Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12172. 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 02-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,11=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=1,11=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=1,11=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 1.74986 -1.05302 2.36031 C 1.14018 -1.14857 1.15378 C 0.6183 0.11913 0.45222 C -0.60411 -0.23938 -0.41309 C -0.69688 -1.75063 -0.13184 C -1.90004 -2.37342 -0.16493 H 2.11246 -1.93383 2.84776 H 1.02141 -2.10481 0.6886 H 0.18862 -2.30893 0.08971 H -2.78555 -1.81512 -0.38648 H -1.9645 -3.42345 0.03049 H 1.86863 -0.09678 2.82549 H 1.38856 0.52545 -0.16948 H 0.33479 0.84272 1.18771 H -1.48349 0.27895 -0.09227 H -0.42972 -0.03832 -1.44946 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6183 -0.11913 -0.45222 C -1.14018 1.14857 -1.15378 C -1.74986 1.05302 -2.36031 C 1.90004 2.37342 0.16493 C 0.69688 1.75063 0.13184 C 0.60411 0.23938 0.41309 H -1.38856 -0.52545 0.16948 H -1.02141 2.10481 -0.6886 H -0.18862 2.30893 -0.08971 H 1.48349 -0.27895 0.09227 H 0.42972 0.03832 1.44946 H -0.33479 -0.84272 -1.18771 H -2.11246 1.93383 -2.84776 H -1.86863 0.09678 -2.82549 H 2.78555 1.81512 0.38648 H 1.9645 3.42345 -0.03049 Iteration 1 RMS(Cart)= 0.14236100 RMS(Int)= 0.92948346 Iteration 2 RMS(Cart)= 0.08572767 RMS(Int)= 0.91947839 Iteration 3 RMS(Cart)= 0.06772160 RMS(Int)= 0.91049276 Iteration 4 RMS(Cart)= 0.06026422 RMS(Int)= 0.90345671 Iteration 5 RMS(Cart)= 0.05496686 RMS(Int)= 0.89811306 Iteration 6 RMS(Cart)= 0.05131781 RMS(Int)= 0.89487033 Iteration 7 RMS(Cart)= 0.04858935 RMS(Int)= 0.89374312 Iteration 8 RMS(Cart)= 0.04572712 RMS(Int)= 0.89462653 Iteration 9 RMS(Cart)= 0.04131383 RMS(Int)= 0.89731717 Iteration 10 RMS(Cart)= 0.03704473 RMS(Int)= 0.90137271 Iteration 11 RMS(Cart)= 0.03387837 RMS(Int)= 0.90554022 Iteration 12 RMS(Cart)= 0.03084638 RMS(Int)= 0.90964752 Iteration 13 RMS(Cart)= 0.00624616 RMS(Int)= 0.91252674 Iteration 14 RMS(Cart)= 0.00241002 RMS(Int)= 0.91365949 Iteration 15 RMS(Cart)= 0.00095237 RMS(Int)= 0.91409637 Iteration 16 RMS(Cart)= 0.00040288 RMS(Int)= 0.91426409 Iteration 17 RMS(Cart)= 0.00018998 RMS(Int)= 0.91432843 Iteration 18 RMS(Cart)= 0.00010129 RMS(Int)= 0.91435315 Iteration 19 RMS(Cart)= 0.00005893 RMS(Int)= 0.91436270 Iteration 20 RMS(Cart)= 0.00003579 RMS(Int)= 0.91436642 Iteration 21 RMS(Cart)= 0.00002209 RMS(Int)= 0.91436789 Iteration 22 RMS(Cart)= 0.00001371 RMS(Int)= 0.91436849 Iteration 23 RMS(Cart)= 0.00000852 RMS(Int)= 0.91436874 Iteration 24 RMS(Cart)= 0.00000529 RMS(Int)= 0.91436885 Iteration 25 RMS(Cart)= 0.00000329 RMS(Int)= 0.91436890 Iteration 26 RMS(Cart)= 0.00000204 RMS(Int)= 0.91436892 Iteration 27 RMS(Cart)= 0.00000127 RMS(Int)= 0.91436894 Iteration 28 RMS(Cart)= 0.00000078 RMS(Int)= 0.91436894 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.91436895 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.91436895 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.91436895 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.91436895 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91436895 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.91436895 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91436895 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91436895 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91436895 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5610 2.7151 0.1746 0.1542 0.8830 2 8.7505 5.8645 -2.9202 -2.8860 0.9883 3 2.0220 2.0220 0.0000 0.0000 4 2.0220 2.0220 0.0000 0.0000 5 2.9102 2.7390 -0.1746 -0.1712 0.9803 6 2.0220 2.0220 0.0000 0.0000 7 2.9102 5.7961 2.9202 2.8859 0.9883 8 2.0220 2.0220 0.0000 0.0000 9 2.0220 2.0220 0.0000 0.0000 10 2.9102 2.7562 -0.1746 -0.1540 0.8819 11 2.0220 2.0220 0.0000 0.0000 12 2.0220 2.0220 0.0000 0.0000 13 2.5610 2.7309 0.1746 0.1699 0.9733 14 2.0220 2.0220 0.0000 0.0000 15 2.0220 2.0220 0.0000 0.0000 16 2.0220 2.0220 0.0000 0.0000 17 0.5351 1.2089 0.6878 0.6738 0.9797 18 2.0944 2.1151 -0.0919 0.0207 -0.2250 19 2.0944 1.9996 -0.0919 -0.0948 1.0317 20 1.8554 1.7668 0.0276 -0.0887 -3.2126 21 2.1888 2.1788 -0.1391 -0.0100 0.0722 22 2.0944 2.0416 -0.0919 -0.0528 0.5746 23 2.0944 2.0776 0.0000 -0.0168 24 2.0944 2.1032 0.0000 0.0088 25 2.0944 2.1024 0.0000 0.0080 26 1.9106 1.2284 -0.6878 -0.6823 0.9920 27 1.9106 2.1163 0.0919 0.2057 2.2383 28 1.9106 1.9913 0.0919 0.0807 0.8780 29 1.9106 1.9528 -0.0276 0.0422 -1.5284 30 1.9106 1.9826 0.1391 0.0719 0.5173 31 1.9106 2.0368 0.0919 0.1261 1.3728 32 1.7453 1.1954 -0.5898 -0.5500 0.9325 33 1.9510 2.0338 0.1420 0.0828 0.5829 34 1.9510 1.9304 -0.0752 -0.0206 0.2744 35 1.9510 1.9929 0.0717 0.0419 0.5846 36 1.9510 2.1274 0.0717 0.1764 2.4607 37 1.9106 2.0269 0.0919 0.1163 1.2653 38 2.0944 2.0847 0.0000 -0.0097 39 2.0944 2.0973 0.0000 0.0029 40 2.0944 2.1006 0.0000 0.0062 41 0.5658 1.1811 0.5898 0.6153 1.0433 42 2.2350 2.2276 -0.1420 -0.0074 0.0519 43 1.8005 1.7471 0.0752 -0.0534 -0.7097 44 2.0944 2.0005 -0.0717 -0.0939 1.3095 45 2.0944 2.1243 -0.0717 0.0299 -0.4176 46 2.0944 2.0325 -0.0919 -0.0619 0.6740 47 1.9157 2.2505 0.3512 0.3348 0.9535 48 -1.2259 -0.8993 0.3512 0.3266 0.9300 49 3.1416 -2.4476 -2.3562 -5.5892 2.3721 50 0.0000 0.6857 0.7854 0.6857 0.8731 51 0.0000 0.1579 0.2618 0.1579 0.6030 52 3.1416 -2.9920 -2.8798 -6.1336 2.1299 53 -0.0742 -0.0287 0.0371 0.0455 1.2265 54 -1.5967 -1.8543 -0.2352 -0.2575 1.0948 55 2.1271 2.0704 -0.0300 -0.0567 1.8934 56 -2.2014 -2.1108 0.0535 0.0906 1.6935 57 2.5593 2.3468 -0.2189 -0.2125 0.9709 58 0.0000 -0.0117 -0.0136 -0.0117 0.8587 59 1.5004 1.8240 0.2970 0.3236 1.0896 60 -0.0222 -0.0016 0.0247 0.0206 0.8341 61 -2.5815 -2.3601 0.2300 0.2214 0.9628 62 -2.6180 -2.2573 0.3512 0.3607 1.0272 63 1.5708 2.2059 -2.3562 0.6351 -0.2696 64 -0.5236 -0.3754 0.2618 0.1482 0.5659 65 0.5236 0.8926 0.3512 0.3690 1.0507 66 -1.5708 -0.9274 0.7854 0.6434 0.8192 67 2.6180 2.7744 -2.8798 0.1564 -0.0543 68 0.0000 0.0249 0.0371 0.0249 0.6700 69 2.0672 1.8956 -0.2352 -0.1716 0.7296 70 -2.0672 -2.0223 -0.0300 0.0450 -1.5011 71 2.0944 2.0629 0.0535 -0.0315 -0.5895 72 -2.1216 -2.3496 -0.2189 -0.2280 1.0418 73 0.0272 0.0157 -0.0136 -0.0114 0.8414 74 -2.0944 -1.8687 0.2970 0.2257 0.7597 75 -0.0272 0.0020 0.0247 0.0292 1.1822 76 2.1216 2.3673 0.2300 0.2457 1.0687 77 2.6180 2.3256 -0.3076 -0.2924 0.9504 78 -0.5236 -0.8537 -0.3076 -0.3301 1.0731 79 0.5508 0.3981 -0.2754 -0.1527 0.5545 80 -2.5908 -2.7813 2.8662 -0.1904 -0.0664 81 -1.5980 -2.1852 2.3698 -0.5872 -0.2478 82 1.5436 0.9187 -0.7718 -0.6250 0.8097 83 -2.0027 -2.3174 -0.3076 -0.3147 1.0229 84 0.0000 -0.1787 -0.2754 -0.1787 0.6487 85 -3.1416 2.4259 2.3698 5.5675 2.3494 86 1.1388 0.8620 -0.3076 -0.2769 0.9000 87 -3.1416 3.0007 2.8662 6.1423 2.1430 88 0.0000 -0.6779 -0.7718 -0.6779 0.8783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4368 1.3552 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 3.1034 4.6306 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.4494 1.54 1.3552 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 3.0672 1.54 4.6306 estimate D2E/DX2 ! ! R8 R(3,13) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R9 R(3,14) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.4585 1.54 1.3552 estimate D2E/DX2 ! ! R11 R(4,15) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R12 R(4,16) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.4451 1.3552 1.54 estimate D2E/DX2 ! ! R14 R(5,9) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R15 R(6,10) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R16 R(6,11) 1.07 1.07 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 69.2637 30.6576 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.1842 120.0 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 114.569 120.0 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.2292 106.3089 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,12) 124.8341 125.4093 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.9751 120.0 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.0357 120.0 120.0 estimate D2E/DX2 ! ! A8 A(1,2,8) 120.5024 120.0 120.0 estimate D2E/DX2 ! ! A9 A(3,2,8) 120.4601 120.0 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 70.3808 109.4712 30.6576 estimate D2E/DX2 ! ! A11 A(2,3,13) 121.2544 109.4712 120.0 estimate D2E/DX2 ! ! A12 A(2,3,14) 114.0934 109.4712 120.0 estimate D2E/DX2 ! ! A13 A(4,3,13) 111.8879 109.4712 106.3089 estimate D2E/DX2 ! ! A14 A(4,3,14) 113.5936 109.4712 125.4093 estimate D2E/DX2 ! ! A15 A(13,3,14) 116.6984 109.4712 120.0 estimate D2E/DX2 ! ! A16 A(3,4,5) 68.4899 100.0 32.4188 estimate D2E/DX2 ! ! A17 A(3,4,15) 116.5266 111.7843 128.0568 estimate D2E/DX2 ! ! A18 A(3,4,16) 110.6013 111.7843 103.1622 estimate D2E/DX2 ! ! A19 A(5,4,15) 114.1859 111.7843 120.0 estimate D2E/DX2 ! ! A20 A(5,4,16) 121.8925 111.7843 120.0 estimate D2E/DX2 ! ! A21 A(15,4,16) 116.1323 109.4712 120.0 estimate D2E/DX2 ! ! A22 A(4,5,6) 119.4426 120.0 120.0 estimate D2E/DX2 ! ! A23 A(4,5,9) 120.1656 120.0 120.0 estimate D2E/DX2 ! ! A24 A(6,5,9) 120.3562 120.0 120.0 estimate D2E/DX2 ! ! A25 A(1,6,5) 67.6718 32.4188 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 127.6342 128.0568 111.7843 estimate D2E/DX2 ! ! A27 A(1,6,11) 100.1025 103.1622 111.7843 estimate D2E/DX2 ! ! A28 A(5,6,10) 114.6208 120.0 111.7843 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.7156 120.0 111.7843 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.4518 120.0 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 128.9452 109.7605 150.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -51.5288 -70.2394 -30.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -140.2383 179.9998 -90.0 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 39.2877 -0.0002 90.0 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 9.0454 -0.0001 30.0 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -171.4286 179.9999 -150.0 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.6446 -4.2526 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -106.2428 -91.4866 -118.4433 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 118.6262 121.8755 118.4433 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.9392 -126.1281 -120.0 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 134.4626 146.638 121.5567 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.6684 0.0 -1.5567 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 104.5072 85.964 120.0 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.091 -1.2699 1.5567 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -135.222 -147.9079 -121.5567 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -129.3333 -150.0 -109.7605 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 126.3896 90.0 -179.9998 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -21.5111 -30.0 0.0001 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 51.1405 30.0 70.2394 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -53.1366 -90.0 0.0002 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 158.9627 150.0 -179.9999 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 1.4247 0.0 4.2526 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 108.6096 118.4433 91.4866 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -115.8674 -118.4433 -121.8755 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.1938 120.0 126.1281 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -134.6212 -121.5567 -146.638 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.9018 1.5567 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -107.0708 -120.0 -85.964 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.1141 -1.5567 1.2699 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 135.6371 121.5567 147.9079 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 133.2478 150.0 114.7487 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -48.9137 -30.0 -65.2513 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 22.8074 31.5567 -0.0001 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -159.3542 -148.4433 179.9999 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -125.2033 -91.5567 179.9998 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 52.6352 88.4433 -0.0002 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -132.7777 -114.7487 -150.0 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -10.2361 0.0001 -31.5567 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 138.9928 -179.9998 91.5567 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 49.3881 65.2513 30.0 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 171.9296 -179.9999 148.4433 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -38.8415 0.0002 -88.4433 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 0.966084 -1.435783 2.260308 2 6 0 1.075745 -0.963480 0.907801 3 6 0 1.357515 0.438760 0.672997 4 6 0 -1.071970 -0.416427 -0.992449 5 6 0 -0.565750 -1.517360 -0.180701 6 6 0 -1.492123 -2.319814 0.585006 7 1 0 1.371337 -2.382393 2.551167 8 1 0 0.958757 -1.638303 0.085714 9 1 0 0.478809 -1.749301 -0.180606 10 1 0 -2.487702 -1.930334 0.630016 11 1 0 -1.392759 -3.383046 0.652582 12 1 0 0.955051 -0.664145 3.001492 13 1 0 2.176386 0.744726 0.055959 14 1 0 1.109912 1.077629 1.494849 15 1 0 -2.023210 -0.040972 -0.677686 16 1 0 -0.857558 -0.339789 -2.037941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436791 0.000000 3 C 2.487305 1.449416 0.000000 4 C 3.971546 2.919400 3.067157 0.000000 5 C 2.883000 2.046003 2.873005 1.458509 0.000000 6 C 3.103373 2.921949 3.967104 2.507544 1.445132 7 H 1.070000 2.191196 3.389192 4.732017 3.458857 8 H 2.184016 1.070000 2.195018 2.603703 1.552329 9 H 2.508743 1.469176 2.507664 2.200127 1.070000 10 H 3.851113 3.702720 4.516653 2.632225 2.126432 11 H 3.455540 3.465970 4.708570 3.407324 2.204333 12 H 1.070000 2.118421 2.607732 4.485726 3.628658 13 H 3.328453 2.203409 1.070000 3.605447 3.562633 14 H 2.631321 2.124127 1.070000 3.630352 3.514154 15 H 4.417372 3.601155 3.672028 1.070000 2.133285 16 H 4.796021 3.578275 3.586346 1.070000 2.218371 6 7 8 9 10 6 C 0.000000 7 H 3.474061 0.000000 8 H 2.592404 2.608131 0.000000 9 H 2.190027 2.942787 0.559997 0.000000 10 H 1.070000 4.334439 3.501375 3.080596 0.000000 11 H 1.070000 3.499451 2.982464 2.620323 1.819280 12 H 3.816975 1.824407 3.074208 3.395602 4.368029 13 H 4.809288 4.080814 2.676254 3.026203 5.407329 14 H 4.375045 3.627107 3.063461 3.346188 4.768502 15 H 2.658866 5.237432 3.467906 3.070110 2.344254 16 H 3.347092 5.495464 3.081405 2.687433 3.507877 11 12 13 14 15 11 H 0.000000 12 H 4.292087 0.000000 13 H 5.489376 3.486078 0.000000 14 H 5.183666 2.308188 1.821701 0.000000 15 H 3.651922 4.774383 4.334993 3.973365 0.000000 16 H 4.097165 5.365319 3.842579 4.284929 1.816131 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 -1.549540 1.233230 0.185881 2 6 0 -1.036909 0.007803 -0.361756 3 6 0 -1.523615 -1.253805 0.160038 4 6 0 1.543525 -1.257732 0.150767 5 6 0 1.008896 0.009941 -0.333409 6 6 0 1.553754 1.249710 0.171080 7 1 0 -1.765361 2.072837 -0.441321 8 1 0 -0.312052 0.025895 -1.148619 9 1 0 0.243871 0.020217 -1.081427 10 1 0 2.211706 1.139734 1.007683 11 1 0 1.733942 2.087126 -0.470143 12 1 0 -2.155928 1.111019 1.058955 13 1 0 -1.925424 -2.004571 -0.487883 14 1 0 -1.948835 -1.186444 1.139605 15 1 0 2.024367 -1.195013 1.104579 16 1 0 1.917044 -2.005677 -0.517036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6172024 2.7606563 1.8873976 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 218.1482267000 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= 2.97D-03 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=4723301. 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) = -231.112831499 A.U. after 17 cycles NFock= 17 Conv=0.56D-08 -V/T= 1.9998 ********************************************************************** 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 -- -11.19203 -11.18608 -11.18432 -11.18088 -11.18019 Alpha occ. eigenvalues -- -11.17968 -1.15859 -1.02754 -0.94079 -0.90748 Alpha occ. eigenvalues -- -0.89039 -0.71036 -0.67645 -0.61932 -0.59183 Alpha occ. eigenvalues -- -0.58232 -0.56791 -0.54635 -0.53128 -0.44538 Alpha occ. eigenvalues -- -0.37283 -0.30259 -0.20564 Alpha virt. eigenvalues -- 0.02232 0.10219 0.26228 0.27127 0.28857 Alpha virt. eigenvalues -- 0.31837 0.33089 0.35457 0.36304 0.36912 Alpha virt. eigenvalues -- 0.37363 0.39961 0.50926 0.51236 0.51771 Alpha virt. eigenvalues -- 0.59156 0.64733 0.75747 0.85903 0.92457 Alpha virt. eigenvalues -- 0.95879 0.96477 0.99088 1.01325 1.02937 Alpha virt. eigenvalues -- 1.06037 1.06250 1.07937 1.09595 1.13267 Alpha virt. eigenvalues -- 1.19586 1.21727 1.22659 1.24337 1.31220 Alpha virt. eigenvalues -- 1.33961 1.35543 1.36104 1.37983 1.40330 Alpha virt. eigenvalues -- 1.41165 1.56525 1.59229 1.60791 1.67122 Alpha virt. eigenvalues -- 1.84762 1.86863 1.94610 1.98348 2.02580 Alpha virt. eigenvalues -- 2.56608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269592 0.464523 -0.091512 -0.000351 -0.010334 0.009913 2 C 0.464523 5.918837 0.421037 -0.007272 -0.482971 -0.007296 3 C -0.091512 0.421037 5.299645 0.046215 -0.010687 -0.000263 4 C -0.000351 -0.007272 0.046215 5.293253 0.429722 -0.087408 5 C -0.010334 -0.482971 -0.010687 0.429722 5.880366 0.471765 6 C 0.009913 -0.007296 -0.000263 -0.087408 0.471765 5.277839 7 H 0.385630 -0.045512 0.002481 -0.000017 0.001075 0.000502 8 H -0.050746 0.420726 -0.048478 0.015581 -0.189757 0.017682 9 H 0.011485 -0.156362 0.007934 -0.061426 0.424147 -0.063577 10 H 0.000244 -0.000056 0.000005 -0.000730 -0.058682 0.388802 11 H 0.000651 0.000887 -0.000017 0.002374 -0.042944 0.384696 12 H 0.392782 -0.059753 -0.000729 0.000025 -0.000160 0.000357 13 H 0.001513 -0.045172 0.388082 0.000003 0.000562 -0.000008 14 H 0.000216 -0.061248 0.391361 0.000047 -0.000345 0.000049 15 H 0.000020 -0.000217 -0.000107 0.386393 -0.059513 0.000132 16 H -0.000006 0.000439 0.000046 0.385801 -0.042065 0.001395 7 8 9 10 11 12 1 C 0.385630 -0.050746 0.011485 0.000244 0.000651 0.392782 2 C -0.045512 0.420726 -0.156362 -0.000056 0.000887 -0.059753 3 C 0.002481 -0.048478 0.007934 0.000005 -0.000017 -0.000729 4 C -0.000017 0.015581 -0.061426 -0.000730 0.002374 0.000025 5 C 0.001075 -0.189757 0.424147 -0.058682 -0.042944 -0.000160 6 C 0.000502 0.017682 -0.063577 0.388802 0.384696 0.000357 7 H 0.459207 -0.001072 0.000434 0.000009 0.000012 -0.024585 8 H -0.001072 0.678074 -0.144342 -0.000967 0.000658 0.003376 9 H 0.000434 -0.144342 0.763522 0.003873 -0.001601 -0.000986 10 H 0.000009 -0.000967 0.003873 0.479770 -0.025938 -0.000028 11 H 0.000012 0.000658 -0.001601 -0.025938 0.460447 0.000009 12 H -0.024585 0.003376 -0.000986 -0.000028 0.000009 0.473016 13 H -0.000071 -0.001645 0.000373 0.000000 0.000000 0.000003 14 H 0.000023 0.003510 -0.001064 -0.000007 0.000001 0.002914 15 H 0.000001 -0.000999 0.003939 0.003172 0.000001 -0.000007 16 H 0.000000 0.000479 -0.001948 -0.000016 -0.000065 0.000000 13 14 15 16 1 C 0.001513 0.000216 0.000020 -0.000006 2 C -0.045172 -0.061248 -0.000217 0.000439 3 C 0.388082 0.391361 -0.000107 0.000046 4 C 0.000003 0.000047 0.386393 0.385801 5 C 0.000562 -0.000345 -0.059513 -0.042065 6 C -0.000008 0.000049 0.000132 0.001395 7 H -0.000071 0.000023 0.000001 0.000000 8 H -0.001645 0.003510 -0.000999 0.000479 9 H 0.000373 -0.001064 0.003939 -0.001948 10 H 0.000000 -0.000007 0.003172 -0.000016 11 H 0.000000 0.000001 0.000001 -0.000065 12 H 0.000003 0.002914 -0.000007 0.000000 13 H 0.457463 -0.024701 0.000007 -0.000017 14 H -0.024701 0.476761 -0.000076 0.000008 15 H 0.000007 -0.000076 0.479352 -0.025856 16 H -0.000017 0.000008 -0.025856 0.456073 Mulliken charges: 1 1 C -0.383620 2 C -0.360592 3 C -0.405013 4 C -0.402208 5 C -0.310181 6 C -0.394579 7 H 0.221882 8 H 0.297921 9 H 0.215600 10 H 0.210549 11 H 0.220828 12 H 0.213767 13 H 0.223608 14 H 0.212551 15 H 0.213756 16 H 0.225732 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052029 2 C -0.062671 3 C 0.031145 4 C 0.037280 5 C -0.094581 6 C 0.036797 Electronic spatial extent (au): = 694.9160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0909 Y= 0.2649 Z= -0.7869 Tot= 0.8353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4963 YY= -38.9680 ZZ= -38.5359 XY= -0.2081 XZ= -0.0460 YZ= -0.1276 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1704 YY= -0.3013 ZZ= 0.1308 XY= -0.2081 XZ= -0.0460 YZ= -0.1276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1962 YYY= 3.1506 ZZZ= 0.0384 XYY= 0.2778 XXY= -1.1646 XXZ= 8.0160 XZZ= -0.1992 YZZ= -0.6005 YYZ= -7.0921 XYZ= -0.0208 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -563.2419 YYYY= -333.3146 ZZZZ= -81.5946 XXXY= -1.0116 XXXZ= 0.3968 YYYX= -0.5119 YYYZ= -1.0459 ZZZX= -0.5670 ZZZY= -0.8068 XXYY= -121.8047 XXZZ= -98.6625 YYZZ= -68.8967 XXYZ= 2.0737 YYXZ= -0.3906 ZZXY= -0.1855 N-N= 2.181482267000D+02 E-N=-9.733183438097D+02 KE= 2.311566534916D+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 0.013557214 0.031565490 -0.074264041 2 6 0.140498959 0.080525395 0.160043939 3 6 -0.032125466 -0.057014301 0.008038546 4 6 0.024135529 -0.041035232 0.055364690 5 6 -0.216628754 -0.041989358 -0.079539978 6 6 0.046423277 0.051673885 -0.053906932 7 1 -0.017952608 -0.010312445 -0.003005451 8 1 0.429266616 0.085502842 0.220493251 9 1 -0.392939591 -0.119570494 -0.250020664 10 1 -0.004757293 -0.001182562 0.006830246 11 1 0.012676364 0.000724340 0.017604040 12 1 -0.005006193 -0.001598864 0.006278642 13 1 -0.009504578 -0.000938948 -0.014582785 14 1 -0.002490172 0.007223751 -0.001837304 15 1 -0.001747686 0.008615107 -0.000593786 16 1 0.016594383 0.007811393 0.003097588 ------------------------------------------------------------------- Cartesian Forces: Max 0.429266616 RMS 0.112194418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.367615848 RMS 0.134110960 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 --- 0.00589 0.01192 0.01404 0.01518 0.01623 Eigenvalues --- 0.02348 0.02623 0.03122 0.03272 0.03351 Eigenvalues --- 0.03376 0.03603 0.03872 0.05117 0.06049 Eigenvalues --- 0.07957 0.08190 0.08430 0.09350 0.09578 Eigenvalues --- 0.10019 0.10505 0.10783 0.15792 0.15985 Eigenvalues --- 0.15999 0.16850 0.21664 0.35626 0.36981 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37893 0.391861000.000001000.000001000.00000 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: D14 D11 D15 D12 D29 1 0.24552 0.23739 0.23656 0.22843 0.22749 D26 D30 D27 D8 D13 1 0.21866 0.21853 0.20970 0.20897 0.20599 