Frc consts -- 0.4530 0.2096 0.2625 IR Inten -- 0.0020 6.3541 0.0000 Raman Activ -- 17.2109 0.0041 3.8868 Depolar (P) -- 0.7500 0.7288 0.5418 Depolar (U) -- 0.8571 0.8431 0.7028 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 6 -0.20 0.17 -0.04 -0.04 -0.05 -0.06 0.00 -0.09 -0.06 4 6 0.19 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 5 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 6 6 -0.20 -0.17 -0.04 -0.04 0.06 -0.06 0.00 -0.09 0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.01 0.11 0.01 0.37 0.00 0.25 0.10 0.00 0.15 9 1 0.01 -0.11 0.01 0.37 0.00 0.25 -0.10 0.00 -0.15 10 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 -0.03 -0.36 0.08 11 1 -0.16 -0.14 0.04 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.35 -0.08 13 1 -0.16 0.14 0.04 0.02 0.02 -0.16 0.05 0.04 -0.28 14 1 -0.26 0.22 -0.05 -0.18 -0.24 -0.09 0.02 -0.35 -0.08 15 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0881 574.7835 876.2010 Red. masses -- 1.5773 2.6372 1.6010 Frc consts -- 0.2592 0.5133 0.7242 IR Inten -- 1.2945 0.0000 170.2482 Raman Activ -- 0.0000 36.2174 0.0873 Depolar (P) -- 0.6229 0.7495 0.7236 Depolar (U) -- 0.7677 0.8568 0.8396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.16 0.00 0.02 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 4 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.00 5 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.14 0.00 0.01 6 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.00 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.39 0.03 -0.13 8 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.37 0.00 -0.19 9 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.29 0.00 -0.16 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.13 0.03 0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.33 0.03 -0.10 12 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.04 0.03 13 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.39 -0.03 -0.13 14 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.16 -0.04 0.04 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.13 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.33 -0.03 -0.10 10 11 12 A A A Frequencies -- 876.5942 905.3174 909.6346 Red. masses -- 1.3930 1.1816 1.1448 Frc consts -- 0.6307 0.5706 0.5581 IR Inten -- 1.5419 30.2091 0.0215 Raman Activ -- 9.6660 0.0005 0.7386 Depolar (P) -- 0.7222 0.6128 0.7500 Depolar (U) -- 0.8387 0.7599 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.02 0.04 2 6 -0.09 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.02 -0.04 4 6 -0.01 0.04 0.02 -0.02 0.04 -0.02 -0.02 0.03 0.04 5 6 0.12 0.00 0.05 0.00 -0.06 0.00 0.00 0.01 0.00 6 6 -0.01 -0.04 0.02 0.02 0.04 0.02 0.02 0.03 -0.04 7 1 0.27 0.02 0.15 0.43 -0.02 0.17 -0.20 -0.11 -0.25 8 1 0.38 0.00 0.14 0.00 -0.11 0.00 0.00 0.06 0.00 9 1 -0.44 0.00 -0.18 0.00 -0.11 0.00 0.00 -0.07 0.00 10 1 0.15 0.06 0.04 0.19 -0.02 0.05 -0.28 -0.20 -0.07 11 1 -0.34 -0.02 -0.17 0.41 -0.02 0.16 0.22 0.11 0.26 12 1 -0.12 -0.05 -0.03 0.17 -0.03 0.05 0.29 0.19 0.08 13 1 0.27 -0.02 0.15 -0.43 -0.02 -0.17 0.19 -0.11 0.25 14 1 -0.12 0.05 -0.03 -0.17 -0.03 -0.05 -0.29 0.19 -0.07 15 1 0.15 -0.06 0.04 -0.19 -0.02 -0.05 0.28 -0.20 0.07 16 1 -0.34 0.02 -0.17 -0.41 -0.02 -0.16 -0.22 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1431 1087.1912 1097.0932 Red. masses -- 1.2973 1.9471 1.2728 Frc consts -- 0.7939 1.3559 0.9026 IR Inten -- 3.4907 0.0014 38.3985 Raman Activ -- 0.0001 36.4323 0.0032 Depolar (P) -- 0.3352 0.1282 0.1926 Depolar (U) -- 0.5021 0.2273 0.3230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 3 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 4 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 