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03786 -0.03786 0.02088 0.03272 2 R2 -0.58755 0.58755 0.00287 0.01192 3 R3 0.00000 0.00000 -0.11447 0.01404 4 R4 0.00000 0.00000 0.14593 0.01518 5 R5 -0.03781 0.03781 0.21565 0.01623 6 R6 0.00000 0.00000 -0.16333 0.02348 7 R7 0.58755 -0.58755 0.01581 0.02623 8 R8 0.00000 0.00000 0.01649 0.03122 9 R9 0.00000 0.00000 -0.00087 0.00589 10 R10 -0.03765 0.03765 0.00442 0.03351 11 R11 0.00000 0.00000 -0.00535 0.03376 12 R12 0.00000 0.00000 -0.00787 0.03603 13 R13 0.03789 -0.03789 -0.01776 0.03872 14 R14 0.00000 0.00000 -0.01580 0.05117 15 R15 0.00000 0.00000 0.14974 0.06049 16 R16 0.00000 0.00000 0.02625 0.07957 17 A1 0.13026 -0.13026 0.03328 0.08190 18 A2 -0.00964 0.00964 -0.01515 0.08430 19 A3 -0.02284 0.02284 -0.06214 0.09350 20 A4 0.00916 -0.00916 -0.02744 0.09578 21 A5 -0.03066 0.03066 0.06106 0.10019 22 A6 -0.01785 0.01785 -0.05584 0.10505 23 A7 -0.00074 0.00074 0.15516 0.10783 24 A8 0.00028 -0.00028 0.00148 0.15792 25 A9 0.00045 -0.00045 -0.00008 0.15985 26 A10 -0.13099 0.13099 0.00664 0.15999 27 A11 0.02672 -0.02672 -0.00306 0.16850 28 A12 0.00764 -0.00764 0.38059 0.21664 29 A13 -0.01367 0.01367 -0.03834 0.35626 30 A14 0.03405 -0.03405 -0.03638 0.36981 31 A15 0.01846 -0.01846 0.00084 0.37230 32 A16 -0.11039 0.11039 0.00021 0.37230 33 A17 0.03457 -0.03457 0.00084 0.37230 34 A18 -0.02386 0.02386 -0.00024 0.37230 35 A19 0.00569 -0.00569 -0.13513 0.37230 36 A20 0.02280 -0.02280 -0.17885 0.37230 37 A21 0.01955 -0.01955 0.00008 0.37230 38 A22 -0.00025 0.00025 0.00238 0.37230 39 A23 0.00047 -0.00047 0.00004 0.37230 40 A24 -0.00025 0.00025 0.00307 0.37230 41 A25 0.11004 -0.11004 -0.07209 0.37893 42 A26 -0.03110 0.03110 -0.15377 0.39186 43 A27 0.01937 -0.01937 0.000001000.00000 44 A28 -0.01869 0.01869 0.000001000.00000 45 A29 -0.00847 0.00847 0.000001000.00000 46 A30 -0.01938 0.01938 0.000001000.00000 47 D1 0.05729 -0.05729 0.000001000.00000 48 D2 0.05696 -0.05696 0.000001000.00000 49 D3 0.15023 -0.15023 0.000001000.00000 50 D4 0.14990 -0.14990 0.000001000.00000 51 D5 0.04711 -0.04711 0.000001000.00000 52 D6 0.04678 -0.04678 0.000001000.00000 53 D7 0.00643 -0.00643 0.000001000.00000 54 D8 -0.05246 0.05246 0.000001000.00000 55 D9 -0.01361 0.01361 0.000001000.00000 56 D10 0.01771 -0.01771 0.000001000.00000 57 D11 -0.04119 0.04119 0.000001000.00000 58 D12 -0.00233 0.00233 0.000001000.00000 59 D13 0.06425 -0.06425 0.000001000.00000 60 D14 0.00536 -0.00536 0.000001000.00000 61 D15 0.04421 -0.04421 0.000001000.00000 62 D16 0.05695 -0.05695 0.000001000.00000 63 D17 0.14905 -0.14905 0.000001000.00000 64 D18 0.04678 -0.04678 0.000001000.00000 65 D19 0.05728 -0.05728 0.000001000.00000 66 D20 0.14938 -0.14938 0.000001000.00000 67 D21 0.04711 -0.04711 0.000001000.00000 68 D22 0.00725 -0.00725 0.000001000.00000 69 D23 -0.03937 0.03937 0.000001000.00000 70 D24 0.00053 -0.00053 0.000001000.00000 71 D25 0.00382 -0.00382 0.000001000.00000 72 D26 -0.04281 0.04281 0.000001000.00000 73 D27 -0.00291 0.00291 0.000001000.00000 74 D28 0.05127 -0.05127 0.000001000.00000 75 D29 0.00465 -0.00465 0.000001000.00000 76 D30 0.04454 -0.04454 0.000001000.00000 77 D31 -0.04889 0.04889 0.000001000.00000 78 D32 -0.04977 0.04977 0.000001000.00000 79 D33 -0.04965 0.04965 0.000001000.00000 80 D34 -0.05052 0.05052 0.000001000.00000 81 D35 -0.14525 0.14525 0.000001000.00000 82 D36 -0.14613 0.14613 0.000001000.00000 83 D37 -0.05020 0.05020 0.000001000.00000 84 D38 -0.05033 0.05033 0.000001000.00000 85 D39 -0.14753 0.14753 0.000001000.00000 86 D40 -0.04934 0.04934 0.000001000.00000 87 D41 -0.04947 0.04947 0.000001000.00000 88 D42 -0.14667 0.14667 0.000001000.00000 RFO step: Lambda0=4.288280393D-02 Lambda=-5.57199261D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.155 Iteration 1 RMS(Cart)= 0.04575711 RMS(Int)= 0.00305085 Iteration 2 RMS(Cart)= 0.00411329 RMS(Int)= 0.00035300 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00035300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71514 -0.18934 0.00000 -0.00312 -0.00296 2.71218 R2 5.86453 0.31838 0.00000 -0.14543 -0.14585 5.71867 R3 2.02201 0.00151 0.00000 0.00013 0.00013 2.02213 R4 2.02201 0.00325 0.00000 0.00027 0.00027 2.02228 R5 2.73900 -0.15488 0.00000 -0.02474 -0.02487 2.71413 R6 2.02201 -0.27026 0.00000 -0.02252 -0.02252 1.99949 R7 5.79609 0.29154 0.00000 0.22780 0.22821 6.02430 R8 2.02201 0.00087 0.00000 0.00007 0.00007 2.02208 R9 2.02201 0.00348 0.00000 0.00029 0.00029 2.02230 R10 2.75618 -0.16980 0.00000 -0.02631 -0.02649 2.72970 R11 2.02201 0.00440 0.00000 0.00037 0.00037 2.02237 R12 2.02201 0.00086 0.00000 0.00007 0.00007 2.02208 R13 2.73090 -0.19497 0.00000 -0.00393 -0.00383 2.72707 R14 2.02201 -0.35770 0.00000 -0.02980 -0.02980 1.99221 R15 2.02201 0.00428 0.00000 0.00036 0.00036 2.02236 R16 2.02201 0.00157 0.00000 0.00013 0.00013 2.02214 A1 1.20888 0.20447 0.00000 0.06403 0.06387 1.27274 A2 2.11506 -0.01504 0.00000 -0.00513 -0.00636 2.10870 A3 1.99961 -0.06479 0.00000 -0.01332 -0.01246 1.98714 A4 1.76678 0.04997 0.00000 0.00991 0.01064 1.77742 A5 2.17877 -0.17573 0.00000 -0.02989 -0.03048 2.14829 A6 2.04160 0.03878 0.00000 -0.00244 -0.00293 2.03867 A7 2.07757 0.33492 0.00000 0.03246 0.03266 2.11023 A8 2.10316 -0.17694 0.00000 -0.01728 -0.01739 2.08577 A9 2.10243 -0.15809 0.00000 -0.01519 -0.01529 2.08714 A10 1.22838 0.21509 0.00000 -0.01861 -0.01867 1.20971 A11 2.11629 -0.04938 0.00000 0.00312 0.00309 2.11937 A12 1.99130 -0.04105 0.00000 -0.00113 -0.00130 1.99001 A13 1.95281 0.05386 0.00000 0.00313 0.00291 1.95572 A14 1.98258 -0.17863 0.00000 -0.00939 -0.00915 1.97343 A15 2.03677 0.04170 0.00000 0.00938 0.00936 2.04613 A16 1.19537 0.20395 0.00000 -0.01366 -0.01375 1.18162 A17 2.03377 -0.14500 0.00000 -0.00521 -0.00502 2.02875 A18 1.93036 0.02639 0.00000 -0.00331 -0.00346 1.92690 A19 1.99292 -0.05682 0.00000 -0.00350 -0.00355 1.98937 A20 2.12743 -0.02988 0.00000 0.00418 0.00409 2.13152 A21 2.02689 0.04131 0.00000 0.00968 0.00964 2.03653 A22 2.08467 0.36762 0.00000 0.03610 0.03633 2.12100 A23 2.09728 -0.18420 0.00000 -0.01799 -0.01809 2.07920 A24 2.10061 -0.18364 0.00000 -0.01816 -0.01829 2.08232 A25 1.18110 0.19985 0.00000 0.05663 0.05627 1.23736 A26 2.22764 -0.14087 0.00000 -0.02591 -0.02639 2.20125 A27 1.74712 0.02155 0.00000 0.00994 0.01064 1.75776 A28 2.00051 -0.08465 0.00000 -0.01414 -0.01338 1.98713 A29 2.12434 0.00401 0.00000 -0.00253 -0.00355 2.12079 A30 2.03247 0.04106 0.00000 -0.00272 -0.00317 2.02930 D1 2.25052 -0.20675 0.00000 -0.00769 -0.00804 2.24247 D2 -0.89935 -0.22204 0.00000 -0.01011 -0.01041 -0.90976 D3 -2.44762 -0.01725 0.00000 0.04477 0.04439 -2.40323 D4 0.68570 -0.03254 0.00000 0.04235 0.04202 0.72772 D5 0.15787 -0.08572 0.00000 0.00344 0.00332 0.16119 D6 -2.99199 -0.10101 0.00000 0.00102 0.00095 -2.99104 D7 -0.02870 -0.01766 0.00000 -0.00012 -0.00005 -0.02876 D8 -1.85429 -0.07845 0.00000 -0.02684 -0.02600 -1.88029 D9 2.07042 -0.02800 0.00000 -0.00844 -0.00774 2.06268 D10 -2.11079 0.01144 0.00000 0.00759 0.00690 -2.10389 D11 2.34682 -0.04935 0.00000 -0.01913 -0.01905 2.32777 D12 -0.01167 0.00110 0.00000 -0.00073 -0.00079 -0.01245 D13 1.82399 0.06199 0.00000 0.02857 0.02776 1.85176 D14 -0.00159 0.00120 0.00000 0.00186 0.00182 0.00023 D15 -2.36007 0.05165 0.00000 0.02026 0.02008 -2.33999 D16 -2.25729 0.20440 0.00000 0.04406 0.04366 -2.21363 D17 2.20591 0.01463 0.00000 0.05096 0.05090 2.25681 D18 -0.37544 0.09029 0.00000 0.02719 0.02712 -0.34832 D19 0.89257 0.21978 0.00000 0.04649 0.04604 0.93861 D20 -0.92741 0.03001 0.00000 0.05340 0.05327 -0.87413 D21 2.77442 0.10567 0.00000 0.02963 0.02950 2.80392 D22 0.02487 0.01327 0.00000 0.00399 0.00402 0.02888 D23 1.89559 0.06723 0.00000 -0.00415 -0.00416 1.89144 D24 -2.02227 0.00784 0.00000 0.00159 0.00156 -2.02071 D25 2.06287 0.00669 0.00000 0.00177 0.00182 2.06469 D26 -2.34958 0.06066 0.00000 -0.00637 -0.00636 -2.35594 D27 0.01574 0.00126 0.00000 -0.00064 -0.00064 0.01510 D28 -1.86874 -0.05541 0.00000 0.00944 0.00944 -1.85929 D29 0.00199 -0.00145 0.00000 0.00130 0.00127 0.00326 D30 2.36731 -0.06084 0.00000 0.00704 0.00698 2.37430 D31 2.32561 -0.15981 0.00000 -0.03590 -0.03557 2.29005 D32 -0.85371 -0.17059 0.00000 -0.03781 -0.03740 -0.89110 D33 0.39806 -0.07886 0.00000 -0.02638 -0.02633 0.37173 D34 -2.78125 -0.08964 0.00000 -0.02830 -0.02816 -2.80942 D35 -2.18521 -0.00656 0.00000 -0.04863 -0.04860 -2.23381 D36 0.91866 -0.01734 0.00000 -0.05054 -0.05044 0.86822 D37 -2.31741 0.16043 0.00000 0.00426 0.00466 -2.31274 D38 -0.17865 0.07582 0.00000 -0.00598 -0.00589 -0.18454 D39 2.42588 0.00909 0.00000 -0.04500 -0.04462 2.38126 D40 0.86198 0.17122 0.00000 0.00617 0.00649 0.86848 D41 3.00074 0.08660 0.00000 -0.00407 -0.00406 2.99668 D42 -0.67791 0.01987 0.00000 -0.04309 -0.04279 -0.72070 Item Value Threshold Converged? Maximum Force 0.367616 0.000450 NO RMS Force 0.134111 0.000300 NO Maximum Displacement 0.144964 0.001800 NO RMS Displacement 0.048510 0.001200 NO Predicted change in Energy=-1.629592D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928207 -1.450333 2.247252 2 6 0 1.112676 -0.936466 0.919929 3 6 0 1.413278 0.450826 0.701088 4 6 0 -1.112108 -0.440764 -1.028173 5 6 0 -0.600535 -1.516041 -0.210473 6 6 0 -1.471732 -2.313722 0.618546 7 1 0 1.348891 -2.391475 2.534164 8 1 0 1.035468 -1.591111 0.092267 9 1 0 0.427885 -1.744809 -0.248162 10 1 0 -2.464866 -1.924073 0.703188 11 1 0 -1.374583 -3.378125 0.670077 12 1 0 0.880350 -0.692969 3.001782 13 1 0 2.234854 0.753458 0.085938 14 1 0 1.155788 1.087105 1.522109 15 1 0 -2.061461 -0.064581 -0.707968 16 1 0 -0.893589 -0.366955 -2.073057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435226 0.000000 3 C 2.498064 1.436256 0.000000 4 C 3.988800 2.998414 3.187923 0.000000 5 C 2.895131 2.132794 2.958877 1.444493 0.000000 6 C 3.026192 2.943949 3.996602 2.519719 1.443105 7 H 1.070066 2.186003 3.382749 4.748899 3.478460 8 H 2.162240 1.058086 2.164003 2.681561 1.665471 9 H 2.562055 1.576957 2.587061 2.163453 1.054231 10 H 3.757860 3.717681 4.547544 2.650995 2.115891 11 H 3.392153 3.494365 4.736454 3.403093 2.200426 12 H 1.070143 2.108881 2.624018 4.502670 3.631674 13 H 3.351909 2.193323 1.070038 3.724187 3.643888 14 H 2.648814 2.111710 1.070153 3.739208 3.586486 15 H 4.426257 3.672244 3.784825 1.070194 2.118618 16 H 4.812247 3.647932 3.699498 1.070038 2.208053 6 7 8 9 10 6 C 0.000000 7 H 3.410507 0.000000 8 H 2.661802 2.588760 0.000000 9 H 2.164114 3.001294 0.713213 0.000000 10 H 1.070189 4.256252 3.568813 3.050444 0.000000 11 H 1.070069 3.444649 3.055427 2.599957 1.817713 12 H 3.720074 1.822943 3.048934 3.445755 4.241418 13 H 4.840459 4.082811 2.633547 3.101306 5.444037 14 H 4.391573 3.627956 3.038382 3.418104 4.779850 15 H 2.676948 5.249415 3.544241 3.038327 2.368926 16 H 3.371776 5.509436 3.147769 2.641026 3.549798 11 12 13 14 15 11 H 0.000000 12 H 4.210895 0.000000 13 H 5.517176 3.525475 0.000000 14 H 5.202597 2.331086 1.827099 0.000000 15 H 3.653818 4.776125 4.444975 4.080480 0.000000 16 H 4.101620 5.385827 3.962795 4.386281 1.821764 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 -1.501293 1.254029 0.176331 2 6 0 -1.080728 -0.009113 -0.359834 3 6 0 -1.593222 -1.242331 0.168706 4 6 0 1.594620 -1.261011 0.155677 5 6 0 1.051853 -0.013586 -0.330015 6 6 0 1.524865 1.257733 0.162486 7 1 0 -1.724790 2.076942 -0.470125 8 1 0 -0.390908 -0.031131 -1.161837 9 1 0 0.318363 -0.033217 -1.086990 10 1 0 2.159779 1.180388 1.020511 11 1 0 1.719741 2.076236 -0.498667 12 1 0 -2.081320 1.172496 1.071946 13 1 0 -2.002052 -1.996444 -0.470945 14 1 0 -2.008042 -1.156082 1.151413 15 1 0 2.072128 -1.185207 1.110430 16 1 0 1.960529 -2.018303 -0.505836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5817220 2.6982803 1.8535792 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 216.7743217611 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= 4.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005783 -0.000324 0.002694 Ang= 0.73 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=4722943. 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) = -231.239743435 A.U. after 16 cycles NFock= 16 Conv=0.86D-08 -V/T= 2.0009 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 0.002958113 0.030611596 -0.060982040 2 6 0.112427777 0.075501075 0.116168852 3 6 -0.025185217 -0.063321776 0.020607964 4 6 0.014700860 -0.051442082 0.056095343 5 6 -0.167234702 -0.022342312 -0.071921576 6 6 0.038385474 0.050955872 -0.039536816 7 1 -0.015619442 -0.009479111 -0.004595151 8 1 0.224245324 0.040752112 0.108698680 9 1 -0.190752804 -0.075504393 -0.136604214 10 1 -0.004832930 -0.001794360 0.008352838 11 1 0.013174301 0.000991486 0.014234713 12 1 -0.005346390 -0.002474995 0.007314312 13 1 -0.012644851 0.001212329 -0.017580066 14 1 0.001091230 0.007983398 -0.000613207 15 1 -0.003954283 0.006678925 -0.003653589 16 1 0.018587541 0.011672238 0.004013958 ------------------------------------------------------------------- Cartesian Forces: Max 0.224245324 RMS 0.066674677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.204370715 RMS 0.074599891 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 --- -0.52995 0.00576 0.01216 0.01425 0.01552 Eigenvalues --- 0.02154 0.02782 0.03294 0.03374 0.03513 Eigenvalues --- 0.03641 0.03818 0.04771 0.05302 0.07598 Eigenvalues --- 0.08003 0.08294 0.08499 0.09450 0.09628 Eigenvalues --- 0.09854 0.10297 0.14130 0.15489 0.15985 Eigenvalues --- 0.16034 0.17043 0.32720 0.35677 0.36911 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37806 Eigenvalues --- 0.38940 1.726031000.000001000.000001000.00000 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: R2 R7 D17 D20 D4 1 0.58610 -0.58572 -0.15128 -0.15121 -0.15093 D3 D35 D36 D42 D39 1 -0.15086 0.14845 0.14820 0.14756 0.14729 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03798 -0.03798 -0.00478 -0.52995 2 R2 -0.58610 0.58610 0.00050 0.00576 3 R3 0.00000 0.00000 -0.00402 0.01216 4 R4 0.00000 0.00000 -0.00411 0.01425 5 R5 -0.03816 0.03816 0.00462 0.01552 6 R6 0.00011 -0.00011 -0.01613 0.02154 7 R7 0.58572 -0.58572 -0.00027 0.02782 8 R8 0.00000 0.00000 -0.00766 0.03294 9 R9 0.00000 0.00000 -0.00439 0.03374 10 R10 -0.03839 0.03839 0.00753 0.03513 11 R11 0.00000 0.00000 0.00353 0.03641 12 R12 0.00000 0.00000 0.00600 0.03818 13 R13 0.03766 -0.03766 0.00934 0.04771 14 R14 0.00014 -0.00014 0.00020 0.05302 15 R15 0.00000 0.00000 0.00645 0.07598 16 R16 0.00000 0.00000 -0.01048 0.08003 17 A1 0.12948 -0.12948 0.00274 0.08294 18 A2 -0.01407 0.01407 -0.00320 0.08499 19 A3 -0.02069 0.02069 -0.00215 0.09450 20 A4 0.01366 -0.01366 0.00467 0.09628 21 A5 -0.03511 0.03511 -0.00257 0.09854 22 A6 -0.01962 0.01962 -0.00259 0.10297 23 A7 -0.00151 0.00151 -0.00365 0.14130 24 A8 0.00063 -0.00063 0.00065 0.15489 25 A9 0.00088 -0.00088 -0.00486 0.15985 26 A10 -0.13019 0.13019 -0.01729 0.16034 27 A11 0.02556 -0.02556 0.00435 0.17043 28 A12 0.00672 -0.00672 0.02992 0.32720 29 A13 -0.01671 0.01671 -0.02440 0.35677 30 A14 0.03667 -0.03667 -0.03899 0.36911 31 A15 0.01812 -0.01812 0.00336 0.37229 32 A16 -0.11045 0.11045 0.00000 0.37230 33 A17 0.03682 -0.03682 0.00000 0.37230 34 A18 -0.02626 0.02626 0.00000 0.37230 35 A19 0.00542 -0.00542 0.00000 0.37230 36 A20 0.02162 -0.02162 0.00000 0.37230 37 A21 0.01936 -0.01936 0.00000 0.37230 38 A22 -0.00101 0.00101 0.00000 0.37230 39 A23 0.00095 -0.00095 0.00000 0.37230 40 A24 0.00007 -0.00007 -0.03055 0.37806 41 A25 0.10810 -0.10810 -0.02432 0.38940 42 A26 -0.03535 0.03535 -0.34166 1.72603 43 A27 0.02396 -0.02396 0.000001000.00000 44 A28 -0.01644 0.01644 0.000001000.00000 45 A29 -0.01218 0.01218 0.000001000.00000 46 A30 -0.02084 0.02084 0.000001000.00000 47 D1 0.05599 -0.05599 0.000001000.00000 48 D2 0.05607 -0.05607 0.000001000.00000 49 D3 0.15086 -0.15086 0.000001000.00000 50 D4 0.15093 -0.15093 0.000001000.00000 51 D5 0.04904 -0.04904 0.000001000.00000 52 D6 0.04912 -0.04912 0.000001000.00000 53 D7 0.00636 -0.00636 0.000001000.00000 54 D8 -0.04975 0.04975 0.000001000.00000 55 D9 -0.01139 0.01139 0.000001000.00000 56 D10 0.01527 -0.01527 0.000001000.00000 57 D11 -0.04083 0.04083 0.000001000.00000 58 D12 -0.00248 0.00248 0.000001000.00000 59 D13 0.06141 -0.06141 0.000001000.00000 60 D14 0.00530 -0.00530 0.000001000.00000 61 D15 0.04366 -0.04366 0.000001000.00000 62 D16 0.05539 -0.05539 0.000001000.00000 63 D17 0.15128 -0.15128 0.000001000.00000 64 D18 0.04920 -0.04920 0.000001000.00000 65 D19 0.05532 -0.05532 0.000001000.00000 66 D20 0.15121 -0.15121 0.000001000.00000 67 D21 0.04913 -0.04913 0.000001000.00000 68 D22 0.00762 -0.00762 0.000001000.00000 69 D23 -0.03971 0.03971 0.000001000.00000 70 D24 -0.00046 0.00046 0.000001000.00000 71 D25 0.00508 -0.00508 0.000001000.00000 72 D26 -0.04225 0.04225 0.000001000.00000 73 D27 -0.00300 0.00300 0.000001000.00000 74 D28 0.05177 -0.05177 0.000001000.00000 75 D29 0.00444 -0.00444 0.000001000.00000 76 D30 0.04369 -0.04369 0.000001000.00000 77 D31 -0.04806 0.04806 0.000001000.00000 78 D32 -0.04781 0.04781 0.000001000.00000 79 D33 -0.05227 0.05227 0.000001000.00000 80 D34 -0.05202 0.05202 0.000001000.00000 81 D35 -0.14845 0.14845 0.000001000.00000 82 D36 -0.14820 0.14820 0.000001000.00000 83 D37 -0.04839 0.04839 0.000001000.00000 84 D38 -0.05216 0.05216 0.000001000.00000 85 D39 -0.14729 0.14729 0.000001000.00000 86 D40 -0.04866 0.04866 0.000001000.00000 87 D41 -0.05243 0.05243 0.000001000.00000 88 D42 -0.14756 0.14756 0.000001000.00000 RFO step: Lambda0=4.303926894D-05 Lambda=-8.27548732D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04538500 RMS(Int)= 0.00199398 Iteration 2 RMS(Cart)= 0.00217506 RMS(Int)= 0.00056905 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00056903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71218 -0.10930 0.00000 -0.03048 -0.03053 2.68166 R2 5.71867 0.16669 0.00000 0.06804 0.06787 5.78654 R3 2.02213 0.00096 0.00000 0.00046 0.00046 2.02259 R4 2.02228 0.00364 0.00000 0.00407 0.00407 2.02635 R5 2.71413 -0.12251 0.00000 -0.09366 -0.09373 2.62040 R6 1.99949 -0.12660 0.00000 0.00955 0.00955 2.00905 R7 6.02430 0.17087 0.00000 0.03614 0.03631 6.06061 R8 2.02208 0.00074 0.00000 0.00063 0.00063 2.02271 R9 2.02230 0.00401 0.00000 0.00458 0.00458 2.02688 R10 2.72970 -0.12964 0.00000 -0.09506 -0.09510 2.63460 R11 2.02237 0.00476 0.00000 0.00517 0.00517 2.02754 R12 2.02208 0.00068 0.00000 0.00052 0.00052 2.02260 R13 2.72707 -0.11777 0.00000 -0.04211 -0.04197 2.68510 R14 1.99221 -0.16481 0.00000 0.01806 0.01806 2.01027 R15 2.02236 0.00449 0.00000 0.00475 0.00475 2.02711 R16 2.02214 0.00090 0.00000 0.00026 0.00026 2.02240 A1 1.27274 0.11683 0.00000 0.04540 0.04446 1.31720 A2 2.10870 -0.01185 0.00000 0.00850 0.00886 2.11756 A3 1.98714 -0.03292 0.00000 -0.01363 -0.01250 1.97464 A4 1.77742 0.02402 0.00000 -0.02782 -0.02820 1.74921 A5 2.14829 -0.10006 0.00000 -0.03413 -0.03402 2.11426 A6 2.03867 0.02249 0.00000 0.01904 0.01783 2.05649 A7 2.11023 0.18796 0.00000 0.05020 0.05072 2.16095 A8 2.08577 -0.08680 0.00000 0.01949 0.01846 2.10423 A9 2.08714 -0.10116 0.00000 -0.06916 -0.07006 2.01707 A10 1.20971 0.11275 0.00000 0.03348 0.03352 1.24323 A11 2.11937 -0.02525 0.00000 -0.00319 -0.00310 2.11627 A12 1.99001 -0.01874 0.00000 0.01329 0.01378 2.00379 A13 1.95572 0.02418 0.00000 -0.02612 -0.02619 1.92953 A14 1.97343 -0.09383 0.00000 -0.01602 -0.01682 1.95662 A15 2.04613 0.02246 0.00000 0.00110 0.00038 2.04651 A16 1.18162 0.11231 0.00000 0.05292 0.05318 1.23480 A17 2.02875 -0.07905 0.00000 -0.02933 -0.03054 1.99822 A18 1.92690 0.00974 0.00000 -0.01948 -0.01949 1.90741 A19 1.98937 -0.02805 0.00000 0.01078 0.01148 2.00084 A20 2.13152 -0.01674 0.00000 -0.00994 -0.00962 2.12190 A21 2.03653 0.02342 0.00000 0.00345 0.00256 2.03909 A22 2.12100 0.20437 0.00000 0.04548 0.04519 2.16619 A23 2.07920 -0.10829 0.00000 -0.04443 -0.04466 2.03454 A24 2.08232 -0.09602 0.00000 0.00036 0.00013 2.08245 A25 1.23736 0.11372 0.00000 0.04493 0.04463 1.28200 A26 2.20125 -0.08415 0.00000 -0.04832 -0.04879 2.15246 A27 1.75776 0.01117 0.00000 -0.01428 -0.01438 1.74338 A28 1.98713 -0.04208 0.00000 -0.00275 -0.00141 1.98572 A29 2.12079 -0.00363 0.00000 -0.00515 -0.00500 2.11579 A30 2.02930 0.02414 0.00000 0.01969 0.01849 2.04779 D1 2.24247 -0.11723 0.00000 -0.05607 -0.05652 2.18595 D2 -0.90976 -0.11811 0.00000 0.00166 0.00260 -0.90716 D3 -2.40323 -0.01790 0.00000 -0.06538 -0.06630 -2.46953 D4 0.72772 -0.01877 0.00000 -0.00765 -0.00718 0.72055 D5 0.16119 -0.04988 0.00000 -0.03521 -0.03552 0.12567 D6 -2.99104 -0.05075 0.00000 0.02252 0.02361 -2.96744 D7 -0.02876 -0.00549 0.00000 0.01696 0.01648 -0.01228 D8 -1.88029 -0.04066 0.00000 -0.01650 -0.01581 -1.89610 D9 2.06268 -0.01037 0.00000 0.01654 0.01618 2.07886 D10 -2.10389 0.00442 0.00000 -0.00167 -0.00166 -2.10555 D11 2.32777 -0.03074 0.00000 -0.03513 -0.03396 2.29381 D12 -0.01245 -0.00046 0.00000 -0.00209 -0.00196 -0.01441 D13 1.85176 0.03488 0.00000 0.03111 0.03005 1.88181 D14 0.00023 -0.00028 0.00000 -0.00235 -0.00224 -0.00201 D15 -2.33999 0.03000 0.00000 0.03068 0.02975 -2.31024 D16 -2.21363 0.11517 0.00000 0.05849 0.05809 -2.15554 D17 2.25681 0.01977 0.00000 0.07102 0.07050 2.32731 D18 -0.34832 0.05405 0.00000 0.04877 0.04819 -0.30013 D19 0.93861 0.11596 0.00000 0.00018 0.00116 0.93977 D20 -0.87413 0.02056 0.00000 0.01271 0.01358 -0.86056 D21 2.80392 0.05484 0.00000 -0.00954 -0.00874 2.79518 D22 0.02888 0.00585 0.00000 -0.00841 -0.00778 0.02110 D23 1.89144 0.03972 0.00000 0.03292 0.03272 1.92416 D24 -2.02071 0.00373 0.00000 -0.01362 -0.01308 -2.03379 D25 2.06469 0.00249 0.00000 0.00264 0.00273 2.06742 D26 -2.35594 0.03637 0.00000 0.04397 0.04323 -2.31271 D27 0.01510 0.00037 0.00000 -0.00257 -0.00257 0.01252 D28 -1.85929 -0.03395 0.00000 -0.03824 -0.03763 -1.89692 D29 0.00326 -0.00007 0.00000 0.00309 0.00288 0.00614 D30 2.37430 -0.03606 0.00000 -0.04345 -0.04293 2.33137 D31 2.29005 -0.09395 0.00000 -0.08145 -0.08139 2.20865 D32 -0.89110 -0.09453 0.00000 -0.03975 -0.04002 -0.93112 D33 0.37173 -0.04891 0.00000 -0.06256 -0.06264 0.30909 D34 -2.80942 -0.04949 0.00000 -0.02087 -0.02127 -2.83069 D35 -2.23381 -0.01409 0.00000 -0.07252 -0.07264 -2.30645 D36 0.86822 -0.01467 0.00000 -0.03082 -0.03126 0.83696 D37 -2.31274 0.09672 0.00000 0.08183 0.08197 -2.23077 D38 -0.18454 0.04431 0.00000 0.04269 0.04289 -0.14166 D39 2.38126 0.01286 0.00000 0.07026 0.07096 2.45223 D40 0.86848 0.09755 0.00000 0.04105 0.04048 0.90896 D41 2.99668 0.04514 0.00000 0.00190 0.00140 2.99807 D42 -0.72070 0.01370 0.00000 0.02948 0.02947 -0.69123 Item Value Threshold Converged? Maximum Force 0.204371 0.000450 NO RMS Force 0.074600 0.000300 NO Maximum Displacement 0.205195 0.001800 NO RMS Displacement 0.046058 0.001200 NO Predicted change in Energy=-1.306980D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941641 -1.442288 2.254295 2 6 0 1.175531 -0.902542 0.962885 3 6 0 1.424050 0.440066 0.721096 4 6 0 -1.112762 -0.469220 -1.017732 5 6 0 -0.661407 -1.550889 -0.262766 6 6 0 -1.485922 -2.316263 0.605175 7 1 0 1.332806 -2.397482 2.537408 8 1 0 1.124828 -1.522361 0.100607 9 1 0 0.368519 -1.800024 -0.356746 10 1 0 -2.468381 -1.907372 0.740360 11 1 0 -1.382259 -3.379171 0.674625 12 1 0 0.854015 -0.691765 3.015123 13 1 0 2.225370 0.750362 0.082898 14 1 0 1.149571 1.099740 1.521040 15 1 0 -2.047153 -0.054882 -0.691520 16 1 0 -0.879924 -0.375941 -2.058240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419073 0.000000 3 C 2.475211 1.386658 0.000000 4 C 3.984168 3.057269 3.207139 0.000000 5 C 2.986160 2.301503 3.046476 1.394168 0.000000 6 C 3.062106 3.034781 4.009828 2.486895 1.420895 7 H 1.070308 2.176856 3.370310 4.726312 3.540421 8 H 2.162947 1.063142 2.079822 2.714147 1.823044 9 H 2.697031 1.788342 2.700720 2.098127 1.063790 10 H 3.759860 3.786462 4.545531 2.645161 2.097259 11 H 3.412826 3.571984 4.739631 3.377058 2.177371 12 H 1.072298 2.087937 2.620790 4.492400 3.712028 13 H 3.342250 2.146773 1.070371 3.720469 3.707927 14 H 2.653828 2.078785 1.072576 3.745017 3.672525 15 H 4.419911 3.720387 3.780173 1.072929 2.083785 16 H 4.801370 3.691802 3.701199 1.070313 2.156845 6 7 8 9 10 6 C 0.000000 7 H 3.418384 0.000000 8 H 2.775047 2.597517 0.000000 9 H 2.151917 3.108526 0.926429 0.000000 10 H 1.072703 4.233038 3.669968 3.043545 0.000000 11 H 1.070207 3.435877 3.172180 2.573453 1.830347 12 H 3.731239 1.834918 3.042636 3.582380 4.206014 13 H 4.842588 4.090258 2.525229 3.185224 5.433885 14 H 4.410636 3.646524 2.982224 3.541858 4.768832 15 H 2.666504 5.228564 3.583632 2.998844 2.378957 16 H 3.350502 5.486601 3.161318 2.545919 3.563796 11 12 13 14 15 11 H 0.000000 12 H 4.207256 0.000000 13 H 5.515268 3.543768 0.000000 14 H 5.214137 2.351410 1.829662 0.000000 15 H 3.655042 4.749905 4.416174 4.055566 0.000000 16 H 4.091489 5.370782 3.936482 4.371239 1.825767 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 -1.507358 1.260407 0.165614 2 6 0 -1.161455 -0.013808 -0.354478 3 6 0 -1.619515 -1.212255 0.171570 4 6 0 1.587398 -1.248788 0.160818 5 6 0 1.139954 -0.026189 -0.337932 6 6 0 1.554662 1.237891 0.161130 7 1 0 -1.692134 2.093621 -0.480274 8 1 0 -0.481768 -0.099522 -1.167465 9 1 0 0.443685 -0.066093 -1.141216 10 1 0 2.144903 1.177495 1.054807 11 1 0 1.743532 2.059732 -0.497846 12 1 0 -2.060930 1.205232 1.082313 13 1 0 -2.006255 -1.984510 -0.460686 14 1 0 -2.019070 -1.144363 1.164629 15 1 0 2.036031 -1.197646 1.134106 16 1 0 1.929892 -2.027501 -0.488701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6353383 2.6060062 1.8217388 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 216.1097863270 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= 7.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003034 0.000916 0.004087 Ang= 0.59 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=4722922. 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) = -231.359772774 A.U. after 16 cycles NFock= 16 Conv=0.74D-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 -0.001939931 0.027828125 -0.048141983 2 6 0.060723471 0.027314807 0.060761151 3 6 -0.015503075 -0.026124749 0.024318920 4 6 -0.003377501 -0.027157205 0.035159630 5 6 -0.082821932 -0.025421925 -0.037667945 6 6 0.029369214 0.041953599 -0.027065822 7 1 -0.014285949 -0.007105177 -0.004392989 8 1 0.107647498 0.016173658 0.055862883 9 1 -0.087581878 -0.050392310 -0.067976970 10 1 -0.003405444 -0.004248819 0.008480419 11 1 0.010897155 0.001743451 0.012957959 12 1 -0.004213823 -0.005258295 0.008398377 13 1 -0.014295400 0.002450906 -0.017960858 14 1 0.003969162 0.008830823 -0.001235610 15 1 -0.003154346 0.006193044 -0.005966170 16 1 0.017972780 0.013220069 0.004469008 ------------------------------------------------------------------- Cartesian Forces: Max 0.107647498 RMS 0.035003695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090685146 RMS 0.035417086 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -1.37024 0.00515 0.00785 0.01331 0.01567 Eigenvalues --- 0.02973 0.03049 0.03539 0.03666 0.03761 Eigenvalues --- 0.03940 0.04589 0.05473 0.06360 0.07503 Eigenvalues --- 0.08061 0.08350 0.08606 0.09315 0.09357 Eigenvalues --- 0.09719 0.09954 0.14020 0.14807 0.15954 Eigenvalues --- 0.17129 0.18842 0.33089 0.35901 0.37154 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37552 0.38787 Eigenvalues --- 0.47210 2.039821000.000001000.000001000.00000 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: R2 R7 D35 D17 D36 1 0.57090 -0.47488 0.23029 -0.22828 0.17658 R14 A10 D20 D2 D4 1 -0.16886 0.15584 -0.15545 -0.13465 -0.13272 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03808 -0.04842 0.03270 -1.37024 2 R2 -0.58696 0.57090 0.01568 0.00515 3 R3 0.00000 0.00052 -0.04043 0.00785 4 R4 -0.00002 -0.00528 0.00379 0.01331 5 R5 -0.03743 0.08601 0.00727 0.01567 6 R6 0.00005 -0.11254 -0.00194 0.02973 7 R7 0.58621 -0.47488 0.00838 0.03049 8 R8 0.00000 -0.00095 0.00280 0.03539 9 R9 -0.00002 -0.00668 0.00194 0.03666 10 R10 -0.03782 0.08279 -0.00169 0.03761 11 R11 -0.00002 -0.00652 0.00147 0.03940 12 R12 0.00000 -0.00084 -0.01463 0.04589 13 R13 0.03717 -0.03177 0.01150 0.05473 14 R14 0.00005 -0.16886 0.03282 0.06360 15 R15 -0.00002 -0.00528 0.01897 0.07503 16 R16 0.00000 0.00053 0.01238 0.08061 17 A1 0.13031 -0.10348 0.02048 0.08350 18 A2 -0.01353 -0.00751 0.02536 0.08606 19 A3 -0.01777 0.01085 -0.00815 0.09315 20 A4 0.01282 0.05184 0.01296 0.09357 21 A5 -0.03633 0.00818 -0.01380 0.09719 22 A6 -0.02057 0.00879 -0.00674 0.09954 23 A7 -0.00163 0.06925 -0.01228 0.14020 24 A8 0.00119 -0.08988 -0.00138 0.14807 25 A9 0.00044 0.02366 -0.00990 0.15954 26 A10 -0.13013 0.15584 0.01034 0.17129 27 A11 0.02442 -0.03620 -0.01613 0.18842 28 A12 0.00482 -0.03843 0.02285 0.33089 29 A13 -0.01655 0.07022 0.01158 0.35901 30 A14 0.03893 -0.07728 -0.01776 0.37154 31 A15 0.01867 -0.00217 0.00061 0.37230 32 A16 -0.11151 0.10128 0.00000 0.37230 33 A17 0.03917 -0.04028 0.00000 0.37230 34 A18 -0.02650 0.05906 0.00000 0.37230 35 A19 0.00292 -0.03699 0.00000 0.37230 36 A20 0.02274 -0.01866 0.00000 0.37230 37 A21 0.02000 -0.00867 0.00000 0.37230 38 A22 -0.00118 0.09000 0.00000 0.37230 39 A23 0.00067 -0.02664 -0.01685 0.37552 40 A24 0.00051 -0.06327 -0.02776 0.38787 41 A25 0.10861 -0.08357 -0.07438 0.47210 42 A26 -0.03713 0.04708 0.30924 2.03982 43 A27 0.02475 0.00675 0.000001000.00000 44 A28 -0.01274 -0.02065 0.000001000.00000 45 A29 -0.01282 0.02142 0.000001000.00000 46 A30 -0.02191 0.01013 0.000001000.00000 47 D1 0.05535 -0.05522 0.000001000.00000 48 D2 0.05542 -0.13465 0.000001000.00000 49 D3 0.15120 -0.05329 0.000001000.00000 50 D4 0.15127 -0.13272 0.000001000.00000 51 D5 0.04865 -0.02760 0.000001000.00000 52 D6 0.04873 -0.10703 0.000001000.00000 53 D7 0.00517 -0.03686 0.000001000.00000 54 D8 -0.04784 0.04235 0.000001000.00000 55 D9 -0.01088 -0.01871 0.000001000.00000 56 D10 0.01401 -0.01288 0.000001000.00000 57 D11 -0.03901 0.06633 0.000001000.00000 58 D12 -0.00205 0.00527 0.000001000.00000 59 D13 0.05866 -0.08169 0.000001000.00000 60 D14 0.00565 -0.00248 0.000001000.00000 61 D15 0.04261 -0.06354 0.000001000.00000 62 D16 0.05526 -0.05260 0.000001000.00000 63 D17 0.15074 -0.22828 0.000001000.00000 64 D18 0.04818 -0.07142 0.000001000.00000 65 D19 0.05521 0.02023 0.000001000.00000 66 D20 0.15069 -0.15545 0.000001000.00000 67 D21 0.04813 0.00141 0.000001000.00000 68 D22 0.00675 0.00891 0.000001000.00000 69 D23 -0.03859 0.01266 0.000001000.00000 70 D24 0.00022 0.02006 0.000001000.00000 71 D25 0.00425 -0.00518 0.000001000.00000 72 D26 -0.04109 -0.00143 0.000001000.00000 73 D27 -0.00228 0.00597 0.000001000.00000 74 D28 0.05001 -0.01352 0.000001000.00000 75 D29 0.00467 -0.00976 0.000001000.00000 76 D30 0.04348 -0.00237 0.000001000.00000 77 D31 -0.04874 0.09885 0.000001000.00000 78 D32 -0.04836 0.04514 0.000001000.00000 79 D33 -0.05125 0.09911 0.000001000.00000 80 D34 -0.05088 0.04540 0.000001000.00000 81 D35 -0.14787 0.23029 0.000001000.00000 82 D36 -0.14749 0.17658 0.000001000.00000 83 D37 -0.04870 -0.00846 0.000001000.00000 84 D38 -0.05158 0.01682 0.000001000.00000 85 D39 -0.14696 0.03935 0.000001000.00000 86 D40 -0.04909 0.04667 0.000001000.00000 87 D41 -0.05197 0.07195 0.000001000.00000 88 D42 -0.14735 0.09449 0.000001000.00000 RFO step: Lambda0=7.800457079D-04 Lambda=-9.98079143D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07781562 RMS(Int)= 0.00421374 Iteration 2 RMS(Cart)= 0.00499228 RMS(Int)= 0.00148154 Iteration 3 RMS(Cart)= 0.00002094 RMS(Int)= 0.00148141 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00148141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68166 -0.05956 0.00000 -0.06678 -0.06773 2.61392 R2 5.78654 0.06929 0.00000 0.02145 0.02124 5.80778 R3 2.02259 -0.00004 0.00000 -0.00191 -0.00191 2.02068 R4 2.02635 0.00262 0.00000 0.00639 0.00639 2.03274 R5 2.62040 -0.04868 0.00000 -0.01753 -0.01802 2.60238 R6 2.00905 -0.05987 0.00000 -0.01345 -0.01345 1.99560 R7 6.06061 0.08188 0.00000 -0.10469 -0.10450 5.95612 R8 2.02271 0.00072 0.00000 0.00204 0.00204 2.02475 R9 2.02688 0.00349 0.00000 0.00981 0.00981 2.03668 R10 2.63460 -0.05243 0.00000 -0.01459 -0.01419 2.62041 R11 2.02754 0.00332 0.00000 0.00782 0.00782 2.03536 R12 2.02260 0.00072 0.00000 0.00211 0.00211 2.02471 R13 2.68510 -0.06630 0.00000 -0.08386 -0.08281 2.60229 R14 2.01027 -0.06699 0.00000 0.03439 0.03439 2.04466 R15 2.02711 0.00257 0.00000 0.00476 0.00476 2.03187 R16 2.02240 0.00016 0.00000 -0.00092 -0.00092 2.02148 A1 1.31720 0.05451 0.00000 0.03276 0.03300 1.35020 A2 2.11756 -0.00433 0.00000 0.01610 0.01596 2.13352 A3 1.97464 -0.01174 0.00000 0.01067 0.01127 1.98591 A4 1.74921 0.00774 0.00000 -0.05406 -0.05493 1.69428 A5 2.11426 -0.04873 0.00000 -0.03879 -0.03968 2.07458 A6 2.05649 0.00956 0.00000 0.01423 0.01096 2.06745 A7 2.16095 0.08507 0.00000 0.00742 0.00852 2.16948 A8 2.10423 -0.04090 0.00000 -0.00521 -0.00580 2.09843 A9 2.01707 -0.04420 0.00000 -0.00291 -0.00353 2.01354 A10 1.24323 0.04814 0.00000 0.01926 0.01965 1.26288 A11 2.11627 -0.01019 0.00000 0.00975 0.00874 2.12501 A12 2.00379 -0.00394 0.00000 0.03195 0.03245 2.03624 A13 1.92953 0.00736 0.00000 -0.05582 -0.05678 1.87275 A14 1.95662 -0.04338 0.00000 -0.02066 -0.02140 1.93522 A15 2.04651 0.00903 0.00000 -0.00194 -0.00490 2.04160 A16 1.23480 0.05584 0.00000 0.09713 0.10005 1.33486 A17 1.99822 -0.04287 0.00000 -0.08508 -0.08803 1.91019 A18 1.90741 0.00242 0.00000 -0.02990 -0.03303 1.87439 A19 2.00084 -0.01000 0.00000 0.01987 0.02294 2.02378 A20 2.12190 -0.00807 0.00000 -0.00755 -0.00690 2.11499 A21 2.03909 0.01118 0.00000 0.00822 0.00391 2.04300 A22 2.16619 0.09069 0.00000 -0.00660 -0.00899 2.15720 A23 2.03454 -0.04105 0.00000 0.05493 0.05607 2.09061 A24 2.08245 -0.04963 0.00000 -0.04835 -0.04717 2.03528 A25 1.28200 0.04996 0.00000 0.01886 0.02378 1.30578 A26 2.15246 -0.04623 0.00000 -0.08958 -0.09188 2.06058 A27 1.74338 0.00775 0.00000 -0.00671 -0.00820 1.73518 A28 1.98572 -0.01157 0.00000 0.04850 0.04856 2.03428 A29 2.11579 -0.00399 0.00000 -0.02139 -0.02197 2.09383 A30 2.04779 0.00992 0.00000 0.01602 0.01312 2.06091 D1 2.18595 -0.05780 0.00000 -0.06765 -0.06751 2.11845 D2 -0.90716 -0.05586 0.00000 -0.04947 -0.04951 -0.95667 D3 -2.46953 -0.01516 0.00000 -0.11622 -0.11662 -2.58614 D4 0.72055 -0.01322 0.00000 -0.09804 -0.09862 0.62192 D5 0.12567 -0.02435 0.00000 -0.03603 -0.03565 0.09003 D6 -2.96744 -0.02241 0.00000 -0.01784 -0.01765 -2.98509 D7 -0.01228 0.00103 0.00000 0.05178 0.05108 0.03881 D8 -1.89610 -0.01941 0.00000 -0.02660 -0.02598 -1.92208 D9 2.07886 -0.00348 0.00000 0.03166 0.03097 2.10984 D10 -2.10555 0.00381 0.00000 0.02264 0.02307 -2.08248 D11 2.29381 -0.01662 0.00000 -0.05574 -0.05399 2.23982 D12 -0.01441 -0.00070 0.00000 0.00252 0.00296 -0.01145 D13 1.88181 0.02074 0.00000 0.08505 0.08358 1.96539 D14 -0.00201 0.00031 0.00000 0.00667 0.00652 0.00451 D15 -2.31024 0.01623 0.00000 0.06494 0.06347 -2.24676 D16 -2.15554 0.05725 0.00000 0.06047 0.05996 -2.09558 D17 2.32731 0.02021 0.00000 0.11833 0.11850 2.44581 D18 -0.30013 0.02779 0.00000 0.03764 0.03712 -0.26301 D19 0.93977 0.05526 0.00000 0.04304 0.04268 0.98245 D20 -0.86056 0.01822 0.00000 0.10089 0.10121 -0.75934 D21 2.79518 0.02579 0.00000 0.02021 0.01984 2.81502 D22 0.02110 0.00263 0.00000 -0.01438 -0.01163 0.00947 D23 1.92416 0.02072 0.00000 0.06102 0.05942 1.98358 D24 -2.03379 0.00003 0.00000 -0.03308 -0.03125 -2.06504 D25 2.06742 0.00206 0.00000 0.01151 0.01278 2.08019 D26 -2.31271 0.02015 0.00000 0.08690 0.08383 -2.22888 D27 0.01252 -0.00054 0.00000 -0.00719 -0.00685 0.00568 D28 -1.89692 -0.01720 0.00000 -0.05991 -0.05718 -1.95410 D29 0.00614 0.00088 0.00000 0.01548 0.01387 0.02001 D30 2.33137 -0.01980 0.00000 -0.07861 -0.07680 2.25457 D31 2.20865 -0.05316 0.00000 -0.14320 -0.14112 2.06753 D32 -0.93112 -0.05123 0.00000 -0.12932 -0.12721 -1.05833 D33 0.30909 -0.02766 0.00000 -0.07914 -0.07930 0.22979 D34 -2.83069 -0.02573 0.00000 -0.06526 -0.06538 -2.89607 D35 -2.30645 -0.01728 0.00000 -0.12313 -0.12285 -2.42930 D36 0.83696 -0.01535 0.00000 -0.10924 -0.10894 0.72802 D37 -2.23077 0.05571 0.00000 0.15966 0.16006 -2.07071 D38 -0.14166 0.02295 0.00000 0.06341 0.06343 -0.07823 D39 2.45223 0.01542 0.00000 0.15047 0.15019 2.60242 D40 0.90896 0.05375 0.00000 0.14552 0.14665 1.05561 D41 2.99807 0.02098 0.00000 0.04927 0.05002 3.04809 D42 -0.69123 0.01345 0.00000 0.13633 0.13679 -0.55444 Item Value Threshold Converged? Maximum Force 0.090685 0.000450 NO RMS Force 0.035417 0.000300 NO Maximum Displacement 0.448421 0.001800 NO RMS Displacement 0.078405 0.001200 NO Predicted change in Energy=-6.668187D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947794 -1.422278 2.225151 2 6 0 1.212736 -0.885010 0.978366 3 6 0 1.402304 0.457308 0.736074 4 6 0 -1.071159 -0.482496 -0.976486 5 6 0 -0.682850 -1.634115 -0.308789 6 6 0 -1.490758 -2.309651 0.578490 7 1 0 1.278663 -2.399140 2.507407 8 1 0 1.222383 -1.504842 0.123435 9 1 0 0.308997 -2.037318 -0.464891 10 1 0 -2.441892 -1.860145 0.800722 11 1 0 -1.397663 -3.369946 0.685287 12 1 0 0.813166 -0.684120 2.995918 13 1 0 2.149181 0.806846 0.051966 14 1 0 1.094991 1.137334 1.513700 15 1 0 -1.963633 -0.003501 -0.610253 16 1 0 -0.823736 -0.328961 -2.007587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383229 0.000000 3 C 2.440650 1.377120 0.000000 4 C 3.899979 3.033091 3.151842 0.000000 5 C 3.020716 2.410637 3.132675 1.386661 0.000000 6 C 3.073347 3.081944 4.006332 2.435674 1.377072 7 H 1.069300 2.152882 3.363361 4.618733 3.516213 8 H 2.121185 1.056026 2.063427 2.741414 1.957918 9 H 2.832431 2.056100 2.976709 2.141035 1.081989 10 H 3.702796 3.786654 4.489165 2.633494 2.091969 11 H 3.415518 3.615935 4.742390 3.347456 2.124207 12 H 1.075679 2.066526 2.599392 4.401287 3.749886 13 H 3.336923 2.144184 1.071451 3.618108 3.756173 14 H 2.660722 2.095310 1.077766 3.676558 3.763391 15 H 4.304515 3.659247 3.654377 1.077066 2.095277 16 H 4.716963 3.656819 3.619551 1.071430 2.146903 6 7 8 9 10 6 C 0.000000 7 H 3.376155 0.000000 8 H 2.866344 2.546813 0.000000 9 H 2.098077 3.147336 1.209931 0.000000 10 H 1.075220 4.128658 3.743243 3.033242 0.000000 11 H 1.069719 3.380134 3.264802 2.451835 1.839358 12 H 3.714078 1.842993 3.015329 3.750005 4.098454 13 H 4.820678 4.131021 2.491579 3.426761 5.362036 14 H 4.409355 3.678020 2.988337 3.822437 4.690709 15 H 2.637242 5.096211 3.597641 3.053259 2.380485 16 H 3.325033 5.393597 3.179710 2.565439 3.584627 11 12 13 14 15 11 H 0.000000 12 H 4.176176 0.000000 13 H 5.516049 3.560165 0.000000 14 H 5.216815 2.365183 1.832268 0.000000 15 H 3.651259 4.601992 4.243870 3.894594 0.000000 16 H 4.102262 5.276425 3.790786 4.269777 1.832439 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 -1.458406 1.277973 0.159597 2 6 0 -1.199128 0.025494 -0.367087 3 6 0 -1.660903 -1.154226 0.172806 4 6 0 1.488551 -1.276488 0.162874 5 6 0 1.210844 -0.030117 -0.377743 6 6 0 1.612301 1.155820 0.195591 7 1 0 -1.548405 2.148014 -0.455489 8 1 0 -0.563529 -0.078189 -1.204019 9 1 0 0.637053 0.043362 -1.292110 10 1 0 2.104624 1.086432 1.148955 11 1 0 1.828404 2.001849 -0.422335 12 1 0 -1.990043 1.253918 1.094406 13 1 0 -2.012882 -1.956795 -0.443635 14 1 0 -2.040389 -1.109159 1.180546 15 1 0 1.850442 -1.280273 1.177316 16 1 0 1.775167 -2.099896 -0.459871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6835339 2.5891921 1.8378139 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 216.3985118700 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= 8.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.005035 0.004075 0.017824 Ang= -2.17 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=4723023. 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) = -231.438173791 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0014 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 -0.002610341 0.021132494 -0.022593311 2 6 0.035009780 0.014681825 0.030467945 3 6 -0.017177544 -0.007652411 0.013489653 4 6 0.004000983 -0.010811733 0.021085831 5 6 -0.037315749 -0.019094042 -0.025742077 6 6 0.011606851 0.018889686 -0.009871681 7 1 -0.013121550 -0.005981018 -0.003649343 8 1 0.056464372 0.003339314 0.022107581 9 1 -0.047758881 -0.020344248 -0.036216437 10 1 -0.000373606 -0.004622110 0.006192214 11 1 0.007537565 0.000956062 0.014169037 12 1 -0.003053006 -0.007971087 0.007480688 13 1 -0.013437214 0.000441550 -0.013910840 14 1 0.004904475 0.003933171 -0.002853142 15 1 0.001026920 0.002900766 -0.005197225 16 1 0.014296947 0.010201781 0.005041107 ------------------------------------------------------------------- Cartesian Forces: Max 0.056464372 RMS 0.018602457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043523789 RMS 0.017365852 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 Eigenvalues --- -1.36848 0.00531 0.01333 0.01465 0.02508 Eigenvalues --- 0.03107 0.03456 0.03703 0.04040 0.04223 Eigenvalues --- 0.04322 0.04898 0.05505 0.06456 0.07669 Eigenvalues --- 0.07914 0.08150 0.08463 0.09060 0.09365 Eigenvalues --- 0.09630 0.09745 0.13961 0.14052 0.16015 Eigenvalues --- 0.16941 0.18672 0.32606 0.35840 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37285 0.37574 0.38900 Eigenvalues --- 0.45946 1.893911000.000001000.000001000.00000 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: R2 R7 D35 D17 D36 1 0.57205 -0.47919 0.22665 -0.22528 0.17272 R14 D20 A10 D2 D4 1 -0.16798 -0.15407 0.15094 -0.13859 -0.13586 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03805 -0.04911 0.01454 -1.36848 2 R2 -0.58666 0.57205 0.00030 0.00531 3 R3 0.00000 0.00048 0.02416 0.01333 4 R4 0.00003 -0.00515 0.00717 0.01465 5 R5 -0.03675 0.08608 -0.02640 0.02508 6 R6 -0.00008 -0.11277 0.00083 0.03107 7 R7 0.58698 -0.47919 -0.00765 0.03456 8 R8 0.00001 -0.00090 0.01471 0.03703 9 R9 0.00004 -0.00648 -0.00118 0.04040 10 R10 -0.03858 0.08365 -0.00285 0.04223 11 R11 0.00004 -0.00638 -0.00099 0.04322 12 R12 0.00001 -0.00079 -0.02915 0.04898 13 R13 0.03514 -0.03480 0.01842 0.05505 14 R14 0.00007 -0.16798 0.03894 0.06456 15 R15 0.00003 -0.00520 0.01254 0.07669 16 R16 0.00000 0.00051 -0.00253 0.07914 17 A1 0.13185 -0.10299 -0.01084 0.08150 18 A2 -0.00938 -0.01033 -0.02880 0.08463 19 A3 -0.01345 0.00883 0.00160 0.09060 20 A4 0.00739 0.05426 -0.00394 0.09365 21 A5 -0.03681 0.00818 0.01544 0.09630 22 A6 -0.02077 0.01217 -0.01803 0.09745 23 A7 0.00019 0.06942 -0.00790 0.13961 24 A8 0.00066 -0.08947 -0.00501 0.14052 25 A9 -0.00084 0.02415 -0.00664 0.16015 26 A10 -0.12692 0.15094 0.00552 0.16941 27 A11 0.01842 -0.02756 -0.00997 0.18672 28 A12 0.00148 -0.03286 0.02167 0.32606 29 A13 -0.01356 0.06733 -0.00502 0.35840 30 A14 0.03922 -0.07831 0.00110 0.37227 31 A15 0.01907 -0.00067 0.00000 0.37230 32 A16 -0.11277 0.09892 0.00000 0.37230 33 A17 0.04042 -0.04286 0.00000 0.37230 34 A18 -0.02372 0.06203 0.00000 0.37230 35 A19 -0.00335 -0.02900 0.00000 0.37230 36 A20 0.02474 -0.02203 0.00000 0.37230 37 A21 0.02062 -0.00679 0.00018 0.37230 38 A22 -0.00037 0.09219 0.00140 0.37285 39 A23 0.00012 -0.02599 -0.00334 0.37574 40 A24 0.00024 -0.06550 -0.00853 0.38900 41 A25 0.10876 -0.09013 -0.03327 0.45946 42 A26 -0.03999 0.05004 0.13550 1.89391 43 A27 0.02486 0.00877 0.000001000.00000 44 A28 -0.00466 -0.02478 0.000001000.00000 45 A29 -0.01228 0.02172 0.000001000.00000 46 A30 -0.02231 0.01331 0.000001000.00000 47 D1 0.05802 -0.05987 0.000001000.00000 48 D2 0.05791 -0.13859 0.000001000.00000 49 D3 0.15190 -0.05714 0.000001000.00000 50 D4 0.15179 -0.13586 0.000001000.00000 51 D5 0.04762 -0.02930 0.000001000.00000 52 D6 0.04750 -0.10801 0.000001000.00000 53 D7 0.00272 -0.03438 0.000001000.00000 54 D8 -0.04551 0.03938 0.000001000.00000 55 D9 -0.01102 -0.01745 0.000001000.00000 56 D10 0.01266 -0.01283 0.000001000.00000 57 D11 -0.03557 0.06093 0.000001000.00000 58 D12 -0.00108 0.00411 0.000001000.00000 59 D13 0.05517 -0.07656 0.000001000.00000 60 D14 0.00693 -0.00280 0.000001000.00000 61 D15 0.04142 -0.05962 0.000001000.00000 62 D16 0.05839 -0.05231 0.000001000.00000 63 D17 0.15133 -0.22528 0.000001000.00000 64 D18 0.04747 -0.06924 0.000001000.00000 65 D19 0.05855 0.01890 0.000001000.00000 66 D20 0.15149 -0.15407 0.000001000.00000 67 D21 0.04763 0.00196 0.000001000.00000 68 D22 0.00407 0.01000 0.000001000.00000 69 D23 -0.03570 0.01164 0.000001000.00000 70 D24 0.00100 0.01724 0.000001000.00000 71 D25 0.00329 -0.00495 0.000001000.00000 72 D26 -0.03648 -0.00330 0.000001000.00000 73 D27 0.00022 0.00229 0.000001000.00000 74 D28 0.04544 -0.01132 0.000001000.00000 75 D29 0.00567 -0.00968 0.000001000.00000 76 D30 0.04238 -0.00408 0.000001000.00000 77 D31 -0.05426 0.09522 0.000001000.00000 78 D32 -0.05351 0.04130 0.000001000.00000 79 D33 -0.05035 0.09637 0.000001000.00000 80 D34 -0.04961 0.04245 0.000001000.00000 81 D35 -0.14885 0.22665 0.000001000.00000 82 D36 -0.14810 0.17272 0.000001000.00000 83 D37 -0.05119 -0.00134 0.000001000.00000 84 D38 -0.04931 0.01814 0.000001000.00000 85 D39 -0.14521 0.04476 0.000001000.00000 86 D40 -0.05192 0.05128 0.000001000.00000 87 D41 -0.05003 0.07076 0.000001000.00000 88 D42 -0.14593 0.09738 0.000001000.00000 RFO step: Lambda0=1.543995225D-04 Lambda=-6.55459019D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.08135737 RMS(Int)= 0.00375915 Iteration 2 RMS(Cart)= 0.00479772 RMS(Int)= 0.00160040 Iteration 3 RMS(Cart)= 0.00001755 RMS(Int)= 0.00160036 