5 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.21 8 1 0.00 0.20 0.00 -0.33 0.00 -0.18 -0.42 0.00 -0.16 9 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 10 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 11 1 -0.01 -0.15 -0.22 -0.14 -0.22 -0.29 0.11 0.14 0.20 12 1 0.24 0.29 0.10 0.03 -0.09 0.01 -0.24 -0.08 -0.05 13 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.21 14 1 -0.24 0.29 -0.10 0.03 0.09 0.01 -0.25 0.08 -0.05 15 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 16 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4855 1135.3521 1137.3258 Red. masses -- 1.0524 1.7038 1.0261 Frc consts -- 0.7605 1.2940 0.7820 IR Inten -- 0.0001 4.2796 2.7788 Raman Activ -- 3.5602 0.0016 0.0002 Depolar (P) -- 0.7500 0.6249 0.5592 Depolar (U) -- 0.8571 0.7692 0.7173 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.00 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 6 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 7 1 -0.25 0.16 0.10 0.31 -0.27 -0.10 -0.24 0.12 0.06 8 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 9 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 10 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 0.32 -0.27 -0.09 -0.23 0.12 0.05 12 1 0.22 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 13 1 0.25 0.16 -0.10 0.31 0.26 -0.10 0.24 0.12 -0.06 14 1 -0.22 -0.25 -0.02 -0.04 -0.02 -0.04 -0.36 -0.18 -0.08 15 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 0.32 0.26 -0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9707 1221.9061 1247.3951 Red. masses -- 1.2573 1.1711 1.2330 Frc consts -- 1.0054 1.0302 1.1304 IR Inten -- 0.0001 0.0001 0.0010 Raman Activ -- 20.9912 12.6658 7.7116 Depolar (P) -- 0.6650 0.0865 0.7500 Depolar (U) -- 0.7988 0.1593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.06 -0.01 0.02 2 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.02 -0.02 4 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.06 0.01 0.02 5 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.02 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.07 -0.09 8 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 9 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 10 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.34 -0.05 0.05 11 1 0.40 -0.20 0.00 -0.03 0.02 0.01 0.35 -0.06 0.09 12 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 13 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.35 0.06 0.09 14 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.34 0.05 0.05 15 1 0.16 0.01 0.01 0.44 -0.03 0.12 -0.33 -0.05 -0.05 16 1 0.40 0.20 0.00 -0.03 -0.02 0.01 -0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1833 1367.8531 1391.5632 Red. masses -- 1.3423 1.4593 1.8714 Frc consts -- 1.2699 1.6087 2.1351 IR Inten -- 6.1785 2.9442 0.0001 Raman Activ -- 0.0014 0.0003 23.8843 Depolar (P) -- 0.6235 0.7253 0.2110 Depolar (U) -- 0.7681 0.8408 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 4 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 5 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.24 -0.03 -0.14 0.14 -0.09 -0.02 0.12 -0.10 -0.06 8 1 -0.03 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 10 1 -0.39 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 12 1 -0.40 0.08 -0.07 0.20 -0.19 -0.02 -0.19 0.38 0.03 13 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 14 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.38 0.03 15 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 16 1 -0.24 0.03 -0.14 -0.14 -0.09 0.02 -0.12 -0.10 0.06 25 26 27 A A A Frequencies -- 1411.8888 1414.4476 1575.2518 Red. masses -- 1.3654 1.9615 1.4007 Frc consts -- 1.6036 2.3121 2.0478 IR Inten -- 0.0000 1.1724 4.9150 Raman