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00160036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61392 -0.02097 0.00000 -0.02568 -0.02614 2.58778 R2 5.80778 0.03116 0.00000 -0.02581 -0.02585 5.78193 R3 2.02068 0.00044 0.00000 0.00052 0.00052 2.02120 R4 2.03274 0.00027 0.00000 0.00039 0.00039 2.03312 R5 2.60238 -0.01662 0.00000 0.01511 0.01472 2.61710 R6 1.99560 -0.01934 0.00000 0.01847 0.01847 2.01407 R7 5.95612 0.02883 0.00000 -0.17782 -0.17778 5.77834 R8 2.02475 -0.00034 0.00000 -0.00136 -0.00136 2.02339 R9 2.03668 -0.00098 0.00000 -0.00403 -0.00403 2.03266 R10 2.62041 -0.01857 0.00000 0.01956 0.01995 2.64036 R11 2.03536 -0.00133 0.00000 -0.00664 -0.00664 2.02872 R12 2.02471 -0.00009 0.00000 -0.00025 -0.00025 2.02446 R13 2.60229 -0.02173 0.00000 -0.02236 -0.02189 2.58040 R14 2.04466 -0.03097 0.00000 0.01587 0.01587 2.06053 R15 2.03187 -0.00032 0.00000 -0.00319 -0.00319 2.02868 R16 2.02148 0.00112 0.00000 0.00367 0.00367 2.02515 A1 1.35020 0.02815 0.00000 0.04571 0.04708 1.39728 A2 2.13352 -0.00145 0.00000 0.00831 0.00789 2.14142 A3 1.98591 -0.00244 0.00000 0.03044 0.03192 2.01783 A4 1.69428 0.00004 0.00000 -0.04926 -0.05080 1.64348 A5 2.07458 -0.02607 0.00000 -0.05735 -0.05929 2.01529 A6 2.06745 0.00334 0.00000 -0.00375 -0.00814 2.05932 A7 2.16948 0.04102 0.00000 0.00426 0.00569 2.17517 A8 2.09843 -0.02015 0.00000 -0.01221 -0.01301 2.08541 A9 2.01354 -0.02098 0.00000 0.00652 0.00562 2.01916 A10 1.26288 0.02322 0.00000 0.03545 0.03537 1.29826 A11 2.12501 -0.00464 0.00000 -0.00390 -0.00417 2.12084 A12 2.03624 0.00011 0.00000 0.02121 0.02203 2.05827 A13 1.87275 -0.00007 0.00000 -0.05811 -0.05910 1.81365 A14 1.93522 -0.02166 0.00000 -0.02445 -0.02485 1.91036 A15 2.04160 0.00421 0.00000 0.00728 0.00500 2.04660 A16 1.33486 0.03017 0.00000 0.10886 0.11109 1.44595 A17 1.91019 -0.02575 0.00000 -0.09292 -0.09519 1.81500 A18 1.87439 -0.00106 0.00000 -0.04775 -0.05067 1.82371 A19 2.02378 -0.00305 0.00000 0.00345 0.00646 2.03024 A20 2.11499 -0.00349 0.00000 -0.00031 0.00123 2.11622 A21 2.04300 0.00540 0.00000 0.01757 0.01235 2.05535 A22 2.15720 0.04352 0.00000 0.00779 0.00504 2.16224 A23 2.09061 -0.02046 0.00000 0.02318 0.02373 2.11434 A24 2.03528 -0.02312 0.00000 -0.03175 -0.03102 2.00426 A25 1.30578 0.02367 0.00000 0.02992 0.03351 1.33929 A26 2.06058 -0.02694 0.00000 -0.10028 -0.10223 1.95835 A27 1.73518 0.00359 0.00000 -0.01095 -0.01274 1.72244 A28 2.03428 -0.00180 0.00000 0.04519 0.04518 2.07946 A29 2.09383 -0.00088 0.00000 0.00031 -0.00016 2.09367 A30 2.06091 0.00322 0.00000 -0.00226 -0.00701 2.05390 D1 2.11845 -0.03091 0.00000 -0.09360 -0.09332 2.02513 D2 -0.95667 -0.02803 0.00000 -0.06662 -0.06672 -1.02339 D3 -2.58614 -0.01284 0.00000 -0.12590 -0.12601 -2.71216 D4 0.62192 -0.00996 0.00000 -0.09892 -0.09941 0.52251 D5 0.09003 -0.01321 0.00000 -0.04731 -0.04732 0.04270 D6 -2.98509 -0.01033 0.00000 -0.02033 -0.02072 -3.00581 D7 0.03881 0.00010 0.00000 0.02934 0.02808 0.06688 D8 -1.92208 -0.01086 0.00000 -0.04333 -0.04213 -1.96421 D9 2.10984 -0.00063 0.00000 0.03327 0.03191 2.14175 D10 -2.08248 0.00137 0.00000 0.01126 0.01160 -2.07088 D11 2.23982 -0.00960 0.00000 -0.06142 -0.05860 2.18122 D12 -0.01145 0.00063 0.00000 0.01518 0.01544 0.00398 D13 1.96539 0.01241 0.00000 0.08916 0.08668 2.05208 D14 0.00451 0.00145 0.00000 0.01649 0.01648 0.02099 D15 -2.24676 0.01168 0.00000 0.09309 0.09052 -2.15625 D16 -2.09558 0.03061 0.00000 0.08787 0.08702 -2.00856 D17 2.44581 0.01637 0.00000 0.13619 0.13620 2.58201 D18 -0.26301 0.01608 0.00000 0.07138 0.07098 -0.19204 D19 0.98245 0.02773 0.00000 0.06143 0.06067 1.04313 D20 -0.75934 0.01350 0.00000 0.10975 0.10986 -0.64949 D21 2.81502 0.01321 0.00000 0.04493 0.04464 2.85965 D22 0.00947 0.00278 0.00000 0.00295 0.00501 0.01448 D23 1.98358 0.01086 0.00000 0.04753 0.04544 2.02902 D24 -2.06504 -0.00045 0.00000 -0.02610 -0.02366 -2.08870 D25 2.08019 0.00206 0.00000 0.01638 0.01709 2.09728 D26 -2.22888 0.01014 0.00000 0.06097 0.05751 -2.17137 D27 0.00568 -0.00117 0.00000 -0.01267 -0.01158 -0.00591 D28 -1.95410 -0.00790 0.00000 -0.03461 -0.03243 -1.98653 D29 0.02001 0.00018 0.00000 0.00997 0.00800 0.02801 D30 2.25457 -0.01113 0.00000 -0.06366 -0.06110 2.19347 D31 2.06753 -0.03227 0.00000 -0.14154 -0.14092 1.92661 D32 -1.05833 -0.02743 0.00000 -0.08043 -0.07920 -1.13753 D33 0.22979 -0.01707 0.00000 -0.08502 -0.08533 0.14446 D34 -2.89607 -0.01223 0.00000 -0.02391 -0.02361 -2.91968 D35 -2.42930 -0.01602 0.00000 -0.13587 -0.13586 -2.56516 D36 0.72802 -0.01118 0.00000 -0.07476 -0.07414 0.65388 D37 -2.07071 0.03357 0.00000 0.16743 0.16720 -1.90351 D38 -0.07823 0.01361 0.00000 0.06451 0.06399 -0.01424 D39 2.60242 0.01570 0.00000 0.16349 0.16318 2.76560 D40 1.05561 0.02888 0.00000 0.10855 0.10943 1.16504 D41 3.04809 0.00891 0.00000 0.00564 0.00622 3.05431 D42 -0.55444 0.01101 0.00000 0.10461 0.10541 -0.44903 Item Value Threshold Converged? Maximum Force 0.043524 0.000450 NO RMS Force 0.017366 0.000300 NO Maximum Displacement 0.326829 0.001800 NO RMS Displacement 0.081783 0.001200 NO Predicted change in Energy=-4.368930D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935978 -1.413004 2.198957 2 6 0 1.252380 -0.874710 0.980199 3 6 0 1.366722 0.481616 0.724704 4 6 0 -1.012091 -0.472409 -0.942931 5 6 0 -0.706495 -1.702930 -0.355864 6 6 0 -1.493478 -2.318943 0.574587 7 1 0 1.214911 -2.406039 2.481913 8 1 0 1.344552 -1.513945 0.132369 9 1 0 0.235216 -2.210269 -0.567354 10 1 0 -2.398116 -1.837961 0.895139 11 1 0 -1.408684 -3.375566 0.732130 12 1 0 0.730895 -0.703766 2.981546 13 1 0 2.056602 0.857954 -0.002554 14 1 0 1.023417 1.167118 1.479171 15 1 0 -1.848669 0.057914 -0.528911 16 1 0 -0.734615 -0.255093 -1.954594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369394 0.000000 3 C 2.438964 1.384908 0.000000 4 C 3.814598 2.998017 3.057764 0.000000 5 C 3.051047 2.511614 3.199702 1.397218 0.000000 6 C 3.059666 3.128908 4.005797 2.438091 1.365487 7 H 1.069572 2.145114 3.383693 4.519737 3.498448 8 H 2.109006 1.065801 2.081733 2.791923 2.116809 9 H 2.962967 2.283256 3.193111 2.171863 1.090386 10 H 3.605095 3.776402 4.425324 2.676622 2.108275 11 H 3.391264 3.660203 4.751924 3.375121 2.115305 12 H 1.075883 2.075225 2.627307 4.300355 3.768651 13 H 3.355547 2.148185 1.070733 3.474342 3.783868 14 H 2.680069 2.114346 1.075635 3.563414 3.820618 15 H 4.166428 3.572633 3.477041 1.073554 2.105962 16 H 4.624243 3.597928 3.483819 1.071298 2.157072 6 7 8 9 10 6 C 0.000000 7 H 3.313736 0.000000 8 H 2.982950 2.516544 0.000000 9 H 2.074662 3.208762 1.484959 0.000000 10 H 1.073531 3.986794 3.833323 3.035117 0.000000 11 H 1.071663 3.299238 3.377226 2.397704 1.835695 12 H 3.653777 1.838923 3.025025 3.887150 3.928130 13 H 4.798836 4.187442 2.480145 3.612538 5.283779 14 H 4.393820 3.716128 3.017466 4.026942 4.591131 15 H 2.644488 4.951933 3.620040 3.080374 2.433958 16 H 3.351434 5.301869 3.203601 2.586063 3.659739 11 12 13 14 15 11 H 0.000000 12 H 4.095875 0.000000 13 H 5.520023 3.619575 0.000000 14 H 5.206646 2.417211 1.832638 0.000000 15 H 3.684100 4.422400 4.020977 3.675814 0.000000 16 H 4.172554 5.168608 3.583326 4.111460 1.836208 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 -1.385292 1.318974 0.154127 2 6 0 -1.229672 0.073194 -0.392733 3 6 0 -1.689161 -1.100844 0.180396 4 6 0 1.360018 -1.329467 0.167760 5 6 0 1.278430 -0.058750 -0.407427 6 6 0 1.664915 1.088839 0.223623 7 1 0 -1.382397 2.212471 -0.433785 8 1 0 -0.650174 -0.041652 -1.279821 9 1 0 0.825118 0.088275 -1.388157 10 1 0 2.044739 1.031761 1.226092 11 1 0 1.906169 1.960483 -0.351263 12 1 0 -1.869045 1.348136 1.114677 13 1 0 -2.011826 -1.927368 -0.418950 14 1 0 -2.041285 -1.061559 1.196002 15 1 0 1.621951 -1.365130 1.208259 16 1 0 1.561323 -2.197097 -0.427534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6069485 2.6088894 1.8538478 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 215.8779668801 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= 8.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 -0.002499 0.004114 0.021450 Ang= -2.52 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=4723167. 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) = -231.484729138 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0020 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 -0.002084068 0.014770139 -0.011904601 2 6 0.021400805 0.010244548 0.014385881 3 6 -0.020608999 -0.013408090 0.002998795 4 6 0.012773099 -0.012943159 0.019827367 5 6 -0.020167562 -0.008859063 -0.015718861 6 6 0.008320783 0.009995246 -0.004663391 7 1 -0.010734770 -0.004534007 -0.004289722 8 1 0.035206984 0.002177116 0.014332304 9 1 -0.031321942 -0.003192890 -0.023421061 10 1 -0.000311407 -0.002161416 0.003312235 11 1 0.006328774 0.002269252 0.011361933 12 1 -0.002238004 -0.006584441 0.005133341 13 1 -0.010622404 -0.000352625 -0.010249895 14 1 0.003783494 0.002822646 -0.001523115 15 1 -0.000731185 0.002954153 -0.004450042 16 1 0.011006401 0.006802590 0.004868832 ------------------------------------------------------------------- Cartesian Forces: Max 0.035206984 RMS 0.012303327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021022873 RMS 0.010035923 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 --- -1.36604 0.00502 0.01138 0.01605 0.02195 Eigenvalues --- 0.03163 0.03411 0.03714 0.04365 0.04621 Eigenvalues --- 0.04923 0.05133 0.05587 0.06495 0.07637 Eigenvalues --- 0.07716 0.07985 0.08523 0.08794 0.09250 Eigenvalues --- 0.09404 0.09799 0.13176 0.14079 0.16152 Eigenvalues --- 0.17100 0.18559 0.32604 0.35752 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37285 0.37539 0.38957 Eigenvalues --- 0.45516 1.854461000.000001000.000001000.00000 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: R2 R7 D35 D17 D36 1 0.57422 -0.48364 0.22302 -0.22138 0.17083 R14 D20 A10 D2 D4 1 -0.16823 -0.15208 0.14394 -0.14232 -0.13720 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03742 -0.04898 0.00943 -1.36604 2 R2 -0.58879 0.57422 -0.00795 0.00502 3 R3 -0.00001 0.00049 -0.03481 0.01138 4 R4 0.00011 -0.00516 -0.00193 0.01605 5 R5 -0.03600 0.08640 -0.02212 0.02195 6 R6 -0.00008 -0.11276 -0.00217 0.03163 7 R7 0.58778 -0.48364 -0.00499 0.03411 8 R8 0.00001 -0.00092 0.01242 0.03714 9 R9 0.00011 -0.00654 -0.00208 0.04365 10 R10 -0.03961 0.08492 -0.00416 0.04621 11 R11 0.00007 -0.00645 -0.00029 0.04923 12 R12 0.00002 -0.00080 0.02462 0.05133 13 R13 0.03320 -0.03668 0.00653 0.05587 14 R14 0.00038 -0.16823 0.02279 0.06495 15 R15 0.00007 -0.00524 0.00718 0.07637 16 R16 0.00003 0.00055 0.00137 0.07716 17 A1 0.13266 -0.10221 -0.00193 0.07985 18 A2 -0.00582 -0.01271 -0.01315 0.08523 19 A3 -0.00723 0.00571 -0.00097 0.08794 20 A4 0.00314 0.05713 -0.00615 0.09250 21 A5 -0.04009 0.00973 -0.00055 0.09404 22 A6 -0.02201 0.01600 -0.01313 0.09799 23 A7 0.00220 0.06910 -0.00192 0.13176 24 A8 0.00000 -0.08856 0.00426 0.14079 25 A9 -0.00220 0.02516 -0.00154 0.16152 26 A10 -0.12210 0.14394 0.00053 0.17100 27 A11 0.01326 -0.02060 -0.00599 0.18559 28 A12 -0.00096 -0.02864 0.00612 0.32604 29 A13 -0.01411 0.06899 -0.00368 0.35752 30 A14 0.03859 -0.07845 -0.00048 0.37229 31 A15 0.02040 -0.00070 0.00000 0.37230 32 A16 -0.11096 0.09341 0.00000 0.37230 33 A17 0.03968 -0.04350 0.00000 0.37230 34 A18 -0.02259 0.06601 0.00000 0.37230 35 A19 -0.00913 -0.02165 0.00000 0.37230 36 A20 0.02567 -0.02473 -0.00022 0.37230 37 A21 0.02164 -0.00464 0.00122 0.37232 38 A22 -0.00067 0.09598 0.00138 0.37285 39 A23 0.00013 -0.02618 0.00043 0.37539 40 A24 0.00043 -0.06645 -0.00236 0.38957 41 A25 0.10721 -0.09497 -0.02209 0.45516 42 A26 -0.04484 0.05446 0.06769 1.85446 43 A27 0.02525 0.01083 0.000001000.00000 44 A28 0.00476 -0.03021 0.000001000.00000 45 A29 -0.01146 0.02194 0.000001000.00000 46 A30 -0.02266 0.01677 0.000001000.00000 47 D1 0.05978 -0.06475 0.000001000.00000 48 D2 0.05974 -0.14232 0.000001000.00000 49 D3 0.15043 -0.05963 0.000001000.00000 50 D4 0.15039 -0.13720 0.000001000.00000 51 D5 0.04513 -0.03000 0.000001000.00000 52 D6 0.04509 -0.10757 0.000001000.00000 53 D7 0.00191 -0.03258 0.000001000.00000 54 D8 -0.04228 0.03558 0.000001000.00000 55 D9 -0.00978 -0.01624 0.000001000.00000 56 D10 0.01168 -0.01303 0.000001000.00000 57 D11 -0.03250 0.05512 0.000001000.00000 58 D12 0.00000 0.00330 0.000001000.00000 59 D13 0.05197 -0.07137 0.000001000.00000 60 D14 0.00779 -0.00322 0.000001000.00000 61 D15 0.04029 -0.05504 0.000001000.00000 62 D16 0.06187 -0.05096 0.000001000.00000 63 D17 0.15266 -0.22138 0.000001000.00000 64 D18 0.04793 -0.06755 0.000001000.00000 65 D19 0.06200 0.01834 0.000001000.00000 66 D20 0.15280 -0.15208 0.000001000.00000 67 D21 0.04806 0.00175 0.000001000.00000 68 D22 0.00246 0.01020 0.000001000.00000 69 D23 -0.03176 0.00898 0.000001000.00000 70 D24 0.00117 0.01419 0.000001000.00000 71 D25 0.00337 -0.00556 0.000001000.00000 72 D26 -0.03085 -0.00679 0.000001000.00000 73 D27 0.00208 -0.00157 0.000001000.00000 74 D28 0.04089 -0.00803 0.000001000.00000 75 D29 0.00668 -0.00925 0.000001000.00000 76 D30 0.03961 -0.00404 0.000001000.00000 77 D31 -0.05930 0.09053 0.000001000.00000 78 D32 -0.05741 0.03833 0.000001000.00000 79 D33 -0.05062 0.09384 0.000001000.00000 80 D34 -0.04873 0.04164 0.000001000.00000 81 D35 -0.15141 0.22302 0.000001000.00000 82 D36 -0.14953 0.17083 0.000001000.00000 83 D37 -0.04876 0.00196 0.000001000.00000 84 D38 -0.04588 0.01798 0.000001000.00000 85 D39 -0.14157 0.04771 0.000001000.00000 86 D40 -0.05055 0.05227 0.000001000.00000 87 D41 -0.04767 0.06828 0.000001000.00000 88 D42 -0.14336 0.09801 0.000001000.00000 RFO step: Lambda0=6.513514289D-05 Lambda=-4.87437154D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.06820835 RMS(Int)= 0.00275646 Iteration 2 RMS(Cart)= 0.00366564 RMS(Int)= 0.00087282 Iteration 3 RMS(Cart)= 0.00000726 RMS(Int)= 0.00087281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58778 -0.00956 0.00000 -0.01409 -0.01398 2.57380 R2 5.78193 0.01348 0.00000 -0.09089 -0.09093 5.69100 R3 2.02120 0.00028 0.00000 0.00054 0.00054 2.02174 R4 2.03312 -0.00018 0.00000 -0.00090 -0.00090 2.03222 R5 2.61710 -0.01243 0.00000 -0.00196 -0.00210 2.61499 R6 2.01407 -0.00966 0.00000 0.01110 0.01110 2.02517 R7 5.77834 0.00396 0.00000 -0.21464 -0.21460 5.56374 R8 2.02339 -0.00001 0.00000 -0.00032 -0.00032 2.02307 R9 2.03266 -0.00048 0.00000 -0.00267 -0.00267 2.02999 R10 2.64036 -0.01685 0.00000 -0.01635 -0.01622 2.62414 R11 2.02872 0.00031 0.00000 -0.00099 -0.00099 2.02773 R12 2.02446 -0.00037 0.00000 -0.00130 -0.00130 2.02316 R13 2.58040 -0.00969 0.00000 -0.00952 -0.00963 2.57076 R14 2.06053 -0.02102 0.00000 -0.01060 -0.01060 2.04993 R15 2.02868 0.00028 0.00000 -0.00058 -0.00058 2.02809 R16 2.02515 -0.00007 0.00000 0.00022 0.00022 2.02537 A1 1.39728 0.01300 0.00000 0.02853 0.03022 1.42750 A2 2.14142 -0.00173 0.00000 -0.00711 -0.00746 2.13396 A3 2.01783 0.00219 0.00000 0.03450 0.03506 2.05288 A4 1.64348 0.00030 0.00000 -0.02524 -0.02622 1.61727 A5 2.01529 -0.01673 0.00000 -0.06580 -0.06683 1.94847 A6 2.05932 0.00072 0.00000 -0.00288 -0.00552 2.05380 A7 2.17517 0.02013 0.00000 -0.00341 -0.00373 2.17144 A8 2.08541 -0.01059 0.00000 -0.00998 -0.00987 2.07554 A9 2.01916 -0.00970 0.00000 0.01175 0.01178 2.03095 A10 1.29826 0.01482 0.00000 0.05741 0.05829 1.35655 A11 2.12084 -0.00202 0.00000 -0.00567 -0.00493 2.11591 A12 2.05827 -0.00001 0.00000 0.00888 0.00942 2.06769 A13 1.81365 -0.00198 0.00000 -0.04668 -0.04772 1.76593 A14 1.91036 -0.01341 0.00000 -0.03504 -0.03577 1.87459 A15 2.04660 0.00237 0.00000 0.00761 0.00589 2.05249 A16 1.44595 0.01477 0.00000 0.06064 0.06216 1.50811 A17 1.81500 -0.01484 0.00000 -0.05949 -0.06075 1.75424 A18 1.82371 -0.00125 0.00000 -0.04622 -0.04736 1.77635 A19 2.03024 0.00106 0.00000 0.01267 0.01373 2.04397 A20 2.11622 -0.00194 0.00000 -0.00113 -0.00071 2.11551 A21 2.05535 0.00159 0.00000 0.00962 0.00680 2.06215 A22 2.16224 0.02039 0.00000 -0.00373 -0.00431 2.15793 A23 2.11434 -0.01500 0.00000 -0.02230 -0.02227 2.09207 A24 2.00426 -0.00561 0.00000 0.02357 0.02348 2.02774 A25 1.33929 0.01394 0.00000 0.04185 0.04293 1.38222 A26 1.95835 -0.01602 0.00000 -0.07681 -0.07755 1.88080 A27 1.72244 -0.00031 0.00000 -0.01808 -0.01930 1.70314 A28 2.07946 -0.00102 0.00000 0.01474 0.01538 2.09483 A29 2.09367 0.00072 0.00000 0.00866 0.00855 2.10222 A30 2.05390 0.00143 0.00000 -0.00167 -0.00438 2.04952 D1 2.02513 -0.02082 0.00000 -0.10584 -0.10562 1.91950 D2 -1.02339 -0.01806 0.00000 -0.08437 -0.08446 -1.10784 D3 -2.71216 -0.01173 0.00000 -0.11642 -0.11632 -2.82848 D4 0.52251 -0.00897 0.00000 -0.09494 -0.09516 0.42735 D5 0.04270 -0.00811 0.00000 -0.04623 -0.04623 -0.00353 D6 -3.00581 -0.00535 0.00000 -0.02475 -0.02507 -3.03088 D7 0.06688 -0.00210 0.00000 -0.00729 -0.00767 0.05921 D8 -1.96421 -0.00670 0.00000 -0.04208 -0.04095 -2.00516 D9 2.14175 -0.00068 0.00000 0.00682 0.00616 2.14790 D10 -2.07088 0.00003 0.00000 -0.00343 -0.00316 -2.07404 D11 2.18122 -0.00457 0.00000 -0.03822 -0.03644 2.14478 D12 0.00398 0.00145 0.00000 0.01068 0.01067 0.01465 D13 2.05208 0.00578 0.00000 0.04239 0.04101 2.09309 D14 0.02099 0.00119 0.00000 0.00760 0.00773 0.02872 D15 -2.15625 0.00720 0.00000 0.05650 0.05484 -2.10140 D16 -2.00856 0.01916 0.00000 0.09520 0.09450 -1.91406 D17 2.58201 0.01245 0.00000 0.11613 0.11602 2.69803 D18 -0.19204 0.01090 0.00000 0.08115 0.08112 -0.11091 D19 1.04313 0.01637 0.00000 0.07344 0.07281 1.11593 D20 -0.64949 0.00967 0.00000 0.09437 0.09433 -0.55516 D21 2.85965 0.00811 0.00000 0.05939 0.05943 2.91908 D22 0.01448 0.00081 0.00000 -0.00063 -0.00061 0.01387 D23 2.02902 0.00540 0.00000 0.02676 0.02550 2.05452 D24 -2.08870 -0.00052 0.00000 -0.01286 -0.01189 -2.10059 D25 2.09728 0.00094 0.00000 0.00920 0.00857 2.10584 D26 -2.17137 0.00553 0.00000 0.03659 0.03468 -2.13669 D27 -0.00591 -0.00039 0.00000 -0.00303 -0.00271 -0.00861 D28 -1.98653 -0.00499 0.00000 -0.03018 -0.02940 -2.01593 D29 0.02801 -0.00040 0.00000 -0.00279 -0.00328 0.02472 D30 2.19347 -0.00632 0.00000 -0.04241 -0.04067 2.15280 D31 1.92661 -0.02029 0.00000 -0.09794 -0.09741 1.82920 D32 -1.13753 -0.01636 0.00000 -0.05838 -0.05852 -1.19605 D33 0.14446 -0.01078 0.00000 -0.06032 -0.06014 0.08432 D34 -2.91968 -0.00685 0.00000 -0.02076 -0.02125 -2.94093 D35 -2.56516 -0.01299 0.00000 -0.11600 -0.11556 -2.68072 D36 0.65388 -0.00907 0.00000 -0.07644 -0.07667 0.57721 D37 -1.90351 0.01964 0.00000 0.11008 0.10988 -1.79363 D38 -0.01424 0.00843 0.00000 0.04237 0.04244 0.02820 D39 2.76560 0.01226 0.00000 0.10940 0.10950 2.87510 D40 1.16504 0.01547 0.00000 0.07100 0.07051 1.23555 D41 3.05431 0.00426 0.00000 0.00329 0.00307 3.05739 D42 -0.44903 0.00808 0.00000 0.07032 0.07013 -0.37890 Item Value Threshold Converged? Maximum Force 0.021023 0.000450 NO RMS Force 0.010036 0.000300 NO Maximum Displacement 0.233277 0.001800 NO RMS Displacement 0.069445 0.001200 NO Predicted change in Energy=-2.790485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916877 -1.410861 2.186514 2 6 0 1.283659 -0.887997 0.983553 3 6 0 1.314961 0.465183 0.695779 4 6 0 -0.972171 -0.463323 -0.908980 5 6 0 -0.714211 -1.724198 -0.387482 6 6 0 -1.469018 -2.307449 0.582438 7 1 0 1.163008 -2.411778 2.473178 8 1 0 1.467996 -1.553263 0.163842 9 1 0 0.188124 -2.253348 -0.674763 10 1 0 -2.332464 -1.800374 0.968624 11 1 0 -1.384552 -3.357775 0.778361 12 1 0 0.636141 -0.723279 2.964277 13 1 0 1.957882 0.856005 -0.065808 14 1 0 0.935414 1.153372 1.428101 15 1 0 -1.767950 0.098519 -0.459020 16 1 0 -0.665171 -0.199468 -1.900107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361995 0.000000 3 C 2.429054 1.383795 0.000000 4 C 3.748121 2.975029 2.944205 0.000000 5 C 3.063345 2.563290 3.175591 1.388635 0.000000 6 C 3.011548 3.122974 3.930759 2.423217 1.360389 7 H 1.069856 2.134350 3.385135 4.449096 3.489999 8 H 2.101240 1.071674 2.092964 2.879815 2.257257 9 H 3.070468 2.411305 3.246314 2.146003 1.084776 10 H 3.491875 3.729478 4.302430 2.676471 2.112716 11 H 3.327153 3.641601 4.680726 3.375652 2.115921 12 H 1.075405 2.090378 2.649401 4.201947 3.749610 13 H 3.360852 2.144127 1.070563 3.322165 3.728406 14 H 2.674102 2.118038 1.074224 3.422650 3.781271 15 H 4.060218 3.516610 3.312452 1.073031 2.106604 16 H 4.546517 3.547888 3.331862 1.070608 2.148311 6 7 8 9 10 6 C 0.000000 7 H 3.242428 0.000000 8 H 3.061057 2.482559 0.000000 9 H 2.080769 3.299248 1.682692 0.000000 10 H 1.073221 3.854326 3.892588 3.042905 0.000000 11 H 1.071777 3.202714 3.430879 2.409282 1.833095 12 H 3.551681 1.835700 3.036987 3.972964 3.735690 13 H 4.708642 4.213868 2.469272 3.629180 5.151065 14 H 4.298106 3.722133 3.034447 4.072618 4.428855 15 H 2.638688 4.846637 3.686148 3.066602 2.441851 16 H 3.354517 5.230887 3.262369 2.539291 3.684072 11 12 13 14 15 11 H 0.000000 12 H 3.975172 0.000000 13 H 5.444303 3.663681 0.000000 14 H 5.114181 2.443608 1.834566 0.000000 15 H 3.691080 4.263093 3.822333 3.461519 0.000000 16 H 4.203166 5.062610 3.370325 3.933067 1.838926 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 -1.360492 1.317035 0.158782 2 6 0 -1.250474 0.087860 -0.417462 3 6 0 -1.634924 -1.096306 0.186555 4 6 0 1.300571 -1.322435 0.177549 5 6 0 1.307917 -0.070443 -0.423093 6 6 0 1.640596 1.076259 0.228871 7 1 0 -1.324504 2.220920 -0.412436 8 1 0 -0.745213 -0.000017 -1.358458 9 1 0 0.935116 0.045347 -1.435196 10 1 0 1.942237 1.040599 1.258214 11 1 0 1.866890 1.967770 -0.321316 12 1 0 -1.777460 1.368079 1.148746 13 1 0 -1.910816 -1.951922 -0.394745 14 1 0 -1.951933 -1.068456 1.212561 15 1 0 1.497216 -1.360212 1.231731 16 1 0 1.449309 -2.213929 -0.396312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5802816 2.6851078 1.9020434 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 216.8080519664 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= 8.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000485 0.001223 0.002115 Ang= 0.29 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) = -231.513418037 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0020 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 -0.003767435 0.006187457 -0.007271114 2 6 0.015590440 0.006888846 0.010442185 3 6 -0.020859911 -0.012956238 -0.005497528 4 6 0.014430523 -0.002581092 0.015678831 5 6 -0.014344685 -0.005990024 -0.009438121 6 6 0.008866326 0.004787942 0.000123560 7 1 -0.008195264 -0.003429092 -0.003422480 8 1 0.024461905 0.002732622 0.011800649 9 1 -0.021612351 -0.002319172 -0.016236345 10 1 -0.000101342 -0.001299335 0.001827044 11 1 0.005242807 0.002091386 0.008366335 12 1 -0.001402182 -0.004580192 0.002877005 13 1 -0.008215766 -0.000295886 -0.007247346 14 1 0.002782280 0.002697936 -0.001236818 15 1 -0.001261160 0.002560958 -0.004746231 16 1 0.008385816 0.005503884 0.003980374 ------------------------------------------------------------------- Cartesian Forces: Max 0.024461905 RMS 0.009157051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016382191 RMS 0.006971123 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 --- -1.36354 0.00505 0.01089 0.01740 0.01987 Eigenvalues --- 0.03135 0.03485 0.03799 0.04706 0.04859 Eigenvalues --- 0.05081 0.05258 0.05661 0.06529 0.07641 Eigenvalues --- 0.07684 0.08051 0.08428 0.08613 0.08987 Eigenvalues --- 0.09206 0.09929 0.12646 0.14292 0.16126 Eigenvalues --- 0.17150 0.18490 0.32505 0.35673 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37286 0.37492 0.38979 Eigenvalues --- 0.45537 1.834951000.000001000.000001000.00000 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: R2 R7 D35 D17 D36 1 0.57413 -0.48752 0.21900 -0.21875 0.16990 R14 D20 D2 A10 D4 1 -0.16876 -0.15068 -0.14610 0.14094 -0.13875 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03602 -0.04851 0.00925 -1.36354 2 R2 -0.59142 0.57413 -0.00807 0.00505 3 R3 0.00000 0.00051 -0.03844 0.01089 4 R4 0.00015 -0.00520 0.00726 0.01740 5 R5 -0.03583 0.08729 -0.00971 0.01987 6 R6 0.00005 -0.11288 -0.00189 0.03135 7 R7 0.58561 -0.48752 -0.00379 0.03485 8 R8 0.00002 -0.00092 0.01088 0.03799 9 R9 0.00011 -0.00658 -0.00347 0.04706 10 R10 -0.03975 0.08450 -0.00625 0.04859 11 R11 0.00008 -0.00647 0.01494 0.05081 12 R12 0.00002 -0.00081 0.00488 0.05258 13 R13 0.03229 -0.03780 -0.00069 0.05661 14 R14 0.00040 -0.16876 0.01257 0.06529 15 R15 0.00009 -0.00525 0.00407 0.07641 16 R16 0.00005 0.00055 0.00246 0.07684 17 A1 0.13262 -0.10277 0.00059 0.08051 18 A2 -0.00374 -0.01362 -0.00595 0.08428 19 A3 -0.00068 0.00221 0.00019 0.08613 20 A4 0.00172 0.05905 0.00482 0.08987 21 A5 -0.04353 0.01105 0.00133 0.09206 22 A6 -0.02342 0.01924 -0.00691 0.09929 23 A7 0.00321 0.06875 -0.00188 0.12646 24 A8 -0.00046 -0.08783 0.00195 0.14292 25 A9 -0.00279 0.02607 -0.00069 0.16126 26 A10 -0.12007 0.14094 -0.00142 0.17150 27 A11 0.01140 -0.01889 -0.00367 0.18490 28 A12 -0.00302 -0.02475 0.00623 0.32505 29 A13 -0.01438 0.07068 -0.00019 0.35673 30 A14 0.03780 -0.07871 -0.00056 0.37229 31 A15 0.02161 -0.00102 0.00026 0.37230 32 A16 -0.10751 0.08681 0.00000 0.37230 33 A17 0.03804 -0.04276 0.00000 0.37230 34 A18 -0.02304 0.06887 -0.00001 0.37230 35 A19 -0.01245 -0.01680 0.00000 0.37230 36 A20 0.02396 -0.02369 0.00016 0.37230 37 A21 0.02206 -0.00278 0.00045 0.37232 38 A22 -0.00065 0.09792 0.00022 0.37286 39 A23 -0.00036 -0.02669 0.00027 0.37492 40 A24 0.00074 -0.06619 0.00108 0.38979 41 A25 0.10787 -0.09831 -0.01004 0.45537 42 A26 -0.04796 0.05565 0.04015 1.83495 43 A27 0.02382 0.01384 0.000001000.00000 44 A28 0.01092 -0.03370 0.000001000.00000 45 A29 -0.01116 0.02167 0.000001000.00000 46 A30 -0.02308 0.01943 0.000001000.00000 47 D1 0.06028 -0.06935 0.000001000.00000 48 D2 0.06091 -0.14610 0.000001000.00000 49 D3 0.14743 -0.06201 0.000001000.00000 50 D4 0.14806 -0.13875 0.000001000.00000 51 D5 0.04256 -0.03007 0.000001000.00000 52 D6 0.04320 -0.10682 0.000001000.00000 53 D7 0.00234 -0.03131 0.000001000.00000 54 D8 -0.03942 0.03225 0.000001000.00000 55 D9 -0.00765 -0.01559 0.000001000.00000 56 D10 0.01113 -0.01290 0.000001000.00000 57 D11 -0.03063 0.05066 0.000001000.00000 58 D12 0.00114 0.00282 0.000001000.00000 59 D13 0.04926 -0.06669 0.000001000.00000 60 D14 0.00749 -0.00313 0.000001000.00000 61 D15 0.03926 -0.05097 0.000001000.00000 62 D16 0.06641 -0.04955 0.000001000.00000 63 D17 0.15573 -0.21875 0.000001000.00000 64 D18 0.04911 -0.06576 0.000001000.00000 65 D19 0.06591 0.01852 0.000001000.00000 66 D20 0.15523 -0.15068 0.000001000.00000 67 D21 0.04862 0.00231 0.000001000.00000 68 D22 0.00208 0.00927 0.000001000.00000 69 D23 -0.02863 0.00646 0.000001000.00000 70 D24 0.00090 0.01202 0.000001000.00000 71 D25 0.00341 -0.00535 0.000001000.00000 72 D26 -0.02729 -0.00816 0.000001000.00000 73 D27 0.00223 -0.00261 0.000001000.00000 74 D28 0.03765 -0.00574 0.000001000.00000 75 D29 0.00694 -0.00855 0.000001000.00000 76 D30 0.03647 -0.00300 0.000001000.00000 77 D31 -0.06372 0.08722 0.000001000.00000 78 D32 -0.06092 0.03812 0.000001000.00000 79 D33 -0.05144 0.09155 0.000001000.00000 80 D34 -0.04864 0.04245 0.000001000.00000 81 D35 -0.15437 0.21900 0.000001000.00000 82 D36 -0.15157 0.16990 0.000001000.00000 83 D37 -0.04667 0.00600 0.000001000.00000 84 D38 -0.04356 0.01813 0.000001000.00000 85 D39 -0.13900 0.05040 0.000001000.00000 86 D40 -0.04944 0.05537 0.000001000.00000 87 D41 -0.04633 0.06750 0.000001000.00000 88 D42 -0.14177 0.09977 0.000001000.00000 RFO step: Lambda0=6.278488331D-05 Lambda=-4.10750604D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.06483737 RMS(Int)= 0.00256181 Iteration 2 RMS(Cart)= 0.00358527 RMS(Int)= 0.00057952 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00057951 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57380 -0.00375 0.00000 -0.00464 -0.00453 2.56927 R2 5.69100 0.00550 0.00000 -0.11553 -0.11548 5.57552 R3 2.02174 0.00041 0.00000 0.00127 0.00127 2.02300 R4 2.03222 -0.00048 0.00000 -0.00192 -0.00192 2.03030 R5 2.61499 -0.00556 0.00000 0.00338 0.00348 2.61847 R6 2.02517 -0.00651 0.00000 0.00685 0.00685 2.03202 R7 5.56374 -0.00578 0.00000 -0.21693 -0.21698 5.34676 R8 2.02307 0.00011 0.00000 0.00018 0.00018 2.02325 R9 2.02999 -0.00010 0.00000 -0.00128 -0.00128 2.02871 R10 2.62414 -0.00551 0.00000 -0.00010 -0.00018 2.62396 R11 2.02773 0.00029 0.00000 -0.00027 -0.00027 2.02747 R12 2.02316 0.00008 0.00000 0.00004 0.00004 2.02320 R13 2.57076 -0.00358 0.00000 0.00088 0.00076 2.57152 R14 2.04993 -0.01255 0.00000 -0.00680 -0.00680 2.04312 R15 2.02809 0.00013 0.00000 -0.00048 -0.00048 2.02761 R16 2.02537 -0.00011 0.00000 -0.00009 -0.00009 2.02528 A1 1.42750 0.00719 0.00000 0.02232 0.02320 1.45070 A2 2.13396 -0.00142 0.00000 -0.00734 -0.00754 2.12642 A3 2.05288 0.00259 0.00000 0.02467 0.02483 2.07772 A4 1.61727 0.00140 0.00000 -0.00748 -0.00794 1.60933 A5 1.94847 -0.01243 0.00000 -0.06498 -0.06525 1.88322 A6 2.05380 -0.00012 0.00000 -0.00217 -0.00353 2.05027 A7 2.17144 0.01367 0.00000 0.00552 0.00514 2.17658 A8 2.07554 -0.00787 0.00000 -0.01452 -0.01452 2.06103 A9 2.03095 -0.00599 0.00000 0.00595 0.00591 2.03686 A10 1.35655 0.01312 0.00000 0.07252 0.07315 1.42970 A11 2.11591 -0.00085 0.00000 -0.00139 -0.00061 2.11530 A12 2.06769 -0.00035 0.00000 0.00436 0.00525 2.07294 A13 1.76593 -0.00268 0.00000 -0.04112 -0.04189 1.72405 A14 1.87459 -0.01056 0.00000 -0.04256 -0.04344 1.83115 A15 2.05249 0.00133 0.00000 0.00216 0.00040 2.05289 A16 1.50811 0.00833 0.00000 0.04109 0.04127 1.54937 A17 1.75424 -0.00964 0.00000 -0.04160 -0.04217 1.71207 A18 1.77635 -0.00062 0.00000 -0.03715 -0.03745 1.73891 A19 2.04397 0.00221 0.00000 0.01842 0.01893 2.06290 A20 2.11551 -0.00113 0.00000 -0.00052 -0.00029 2.11522 A21 2.06215 -0.00029 0.00000 -0.00276 -0.00445 2.05771 A22 2.15793 0.01359 0.00000 0.00450 0.00446 2.16239 A23 2.09207 -0.01014 0.00000 -0.02385 -0.02397 2.06810 A24 2.02774 -0.00370 0.00000 0.01647 0.01626 2.04400 A25 1.38222 0.01037 0.00000 0.05313 0.05341 1.43564 A26 1.88080 -0.01140 0.00000 -0.06712 -0.06759 1.81321 A27 1.70314 -0.00122 0.00000 -0.01598 -0.01668 1.68646 A28 2.09483 -0.00114 0.00000 0.00167 0.00276 2.09760 A29 2.10222 0.00112 0.00000 0.00895 0.00887 2.11110 A30 2.04952 0.00076 0.00000 -0.00092 -0.00258 2.04694 D1 1.91950 -0.01638 0.00000 -0.10606 -0.10576 1.81374 D2 -1.10784 -0.01383 0.00000 -0.07344 -0.07341 -1.18126 D3 -2.82848 -0.00990 0.00000 -0.09955 -0.09942 -2.92791 D4 0.42735 -0.00735 0.00000 -0.06693 -0.06707 0.36028 D5 -0.00353 -0.00607 0.00000 -0.04488 -0.04474 -0.04827 D6 -3.03088 -0.00352 0.00000 -0.01226 -0.01239 -3.04327 D7 0.05921 -0.00241 0.00000 -0.01519 -0.01532 0.04389 D8 -2.00516 -0.00443 0.00000 -0.03379 -0.03275 -2.03791 D9 2.14790 -0.00063 0.00000 -0.00141 -0.00173 2.14618 D10 -2.07404 -0.00052 0.00000 -0.00801 -0.00799 -2.08203 D11 2.14478 -0.00254 0.00000 -0.02662 -0.02542 2.11936 D12 0.01465 0.00126 0.00000 0.00577 0.00561 0.02026 D13 2.09309 0.00259 0.00000 0.01726 0.01646 2.10955 D14 0.02872 0.00058 0.00000 -0.00134 -0.00097 0.02775 D15 -2.10140 0.00437 0.00000 0.03104 0.03005 -2.07135 D16 -1.91406 0.01383 0.00000 0.08720 0.08699 -1.82708 D17 2.69803 0.00916 0.00000 0.09289 0.09291 2.79094 D18 -0.11091 0.00844 0.00000 0.07487 0.07504 -0.03587 D19 1.11593 0.01119 0.00000 0.05411 0.05382 1.16976 D20 -0.55516 0.00651 0.00000 0.05980 0.05975 -0.49541 D21 2.91908 0.00580 0.00000 0.04179 0.04188 2.96097 D22 0.01387 -0.00026 0.00000 -0.00481 -0.00494 0.00893 D23 2.05452 0.00323 0.00000 0.02019 0.01937 2.07389 D24 -2.10059 -0.00078 0.00000 -0.01076 -0.01026 -2.11085 D25 2.10584 0.00059 0.00000 0.00689 0.00611 2.11195 D26 -2.13669 0.00407 0.00000 0.03188 0.03042 -2.10627 D27 -0.00861 0.00006 0.00000 0.00093 0.00079 -0.00783 D28 -2.01593 -0.00400 0.00000 -0.03069 -0.02986 -2.04579 D29 0.02472 -0.00051 0.00000 -0.00570 -0.00555 0.01918 D30 2.15280 -0.00452 0.00000 -0.03665 -0.03518 2.11762 D31 1.82920 -0.01479 0.00000 -0.08994 -0.08970 1.73950 D32 -1.19605 -0.01179 0.00000 -0.06035 -0.06045 -1.25651 D33 0.08432 -0.00826 0.00000 -0.06459 -0.06448 0.01984 D34 -2.94093 -0.00525 0.00000 -0.03499 -0.03523 -2.97616 D35 -2.68072 -0.01054 0.00000 -0.10859 -0.10847 -2.78919 D36 0.57721 -0.00753 0.00000 -0.07900 -0.07922 0.49799 D37 -1.79363 0.01368 0.00000 0.08983 0.08990 -1.70373 D38 0.02820 0.00624 0.00000 0.04126 0.04141 0.06961 D39 2.87510 0.00928 0.00000 0.07922 0.07929 2.95439 D40 1.23555 0.01033 0.00000 0.05879 0.05857 1.29413 D41 3.05739 0.00289 0.00000 0.01021 0.01008 3.06746 D42 -0.37890 0.00592 0.00000 0.04817 0.04796 -0.33094 Item Value Threshold Converged? Maximum Force 0.016382 0.000450 NO RMS Force 0.006971 0.000300 NO Maximum Displacement 0.193405 0.001800 NO RMS Displacement 0.065985 0.001200 NO Predicted change in Energy=-2.091088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898461 -1.420092 2.186353 2 6 0 1.308365 -0.904750 0.996853 3 6 0 1.258877 0.438377 0.659889 4 6 0 -0.940540 -0.441323 -0.887397 5 6 0 -0.721651 -1.727735 -0.412765 6 6 0 -1.431473 -2.293632 0.600973 7 1 0 1.129780 -2.424269 2.476439 8 1 0 1.570342 -1.590685 0.211275 9 1 0 0.141068 -2.270648 -0.773184 10 1 0 -2.255441 -1.766767 1.042274 11 1 0 -1.344000 -3.339411 0.818464 12 1 0 0.546198 -0.752100 2.950557 13 1 0 1.865057 0.835075 -0.128455 14 1 0 0.841234 1.132727 1.364129 15 1 0 -1.702304 0.149817 -0.416910 16 1 0 -0.605448 -0.144617 -1.859985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359599 0.000000 3 C 2.431851 1.385636 0.000000 4 C 3.713200 2.970309 2.829382 0.000000 5 C 3.078120 2.604859 3.124919 1.388539 0.000000 6 C 2.950439 3.097163 3.834753 2.426377 1.360791 7 H 1.070527 2.128380 3.392825 4.419693 3.501493 8 H 2.093194 1.075301 2.101276 2.971976 2.379378 9 H 3.171111 2.522159 3.262210 2.128227 1.081175 10 H 3.372862 3.666858 4.166452 2.685032 2.114516 11 H 3.253235 3.604780 4.590404 3.386984 2.121497 12 H 1.074388 2.102655 2.678116 4.127573 3.724411 13 H 3.373191 2.145510 1.070658 3.174360 3.652380 14 H 2.682575 2.122361 1.073546 3.274404 3.712438 15 H 4.000696 3.489264 3.164073 1.072888 2.118230 16 H 4.501270 3.521648 3.188316 1.070630 2.148071 6 7 8 9 10 6 C 0.000000 7 H 3.177176 0.000000 8 H 3.107554 2.453554 0.000000 9 H 2.088473 3.400176 1.863956 0.000000 10 H 1.072966 3.734817 3.918952 3.048449 0.000000 11 H 1.071732 3.115438 3.452552 2.425083 1.831400 12 H 3.436283 1.833440 3.042328 4.041826 3.538400 13 H 4.603040 4.236676 2.467100 3.610170 5.011856 14 H 4.181809 3.738008 3.045922 4.079374 4.254416 15 H 2.660803 4.797716 3.759545 3.063267 2.471532 16 H 3.369999 5.197345 3.333960 2.501685 3.711732 11 12 13 14 15 11 H 0.000000 12 H 3.848746 0.000000 13 H 5.349864 3.706592 0.000000 14 H 5.007296 2.481203 1.834290 0.000000 15 H 3.718769 4.148378 3.644016 3.256961 0.000000 16 H 4.233941 4.983637 3.171969 3.757580 1.836369 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 -1.371702 1.294281 0.166493 2 6 0 -1.272204 0.078230 -0.433365 3 6 0 -1.538952 -1.131726 0.186987 4 6 0 1.285460 -1.299360 0.185776 5 6 0 1.329193 -0.055991 -0.430797 6 6 0 1.572312 1.109632 0.227967 7 1 0 -1.344171 2.205055 -0.395433 8 1 0 -0.835367 0.032078 -1.414851 9 1 0 1.027811 0.016995 -1.466548 10 1 0 1.807896 1.098705 1.274694 11 1 0 1.764384 2.016835 -0.309342 12 1 0 -1.720450 1.348350 1.181265 13 1 0 -1.755145 -2.011623 -0.383407 14 1 0 -1.815283 -1.130665 1.224360 15 1 0 1.434581 -1.344317 1.247299 16 1 0 1.411110 -2.201810 -0.376403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5183088 2.7805426 1.9484855 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 217.5731957274 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= 8.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.000039 0.000386 -0.010833 Ang= -1.24 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=4723581. 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) = -231.534402397 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0022 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 -0.004316319 0.002681695 -0.007648769 2 6 0.011043095 0.004215474 0.009098281 3 6 -0.022010217 -0.013578341 -0.009828974 4 6 0.017777165 0.001660862 0.016595104 5 6 -0.013126645 -0.003375356 -0.005152127 6 6 0.010074584 0.004915296 -0.001011201 7 1 -0.006128850 -0.002324115 -0.002689827 8 1 0.017954561 0.003630957 0.009581597 9 1 -0.015605321 -0.002610480 -0.011297251 10 1 -0.000166716 -0.000950694 0.001394680 11 1 0.004606753 0.001815742 0.005812141 12 1 -0.000803293 -0.002772566 0.001897426 13 1 -0.005894304 -0.000716233 -0.004868572 14 1 0.002160417 0.002494342 -0.000972032 15 1 -0.001615407 0.001352040 -0.004024577 16 1 0.006050498 0.003561376 0.003114100 ------------------------------------------------------------------- Cartesian Forces: Max 0.022010217 RMS 0.008013551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013156233 RMS 0.005225354 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 --- -1.36070 0.00509 0.00949 0.01797 0.01978 Eigenvalues --- 0.03091 0.03579 0.03887 0.05040 0.05082 Eigenvalues --- 0.05184 0.05415 0.05741 0.06645 0.07704 Eigenvalues --- 0.07746 0.08088 0.08292 0.08441 0.08743 Eigenvalues --- 0.08943 0.10000 0.12336 0.14551 0.16099 Eigenvalues --- 0.17287 0.18423 0.32428 0.35584 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37285 0.37458 0.38995 Eigenvalues --- 0.45542 1.818121000.000001000.000001000.00000 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: R2 R7 D17 D35 R14 1 0.57385 -0.49227 -0.21661 0.21454 -0.16931 D36 D20 D2 D4 A10 1 0.16858 -0.14995 -0.14806 -0.14003 0.13951 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03459 -0.04808 0.00949 -1.36070 2 R2 -0.59527 0.57385 -0.00769 0.00509 3 R3 0.00002 0.00053 -0.03532 0.00949 4 R4 0.00014 -0.00523 0.00426 0.01797 5 R5 -0.03606 0.08895 -0.00388 0.01978 6 R6 0.00017 -0.11309 -0.00132 0.03091 7 R7 0.58272 -0.49227 -0.00450 0.03579 8 R8 0.00002 -0.00092 0.00716 0.03887 9 R9 0.00011 -0.00661 -0.00615 0.05040 10 R10 -0.03900 0.08338 0.00085 0.05082 11 R11 0.00009 -0.00649 0.00984 0.05184 12 R12 0.00002 -0.00081 0.00092 0.05415 13 R13 0.03211 -0.03885 -0.00292 0.05741 14 R14 0.00036 -0.16931 0.00882 0.06645 15 R15 0.00010 -0.00526 -0.00223 0.07704 16 R16 0.00006 0.00055 0.00126 0.07746 17 A1 0.13134 -0.10334 0.00138 0.08088 18 A2 -0.00302 -0.01358 -0.00240 0.08292 19 A3 0.00528 -0.00146 0.00080 0.08441 20 A4 0.00276 0.05965 0.00425 0.08743 21 A5 -0.04687 0.01242 0.00032 0.08943 22 A6 -0.02466 0.02191 -0.00394 0.10000 23 A7 0.00331 0.06887 -0.00190 0.12336 24 A8 -0.00043 -0.08702 0.00144 0.14551 25 A9 -0.00307 0.02714 -0.00068 0.16099 26 A10 -0.11885 0.13951 -0.00125 0.17287 27 A11 0.01128 -0.01983 -0.00194 0.18423 28 A12 -0.00500 -0.02087 0.00301 0.32428 29 A13 -0.01487 0.07268 -0.00043 0.35584 30 A14 0.03769 -0.07977 -0.00006 0.37229 31 A15 0.02260 -0.00139 0.00009 0.37230 32 A16 -0.10309 0.07909 0.00000 0.37230 33 A17 0.03710 -0.04195 0.00000 0.37230 34 A18 -0.02495 0.07224 0.00000 0.37230 35 A19 -0.01430 -0.01347 0.00014 0.37230 36 A20 0.02185 -0.02187 0.00004 0.37230 37 A21 0.02203 -0.00143 0.00003 0.37232 38 A22 0.00036 0.09820 -0.00044 0.37285 39 A23 -0.00147 -0.02664 -0.00141 0.37458 40 A24 0.00071 -0.06533 -0.00118 0.38995 41 A25 0.10942 -0.10088 -0.00651 0.45542 42 A26 -0.05077 0.05601 0.02370 1.81812 43 A27 0.02269 0.01642 0.000001000.00000 44 A28 0.01538 -0.03635 0.000001000.00000 45 A29 -0.01183 0.02162 0.000001000.00000 46 A30 -0.02369 0.02159 0.000001000.00000 47 D1 0.05807 -0.07167 0.000001000.00000 48 D2 0.05997 -0.14806 0.000001000.00000 49 D3 0.14380 -0.06364 0.000001000.00000 50 D4 0.14570 -0.14003 0.000001000.00000 51 D5 0.04011 -0.02966 0.000001000.00000 52 D6 0.04201 -0.10605 0.000001000.00000 53 D7 0.00285 -0.03006 0.000001000.00000 54 D8 -0.03655 0.02926 0.000001000.00000 55 D9 -0.00514 -0.01521 0.000001000.00000 56 D10 0.01009 -0.01238 0.000001000.00000 57 D11 -0.02930 0.04695 0.000001000.00000 58 D12 0.00210 0.00248 0.000001000.00000 59 D13 0.04630 -0.06233 0.000001000.00000 60 D14 0.00691 -0.00301 0.000001000.00000 61 D15 0.03831 -0.04748 0.000001000.00000 62 D16 0.07001 -0.04674 0.000001000.00000 63 D17 0.15910 -0.21661 0.000001000.00000 64 D18 0.05004 -0.06323 0.000001000.00000 65 D19 0.06833 0.01992 0.000001000.00000 66 D20 0.15742 -0.14995 0.000001000.00000 67 D21 0.04835 0.00343 0.000001000.00000 68 D22 0.00187 0.00790 0.000001000.00000 69 D23 -0.02611 0.00395 0.000001000.00000 70 D24 0.00077 0.00977 0.000001000.00000 71 D25 0.00306 -0.00425 0.000001000.00000 72 D26 -0.02493 -0.00821 0.000001000.00000 73 D27 0.00195 -0.00238 0.000001000.00000 74 D28 0.03471 -0.00370 0.000001000.00000 75 D29 0.00673 -0.00765 0.000001000.00000 76 D30 0.03361 -0.00183 0.000001000.00000 77 D31 -0.06648 0.08343 0.000001000.00000 78 D32 -0.06322 0.03747 0.000001000.00000 79 D33 -0.05224 0.08926 0.000001000.00000 80 D34 -0.04899 0.04331 0.000001000.00000 81 D35 -0.15682 0.21454 0.000001000.00000 82 D36 -0.15357 0.16858 0.000001000.00000 83 D37 -0.04438 0.01018 0.000001000.00000 84 D38 -0.04150 0.01861 0.000001000.00000 85 D39 -0.13709 0.05305 0.000001000.00000 86 D40 -0.04776 0.05829 0.000001000.00000 87 D41 -0.04489 0.06672 0.000001000.00000 88 D42 -0.14047 0.10116 0.000001000.00000 RFO step: Lambda0=6.624540787D-05 Lambda=-3.46823286D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.05969604 RMS(Int)= 0.00253960 Iteration 2 RMS(Cart)= 0.00360822 RMS(Int)= 0.00038612 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00038610 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56927 -0.00387 0.00000 -0.00821 -0.00816 2.56111 R2 5.57552 0.00108 0.00000 -0.13486 -0.13480 5.44072 R3 2.02300 0.00013 0.00000 0.00060 0.00060 2.02361 R4 2.03030 -0.00011 0.00000 -0.00079 -0.00079 2.02951 R5 2.61847 -0.00369 0.00000 -0.00105 -0.00090 2.61757 R6 2.03202 -0.00494 0.00000 0.00292 0.00292 2.03494 R7 5.34676 -0.01222 0.00000 -0.21959 -0.21964 5.12712 R8 2.02325 -0.00002 0.00000 -0.00015 -0.00015 2.02311 R9 2.02871 0.00014 0.00000 -0.00021 -0.00021 2.02850 R10 2.62396 -0.00383 0.00000 -0.00529 -0.00544 2.61852 R11 2.02747 0.00013 0.00000 -0.00023 -0.00023 2.02724 R12 2.02320 0.00005 0.00000 0.00007 0.00007 2.02326 R13 2.57152 -0.00492 0.00000 -0.00861 -0.00867 2.56285 R14 2.04312 -0.00738 0.00000 -0.00317 -0.00317 2.03995 R15 2.02761 0.00023 0.00000 0.00031 0.00031 2.02792 R16 2.02528 -0.00022 0.00000 -0.00060 -0.00060 2.02468 A1 1.45070 0.00383 0.00000 0.02245 0.02294 1.47364 A2 2.12642 -0.00103 0.00000 -0.00671 -0.00689 2.11953 A3 2.07772 0.00217 0.00000 0.01707 0.01720 2.09492 A4 1.60933 0.00216 0.00000 0.00734 0.00714 1.61646 A5 1.88322 -0.00924 0.00000 -0.06191 -0.06192 1.82130 A6 2.05027 -0.00039 0.00000 -0.00261 -0.00310 2.04717 A7 2.17658 0.00804 0.00000 0.00299 0.00261 2.17919 A8 2.06103 -0.00456 0.00000 -0.00678 -0.00680 2.05422 A9 2.03686 -0.00369 0.00000 -0.00003 -0.00004 2.03682 A10 1.42970 0.01038 0.00000 0.06951 0.07009 1.49979 A11 2.11530 -0.00057 0.00000 -0.00222 -0.00181 2.11348 A12 2.07294 0.00000 0.00000 0.00345 0.00431 2.07725 A13 1.72405 -0.00196 0.00000 -0.03072 -0.03117 1.69287 A14 1.83115 -0.00837 0.00000 -0.04400 -0.04474 1.78641 A15 2.05289 0.00058 0.00000 0.00088 -0.00041 2.05248 A16 1.54937 0.00572 0.00000 0.03597 0.03587 1.58524 A17 1.71207 -0.00646 0.00000 -0.02866 -0.02890 1.68318 A18 1.73891 -0.00026 0.00000 -0.02425 -0.02429 1.71461 A19 2.06290 0.00171 0.00000 0.01300 0.01333 2.07624 A20 2.11522 -0.00087 0.00000 -0.00348 -0.00329 2.11193 A21 2.05771 -0.00051 0.00000 -0.00371 -0.00440 2.05330 A22 2.16239 0.00802 0.00000 0.00245 0.00252 2.16491 A23 2.06810 -0.00569 0.00000 -0.01580 -0.01596 2.05214 A24 2.04400 -0.00259 0.00000 0.01005 0.00984 2.05384 A25 1.43564 0.00723 0.00000 0.05153 0.05171 1.48735 A26 1.81321 -0.00856 0.00000 -0.06246 -0.06278 1.75043 A27 1.68646 -0.00086 0.00000 -0.00915 -0.00951 1.67695 A28 2.09760 -0.00057 0.00000 0.00089 0.00193 2.09953 A29 2.11110 0.00077 0.00000 0.00464 0.00437 2.11546 A30 2.04694 0.00036 0.00000 -0.00033 -0.00135 2.04559 D1 1.81374 -0.01316 0.00000 -0.10081 -0.10049 1.71325 D2 -1.18126 -0.01100 0.00000 -0.06881 -0.06863 -1.24989 D3 -2.92791 -0.00806 0.00000 -0.07715 -0.07705 -3.00496 D4 0.36028 -0.00590 0.00000 -0.04516 -0.04519 0.31509 D5 -0.04827 -0.00475 0.00000 -0.04284 -0.04274 -0.09101 D6 -3.04327 -0.00259 0.00000 -0.01084 -0.01088 -3.05415 D7 0.04389 -0.00186 0.00000 -0.01430 -0.01429 0.02960 D8 -2.03791 -0.00291 0.00000 -0.02697 -0.02606 -2.06397 D9 2.14618 -0.00061 0.00000 -0.00597 -0.00597 2.14021 D10 -2.08203 -0.00045 0.00000 -0.00602 -0.00622 -2.08825 D11 2.11936 -0.00150 0.00000 -0.01869 -0.01800 2.10136 D12 0.02026 0.00080 0.00000 0.00231 0.00210 0.02236 D13 2.10955 0.00124 0.00000 0.00812 0.00763 2.11718 D14 0.02775 0.00018 0.00000 -0.00455 -0.00414 0.02361 D15 -2.07135 0.00249 0.00000 0.01645 0.01595 -2.05540 D16 -1.82708 0.01063 0.00000 0.08305 0.08295 -1.74413 D17 2.79094 0.00671 0.00000 0.07752 0.07749 2.86842 D18 -0.03587 0.00659 0.00000 0.06966 0.06984 0.03397 D19 1.16976 0.00841 0.00000 0.05094 0.05086 1.22062 D20 -0.49541 0.00449 0.00000 0.04541 0.04540 -0.45002 D21 2.96097 0.00438 0.00000 0.03755 0.03775 2.99872 D22 0.00893 -0.00029 0.00000 -0.00397 -0.00416 0.00477 D23 2.07389 0.00196 0.00000 0.01308 0.01256 2.08645 D24 -2.11085 -0.00045 0.00000 -0.00520 -0.00511 -2.11596 D25 2.11195 0.00027 0.00000 0.00270 0.00217 2.11412 D26 -2.10627 0.00252 0.00000 0.01974 0.01889 -2.08738 D27 -0.00783 0.00011 0.00000 0.00146 0.00122 -0.00660 D28 -2.04579 -0.00280 0.00000 -0.02417 -0.02346 -2.06925 D29 0.01918 -0.00055 0.00000 -0.00712 -0.00675 0.01243 D30 2.11762 -0.00296 0.00000 -0.02540 -0.02441 2.09321 D31 1.73950 -0.01090 0.00000 -0.08290 -0.08270 1.65680 D32 -1.25651 -0.00851 0.00000 -0.05613 -0.05613 -1.31263 D33 0.01984 -0.00675 0.00000 -0.07049 -0.07044 -0.05060 D34 -2.97616 -0.00436 0.00000 -0.04372 -0.04387 -3.02003 D35 -2.78919 -0.00779 0.00000 -0.08964 -0.08957 -2.87876 D36 0.49799 -0.00540 0.00000 -0.06287 -0.06300 0.43499 D37 -1.70373 0.01050 0.00000 0.08121 0.08131 -1.62242 D38 0.06961 0.00470 0.00000 0.03809 0.03822 0.10783 D39 2.95439 0.00730 0.00000 0.06182 0.06186 3.01626 D40 1.29413 0.00788 0.00000 0.05280 0.05273 1.34686 D41 3.06746 0.00208 0.00000 0.00968 0.00965 3.07711 D42 -0.33094 0.00468 0.00000 0.03342 0.03329 -0.29765 Item Value Threshold Converged? Maximum Force 0.013156 0.000450 NO RMS Force 0.005225 0.000300 NO Maximum Displacement 0.174011 0.001800 NO RMS Displacement 0.061011 0.001200 NO Predicted change in Energy=-1.627193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876208 -1.430739 2.181114 2 6 0 1.326257 -0.918860 1.009693 3 6 0 1.204198 0.406488 0.625996 4 6 0 -0.908124 -0.420177 -0.862601 5 6 0 -0.728624 -1.724164 -0.429639 6 6 0 -1.390393 -2.273871 0.618777 7 1 0 1.106827 -2.433495 2.477772 8 1 0 1.661262 -1.611758 0.256528 9 1 0 0.092576 -2.282676 -0.852727 10 1 0 -2.174511 -1.729742 1.109380 11 1 0 -1.302510 -3.317389 0.845221 12 1 0 0.458515 -0.780305 2.926691 13 1 0 1.784639 0.804184 -0.180892 14 1 0 0.749151 1.104652 1.302577 15 1 0 -1.643878 0.191558 -0.377548 16 1 0 -0.553069 -0.103741 -1.821834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355282 0.000000 3 C 2.429273 1.385160 0.000000 4 C 3.670051 2.957469 2.713153 0.000000 5 C 3.078573 2.634905 3.064285 1.385662 0.000000 6 C 2.879105 3.060891 3.730452 2.421414 1.356204 7 H 1.070846 2.120736 3.391763 4.389939 3.510708 8 H 2.086410 1.076844 2.102077 3.045334 2.488979 9 H 3.247163 2.617359 3.264035 2.114332 1.079495 10 H 3.247292 3.594836 4.026514 2.684661 2.111681 11 H 3.176613 3.562359 4.494319 3.386153 2.119665 12 H 1.073972 2.108804 2.694014 4.044270 3.683085 13 H 3.376270 2.143943 1.070581 3.035582 3.573641 14 H 2.686294 2.124485 1.073435 3.124045 3.631335 15 H 3.940740 3.461093 3.027348 1.072768 2.123769 16 H 4.452791 3.494829 3.056173 1.070665 2.143548 6 7 8 9 10 6 C 0.000000 7 H 3.117282 0.000000 8 H 3.143599 2.432401 0.000000 9 H 2.089163 3.484778 2.035031 0.000000 10 H 1.073130 3.624217 3.931212 3.048817 0.000000 11 H 1.071415 3.041611 3.469824 2.428977 1.830515 12 H 3.312954 1.831631 3.044287 4.083507 3.337197 13 H 4.493854 4.243877 2.458319 3.583733 4.874470 14 H 4.057049 3.745330 3.050418 4.068220 4.076631 15 H 2.671190 4.755011 3.818108 3.059886 2.486749 16 H 3.371521 5.164263 3.390717 2.470583 3.723569 11 12 13 14 15 11 H 0.000000 12 H 3.724315 0.000000 13 H 5.250787 3.731793 0.000000 14 H 4.896216 2.505050 1.833902 0.000000 15 H 3.731542 4.035166 3.488369 3.063193 0.000000 16 H 4.242921 4.901992 2.996981 3.594152 1.833856 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 -1.387166 1.257561 0.173733 2 6 0 -1.290304 0.054673 -0.443088 3 6 0 -1.431590 -1.171275 0.186004 4 6 0 1.279993 -1.263394 0.191653 5 6 0 1.343275 -0.028370 -0.433463 6 6 0 1.489441 1.148726 0.224085 7 1 0 -1.391742 2.172138 -0.383259 8 1 0 -0.924967 0.039527 -1.455952 9 1 0 1.109636 0.011266 -1.486626 10 1 0 1.663208 1.159314 1.283000 11 1 0 1.647055 2.065618 -0.307327 12 1 0 -1.669766 1.309733 1.208543 13 1 0 -1.591290 -2.067042 -0.378124 14 1 0 -1.664376 -1.195186 1.233621 15 1 0 1.396464 -1.312950 1.256927 16 1 0 1.403893 -2.169946 -0.364347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4959634 2.8903174 2.0044840 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 218.8905994929 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= 8.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.000020 -0.000122 -0.015084 Ang= -1.73 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=4723793. 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) = -231.550738597 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0022 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 -0.004900049 -0.000389338 -0.005963491 2 6 0.008818142 0.001808730 0.006858760 3 6 -0.024019553 -0.011205692 -0.013936187 4 6 0.021099218 0.008135356 0.016570028 5 6 -0.009328046 -0.003929485 -0.004098708 6 6 0.007740113 0.002876613 0.001084545 7 1 -0.004684526 -0.001772790 -0.001822639 8 1 0.013711323 0.003670434 0.007826762 9 1 -0.011959490 -0.002770883 -0.008013039 10 1 -0.000128422 -0.000953584 0.001178746 11 1 0.003781225 0.001255064 0.004321586 12 1 -0.000435797 -0.001656652 0.001174876 13 1 -0.003686009 -0.000506281 -0.002990873 14 1 0.001975754 0.002270498 -0.000853875 15 1 -0.001831904 0.000727975 -0.003403884 16 1 0.003848020 0.002440034 0.002067392 ------------------------------------------------------------------- Cartesian Forces: Max 0.024019553 RMS 0.007471308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016807683 RMS 0.004198865 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -1.35768 0.00510 0.00718 0.01828 0.01972 Eigenvalues --- 0.03087 0.03679 0.04006 0.05171 0.05223 Eigenvalues --- 0.05360 0.05523 0.05833 0.06730 0.07775 Eigenvalues --- 0.07823 0.08109 0.08157 0.08272 0.08578 Eigenvalues --- 0.08697 0.09961 0.12268 0.14824 0.16079 Eigenvalues --- 0.17462 0.18345 0.32309 0.35489 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37283 0.37413 0.39005 Eigenvalues --- 0.45567 1.799211000.000001000.000001000.00000 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: R2 R7 D17 D35 R14 1 0.57204 -0.49810 -0.21404 0.20982 -0.16994 D36 D2 D20 D4 A10 1 0.16692 -0.15019 -0.14929 -0.14154 0.13890 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03317 -0.04770 0.01115 -1.35768 2 R2 -0.59911 0.57204 -0.01019 0.00510 3 R3 0.00003 0.00054 -0.03126 0.00718 4 R4 0.00014 -0.00526 0.00280 0.01828 5 R5 -0.03629 0.09051 0.00105 0.01972 6 R6 0.00024 -0.11342 -0.00066 0.03087 7 R7 0.57885 -0.49810 -0.00495 0.03679 8 R8 0.00002 -0.00092 0.00398 0.04006 9 R9 0.00012 -0.00663 -0.00601 0.05171 10 R10 -0.03811 0.08216 0.00410 0.05223 11 R11 0.00010 -0.00650 0.00273 0.05360 12 R12 0.00002 -0.00081 0.00231 0.05523 13 R13 0.03193 -0.03987 0.00231 0.05833 14 R14 0.00033 -0.16994 0.00613 0.06730 15 R15 0.00011 -0.00527 0.00108 0.07775 16 R16 0.00005 0.00054 0.00072 0.07823 17 A1 0.13030 -0.10415 0.00142 0.08109 18 A2 -0.00386 -0.01284 -0.00075 0.08157 19 A3 0.01021 -0.00480 0.00048 0.08272 20 A4 0.00452 0.06043 0.00293 0.08578 21 A5 -0.04970 0.01304 0.00135 0.08697 22 A6 -0.02549 0.02396 -0.00212 0.09961 23 A7 0.00302 0.06850 -0.00173 0.12268 24 A8 -0.00017 -0.08592 0.00140 0.14824 25 A9 -0.00326 0.02831 -0.00074 0.16079 26 A10 -0.11812 0.13890 -0.00036 0.17462 27 A11 0.01198 -0.02189 -0.00113 0.18345 28 A12 -0.00663 -0.01757 0.00314 0.32309 29 A13 -0.01531 0.07478 0.00070 0.35489 30 A14 0.03758 -0.08098 0.00008 0.37229 31 A15 0.02332 -0.00164 0.00005 0.37230 32 A16 -0.09966 0.07263 0.00000 0.37230 33 A17 0.03636 -0.04101 0.00000 0.37230 34 A18 -0.02673 0.07551 -0.00004 0.37230 35 A19 -0.01505 -0.01146 0.00011 0.37230 36 A20 0.02087 -0.02138 0.00014 0.37230 37 A21 0.02201 -0.00085 0.00004 0.37232 38 A22 0.00141 0.09760 -0.00062 0.37283 39 A23 -0.00254 -0.02624 -0.00051 0.37413 40 A24 0.00061 -0.06416 0.00082 0.39005 41 A25 0.11132 -0.10333 -0.00083 0.45567 42 A26 -0.05318 0.05568 0.01222 1.79921 43 A27 0.02189 0.01880 0.000001000.00000 44 A28 0.01900 -0.03854 0.000001000.00000 45 A29 -0.01312 0.02191 0.000001000.00000 46 A30 -0.02416 0.02325 0.000001000.00000 47 D1 0.05546 -0.07415 0.000001000.00000 48 D2 0.05860 -0.15019 0.000001000.00000 49 D3 0.14090 -0.06549 0.000001000.00000 50 D4 0.14405 -0.14154 0.000001000.00000 51 D5 0.03811 -0.02957 0.000001000.00000 52 D6 0.04125 -0.10562 0.000001000.00000 53 D7 0.00324 -0.02898 0.000001000.00000 54 D8 -0.03360 0.02642 0.000001000.00000 55 D9 -0.00244 -0.01521 0.000001000.00000 56 D10 0.00827 -0.01147 0.000001000.00000 57 D11 -0.02858 0.04393 0.000001000.00000 58 D12 0.00258 0.00229 0.000001000.00000 59 D13 0.04327 -0.05839 0.000001000.00000 60 D14 0.00642 -0.00299 0.000001000.00000 61 D15 0.03758 -0.04463 0.000001000.00000 62 D16 0.07327 -0.04327 0.000001000.00000 63 D17 0.16203 -0.21404 0.000001000.00000 64 D18 0.05080 -0.06006 0.000001000.00000 65 D19 0.07043 0.02147 0.000001000.00000 66 D20 0.15919 -0.14929 0.000001000.00000 67 D21 0.04796 0.00468 0.000001000.00000 68 D22 0.00195 0.00620 0.000001000.00000 69 D23 -0.02404 0.00134 0.000001000.00000 70 D24 0.00138 0.00695 0.000001000.00000 71 D25 0.00231 -0.00262 0.000001000.00000 72 D26 -0.02368 -0.00748 0.000001000.00000 73 D27 0.00174 -0.00187 0.000001000.00000 74 D28 0.03217 -0.00190 0.000001000.00000 75 D29 0.00618 -0.00676 0.000001000.00000 76 D30 0.03160 -0.00115 0.000001000.00000 77 D31 -0.06879 0.07933 0.000001000.00000 78 D32 -0.06522 0.03643 0.000001000.00000 79 D33 -0.05325 0.08668 0.000001000.00000 80 D34 -0.04968 0.04378 0.000001000.00000 81 D35 -0.15869 0.20982 0.000001000.00000 82 D36 -0.15513 0.16692 0.000001000.00000 83 D37 -0.04270 0.01505 0.000001000.00000 84 D38 -0.03975 0.01943 0.000001000.00000 85 D39 -0.13576 0.05605 0.000001000.00000 86 D40 -0.04656 0.06147 0.000001000.00000 87 D41 -0.04361 0.06584 0.000001000.00000 88 D42 -0.13961 0.10246 0.000001000.00000 RFO step: Lambda0=9.160699607D-05 Lambda=-3.08785764D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.05580518 RMS(Int)= 0.00235802 Iteration 2 RMS(Cart)= 0.00337291 RMS(Int)= 0.00028263 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00028262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56111 -0.00120 0.00000 -0.00214 -0.00212 2.55899 R2 5.44072 -0.00116 0.00000 -0.14852 -0.14845 5.29227 R3 2.02361 0.00015 0.00000 0.00075 0.00075 2.02436 R4 2.02951 -0.00002 0.00000 -0.00033 -0.00033 2.02919 R5 2.61757 0.00043 0.00000 0.00362 0.00379 2.62136 R6 2.03494 -0.00357 0.00000 0.00181 0.00181 2.03675 R7 5.12712 -0.01681 0.00000 -0.21873 -0.21880 4.90831 R8 2.02311 0.00007 0.00000 0.00018 0.00018 2.02329 R9 2.02850 0.00010 0.00000 0.00006 0.00006 2.02856 R10 2.61852 0.00156 0.00000 0.00497 0.00480 2.62332 R11 2.02724 0.00013 0.00000 0.00023 0.00023 2.02747 R12 2.02326 0.00015 0.00000 0.00046 0.00046 2.02373 R13 2.56285 -0.00133 0.00000 -0.00136 -0.00139 2.56147 R14 2.03995 -0.00452 0.00000 -0.00081 -0.00081 2.03914 R15 2.02792 0.00015 0.00000 0.00047 0.00047 2.02839 R16 2.02468 0.00000 0.00000 -0.00003 -0.00003 2.02466 A1 1.47364 0.00269 0.00000 0.02851 0.02869 1.50233 A2 2.11953 -0.00048 0.00000 -0.00243 -0.00279 2.11674 A3 2.09492 0.00138 0.00000 0.01003 0.01031 2.10523 A4 1.61646 0.00224 0.00000 0.01646 0.01632 1.63278 A5 1.82130 -0.00730 0.00000 -0.06143 -0.06134 1.75996 A6 2.04717 -0.00040 0.00000 -0.00418 -0.00425 2.04292 A7 2.17919 0.00472 0.00000 0.00252 0.00221 2.18140 A8 2.05422 -0.00270 0.00000 -0.00151 -0.00161 2.05262 A9 2.03682 -0.00223 0.00000 -0.00575 -0.00577 2.03105 A10 1.49979 0.00832 0.00000 0.06343 0.06381 1.56360 A11 2.11348 -0.00049 0.00000 -0.00239 -0.00235 2.11113 A12 2.07725 0.00028 0.00000 0.00365 0.00438 2.08163 A13 1.69287 -0.00092 0.00000 -0.01917 -0.01936 1.67351 A14 1.78641 -0.00671 0.00000 -0.04159 -0.04216 1.74425 A15 2.05248 -0.00001 0.00000 -0.00202 -0.00282 2.04966 A16 1.58524 0.00468 0.00000 0.03662 0.03632 1.62156 A17 1.68318 -0.00455 0.00000 -0.02095 -0.02106 1.66212 A18 1.71461 0.00001 0.00000 -0.01458 -0.01451 1.70010 A19 2.07624 0.00104 0.00000 0.00789 0.00810 2.08434 A20 2.11193 -0.00051 0.00000 -0.00249 -0.00238 2.10956 A21 2.05330 -0.00059 0.00000 -0.00575 -0.00605 2.04725 A22 2.16491 0.00487 0.00000 0.00292 0.00296 2.16786 A23 2.05214 -0.00290 0.00000 -0.01082 -0.01098 2.04116 A24 2.05384 -0.00221 0.00000 0.00412 0.00394 2.05777 A25 1.48735 0.00442 0.00000 0.04641 0.04641 1.53375 A26 1.75043 -0.00661 0.00000 -0.06056 -0.06074 1.68969 A27 1.67695 0.00005 0.00000 -0.00057 -0.00076 1.67620 A28 2.09953 -0.00007 0.00000 0.00225 0.00316 2.10269 A29 2.11546 0.00061 0.00000 0.00365 0.00322 2.11868 A30 2.04559 -0.00006 0.00000 -0.00265 -0.00325 2.04234 D1 1.71325 -0.01066 0.00000 -0.09501 -0.09470 1.61855 D2 -1.24989 -0.00900 0.00000 -0.06203 -0.06175 -1.31163 D3 -3.00496 -0.00634 0.00000 -0.05796 -0.05788 -3.06284 D4 0.31509 -0.00467 0.00000 -0.02497 -0.02493 0.29016 D5 -0.09101 -0.00381 0.00000 -0.04068 -0.04063 -0.13163 D6 -3.05415 -0.00215 0.00000 -0.00770 -0.00767 -3.06182 D7 0.02960 -0.00123 0.00000 -0.01094 -0.01079 0.01881 D8 -2.06397 -0.00181 0.00000 -0.02022 -0.01936 -2.08333 D9 2.14021 -0.00029 0.00000 -0.00380 -0.00349 2.13672 D10 -2.08825 -0.00054 0.00000 -0.00691 -0.00731 -2.09555 D11 2.10136 -0.00112 0.00000 -0.01620 -0.01588 2.08549 D12 0.02236 0.00040 0.00000 0.00022 0.00000 0.02236 D13 2.11718 0.00059 0.00000 0.00418 0.00377 2.12095 D14 0.02361 0.00001 0.00000 -0.00510 -0.00480 0.01881 D15 -2.05540 0.00153 0.00000 0.01132 0.01108 -2.04432 D16 -1.74413 0.00844 0.00000 0.08170 0.08170 -1.66243 D17 2.86842 0.00453 0.00000 0.06607 0.06602 2.93445 D18 0.03397 0.00537 0.00000 0.06928 0.06944 0.10341 D19 1.22062 0.00674 0.00000 0.04940 0.04948 1.27010 D20 -0.45002 0.00283 0.00000 0.03376 0.03381 -0.41621 D21 2.99872 0.00367 0.00000 0.03698 0.03723 3.03594 D22 0.00477 -0.00003 0.00000 -0.00141 -0.00160 0.00317 D23 2.08645 0.00130 0.00000 0.00992 0.00951 2.09596 D24 -2.11596 -0.00035 0.00000 -0.00388 -0.00399 -2.11995 D25 2.11412 0.00032 0.00000 0.00273 0.00251 2.11663 D26 -2.08738 0.00165 0.00000 0.01406 0.01362 -2.07376 D27 -0.00660 0.00000 0.00000 0.00026 0.00012 -0.00649 D28 -2.06925 -0.00181 0.00000 -0.01688 -0.01633 -2.08558 D29 0.01243 -0.00048 0.00000 -0.00556 -0.00522 0.00721 D30 2.09321 -0.00213 0.00000 -0.01936 -0.01872 2.07448 D31 1.65680 -0.00819 0.00000 -0.07899 -0.07891 1.57789 D32 -1.31263 -0.00624 0.00000 -0.05298 -0.05298 -1.36562 D33 -0.05060 -0.00569 0.00000 -0.07621 -0.07620 -0.12680 D34 -3.02003 -0.00374 0.00000 -0.05021 -0.05028 -3.07031 D35 -2.87876 -0.00537 0.00000 -0.07394 -0.07395 -2.95271 D36 0.43499 -0.00342 0.00000 -0.04794 -0.04802 0.38697 D37 -1.62242 0.00870 0.00000 0.07881 0.07892 -1.54350 D38 0.10783 0.00360 0.00000 0.03553 0.03563 0.14347 D39 3.01626 0.00600 0.00000 0.05171 0.05175 3.06800 D40 1.34686 0.00668 0.00000 0.05143 0.05141 1.39827 D41 3.07711 0.00158 0.00000 0.00815 0.00813 3.08524 D42 -0.29765 0.00399 0.00000 0.02433 0.02424 -0.27341 Item Value Threshold Converged? Maximum Force 0.016808 0.000450 NO RMS Force 0.004199 0.000300 NO Maximum Displacement 0.169109 0.001800 NO RMS Displacement 0.057051 0.001200 NO Predicted change in Energy=-1.359786D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848577 -1.445183 2.170634 2 6 0 1.339763 -0.927729 1.019664 3 6 0 1.154049 0.378740 0.592020 4 6 0 -0.871131 -0.396886 -0.837445 5 6 0 -0.735345 -1.719997 -0.439897 6 6 0 -1.351773 -2.258136 0.640715 7 1 0 1.087651 -2.443002 2.478477 8 1 0 1.743561 -1.615834 0.295012 9 1 0 0.041707 -2.296790 -0.917267 10 1 0 -2.094049 -1.699463 1.178350 11 1 0 -1.268229 -3.301655 0.868726 12 1 0 0.369027 -0.812687 2.893840 13 1 0 1.719634 0.776329 -0.225529 14 1 0 0.664710 1.079140 1.241881 15 1 0 -1.586430 0.231354 -0.342722 16 1 0 -0.503197 -0.068235 -1.787951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354162 0.000000 3 C 2.431467 1.387167 0.000000 4 C 3.620064 2.935763 2.597368 0.000000 5 C 3.065812 2.657834 3.006553 1.388202 0.000000 6 C 2.800550 3.026210 3.637943 2.424917 1.355470 7 H 1.071245 2.118430 3.394902 4.361050 3.516100 8 H 2.085204 1.077804 2.100967 3.099179 2.587647 9 H 3.303242 2.703882 3.267065 2.109332 1.079066 10 H 3.115819 3.523040 3.900365 2.693634 2.113107 11 H 3.101986 3.529862 4.414669 3.392107 2.120873 12 H 1.073800 2.113788 2.708162 3.953906 3.627210 13 H 3.381635 2.144440 1.070676 2.909113 3.507780 14 H 2.696034 2.128991 1.073468 2.976753 3.552985 15 H 3.880335 3.429603 2.899257 1.072888 2.131094 16 H 4.403825 3.466689 2.934367 1.070910 2.144635 6 7 8 9 10 6 C 0.000000 7 H 3.059793 0.000000 8 H 3.180118 2.425271 0.000000 9 H 2.090595 3.556186 2.197642 0.000000 10 H 1.073378 3.516588 3.938849 3.051207 0.000000 11 H 1.071402 2.979724 3.498860 2.432172 1.828897 12 H 3.182302 1.829446 3.047671 4.102955 3.129859 13 H 4.403622 4.251487 2.448261 3.569033 4.758634 14 H 3.945252 3.756799 3.053419 4.055485 3.916047 15 H 2.686964 4.718268 3.861043 3.061445 2.509859 16 H 3.378485 5.135438 3.432452 2.453868 3.740408 11 12 13 14 15 11 H 0.000000 12 H 3.602312 0.000000 13 H 5.172492 3.752276 0.000000 14 H 4.802798 2.528915 1.832443 0.000000 15 H 3.748468 3.922904 3.352728 2.880510 0.000000 16 H 4.254199 4.820182 2.845247 3.443887 1.830801 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 -1.388589 1.226979 0.178806 2 6 0 -1.304928 0.029740 -0.448390 3 6 0 -1.332483 -1.203832 0.185465 4 6 0 1.264670 -1.235703 0.195444 5 6 0 1.352683 -0.001507 -0.433937 6 6 0 1.411347 1.184655 0.219419 7 1 0 -1.433086 2.143009 -0.374796 8 1 0 -1.011481 0.028634 -1.485477 9 1 0 1.186082 0.016852 -1.499906 10 1 0 1.523646 1.213409 1.286520 11 1 0 1.545694 2.106874 -0.309130 12 1 0 -1.604975 1.280205 1.229229 13 1 0 -1.451218 -2.108439 -0.374835 14 1 0 -1.522353 -1.247332 1.241112 15 1 0 1.357746 -1.290850 1.262863 16 1 0 1.393742 -2.144348 -0.356419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4692162 3.0096921 2.0602490 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 220.1346616405 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= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.000234 -0.000388 -0.013169 Ang= 1.51 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=4723973. 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) = -231.564382620 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0022 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 -0.003688455 -0.000655147 -0.006620678 2 6 0.006900537 0.000183461 0.006748085 3 6 -0.026680199 -0.010473434 -0.016812436 4 6 0.024388166 0.010159712 0.018642630 5 6 -0.008532431 -0.004293794 -0.002244270 6 6 0.006917986 0.003176647 -0.000363041 7 1 -0.003617745 -0.001377147 -0.001553138 8 1 0.010766415 0.003312492 0.007058265 9 1 -0.009778460 -0.002471155 -0.005585140 10 1 -0.000078188 -0.000782956 0.000742415 11 1 0.003226886 0.000891810 0.002985765 12 1 -0.000187270 -0.000838819 0.000638804 13 1 -0.001677186 -0.000213438 -0.001367462 14 1 0.002029432 0.001969608 -0.000522671 15 1 -0.001918308 0.000164782 -0.002836415 16 1 0.001928818 0.001247380 0.001089288 ------------------------------------------------------------------- Cartesian Forces: Max 0.026680199 RMS 0.007686329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019983221 RMS 0.003728923 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 --- -1.35426 0.00478 0.00545 0.01821 0.01962 Eigenvalues --- 0.03122 0.03757 0.04168 0.05216 0.05273 Eigenvalues --- 0.05521 0.05625 0.05916 0.06779 0.07834 Eigenvalues --- 0.07876 0.08041 0.08111 0.08148 0.08375 Eigenvalues --- 0.08602 0.09802 0.12413 0.15075 0.16088 Eigenvalues --- 0.17691 0.18266 0.32169 0.35386 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37278 0.37365 0.39014 Eigenvalues --- 0.45551 1.777101000.000001000.000001000.00000 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: R2 R7 D17 D35 R14 1 0.56920 -0.50525 -0.21087 0.20514 -0.17066 D36 D2 D20 D4 A10 1 0.16515 -0.15223 -0.14861 -0.14296 0.13806 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03215 -0.04747 0.01331 -1.35426 2 R2 -0.60297 0.56920 -0.02682 0.00478 3 R3 0.00004 0.00057 -0.01393 0.00545 4 R4 0.00014 -0.00528 0.00144 0.01821 5 R5 -0.03625 0.09185 0.00012 0.01962 6 R6 0.00028 -0.11384 0.00032 0.03122 7 R7 0.57505 -0.50525 -0.00460 0.03757 8 R8 0.00002 -0.00092 0.00191 0.04168 9 R9 0.00013 -0.00665 0.00477 0.05216 10 R10 -0.03700 0.08122 -0.00011 0.05273 11 R11 0.00010 -0.00651 0.00078 0.05521 12 R12 0.00003 -0.00080 -0.00377 0.05625 13 R13 0.03187 -0.04075 0.00083 0.05916 14 R14 0.00033 -0.17066 0.00414 0.06779 15 R15 0.00012 -0.00526 0.00043 0.07834 16 R16 0.00005 0.00054 0.00079 0.07876 17 A1 0.12953 -0.10481 -0.00019 0.08041 18 A2 -0.00588 -0.01157 0.00133 0.08111 19 A3 0.01441 -0.00801 0.00040 0.08148 20 A4 0.00654 0.06163 -0.00116 0.08375 21 A5 -0.05221 0.01305 0.00202 0.08602 22 A6 -0.02604 0.02566 -0.00108 0.09802 23 A7 0.00274 0.06734 -0.00150 0.12413 24 A8 0.00025 -0.08434 0.00167 0.15075 25 A9 -0.00365 0.02975 -0.00031 0.16088 26 A10 -0.11725 0.13806 0.00039 0.17691 27 A11 0.01333 -0.02473 -0.00005 0.18266 28 A12 -0.00787 -0.01498 0.00095 0.32169 29 A13 -0.01592 0.07730 0.00013 0.35386 30 A14 0.03770 -0.08219 0.00017 0.37229 31 A15 0.02383 -0.00190 0.00001 0.37230 32 A16 -0.09696 0.06730 0.00000 0.37230 33 A17 0.03604 -0.04011 0.00001 0.37230 34 A18 -0.02812 0.07864 -0.00004 0.37230 35 A19 -0.01519 -0.01026 0.00003 0.37230 36 A20 0.02101 -0.02214 0.00007 0.37230 37 A21 0.02207 -0.00088 0.00001 0.37232 38 A22 0.00225 0.09642 -0.00019 0.37278 39 A23 -0.00347 -0.02549 -0.00115 0.37365 40 A24 0.00058 -0.06288 -0.00144 0.39014 41 A25 0.11237 -0.10519 0.00083 0.45551 42 A26 -0.05520 0.05491 0.00558 1.77710 43 A27 0.02182 0.02084 0.000001000.00000 44 A28 0.02222 -0.04057 0.000001000.00000 45 A29 -0.01477 0.02256 0.000001000.00000 46 A30 -0.02445 0.02448 0.000001000.00000 47 D1 0.05260 -0.07662 0.000001000.00000 48 D2 0.05683 -0.15223 0.000001000.00000 49 D3 0.13901 -0.06735 0.000001000.00000 50 D4 0.14324 -0.14296 0.000001000.00000 51 D5 0.03646 -0.02975 0.000001000.00000 52 D6 0.04068 -0.10535 0.000001000.00000 53 D7 0.00352 -0.02787 0.000001000.00000 54 D8 -0.03048 0.02379 0.000001000.00000 55 D9 0.00051 -0.01540 0.000001000.00000 56 D10 0.00568 -0.01039 0.000001000.00000 57 D11 -0.02833 0.04127 0.000001000.00000 58 D12 0.00267 0.00209 0.000001000.00000 59 D13 0.04003 -0.05466 0.000001000.00000 60 D14 0.00602 -0.00299 0.000001000.00000 61 D15 0.03701 -0.04218 0.000001000.00000 62 D16 0.07556 -0.03888 0.000001000.00000 63 D17 0.16403 -0.21087 0.000001000.00000 64 D18 0.05131 -0.05634 0.000001000.00000 65 D19 0.07179 0.02338 0.000001000.00000 66 D20 0.16026 -0.14861 0.000001000.00000 67 D21 0.04755 0.00591 0.000001000.00000 68 D22 0.00224 0.00429 0.000001000.00000 69 D23 -0.02217 -0.00146 0.000001000.00000 70 D24 0.00263 0.00345 0.000001000.00000 71 D25 0.00121 -0.00044 0.000001000.00000 72 D26 -0.02320 -0.00619 0.000001000.00000 73 D27 0.00159 -0.00128 0.000001000.00000 74 D28 0.02998 -0.00019 0.000001000.00000 75 D29 0.00557 -0.00594 0.000001000.00000 76 D30 0.03037 -0.00104 0.000001000.00000 77 D31 -0.07037 0.07470 0.000001000.00000 78 D32 -0.06655 0.03470 0.000001000.00000 79 D33 -0.05421 0.08357 0.000001000.00000 80 D34 -0.05040 0.04357 0.000001000.00000 81 D35 -0.15988 0.20514 0.000001000.00000 82 D36 -0.15606 0.16515 0.000001000.00000 83 D37 -0.04108 0.01988 0.000001000.00000 84 D38 -0.03836 0.02048 0.000001000.00000 85 D39 -0.13478 0.05902 0.000001000.00000 86 D40 -0.04535 0.06435 0.000001000.00000 87 D41 -0.04263 0.06495 0.000001000.00000 88 D42 -0.13905 0.10350 0.000001000.00000 RFO step: Lambda0=1.308668905D-04 Lambda=-2.85147679D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.05264327 RMS(Int)= 0.00206614 Iteration 2 RMS(Cart)= 0.00294552 RMS(Int)= 0.00023683 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00023682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55899 -0.00259 0.00000 -0.00686 -0.00685 2.55215 R2 5.29227 -0.00186 0.00000 -0.15899 -0.15889 5.13338 R3 2.02436 0.00003 0.00000 0.00043 0.00043 2.02479 R4 2.02919 0.00002 0.00000 0.00000 0.00000 2.02918 R5 2.62136 0.00184 0.00000 0.00369 0.00380 2.62517 R6 2.03675 -0.00283 0.00000 0.00112 0.00112 2.03788 R7 4.90831 -0.01998 0.00000 -0.21589 -0.21599 4.69232 R8 2.02329 0.00008 0.00000 0.00030 0.00030 2.02359 R9 2.02856 0.00004 0.00000 0.00018 0.00018 2.02874 R10 2.62332 0.00218 0.00000 0.00383 0.00370 2.62703 R11 2.02747 0.00007 0.00000 0.00037 0.00037 2.02783 R12 2.02373 0.00008 0.00000 0.00036 0.00036 2.02408 R13 2.56147 -0.00303 0.00000 -0.00872 -0.00874 2.55273 R14 2.03914 -0.00325 0.00000 0.00027 0.00027 2.03941 R15 2.02839 0.00002 0.00000 0.00033 0.00033 2.02872 R16 2.02466 0.00002 0.00000 0.00003 0.00003 2.02469 A1 1.50233 0.00192 0.00000 0.03354 0.03378 1.53611 A2 2.11674 -0.00022 0.00000 -0.00058 -0.00118 2.11557 A3 2.10523 0.00079 0.00000 0.00574 0.00615 2.11138 A4 1.63278 0.00229 0.00000 0.02155 0.02132 1.65410 A5 1.75996 -0.00602 0.00000 -0.06183 -0.06178 1.69817 A6 2.04292 -0.00021 0.00000 -0.00397 -0.00382 2.03910 A7 2.18140 0.00177 0.00000 -0.00326 -0.00355 2.17784 A8 2.05262 -0.00153 0.00000 0.00178 0.00165 2.05426 A9 2.03105 -0.00045 0.00000 -0.00437 -0.00442 2.02663 A10 1.56360 0.00663 0.00000 0.05567 0.05598 1.61958 A11 2.11113 -0.00060 0.00000 -0.00352 -0.00377 2.10736 A12 2.08163 0.00037 0.00000 0.00272 0.00322 2.08485 A13 1.67351 0.00027 0.00000 -0.00754 -0.00764 1.66587 A14 1.74425 -0.00530 0.00000 -0.03591 -0.03628 1.70797 A15 2.04966 -0.00029 0.00000 -0.00317 -0.00353 2.04613 A16 1.62156 0.00469 0.00000 0.03980 0.03968 1.66124 A17 1.66212 -0.00344 0.00000 -0.01579 -0.01588 1.64624 A18 1.70010 0.00020 0.00000 -0.00687 -0.00683 1.69327 A19 2.08434 0.00042 0.00000 0.00289 0.00297 2.08731 A20 2.10956 -0.00051 0.00000 -0.00350 -0.00361 2.10594 A21 2.04725 -0.00039 0.00000 -0.00490 -0.00504 2.04221 A22 2.16786 0.00198 0.00000 -0.00339 -0.00338 2.16449 A23 2.04116 -0.00077 0.00000 -0.00416 -0.00432 2.03685 A24 2.05777 -0.00145 0.00000 0.00297 0.00279 2.06056 A25 1.53375 0.00253 0.00000 0.04189 0.04200 1.57575 A26 1.68969 -0.00528 0.00000 -0.05904 -0.05913 1.63056 A27 1.67620 0.00088 0.00000 0.00828 0.00807 1.68427 A28 2.10269 0.00011 0.00000 0.00327 0.00403 2.10671 A29 2.11868 0.00036 0.00000 0.00120 0.00061 2.11929 A30 2.04234 -0.00009 0.00000 -0.00286 -0.00307 2.03927 D1 1.61855 -0.00904 0.00000 -0.09063 -0.09033 1.52822 D2 -1.31163 -0.00775 0.00000 -0.05646 -0.05619 -1.36782 D3 -3.06284 -0.00519 0.00000 -0.04505 -0.04493 -3.10777 D4 0.29016 -0.00391 0.00000 -0.01088 -0.01078 0.27938 D5 -0.13163 -0.00319 0.00000 -0.03872 -0.03871 -0.17034 D6 -3.06182 -0.00191 0.00000 -0.00455 -0.00456 -3.06638 D7 0.01881 -0.00075 0.00000 -0.00685 -0.00668 0.01213 D8 -2.08333 -0.00101 0.00000 -0.01343 -0.01267 -2.09600 D9 2.13672 -0.00012 0.00000 -0.00123 -0.00067 2.13605 D10 -2.09555 -0.00050 0.00000 -0.00640 -0.00697 -2.10252 D11 2.08549 -0.00076 0.00000 -0.01298 -0.01296 2.07253 D12 0.02236 0.00014 0.00000 -0.00077 -0.00096 0.02140 D13 2.12095 0.00020 0.00000 0.00305 0.00264 2.12359 D14 0.01881 -0.00006 0.00000 -0.00353 -0.00335 0.01546 D15 -2.04432 0.00084 0.00000 0.00868 0.00865 -2.03567 D16 -1.66243 0.00699 0.00000 0.08192 0.08188 -1.58055 D17 2.93445 0.00272 0.00000 0.05737 0.05731 2.99176 D18 0.10341 0.00470 0.00000 0.07260 0.07270 0.17611 D19 1.27010 0.00560 0.00000 0.04880 0.04888 1.31898 D20 -0.41621 0.00133 0.00000 0.02425 0.02431 -0.39190 D21 3.03594 0.00331 0.00000 0.03947 0.03970 3.07564 D22 0.00317 0.00015 0.00000 0.00037 0.00016 0.00333 D23 2.09596 0.00082 0.00000 0.00690 0.00656 2.10252 D24 -2.11995 -0.00022 0.00000 -0.00243 -0.00269 -2.12263 D25 2.11663 0.00033 0.00000 0.00289 0.00291 2.11954 D26 -2.07376 0.00100 0.00000 0.00942 0.00931 -2.06445 D27 -0.00649 -0.00004 0.00000 0.00009 0.00006 -0.00642 D28 -2.08558 -0.00105 0.00000 -0.01012 -0.00976 -2.09534 D29 0.00721 -0.00038 0.00000 -0.00358 -0.00336 0.00385 D30 2.07448 -0.00142 0.00000 -0.01291 -0.01261 2.06188 D31 1.57789 -0.00621 0.00000 -0.07592 -0.07587 1.50203 D32 -1.36562 -0.00457 0.00000 -0.04883 -0.04885 -1.41446 D33 -0.12680 -0.00499 0.00000 -0.08097 -0.08096 -0.20776 D34 -3.07031 -0.00335 0.00000 -0.05388 -0.05394 -3.12425 D35 -2.95271 -0.00317 0.00000 -0.06000 -0.06000 -3.01271 D36 0.38697 -0.00152 0.00000 -0.03291 -0.03298 0.35399 D37 -1.54350 0.00759 0.00000 0.07811 0.07807 -1.46543 D38 0.14347 0.00296 0.00000 0.03432 0.03437 0.17784 D39 3.06800 0.00502 0.00000 0.04285 0.04281 3.11081 D40 1.39827 0.00601 0.00000 0.05003 0.04996 1.44822 D41 3.08524 0.00138 0.00000 0.00624 0.00626 3.09150 D42 -0.27341 0.00344 0.00000 0.01477 0.01470 -0.25872 Item Value Threshold Converged? Maximum Force 0.019983 0.000450 NO RMS Force 0.003729 0.000300 NO Maximum Displacement 0.169019 0.001800 NO RMS Displacement 0.053689 0.001200 NO Predicted change in Energy=-1.197380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818162 -1.458278 2.151063 2 6 0 1.350913 -0.932487 1.026930 3 6 0 1.107492 0.353370 0.560948 4 6 0 -0.831196 -0.378562 -0.807046 5 6 0 -0.741933 -1.717759 -0.444926 6 6 0 -1.314049 -2.241261 0.661156 7 1 0 1.069579 -2.448448 2.474173 8 1 0 1.819177 -1.609260 0.330043 9 1 0 -0.011294 -2.314276 -0.969359 10 1 0 -2.011786 -1.667559 1.241284 11 1 0 -1.241999 -3.286327 0.886063 12 1 0 0.279586 -0.843338 2.847358 13 1 0 1.666432 0.752905 -0.260422 14 1 0 0.588549 1.052875 1.188582 15 1 0 -1.531032 0.260872 -0.304194 16 1 0 -0.458077 -0.042503 -1.753144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350539 0.000000 3 C 2.427807 1.389180 0.000000 4 C 3.554796 2.903773 2.483071 0.000000 5 C 3.039800 2.676381 2.953258 1.390162 0.000000 6 C 2.716470 2.991438 3.550494 2.420416 1.350847 7 H 1.071470 2.114664 3.392942 4.320159 3.512352 8 H 2.083492 1.078399 2.100411 3.135613 2.677991 9 H 3.340323 2.783902 3.272591 2.108453 1.079210 10 H 2.979950 3.448770 3.778479 2.692761 2.111480 11 H 3.030882 3.504796 4.344329 3.389761 2.117074 12 H 1.073798 2.114154 2.710204 3.847664 3.556297 13 H 3.379963 2.144148 1.070836 2.795919 3.455206 14 H 2.699070 2.132836 1.073561 2.836762 3.480653 15 H 3.808211 3.391401 2.778279 1.073082 2.134822 16 H 4.344656 3.434141 2.821833 1.071100 2.144409 6 7 8 9 10 6 C 0.000000 7 H 3.001939 0.000000 8 H 3.213435 2.421452 0.000000 9 H 2.088320 3.611675 2.352895 0.000000 10 H 1.073555 3.409488 3.938278 3.050762 0.000000 11 H 1.071418 2.927033 3.534475 2.429426 1.827338 12 H 3.045216 1.827495 3.048582 4.100682 2.917053 13 H 4.324073 4.252400 2.439632 3.567205 4.652209 14 H 3.840493 3.760771 3.055896 4.044036 3.763679 15 H 2.690660 4.671500 3.888901 3.063239 2.517631 16 H 3.375806 5.098285 3.461254 2.444358 3.744518 11 12 13 14 15 11 H 0.000000 12 H 3.482828 0.000000 13 H 5.107719 3.758940 0.000000 14 H 4.719226 2.538231 1.830690 0.000000 15 H 3.752715 3.798670 3.235397 2.710770 0.000000 16 H 4.254685 4.727589 2.715590 3.308932 1.828312 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 -1.372374 1.202597 0.181991 2 6 0 -1.316962 0.010892 -0.451036 3 6 0 -1.247860 -1.222012 0.185353 4 6 0 1.235170 -1.213406 0.196742 5 6 0 1.359346 0.019569 -0.433259 6 6 0 1.343891 1.204496 0.215199 7 1 0 -1.455474 2.119318 -0.366430 8 1 0 -1.094305 0.013629 -1.506196 9 1 0 1.258548 0.027492 -1.507722 10 1 0 1.394890 1.243658 1.286827 11 1 0 1.470982 2.130062 -0.309313 12 1 0 -1.521813 1.257832 1.243905 13 1 0 -1.343809 -2.131613 -0.371522 14 1 0 -1.399341 -1.277441 1.246728 15 1 0 1.311359 -1.272497 1.265484 16 1 0 1.371696 -2.123253 -0.351705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4719349 3.1372279 2.1225246 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 221.7366732502 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= 8.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000104 -0.000511 -0.009128 Ang= 1.05 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=4724095. 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) = -231.576324888 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -0.002215662 -0.001393826 -0.004371600 2 6 0.006149654 -0.001066033 0.005445678 3 6 -0.029669932 -0.009167338 -0.020607442 4 6 0.027820297 0.013482933 0.019575691 5 6 -0.006391236 -0.004874736 -0.002663234 6 6 0.003943618 0.000987619 0.000649133 7 1 -0.002999647 -0.001281410 -0.001333637 8 1 0.008721491 0.003022176 0.006676496 9 1 -0.008428294 -0.001838917 -0.003901276 10 1 -0.000159450 -0.000664193 0.000343130 11 1 0.002675514 0.000528587 0.002353029 12 1 0.000057625 -0.000348956 0.000356057 13 1 0.000101038 0.000447964 0.000082803 14 1 0.002375027 0.001764864 -0.000049398 15 1 -0.002058046 -0.000173245 -0.002624067 16 1 0.000078003 0.000574512 0.000068637 ------------------------------------------------------------------- Cartesian Forces: Max 0.029669932 RMS 0.008135969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022427407 RMS 0.003568091 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 --- -1.34974 0.00428 0.00532 0.01774 0.01966 Eigenvalues --- 0.03200 0.03801 0.04360 0.05227 0.05319 Eigenvalues --- 0.05631 0.05698 0.05964 0.06796 0.07758 Eigenvalues --- 0.07882 0.07957 0.08099 0.08122 0.08283 Eigenvalues --- 0.08609 0.09587 0.12717 0.15251 0.16162 Eigenvalues --- 0.17909 0.18180 0.31991 0.35281 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37260 0.37323 0.39017 Eigenvalues --- 0.45539 1.752441000.000001000.000001000.00000 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: R2 R7 D17 D35 R14 1 0.56441 -0.51387 -0.20717 0.20042 -0.17146 D36 D2 D20 D4 A10 1 0.16345 -0.15492 -0.14794 -0.14433 0.13742 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03131 -0.04749 0.01650 -1.34974 2 R2 -0.60618 0.56441 -0.02787 0.00428 3 R3 0.00005 0.00059 0.00045 0.00532 4 R4 0.00014 -0.00530 0.00105 0.01774 5 R5 -0.03598 0.09281 -0.00042 0.01966 6 R6 0.00030 -0.11434 0.00002 0.03200 7 R7 0.57129 -0.51387 -0.00374 0.03801 8 R8 0.00003 -0.00091 0.00088 0.04360 9 R9 0.00013 -0.00666 0.00298 0.05227 10 R10 -0.03602 0.08042 -0.00029 0.05319 11 R11 0.00011 -0.00651 -0.00031 0.05631 12 R12 0.00004 -0.00079 -0.00362 0.05698 13 R13 0.03157 -0.04180 0.00048 0.05964 14 R14 0.00033 -0.17146 0.00270 0.06796 15 R15 0.00013 -0.00526 0.00035 0.07758 16 R16 0.00005 0.00054 0.00012 0.07882 17 A1 0.12933 -0.10527 -0.00075 0.07957 18 A2 -0.00874 -0.00999 -0.00131 0.08099 19 A3 0.01808 -0.01111 -0.00039 0.08122 20 A4 0.00814 0.06362 0.00041 0.08283 21 A5 -0.05417 0.01203 0.00147 0.08609 22 A6 -0.02631 0.02721 -0.00052 0.09587 23 A7 0.00248 0.06526 -0.00119 0.12717 24 A8 0.00068 -0.08217 0.00147 0.15251 25 A9 -0.00407 0.03148 0.00019 0.16162 26 A10 -0.11659 0.13742 -0.00078 0.17909 27 A11 0.01527 -0.02829 0.00035 0.18180 28 A12 -0.00860 -0.01334 0.00125 0.31991 29 A13 -0.01622 0.07985 0.00049 0.35281 30 A14 0.03776 -0.08307 0.00016 0.37228 31 A15 0.02426 -0.00225 0.00005 0.37230 32 A16 -0.09533 0.06359 0.00000 0.37230 33 A17 0.03584 -0.03916 0.00000 0.37230 34 A18 -0.02873 0.08142 0.00001 0.37230 35 A19 -0.01486 -0.00967 -0.00006 0.37230 36 A20 0.02216 -0.02418 0.00014 0.37230 37 A21 0.02234 -0.00144 -0.00007 0.37231 38 A22 0.00267 0.09471 0.00035 0.37260 39 A23 -0.00412 -0.02447 -0.00021 0.37323 40 A24 0.00068 -0.06141 0.00026 0.39017 41 A25 0.11296 -0.10668 0.00362 0.45539 42 A26 -0.05657 0.05343 0.00083 1.75244 43 A27 0.02205 0.02299 0.000001000.00000 44 A28 0.02507 -0.04250 0.000001000.00000 45 A29 -0.01694 0.02363 0.000001000.00000 46 A30 -0.02446 0.02535 0.000001000.00000 47 D1 0.05046 -0.08012 0.000001000.00000 48 D2 0.05553 -0.15492 0.000001000.00000 49 D3 0.13813 -0.06953 0.000001000.00000 50 D4 0.14320 -0.14433 0.000001000.00000 51 D5 0.03524 -0.03046 0.000001000.00000 52 D6 0.04031 -0.10526 0.000001000.00000 53 D7 0.00375 -0.02673 0.000001000.00000 54 D8 -0.02725 0.02141 0.000001000.00000 55 D9 0.00381 -0.01575 0.000001000.00000 56 D10 0.00253 -0.00928 0.000001000.00000 57 D11 -0.02847 0.03887 0.000001000.00000 58 D12 0.00259 0.00171 0.000001000.00000 59 D13 0.03664 -0.05103 0.000001000.00000 60 D14 0.00564 -0.00289 0.000001000.00000 61 D15 0.03670 -0.04005 0.000001000.00000 62 D16 0.07740 -0.03394 0.000001000.00000 63 D17 0.16520 -0.20717 0.000001000.00000 64 D18 0.05176 -0.05208 0.000001000.00000 65 D19 0.07299 0.02529 0.000001000.00000 66 D20 0.16079 -0.14794 0.000001000.00000 67 D21 0.04735 0.00715 0.000001000.00000 68 D22 0.00263 0.00228 0.000001000.00000 69 D23 -0.02048 -0.00443 0.000001000.00000 70 D24 0.00438 -0.00065 0.000001000.00000 71 D25 -0.00025 0.00226 0.000001000.00000 72 D26 -0.02337 -0.00446 0.000001000.00000 73 D27 0.00149 -0.00067 0.000001000.00000 74 D28 0.02818 0.00138 0.000001000.00000 75 D29 0.00506 -0.00533 0.000001000.00000 76 D30 0.02992 -0.00155 0.000001000.00000 77 D31 -0.07182 0.06972 0.000001000.00000 78 D32 -0.06780 0.03275 0.000001000.00000 79 D33 -0.05508 0.07962 0.000001000.00000 80 D34 -0.05105 0.04265 0.000001000.00000 81 D35 -0.16046 0.20042 0.000001000.00000 82 D36 -0.15644 0.16345 0.000001000.00000 83 D37 -0.04007 0.02538 0.000001000.00000 84 D38 -0.03742 0.02197 0.000001000.00000 85 D39 -0.13423 0.06213 0.000001000.00000 86 D40 -0.04472 0.06757 0.000001000.00000 87 D41 -0.04206 0.06416 0.000001000.00000 88 D42 -0.13887 0.10432 0.000001000.00000 RFO step: Lambda0=2.017597473D-04 Lambda=-2.61993989D-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)= 0.05049198 RMS(Int)= 0.00171793 Iteration 2 RMS(Cart)= 0.00242386 RMS(Int)= 0.00024305 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00024304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55215 -0.00104 0.00000 -0.00275 -0.00273 2.54942 R2 5.13338 -0.00118 0.00000 -0.16726 -0.16714 4.96625 R3 2.02479 0.00008 0.00000 0.00059 0.00059 2.02537 R4 2.02918 0.00000 0.00000 0.00016 0.00016 2.02935 R5 2.62517 0.00450 0.00000 0.00904 0.00911 2.63428 R6 2.03788 -0.00242 0.00000 0.00131 0.00131 2.03918 R7 4.69232 -0.02243 0.00000 -0.21162 -0.21175 4.48058 R8 2.02359 0.00016 0.00000 0.00067 0.00067 2.02426 R9 2.02874 -0.00003 0.00000 0.00022 0.00022 2.02895 R10 2.62703 0.00490 0.00000 0.01073 0.01063 2.63765 R11 2.02783 0.00001 0.00000 0.00050 0.00050 2.02833 R12 2.02408 0.00015 0.00000 0.00068 0.00068 2.02476 R13 2.55273 -0.00051 0.00000 -0.00212 -0.00214 2.55059 R14 2.03941 -0.00279 0.00000 0.00141 0.00141 2.04082 R15 2.02872 -0.00007 0.00000 0.00027 0.00027 2.02900 R16 2.02469 0.00016 0.00000 0.00052 0.00052 2.02521 A1 1.53611 0.00154 0.00000 0.03805 0.03819 1.57430 A2 2.11557 -0.00003 0.00000 0.00175 0.00096 2.11653 A3 2.11138 0.00038 0.00000 0.00338 0.00392 2.11530 A4 1.65410 0.00213 0.00000 0.02327 0.02294 1.67704 A5 1.69817 -0.00511 0.00000 -0.06261 -0.06255 1.63562 A6 2.03910 -0.00008 0.00000 -0.00506 -0.00484 2.03426 A7 2.17784 0.00053 0.00000 -0.00555 -0.00578 2.17206 A8 2.05426 -0.00113 0.00000 0.00371 0.00352 2.05778 A9 2.02663 0.00042 0.00000 -0.00514 -0.00522 2.02142 A10 1.61958 0.00578 0.00000 0.05002 0.05018 1.66976 A11 2.10736 -0.00070 0.00000 -0.00387 -0.00438 2.10298 A12 2.08485 0.00017 0.00000 0.00033 0.00054 2.08539 A13 1.66587 0.00119 0.00000 0.00209 0.00206 1.66793 A14 1.70797 -0.00407 0.00000 -0.02628 -0.02649 1.68148 A15 2.04613 -0.00044 0.00000 -0.00503 -0.00516 2.04097 A16 1.66124 0.00462 0.00000 0.04148 0.04135 1.70259 A17 1.64624 -0.00253 0.00000 -0.00924 -0.00928 1.63697 A18 1.69327 0.00063 0.00000 -0.00101 -0.00096 1.69231 A19 2.08731 -0.00006 0.00000 -0.00134 -0.00147 2.08584 A20 2.10594 -0.00051 0.00000 -0.00333 -0.00365 2.10229 A21 2.04221 -0.00037 0.00000 -0.00592 -0.00604 2.03617 A22 2.16449 0.00085 0.00000 -0.00535 -0.00540 2.15909 A23 2.03685 -0.00003 0.00000 -0.00308 -0.00320 2.03365 A24 2.06056 -0.00105 0.00000 0.00319 0.00302 2.06358 A25 1.57575 0.00106 0.00000 0.03904 0.03908 1.61483 A26 1.63056 -0.00416 0.00000 -0.05837 -0.05836 1.57220 A27 1.68427 0.00145 0.00000 0.01505 0.01479 1.69906 A28 2.10671 0.00003 0.00000 0.00366 0.00431 2.11102 A29 2.11929 0.00043 0.00000 0.00177 0.00108 2.12037 A30 2.03927 -0.00015 0.00000 -0.00489 -0.00487 2.03440 D1 1.52822 -0.00775 0.00000 -0.08599 -0.08575 1.44248 D2 -1.36782 -0.00694 0.00000 -0.05089 -0.05065 -1.41847 D3 -3.10777 -0.00433 0.00000 -0.03574 -0.03561 3.13981 D4 0.27938 -0.00352 0.00000 -0.00064 -0.00051 0.27886 D5 -0.17034 -0.00272 0.00000 -0.03592 -0.03591 -0.20625 D6 -3.06638 -0.00191 0.00000 -0.00082 -0.00082 -3.06720 D7 0.01213 -0.00055 0.00000 -0.00429 -0.00412 0.00802 D8 -2.09600 -0.00048 0.00000 -0.00838 -0.00767 -2.10366 D9 2.13605 0.00015 0.00000 0.00399 0.00472 2.14077 D10 -2.10252 -0.00066 0.00000 -0.00919 -0.00988 -2.11240 D11 2.07253 -0.00060 0.00000 -0.01328 -0.01343 2.05910 D12 0.02140 0.00003 0.00000 -0.00091 -0.00105 0.02035 D13 2.12359 -0.00015 0.00000 0.00173 0.00126 2.12486 D14 0.01546 -0.00008 0.00000 -0.00235 -0.00228 0.01318 D15 -2.03567 0.00055 0.00000 0.01001 0.01010 -2.02557 D16 -1.58055 0.00569 0.00000 0.08096 0.08094 -1.49961 D17 2.99176 0.00088 0.00000 0.04863 0.04860 3.04036 D18 0.17611 0.00438 0.00000 0.07975 0.07978 0.25589 D19 1.31898 0.00469 0.00000 0.04748 0.04761 1.36659 D20 -0.39190 -0.00012 0.00000 0.01516 0.01527 -0.37663 D21 3.07564 0.00338 0.00000 0.04628 0.04645 3.12209 D22 0.00333 0.00023 0.00000 0.00169 0.00150 0.00483 D23 2.10252 0.00044 0.00000 0.00478 0.00452 2.10705 D24 -2.12263 -0.00030 0.00000 -0.00306 -0.00340 -2.12603 D25 2.11954 0.00047 0.00000 0.00508 0.00528 2.12482 D26 -2.06445 0.00068 0.00000 0.00817 0.00830 -2.05615 D27 -0.00642 -0.00005 0.00000 0.00033 0.00038 -0.00604 D28 -2.09534 -0.00048 0.00000 -0.00447 -0.00427 -2.09961 D29 0.00385 -0.00027 0.00000 -0.00138 -0.00125 0.00260 D30 2.06188 -0.00101 0.00000 -0.00922 -0.00917 2.05271 D31 1.50203 -0.00476 0.00000 -0.07481 -0.07484 1.42718 D32 -1.41446 -0.00345 0.00000 -0.04792 -0.04801 -1.46247 D33 -0.20776 -0.00451 0.00000 -0.08815 -0.08811 -0.29588 D34 -3.12425 -0.00320 0.00000 -0.06125 -0.06128 3.09765 D35 -3.01271 -0.00125 0.00000 -0.05088 -0.05091 -3.06362 D36 0.35399 0.00006 0.00000 -0.02398 -0.02408 0.32991 D37 -1.46543 0.00671 0.00000 0.07759 0.07751 -1.38792 D38 0.17784 0.00250 0.00000 0.03308 0.03311 0.21095 D39 3.11081 0.00432 0.00000 0.03564 0.03558 -3.13679 D40 1.44822 0.00551 0.00000 0.04959 0.04949 1.49771 D41 3.09150 0.00130 0.00000 0.00508 0.00508 3.09658 D42 -0.25872 0.00312 0.00000 0.00764 0.00756 -0.25116 Item Value Threshold Converged? Maximum Force 0.022427 0.000450 NO RMS Force 0.003568 0.000300 NO Maximum Displacement 0.169720 0.001800 NO RMS Displacement 0.051209 0.001200 NO Predicted change in Energy=-1.081366D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785220 -1.472997 2.127595 2 6 0 1.359752 -0.933571 1.032614 3 6 0 1.064232 0.332521 0.529703 4 6 0 -0.788679 -0.361060 -0.776973 5 6 0 -0.748688 -1.716678 -0.446952 6 6 0 -1.277463 -2.227977 0.684729 7 1 0 1.050279 -2.453800 2.468897 8 1 0 1.888156 -1.593903 0.362400 9 1 0 -0.066407 -2.331384 -1.015226 10 1 0 -1.928105 -1.640554 1.304752 11 1 0 -1.222634 -3.275413 0.904734 12 1 0 0.189774 -0.877438 2.793913 13 1 0 1.623889 0.736143 -0.289641 14 1 0 0.523840 1.030842 1.140526 15 1 0 -1.478981 0.286248 -0.270470 16 1 0 -0.415662 -0.021013 -1.722092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349094 0.000000 3 C 2.427139 1.394002 0.000000 4 C 3.485697 2.866728 2.371020 0.000000 5 C 3.006750 2.692191 2.905124 1.395784 0.000000 6 C 2.628025 2.958279 3.473286 2.420922 1.349715 7 H 1.071782 2.114186 3.394739 4.277500 3.504541 8 H 2.084946 1.079090 2.101892 3.159670 2.760990 9 H 3.367406 2.860325 3.280479 2.112018 1.079957 10 H 2.840295 3.374002 3.667125 2.696104 2.113122 11 H 2.962359 3.488452 4.288076 3.392626 2.116916 12 H 1.073884 2.115225 2.712070 3.738348 3.476814 13 H 3.380340 2.146176 1.071192 2.694778 3.416167 14 H 2.704041 2.137595 1.073676 2.708671 3.418812 15 H 3.737950 3.353266 2.666524 1.073345 2.139202 16 H 4.286078 3.401949 2.717655 1.071458 2.147595 6 7 8 9 10 6 C 0.000000 7 H 2.941536 0.000000 8 H 3.244547 2.424622 0.000000 9 H 2.089784 3.660750 2.502408 0.000000 10 H 1.073699 3.299602 3.931164 3.053762 0.000000 11 H 1.071695 2.878853 3.577516 2.431933 1.824957 12 H 2.902653 1.825109 3.051242 4.085233 2.699140 13 H 4.260663 4.256090 2.433949 3.576772 4.561517 14 H 3.751312 3.766223 3.058778 4.037353 3.629788 15 H 2.697099 4.627003 3.908081 3.066272 2.528953 16 H 3.377303 5.062788 3.482335 2.441199 3.751290 11 12 13 14 15 11 H 0.000000 12 H 3.363656 0.000000 13 H 5.061799 3.764125 0.000000 14 H 4.652913 2.546924 1.828205 0.000000 15 H 3.759288 3.678227 3.135375 2.560590 0.000000 16 H 4.259405 4.636196 2.604797 3.191182 1.825448 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 -1.341206 1.189970 0.182720 2 6 0 -1.327068 -0.000797 -0.451257 3 6 0 -1.177143 -1.231616 0.185805 4 6 0 1.193674 -1.202575 0.196601 5 6 0 1.364848 0.032120 -0.431445 6 6 0 1.286532 1.216523 0.211041 7 1 0 -1.458308 2.107295 -0.359053 8 1 0 -1.172590 -0.002478 -1.519231 9 1 0 1.329552 0.033085 -1.510825 10 1 0 1.276008 1.263288 1.283669 11 1 0 1.419845 2.144708 -0.307832 12 1 0 -1.422911 1.250030 1.251805 13 1 0 -1.267340 -2.144500 -0.367331 14 1 0 -1.299834 -1.293918 1.250627 15 1 0 1.260553 -1.265556 1.266007 16 1 0 1.337208 -2.113700 -0.348625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4691616 3.2723633 2.1833820 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 223.2572436196 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= 8.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000318 -0.000493 -0.005088 Ang= 0.59 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=4724126. 