Activ -- 26.0940 0.0029 0.0001 Depolar (P) -- 0.7500 0.2400 0.5619 Depolar (U) -- 0.8571 0.3871 0.7195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 5 6 0.00 0.07 0.00 -0.07 0.00 0.14 0.00 0.12 0.00 6 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.00 -0.62 0.00 -0.03 0.00 0.18 0.00 -0.50 0.00 9 1 0.00 0.61 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 10 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 14 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 15 1 -0.07 -0.20 0.04 0.12 0.37 -0.05 0.00 -0.14 -0.03 16 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9879 1677.6982 1679.4344 Red. masses -- 1.2440 1.4322 1.2231 Frc consts -- 1.8904 2.3751 2.0325 IR Inten -- 0.0001 0.1985 11.4942 Raman Activ -- 18.3127 0.0010 0.0493 Depolar (P) -- 0.7500 0.6569 0.7485 Depolar (U) -- 0.8571 0.7929 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.05 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 3 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.05 -0.03 4 6 0.00 0.00 -0.02 -0.01 0.07 -0.02 0.01 0.06 -0.04 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 6 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.14 0.30 8 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.35 0.03 0.08 0.34 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.30 -0.07 0.16 0.33 12 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.31 -0.04 13 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.14 0.31 14 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.31 -0.04 15 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.08 -0.35 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 -0.07 -0.16 0.34 31 32 33 A A A Frequencies -- 1680.6941 1731.9701 3299.1523 Red. masses -- 1.2186 2.5174 1.0604 Frc consts -- 2.0280 4.4492 6.8003 IR Inten -- 0.0310 0.0000 18.7158 Raman Activ -- 18.7171 3.3178 0.6638 Depolar (P) -- 0.7470 0.7500 0.7459 Depolar (U) -- 0.8552 0.8571 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.04 -0.02 0.12 0.03 0.01 0.03 0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 3 6 0.01 0.06 -0.04 0.02 0.12 -0.03 0.00 -0.03 0.01 4 6 -0.01 -0.05 0.03 -0.02 -0.11 0.03 0.01 -0.03 0.01 5 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 6 6 -0.01 0.05 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 7 1 -0.06 0.16 0.34 0.03 -0.02 -0.22 -0.12 -0.35 0.18 8 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 -0.25 9 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 10 1 -0.07 -0.30 0.04 0.04 0.32 -0.06 0.04 -0.01 -0.22 11 1 0.05 -0.14 -0.31 -0.03 0.02 0.22 -0.10 -0.28 0.15 12 1 0.08 0.34 -0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.29 13 1 -0.06 -0.16 0.34 -0.03 -0.02 0.22 -0.09 0.28 0.14 14 1 0.08 -0.34 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.21 15 1 -0.07 0.31 0.04 -0.04 0.32 0.06 0.05 0.01 -0.29 16 1 0.05 0.14 -0.31 0.03 0.02 -0.22 -0.12 0.36 0.19 34 35 36 A A A Frequencies -- 3299.6595 3303.9713 3306.0260 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8392 6.8073 IR Inten -- 0.2464 0.0295 42.2127 Raman Activ -- 48.1771 149.4072 0.0791 Depolar (P) -- 0.7500 0.2678 0.3932 Depolar (U) -- 0.8571 0.4225 0.5645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 6 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 -0.10 -0.28 0.15 0.11 0.30 -0.16 0.11 0.30 -0.16 8 1 -0.01 0.00 0.03 -0.14 0.00 0.36 0.00 0.00 -0.01 9 1 -0.01 0.00 0.03 0.14 0.00 -0.36 0.00 0.00 0.01 10 1 -0.06 0.01 0.35 0.04 -0.01 -0.22 -0.06 0.02 0.34 11 1 0.12 0.36 -0.19 -0.10 -0.28 0.15 0.11 0.32 -0.17 12 1 0.05 -0.01 -0.29 -0.04 0.01 0.24 -0.05 0.01 0.33 13 1 0.12 -0.35 -0.19 0.10 -0.29 -0.15 -0.11 0.32 0.17 14 1 -0.06 -0.01 0.35 -0.04 -0.01 0.22 0.06 0.02 -0.34 15 1 0.05 0.01 -0.29 0.04 0.01 -0.23 0.05 0.01 -0.33 16 1 -0.10 0.28 0.15 -0.10 0.30 0.16 -0.11 0.30 0.16 37 38 39 A A A Frequencies -- 3316.9385 3319.5151 3372.4928 Red. masses -- 1.0877 1.0837 1.1146 Frc consts -- 7.0510 7.0354 7.4692 IR Inten -- 26.5585 0.0165 6.2048 Raman Activ -- 0.2351 319.6487 0.0623 Depolar (P) -- 0.1111 0.1416 0.6064 Depolar (U) -- 0.2000 0.2480 0.7550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 4 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 5 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.30 0.14 8 1 -0.23 0.00 0.57 -0.22 0.00 0.54 0.00 0.00 0.00 9 1 -0.24 0.00 0.59 0.20 0.00 -0.51 0.00 0.00 0.00 10 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 -0.06 0.03 0.35 11 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.28 0.14 12 1 0.03 -0.01 -0.21 0.04 -0.02 -0.27 -0.06 0.03 0.37 13 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.28 -0.14 14 1 0.04 0.01 -0.21 0.04 0.02 -0.27 0.06 0.03 -0.35 15 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 0.06 0.03 -0.37 16 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.30 -0.14 40 41 42 A A A Frequencies -- 3378.1300 3378.4927 3383.0183 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4888 7.4995 IR Inten -- 0.0035 0.0329 43.2917 Raman Activ -- 124.5043 93.1632 0.0700 Depolar (P) -- 0.6449 0.7496 0.7219 Depolar (U) -- 0.7841 0.8569 0.8385 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 4 6 -0.01 0.02 0.04 -0.01 0.02 0.05 -0.01 0.02 0.04 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 -0.10 -0.29 0.14 0.09 0.27 -0.13 0.09 0.26 -0.13 8 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 9 1 0.06 0.00 -0.16 0.01 0.00 -0.01 0.06 0.00 -0.16 10 1 0.06 -0.03 -0.38 -0.05 0.02 0.34 0.06 -0.03 -0.37 11 1 0.10 0.31 -0.15 -0.09 -0.25 0.12 0.09 0.27 -0.13 12 1 -0.06 0.03 0.36 0.05 -0.03 -0.36 0.05 -0.03 -0.35 13 1 -0.09 0.27 0.13 -0.10 0.29 0.14 0.09 -0.28 -0.13 14 1 -0.06 -0.03 0.33 -0.06 -0.03 0.38 0.06 0.03 -0.38 15 1 0.05 0.03 -0.32 0.06 0.03 -0.40 0.05 0.03 -0.35 16 1 0.09 -0.26 -0.13 0.10 -0.30 -0.14 0.09 -0.26 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12106 447.42527 730.19930 X 0.99990 0.00033 -0.01382 Y -0.00033 1.00000 0.00001 Z 0.01382 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59080 4.03361 2.47157 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.2 (Joules/Mol) 95.77204 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 569.71 603.17 607.12 715.08 (Kelvin) 759.80 826.98 1260.66 1261.22 1302.55 1308.76 1466.32 1564.22 1578.47 1593.42 1633.52 1636.36 1676.13 1758.05 1794.72 1823.19 1968.03 2002.15 2031.39 2035.07 2266.43 2310.66 2413.83 2416.33 2418.14 2491.92 4746.74 4747.47 4753.67 4756.63 4772.33 4776.04 4852.26 4860.37 4860.89 4867.40 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813887D-57 -57.089436 -131.453285 Total V=0 0.129382D+14 13.111873 30.191204 Vib (Bot) 0.217058D-69 -69.663424 -160.405962 Vib (Bot) 1 0.948248D+00 -0.023078 -0.053140 Vib (Bot) 2 0.451449D+00 -0.345391 -0.795293 Vib (Bot) 3 0.419090D+00 -0.377693 -0.869669 Vib (Bot) 4 0.415494D+00 -0.381435 -0.878286 Vib (Bot) 5 0.331565D+00 -0.479431 -1.103931 Vib (Bot) 6 0.303384D+00 -0.518007 -1.192755 Vib (Bot) 7 0.266496D+00 -0.574309 -1.322396 Vib (V=0) 0.345053D+01 0.537885 1.238527 Vib (V=0) 1 0.157200D+01 0.196451 0.452346 Vib (V=0) 2 0.117365D+01 0.069539 0.160120 Vib (V=0) 3 0.115241D+01 0.061606 0.141854 Vib (V=0) 4 0.115010D+01 0.060737 0.139853 Vib (V=0) 5 0.109995D+01 0.041371 0.095261 Vib (V=0) 6 0.108484D+01 0.035367 0.081436 Vib (V=0) 7 0.106659D+01 0.027996 0.064463 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128289D+06 5.108191 11.762043 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014447 -0.000167399 0.000104716 2 6 0.000012340 0.000109331 -0.000047446 3 6 -0.000088098 0.000100776 -0.000079751 4 6 -0.000046380 0.000042894 -0.000029639 5 6 0.000038335 0.000136623 -0.000064516 6 6 0.000045029 -0.000216036 0.000129980 7 1 0.000024054 -0.000030712 0.000019121 8 1 0.000009654 -0.000016413 0.000034085 9 1 -0.000027752 -0.000014710 -0.000020991 10 1 -0.000043180 0.000006102 -0.000020280 11 1 0.000000452 -0.000010196 0.000015452 12 1 -0.000021920 -0.000004609 0.000002604 13 1 0.000042820 0.000007012 -0.000028351 14 1 0.000043117 0.000016821 0.000003228 15 1 -0.000023186 0.000023428 -0.000005920 16 1 0.000020268 0.000017089 -0.000012292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216036 RMS 0.000062485 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000245952 RMS 0.000046934 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 6354317 trying DSYEV. Eigenvalues --- -0.27713 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02538 0.02691 0.02835 0.02949 Eigenvalues --- 0.03103 0.03643 0.03929 0.04884 0.05161 Eigenvalues --- 0.05728 0.07222 0.07926 0.08185 0.08290 Eigenvalues --- 0.08512 0.08843 0.09574 0.14243 0.14942 Eigenvalues --- 0.15550 0.16612 0.29214 0.38967 0.39052 Eigenvalues --- 0.39058 0.39121 0.39256 0.39438 0.39647 Eigenvalues --- 0.39760 0.39763 0.39920 0.46501 0.47695 Eigenvalues --- 0.53283 0.59833 Eigenvectors required to have negative eigenvalues: A1 A10 A16 A25 R10 1 -0.25439 0.25437 -0.25435 0.25435 -0.24282 R13 R1 R5 A2 A11 1 0.24273 -0.24265 0.24259 0.15556 -0.15542 Angle between quadratic step and forces= 74.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039222 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62520 0.00025 0.00000 0.00014 0.00014 2.62534 R2 5.94646 -0.00003 0.00000 -0.00012 -0.00012 5.94634 R3 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R4 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R5 2.62502 0.00012 0.00000 0.00032 0.00032 2.62534 R6 2.03303 0.00000 0.00000 0.00003 0.00003 2.03306 R7 5.94612 -0.00001 0.00000 0.00022 0.00022 5.94634 R8 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R9 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R10 2.62561 -0.00003 0.00000 -0.00027 -0.00027 2.62534 R11 2.03000 0.00002 0.00000 0.00002 0.00002 2.03002 R12 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R13 2.62556 -0.00023 0.00000 -0.00022 -0.00022 2.62534 R14 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R15 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 1.00802 0.00001 0.00000 -0.00024 -0.00024 1.00778 A2 2.07677 0.00001 0.00000 0.00030 0.00030 2.07708 A3 2.07458 0.00000 0.00000 0.00016 0.00016 2.07474 A4 2.45489 -0.00003 0.00000 -0.00056 -0.00056 2.45433 A5 1.69419 0.00003 0.00000 0.00019 0.00019 1.69437 A6 1.98652 -0.00001 0.00000 -0.00001 -0.00001 1.98651 A7 2.10283 0.00006 0.00000 0.00031 0.00031 2.10314 A8 2.06324 -0.00006 0.00000 -0.00041 -0.00041 2.06283 A9 2.06289 0.00000 0.00000 -0.00007 -0.00007 2.06283 A10 1.00781 -0.00010 0.00000 -0.00003 -0.00003 1.00778 A11 2.07675 0.00009 0.00000 0.00032 0.00032 2.07707 A12 2.07469 -0.00001 0.00000 0.00005 0.00005 2.07474 A13 2.45448 0.00002 0.00000 -0.00015 -0.00015 2.45433 A14 1.69422 0.00002 0.00000 0.00015 0.00015 1.69437 A15 1.98676 -0.00004 0.00000 -0.00025 -0.00025 1.98651 A16 1.00790 0.00005 0.00000 -0.00012 -0.00012 1.00778 A17 1.69498 -0.00002 0.00000 -0.00061 -0.00061 1.69437 A18 2.45415 -0.00001 0.00000 0.00018 0.00018 2.45433 A19 2.07472 0.00002 0.00000 0.00003 0.00003 2.07474 A20 2.07700 -0.00005 0.00000 0.00008 0.00008 2.07708 A21 1.98625 0.00002 0.00000 0.00026 0.00026 1.98651 A22 2.10353 -0.00005 0.00000 -0.00038 -0.00038 2.10314 A23 2.06274 0.00001 0.00000 0.00008 0.00008 2.06283 A24 2.06261 0.00004 0.00000 0.00022 0.00022 2.06283 A25 1.00758 -0.00004 0.00000 0.00020 0.00020 1.00778 A26 1.69466 -0.00002 0.00000 -0.00028 -0.00028 1.69437 A27 2.45396 0.00003 0.00000 0.00037 0.00037 2.45433 A28 2.07477 0.00001 0.00000 -0.00003 -0.00003 2.07474 A29 2.07709 0.00002 0.00000 -0.00001 -0.00001 2.07708 A30 1.98660 -0.00001 0.00000 -0.00009 -0.00009 1.98651 D1 0.76312 0.00004 0.00000 0.00004 0.00004 0.76316 D2 -2.02452 0.00003 0.00000 0.00056 0.00056 -2.02396 D3 3.10345 0.00001 0.00000 -0.00077 -0.00077 3.10268 D4 0.31581 0.00000 0.00000 -0.00025 -0.00025 0.31556 D5 -0.62510 0.00000 0.00000 0.00007 0.00007 -0.62503 D6 2.87044 -0.00001 0.00000 0.00059 0.00059 2.87103 D7 3.14141 0.00003 0.00000 0.00018 0.00018 -3.14159 D8 1.05057 0.00000 0.00000 0.00007 0.00007 1.05064 D9 -1.43574 0.00000 0.00000 0.00022 0.00022 -1.43552 D10 1.43582 0.00000 0.00000 -0.00030 -0.00030 1.43552 D11 -0.65502 -0.00003 0.00000 -0.00041 -0.00041 -0.65543 D12 -3.14133 -0.00003 0.00000 -0.00026 -0.00026 -3.14159 D13 -1.05095 0.00001 0.00000 0.00031 0.00031 -1.05064 D14 3.14139 -0.00001 0.00000 0.00020 0.00020 -3.14159 D15 0.65509 -0.00001 0.00000 0.00035 0.00035 0.65543 D16 -0.76287 0.00000 0.00000 -0.00029 -0.00029 -0.76316 D17 -3.10268 0.00002 0.00000 0.00000 0.00000 -3.10268 D18 0.62517 -0.00004 0.00000 -0.00014 -0.00014 0.62503 D19 2.02484 0.00000 0.00000 -0.00088 -0.00088 2.02396 D20 -0.31497 0.00002 0.00000 -0.00059 -0.00059 -0.31556 D21 -2.87030 -0.00004 0.00000 -0.00073 -0.00073 -2.87103 D22 -3.14102 -0.00003 0.00000 -0.00057 -0.00057 3.14159 D23 -1.05052 -0.00001 0.00000 -0.00011 -0.00011 -1.05064 D24 1.43600 -0.00001 0.00000 -0.00048 -0.00048 1.43552 D25 -1.43552 -0.00002 0.00000 0.00000 0.00000 -1.43552 D26 0.65498 0.00001 0.00000 0.00045 0.00045 0.65543 D27 3.14150 0.00000 0.00000 0.00009 0.00009 3.14159 D28 1.05118 -0.00003 0.00000 -0.00054 -0.00054 1.05064 D29 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D30 -0.65499 -0.00001 0.00000 -0.00045 -0.00045 -0.65543 D31 0.76316 0.00000 0.00000 0.00000 0.00000 0.76316 D32 -2.02418 0.00001 0.00000 0.00022 0.00022 -2.02396 D33 -0.62596 0.00000 0.00000 0.00093 0.00093 -0.62503 D34 2.86989 0.00002 0.00000 0.00115 0.00115 2.87104 D35 3.10251 0.00001 0.00000 0.00017 0.00017 3.10268 D36 0.31517 0.00003 0.00000 0.00039 0.00039 0.31556 D37 -0.76286 0.00005 0.00000 -0.00030 -0.00030 -0.76316 D38 0.62556 -0.00001 0.00000 -0.00053 -0.00053 0.62503 D39 -3.10190 0.00002 0.00000 -0.00079 -0.00079 -3.10268 D40 2.02451 0.00002 0.00000 -0.00055 -0.00055 2.02396 D41 -2.87026 -0.00004 0.00000 -0.00078 -0.00078 -2.87103 D42 -0.31453 0.00000 0.00000 -0.00103 -0.00103 -0.31556 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001129 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-2.049116D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0002 ! ! R2 R(1,6) 3.1467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3891 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0758 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1465 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3894 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3894 -DE/DX = -0.0002 ! ! R14 R(5,9) 1.0759 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7556 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9903 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8648 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6548 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0698 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8191 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4833 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 118.2147 -DE/DX = -0.0001 ! ! A9 A(3,2,8) 118.1951 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7432 -DE/DX = -0.0001 ! ! A11 A(2,3,13) 118.9893 -DE/DX = 0.0001 ! ! A12 A(2,3,14) 118.8711 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6314 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0717 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8331 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7483 -DE/DX = 0.0001 ! ! A17 A(3,4,15) 97.1152 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6127 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8725 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0033 -DE/DX = -0.0001 ! ! A21 A(15,4,16) 113.8036 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.5232 -DE/DX = -0.0001 ! ! A23 A(4,5,9) 118.1865 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.179 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7301 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0966 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6014 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8756 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0082 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8237 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7236 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9965 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.8147 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0946 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8158 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4641 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -180.0105 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.193 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2619 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2665 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.53 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -179.9849 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2149 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.0114 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5337 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7091 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7706 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8198 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 116.0149 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0467 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4562 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0327 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.1906 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2766 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2491 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5275 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 179.9948 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2281 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0048 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.528 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7256 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.977 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8649 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4324 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7609 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0582 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7084 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8422 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7256 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9958 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4536 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 14:55:16 2016.