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) = -231.587003825 A.U. after 13 cycles NFock= 13 Conv=0.19D-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 0.000932861 -0.000445746 -0.003401508 2 6 0.004925038 -0.001850176 0.005587332 3 6 -0.032410117 -0.009646865 -0.023263007 4 6 0.030734295 0.014220716 0.021279460 5 6 -0.006133763 -0.005179975 -0.001377081 6 6 0.001973229 0.000305189 -0.001961499 7 1 -0.002501419 -0.001238875 -0.001488043 8 1 0.007045393 0.002759638 0.006827395 9 1 -0.007709596 -0.001121021 -0.002196508 10 1 -0.000390206 -0.000430640 -0.000355958 11 1 0.002446300 0.000354040 0.001687894 12 1 0.000544920 0.000153441 0.000184763 13 1 0.001636122 0.001048765 0.001423430 14 1 0.002913254 0.001689430 0.000555652 15 1 -0.002326810 -0.000470317 -0.002636503 16 1 -0.001679501 -0.000147604 -0.000865819 ------------------------------------------------------------------- Cartesian Forces: Max 0.032410117 RMS 0.008723543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023779462 RMS 0.003518341 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 --- -1.34355 0.00508 0.00553 0.01697 0.01979 Eigenvalues --- 0.03293 0.03833 0.04559 0.05226 0.05368 Eigenvalues --- 0.05719 0.05742 0.05972 0.06762 0.07456 Eigenvalues --- 0.07928 0.07973 0.08042 0.08168 0.08340 Eigenvalues --- 0.08682 0.09370 0.13117 0.15321 0.16324 Eigenvalues --- 0.17994 0.18247 0.31794 0.35180 0.37206 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37304 0.39024 Eigenvalues --- 0.45493 1.725321000.000001000.000001000.00000 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: R2 R7 D17 D35 R14 1 0.55796 -0.52423 -0.20302 0.19549 -0.17231 D36 D2 D20 D4 A10 1 0.16171 -0.15779 -0.14726 -0.14541 0.13691 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03082 -0.04735 0.02020 -1.34355 2 R2 -0.60887 0.55796 -0.01889 0.00508 3 R3 0.00006 0.00062 -0.01648 0.00553 4 R4 0.00013 -0.00530 0.00072 0.01697 5 R5 -0.03543 0.09371 -0.00043 0.01979 6 R6 0.00031 -0.11489 -0.00013 0.03293 7 R7 0.56840 -0.52423 -0.00300 0.03833 8 R8 0.00004 -0.00089 0.00043 0.04559 9 R9 0.00013 -0.00667 0.00176 0.05226 10 R10 -0.03499 0.08011 0.00000 0.05368 11 R11 0.00012 -0.00650 0.00193 0.05719 12 R12 0.00005 -0.00076 -0.00219 0.05742 13 R13 0.03134 -0.04233 0.00145 0.05972 14 R14 0.00034 -0.17231 -0.00158 0.06762 15 R15 0.00013 -0.00525 0.00017 0.07456 16 R16 0.00006 0.00057 0.00041 0.07928 17 A1 0.12919 -0.10512 -0.00072 0.07973 18 A2 -0.01206 -0.00821 -0.00081 0.08042 19 A3 0.02144 -0.01420 -0.00075 0.08168 20 A4 0.00945 0.06603 -0.00024 0.08340 21 A5 -0.05573 0.01020 0.00090 0.08682 22 A6 -0.02640 0.02866 -0.00023 0.09370 23 A7 0.00235 0.06241 -0.00099 0.13117 24 A8 0.00114 -0.07953 0.00115 0.15321 25 A9 -0.00463 0.03339 0.00057 0.16324 26 A10 -0.11606 0.13691 0.00000 0.17994 27 A11 0.01783 -0.03265 -0.00105 0.18247 28 A12 -0.00867 -0.01289 -0.00017 0.31794 29 A13 -0.01641 0.08258 0.00004 0.35180 30 A14 0.03809 -0.08356 -0.00046 0.37206 31 A15 0.02473 -0.00305 0.00006 0.37229 32 A16 -0.09435 0.06099 -0.00003 0.37230 33 A17 0.03602 -0.03809 0.00001 0.37230 34 A18 -0.02893 0.08408 -0.00003 0.37230 35 A19 -0.01410 -0.00971 0.00000 0.37230 36 A20 0.02401 -0.02707 -0.00016 0.37230 37 A21 0.02283 -0.00267 0.00010 0.37230 38 A22 0.00290 0.09252 -0.00008 0.37237 39 A23 -0.00470 -0.02329 -0.00041 0.37304 40 A24 0.00090 -0.05976 -0.00165 0.39024 41 A25 0.11276 -0.10743 0.00389 0.45493 42 A26 -0.05741 0.05131 -0.00122 1.72532 43 A27 0.02256 0.02524 0.000001000.00000 44 A28 0.02765 -0.04441 0.000001000.00000 45 A29 -0.01950 0.02509 0.000001000.00000 46 A30 -0.02426 0.02587 0.000001000.00000 47 D1 0.04877 -0.08410 0.000001000.00000 48 D2 0.05442 -0.15779 0.000001000.00000 49 D3 0.13802 -0.07172 0.000001000.00000 50 D4 0.14367 -0.14541 0.000001000.00000 51 D5 0.03439 -0.03144 0.000001000.00000 52 D6 0.04003 -0.10512 0.000001000.00000 53 D7 0.00393 -0.02546 0.000001000.00000 54 D8 -0.02393 0.01934 0.000001000.00000 55 D9 0.00742 -0.01593 0.000001000.00000 56 D10 -0.00101 -0.00840 0.000001000.00000 57 D11 -0.02887 0.03640 0.000001000.00000 58 D12 0.00248 0.00113 0.000001000.00000 59 D13 0.03309 -0.04747 0.000001000.00000 60 D14 0.00523 -0.00266 0.000001000.00000 61 D15 0.03658 -0.03794 0.000001000.00000 62 D16 0.07827 -0.02816 0.000001000.00000 63 D17 0.16536 -0.20302 0.000001000.00000 64 D18 0.05203 -0.04707 0.000001000.00000 65 D19 0.07354 0.02760 0.000001000.00000 66 D20 0.16063 -0.14726 0.000001000.00000 67 D21 0.04730 0.00869 0.000001000.00000 68 D22 0.00302 0.00030 0.000001000.00000 69 D23 -0.01903 -0.00751 0.000001000.00000 70 D24 0.00638 -0.00517 0.000001000.00000 71 D25 -0.00199 0.00549 0.000001000.00000 72 D26 -0.02404 -0.00232 0.000001000.00000 73 D27 0.00137 0.00003 0.000001000.00000 74 D28 0.02677 0.00289 0.000001000.00000 75 D29 0.00473 -0.00492 0.000001000.00000 76 D30 0.03014 -0.00257 0.000001000.00000 77 D31 -0.07260 0.06407 0.000001000.00000 78 D32 -0.06851 0.03029 0.000001000.00000 79 D33 -0.05569 0.07462 0.000001000.00000 80 D34 -0.05160 0.04084 0.000001000.00000 81 D35 -0.16029 0.19549 0.000001000.00000 82 D36 -0.15620 0.16171 0.000001000.00000 83 D37 -0.03934 0.03118 0.000001000.00000 84 D38 -0.03689 0.02380 0.000001000.00000 85 D39 -0.13408 0.06514 0.000001000.00000 86 D40 -0.04424 0.07088 0.000001000.00000 87 D41 -0.04179 0.06350 0.000001000.00000 88 D42 -0.13898 0.10484 0.000001000.00000 RFO step: Lambda0=3.036902282D-04 Lambda=-2.28273859D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.04835146 RMS(Int)= 0.00144361 Iteration 2 RMS(Cart)= 0.00198592 RMS(Int)= 0.00029119 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00029118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54942 -0.00253 0.00000 -0.00724 -0.00721 2.54221 R2 4.96625 0.00088 0.00000 -0.17347 -0.17329 4.79296 R3 2.02537 0.00004 0.00000 0.00048 0.00048 2.02586 R4 2.02935 -0.00010 0.00000 0.00000 0.00000 2.02935 R5 2.63428 0.00514 0.00000 0.01088 0.01091 2.64519 R6 2.03918 -0.00248 0.00000 0.00149 0.00149 2.04068 R7 4.48058 -0.02378 0.00000 -0.20683 -0.20701 4.27356 R8 2.02426 0.00016 0.00000 0.00086 0.00086 2.02512 R9 2.02895 -0.00005 0.00000 0.00037 0.00037 2.02933 R10 2.63765 0.00494 0.00000 0.01142 0.01133 2.64898 R11 2.02833 -0.00003 0.00000 0.00062 0.00062 2.02895 R12 2.02476 0.00013 0.00000 0.00078 0.00078 2.02554 R13 2.55059 -0.00239 0.00000 -0.00829 -0.00830 2.54230 R14 2.04082 -0.00308 0.00000 0.00222 0.00222 2.04304 R15 2.02900 -0.00020 0.00000 -0.00009 -0.00009 2.02891 R16 2.02521 0.00013 0.00000 0.00053 0.00053 2.02574 A1 1.57430 0.00086 0.00000 0.04122 0.04146 1.61576 A2 2.11653 0.00001 0.00000 0.00223 0.00130 2.11783 A3 2.11530 0.00009 0.00000 0.00207 0.00269 2.11799 A4 1.67704 0.00210 0.00000 0.02338 0.02290 1.69994 A5 1.63562 -0.00415 0.00000 -0.06177 -0.06172 1.57390 A6 2.03426 0.00013 0.00000 -0.00517 -0.00491 2.02935 A7 2.17206 -0.00053 0.00000 -0.01140 -0.01159 2.16047 A8 2.05778 -0.00098 0.00000 0.00499 0.00470 2.06248 A9 2.02142 0.00137 0.00000 -0.00243 -0.00258 2.01883 A10 1.66976 0.00529 0.00000 0.04580 0.04593 1.71570 A11 2.10298 -0.00099 0.00000 -0.00635 -0.00709 2.09588 A12 2.08539 -0.00012 0.00000 -0.00267 -0.00288 2.08251 A13 1.66793 0.00193 0.00000 0.00862 0.00866 1.67659 A14 1.68148 -0.00283 0.00000 -0.01206 -0.01217 1.66931 A15 2.04097 -0.00047 0.00000 -0.00610 -0.00625 2.03472 A16 1.70259 0.00466 0.00000 0.04378 0.04376 1.74635 A17 1.63697 -0.00164 0.00000 0.00048 0.00049 1.63745 A18 1.69231 0.00111 0.00000 0.00356 0.00365 1.69596 A19 2.08584 -0.00045 0.00000 -0.00520 -0.00570 2.08014 A20 2.10229 -0.00080 0.00000 -0.00621 -0.00682 2.09547 A21 2.03617 -0.00030 0.00000 -0.00639 -0.00664 2.02953 A22 2.15909 -0.00009 0.00000 -0.01143 -0.01150 2.14759 A23 2.03365 0.00067 0.00000 0.00098 0.00085 2.03450 A24 2.06358 -0.00078 0.00000 0.00404 0.00384 2.06742 A25 1.61483 0.00018 0.00000 0.03889 0.03904 1.65388 A26 1.57220 -0.00315 0.00000 -0.05699 -0.05694 1.51526 A27 1.69906 0.00169 0.00000 0.02018 0.01980 1.71886 A28 2.11102 -0.00025 0.00000 0.00336 0.00397 2.11499 A29 2.12037 0.00044 0.00000 0.00080 -0.00004 2.12034 A30 2.03440 0.00005 0.00000 -0.00501 -0.00482 2.02959 D1 1.44248 -0.00683 0.00000 -0.08348 -0.08322 1.35925 D2 -1.41847 -0.00640 0.00000 -0.04523 -0.04501 -1.46347 D3 3.13981 -0.00385 0.00000 -0.03063 -0.03045 3.10936 D4 0.27886 -0.00342 0.00000 0.00762 0.00777 0.28663 D5 -0.20625 -0.00251 0.00000 -0.03635 -0.03634 -0.24260 D6 -3.06720 -0.00208 0.00000 0.00190 0.00187 -3.06532 D7 0.00802 -0.00046 0.00000 -0.00201 -0.00187 0.00614 D8 -2.10366 -0.00005 0.00000 -0.00348 -0.00281 -2.10647 D9 2.14077 0.00024 0.00000 0.00851 0.00936 2.15014 D10 -2.11240 -0.00072 0.00000 -0.01112 -0.01191 -2.12432 D11 2.05910 -0.00031 0.00000 -0.01260 -0.01285 2.04625 D12 0.02035 -0.00002 0.00000 -0.00061 -0.00068 0.01968 D13 2.12486 -0.00049 0.00000 0.00060 0.00006 2.12491 D14 0.01318 -0.00008 0.00000 -0.00088 -0.00088 0.01229 D15 -2.02557 0.00022 0.00000 0.01111 0.01129 -2.01428 D16 -1.49961 0.00456 0.00000 0.08064 0.08060 -1.41901 D17 3.04036 -0.00076 0.00000 0.04361 0.04362 3.08398 D18 0.25589 0.00437 0.00000 0.09320 0.09313 0.34902 D19 1.36659 0.00380 0.00000 0.04423 0.04436 1.41095 D20 -0.37663 -0.00152 0.00000 0.00719 0.00738 -0.36925 D21 3.12209 0.00361 0.00000 0.05679 0.05689 -3.10421 D22 0.00483 0.00023 0.00000 0.00278 0.00263 0.00746 D23 2.10705 0.00018 0.00000 0.00435 0.00425 2.11130 D24 -2.12603 -0.00026 0.00000 -0.00158 -0.00191 -2.12794 D25 2.12482 0.00049 0.00000 0.00584 0.00608 2.13090 D26 -2.05615 0.00044 0.00000 0.00740 0.00771 -2.04844 D27 -0.00604 0.00000 0.00000 0.00148 0.00154 -0.00450 D28 -2.09961 -0.00013 0.00000 -0.00090 -0.00087 -2.10049 D29 0.00260 -0.00018 0.00000 0.00067 0.00075 0.00335 D30 2.05271 -0.00062 0.00000 -0.00526 -0.00541 2.04730 D31 1.42718 -0.00352 0.00000 -0.07515 -0.07520 1.35198 D32 -1.46247 -0.00247 0.00000 -0.04636 -0.04648 -1.50895 D33 -0.29588 -0.00426 0.00000 -0.10053 -0.10041 -0.39629 D34 3.09765 -0.00322 0.00000 -0.07173 -0.07170 3.02596 D35 -3.06362 0.00053 0.00000 -0.04488 -0.04498 -3.10859 D36 0.32991 0.00157 0.00000 -0.01609 -0.01626 0.31366 D37 -1.38792 0.00591 0.00000 0.07764 0.07746 -1.31046 D38 0.21095 0.00233 0.00000 0.03468 0.03467 0.24562 D39 -3.13679 0.00374 0.00000 0.02913 0.02901 -3.10778 D40 1.49771 0.00505 0.00000 0.04792 0.04777 1.54549 D41 3.09658 0.00146 0.00000 0.00496 0.00499 3.10157 D42 -0.25116 0.00287 0.00000 -0.00059 -0.00067 -0.25183 Item Value Threshold Converged? Maximum Force 0.023779 0.000450 NO RMS Force 0.003518 0.000300 NO Maximum Displacement 0.164540 0.001800 NO RMS Displacement 0.048739 0.001200 NO Predicted change in Energy=-9.617169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752135 -1.486377 2.098679 2 6 0 1.367737 -0.932239 1.038611 3 6 0 1.022276 0.313255 0.501233 4 6 0 -0.745701 -0.347598 -0.744475 5 6 0 -0.756589 -1.717370 -0.446818 6 6 0 -1.239399 -2.213682 0.706642 7 1 0 1.029607 -2.456710 2.460243 8 1 0 1.951259 -1.573773 0.395124 9 1 0 -0.124559 -2.349407 -1.055024 10 1 0 -1.841034 -1.612447 1.361838 11 1 0 -1.207481 -3.263456 0.921325 12 1 0 0.103479 -0.910698 2.731980 13 1 0 1.587139 0.722708 -0.312222 14 1 0 0.471970 1.011491 1.103591 15 1 0 -1.435339 0.303109 -0.240731 16 1 0 -0.376977 -0.006837 -1.691486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345280 0.000000 3 C 2.421463 1.399776 0.000000 4 C 3.409378 2.826273 2.261473 0.000000 5 C 2.968023 2.708448 2.861224 1.401782 0.000000 6 C 2.536326 2.923945 3.397466 2.414901 1.345325 7 H 1.072038 2.111724 3.392710 4.227326 3.491149 8 H 2.085099 1.079880 2.105978 3.174237 2.839353 9 H 3.385153 2.935749 3.290431 2.118843 1.081133 10 H 2.698769 3.295963 3.556334 2.690010 2.111460 11 H 2.895560 3.475640 4.235700 3.389743 2.113173 12 H 1.073886 2.113364 2.705269 3.622696 3.390456 13 H 3.374868 2.147496 1.071649 2.602795 3.386024 14 H 2.703338 2.141193 1.073874 2.597151 3.370431 15 H 3.668807 3.319644 2.567195 1.073676 2.141380 16 H 4.222473 3.369544 2.620760 1.071870 2.149238 6 7 8 9 10 6 C 0.000000 7 H 2.877945 0.000000 8 H 3.269071 2.427702 0.000000 9 H 2.089200 3.701448 2.648312 0.000000 10 H 1.073652 3.187453 3.913760 3.054606 0.000000 11 H 1.071977 2.832608 3.620711 2.431905 1.822436 12 H 2.757369 1.822555 3.052025 4.057497 2.480095 13 H 4.201165 4.255127 2.430380 3.594379 4.473008 14 H 3.672614 3.765618 3.061668 4.038700 3.507383 15 H 2.696320 4.581246 3.923779 3.068722 2.530251 16 H 3.371194 5.021674 3.497129 2.440580 3.747563 11 12 13 14 15 11 H 0.000000 12 H 3.245390 0.000000 13 H 5.022056 3.759844 0.000000 14 H 4.596623 2.546026 1.825246 0.000000 15 H 3.758015 3.560660 3.052303 2.438614 0.000000 16 H 4.257004 4.540358 2.508457 3.093567 1.822330 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 -1.297190 1.184466 0.181918 2 6 0 -1.337019 -0.002566 -0.449863 3 6 0 -1.119622 -1.230474 0.186025 4 6 0 1.141601 -1.197968 0.194557 5 6 0 1.371058 0.036722 -0.428244 6 6 0 1.238823 1.214939 0.207537 7 1 0 -1.440954 2.104221 -0.349728 8 1 0 -1.247091 -0.010639 -1.525961 9 1 0 1.400773 0.035049 -1.508967 10 1 0 1.167814 1.264196 1.277705 11 1 0 1.390936 2.145998 -0.301508 12 1 0 -1.312111 1.247670 1.253838 13 1 0 -1.217580 -2.145015 -0.363931 14 1 0 -1.228325 -1.296976 1.252311 15 1 0 1.210060 -1.265664 1.263907 16 1 0 1.290583 -2.109555 -0.349242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4878479 3.4122541 2.2477504 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 225.0191321943 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= 7.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000071 -0.000386 -0.001046 Ang= -0.13 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=4724303. 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) = -231.596374482 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0020 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 0.004671007 -0.000221693 0.000756067 2 6 0.004230327 -0.002418713 0.004044968 3 6 -0.034663417 -0.009746950 -0.026280138 4 6 0.033490995 0.016024550 0.021685260 5 6 -0.004166474 -0.005108604 -0.001993626 6 6 -0.002727682 -0.002728673 -0.002832048 7 1 -0.002229494 -0.001362830 -0.001613096 8 1 0.005646997 0.002750687 0.007133534 9 1 -0.007336397 -0.000131298 -0.000674479 10 1 -0.000931794 -0.000342967 -0.001117820 11 1 0.002333645 0.000166384 0.001485384 12 1 0.001312943 0.000649108 0.000321135 13 1 0.002939958 0.001878544 0.002662317 14 1 0.003567046 0.001739806 0.001122326 15 1 -0.002665083 -0.000662652 -0.002892344 16 1 -0.003472577 -0.000484699 -0.001807440 ------------------------------------------------------------------- Cartesian Forces: Max 0.034663417 RMS 0.009357193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024562924 RMS 0.003577978 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 --- -1.33548 0.00529 0.00760 0.01608 0.02001 Eigenvalues --- 0.03396 0.03844 0.04748 0.05204 0.05465 Eigenvalues --- 0.05711 0.05827 0.06032 0.06685 0.07118 Eigenvalues --- 0.07931 0.08009 0.08024 0.08271 0.08381 Eigenvalues --- 0.08861 0.09209 0.13584 0.15290 0.16538 Eigenvalues --- 0.17903 0.18480 0.31564 0.35087 0.37143 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37234 0.37298 0.39013 Eigenvalues --- 0.45449 1.696011000.000001000.000001000.00000 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: R2 R7 D17 D35 R14 1 0.54887 -0.53685 -0.19821 0.19003 -0.17321 D2 D36 D20 D4 A10 1 -0.16129 0.15994 -0.14664 -0.14614 0.13707 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03045 -0.04779 0.02507 -1.33548 2 R2 -0.61060 0.54887 0.00362 0.00529 3 R3 0.00007 0.00065 -0.02083 0.00760 4 R4 0.00013 -0.00530 0.00093 0.01608 5 R5 -0.03472 0.09444 -0.00077 0.02001 6 R6 0.00032 -0.11549 -0.00024 0.03396 7 R7 0.56634 -0.53685 -0.00209 0.03844 8 R8 0.00005 -0.00086 0.00022 0.04748 9 R9 0.00012 -0.00667 0.00080 0.05204 10 R10 -0.03409 0.07992 0.00011 0.05465 11 R11 0.00012 -0.00649 0.00179 0.05711 12 R12 0.00006 -0.00074 0.00019 0.05827 13 R13 0.03097 -0.04358 0.00176 0.06032 14 R14 0.00036 -0.17321 -0.00087 0.06685 15 R15 0.00012 -0.00525 0.00015 0.07118 16 R16 0.00006 0.00059 -0.00070 0.07931 17 A1 0.12920 -0.10420 -0.00079 0.08009 18 A2 -0.01570 -0.00639 0.00013 0.08024 19 A3 0.02444 -0.01717 -0.00027 0.08271 20 A4 0.01015 0.06899 -0.00044 0.08381 21 A5 -0.05664 0.00720 0.00034 0.08861 22 A6 -0.02635 0.03007 0.00003 0.09209 23 A7 0.00229 0.05848 -0.00060 0.13584 24 A8 0.00159 -0.07627 0.00057 0.15290 25 A9 -0.00523 0.03569 0.00037 0.16538 26 A10 -0.11596 0.13707 -0.00023 0.17903 27 A11 0.02086 -0.03787 -0.00084 0.18480 28 A12 -0.00771 -0.01402 0.00058 0.31564 29 A13 -0.01633 0.08543 0.00028 0.35087 30 A14 0.03860 -0.08316 0.00022 0.37143 31 A15 0.02538 -0.00469 0.00000 0.37229 32 A16 -0.09423 0.05997 0.00001 0.37230 33 A17 0.03650 -0.03657 0.00001 0.37230 34 A18 -0.02870 0.08661 0.00003 0.37230 35 A19 -0.01264 -0.01055 0.00001 0.37230 36 A20 0.02646 -0.03106 -0.00007 0.37230 37 A21 0.02362 -0.00483 0.00037 0.37231 38 A22 0.00299 0.08940 0.00021 0.37234 39 A23 -0.00519 -0.02163 0.00004 0.37298 40 A24 0.00119 -0.05781 0.00014 0.39013 41 A25 0.11233 -0.10750 0.00517 0.45449 42 A26 -0.05760 0.04829 -0.00259 1.69601 43 A27 0.02294 0.02801 0.000001000.00000 44 A28 0.02991 -0.04626 0.000001000.00000 45 A29 -0.02259 0.02687 0.000001000.00000 46 A30 -0.02388 0.02617 0.000001000.00000 47 D1 0.04798 -0.08930 0.000001000.00000 48 D2 0.05396 -0.16129 0.000001000.00000 49 D3 0.13854 -0.07415 0.000001000.00000 50 D4 0.14453 -0.14614 0.000001000.00000 51 D5 0.03390 -0.03299 0.000001000.00000 52 D6 0.03988 -0.10498 0.000001000.00000 53 D7 0.00409 -0.02404 0.000001000.00000 54 D8 -0.02059 0.01772 0.000001000.00000 55 D9 0.01129 -0.01576 0.000001000.00000 56 D10 -0.00475 -0.00791 0.000001000.00000 57 D11 -0.02943 0.03385 0.000001000.00000 58 D12 0.00245 0.00037 0.000001000.00000 59 D13 0.02949 -0.04408 0.000001000.00000 60 D14 0.00481 -0.00232 0.000001000.00000 61 D15 0.03670 -0.03580 0.000001000.00000 62 D16 0.07865 -0.02165 0.000001000.00000 63 D17 0.16464 -0.19821 0.000001000.00000 64 D18 0.05224 -0.04062 0.000001000.00000 65 D19 0.07390 0.02991 0.000001000.00000 66 D20 0.15989 -0.14664 0.000001000.00000 67 D21 0.04749 0.01094 0.000001000.00000 68 D22 0.00332 -0.00157 0.000001000.00000 69 D23 -0.01793 -0.01050 0.000001000.00000 70 D24 0.00851 -0.00976 0.000001000.00000 71 D25 -0.00391 0.00898 0.000001000.00000 72 D26 -0.02516 0.00005 0.000001000.00000 73 D27 0.00128 0.00080 0.000001000.00000 74 D28 0.02586 0.00421 0.000001000.00000 75 D29 0.00460 -0.00472 0.000001000.00000 76 D30 0.03104 -0.00397 0.000001000.00000 77 D31 -0.07306 0.05765 0.000001000.00000 78 D32 -0.06905 0.02755 0.000001000.00000 79 D33 -0.05609 0.06780 0.000001000.00000 80 D34 -0.05208 0.03770 0.000001000.00000 81 D35 -0.15938 0.19003 0.000001000.00000 82 D36 -0.15538 0.15994 0.000001000.00000 83 D37 -0.03930 0.03808 0.000001000.00000 84 D38 -0.03669 0.02627 0.000001000.00000 85 D39 -0.13433 0.06818 0.000001000.00000 86 D40 -0.04433 0.07477 0.000001000.00000 87 D41 -0.04172 0.06296 0.000001000.00000 88 D42 -0.13936 0.10486 0.000001000.00000 RFO step: Lambda0=4.705577773D-04 Lambda=-1.78939590D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.04558631 RMS(Int)= 0.00129736 Iteration 2 RMS(Cart)= 0.00172250 RMS(Int)= 0.00038385 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00038385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54221 -0.00125 0.00000 -0.00305 -0.00300 2.53921 R2 4.79296 0.00472 0.00000 -0.17746 -0.17723 4.61573 R3 2.02586 0.00011 0.00000 0.00076 0.00076 2.02661 R4 2.02935 -0.00026 0.00000 -0.00043 -0.00043 2.02892 R5 2.64519 0.00685 0.00000 0.01763 0.01763 2.66282 R6 2.04068 -0.00283 0.00000 0.00225 0.00225 2.04293 R7 4.27356 -0.02456 0.00000 -0.20159 -0.20183 4.07174 R8 2.02512 0.00025 0.00000 0.00143 0.00143 2.02655 R9 2.02933 -0.00007 0.00000 0.00062 0.00062 2.02995 R10 2.64898 0.00659 0.00000 0.01888 0.01878 2.66777 R11 2.02895 -0.00005 0.00000 0.00089 0.00089 2.02984 R12 2.02554 0.00025 0.00000 0.00141 0.00141 2.02695 R13 2.54230 -0.00047 0.00000 -0.00162 -0.00162 2.54068 R14 2.04304 -0.00383 0.00000 0.00354 0.00354 2.04658 R15 2.02891 -0.00035 0.00000 -0.00062 -0.00062 2.02829 R16 2.02574 0.00020 0.00000 0.00094 0.00094 2.02669 A1 1.61576 -0.00006 0.00000 0.04343 0.04359 1.65935 A2 2.11783 0.00011 0.00000 0.00411 0.00306 2.12089 A3 2.11799 -0.00018 0.00000 0.00101 0.00168 2.11967 A4 1.69994 0.00206 0.00000 0.02314 0.02251 1.72245 A5 1.57390 -0.00293 0.00000 -0.05805 -0.05796 1.51594 A6 2.02935 0.00025 0.00000 -0.00735 -0.00708 2.02228 A7 2.16047 -0.00020 0.00000 -0.01359 -0.01374 2.14673 A8 2.06248 -0.00125 0.00000 0.00637 0.00596 2.06845 A9 2.01883 0.00141 0.00000 -0.00394 -0.00418 2.01466 A10 1.71570 0.00517 0.00000 0.04292 0.04294 1.75864 A11 2.09588 -0.00129 0.00000 -0.00975 -0.01073 2.08515 A12 2.08251 -0.00059 0.00000 -0.00733 -0.00825 2.07426 A13 1.67659 0.00237 0.00000 0.01171 0.01192 1.68851 A14 1.66931 -0.00155 0.00000 0.01003 0.01002 1.67934 A15 2.03472 -0.00054 0.00000 -0.00882 -0.00936 2.02536 A16 1.74635 0.00424 0.00000 0.04421 0.04412 1.79047 A17 1.63745 -0.00053 0.00000 0.01795 0.01803 1.65549 A18 1.69596 0.00179 0.00000 0.00696 0.00721 1.70317 A19 2.08014 -0.00081 0.00000 -0.01007 -0.01128 2.06885 A20 2.09547 -0.00109 0.00000 -0.00966 -0.01056 2.08492 A21 2.02953 -0.00044 0.00000 -0.00946 -0.01010 2.01943 A22 2.14759 0.00040 0.00000 -0.01314 -0.01330 2.13429 A23 2.03450 0.00038 0.00000 0.00045 0.00037 2.03486 A24 2.06742 -0.00090 0.00000 0.00540 0.00522 2.07265 A25 1.65388 -0.00090 0.00000 0.03922 0.03929 1.69316 A26 1.51526 -0.00182 0.00000 -0.05395 -0.05384 1.46142 A27 1.71886 0.00172 0.00000 0.02424 0.02372 1.74257 A28 2.11499 -0.00066 0.00000 0.00291 0.00348 2.11848 A29 2.12034 0.00071 0.00000 0.00205 0.00105 2.12139 A30 2.02959 0.00013 0.00000 -0.00751 -0.00720 2.02239 D1 1.35925 -0.00591 0.00000 -0.08050 -0.08031 1.27894 D2 -1.46347 -0.00601 0.00000 -0.03820 -0.03799 -1.50147 D3 3.10936 -0.00350 0.00000 -0.02529 -0.02511 3.08425 D4 0.28663 -0.00360 0.00000 0.01702 0.01721 0.30384 D5 -0.24260 -0.00242 0.00000 -0.03902 -0.03903 -0.28163 D6 -3.06532 -0.00253 0.00000 0.00328 0.00329 -3.06204 D7 0.00614 -0.00050 0.00000 -0.00051 -0.00044 0.00570 D8 -2.10647 0.00027 0.00000 0.00059 0.00121 -2.10526 D9 2.15014 0.00037 0.00000 0.01540 0.01634 2.16648 D10 -2.12432 -0.00088 0.00000 -0.01568 -0.01656 -2.14088 D11 2.04625 -0.00011 0.00000 -0.01459 -0.01491 2.03134 D12 0.01968 -0.00001 0.00000 0.00023 0.00022 0.01990 D13 2.12491 -0.00084 0.00000 -0.00132 -0.00193 2.12298 D14 0.01229 -0.00007 0.00000 -0.00022 -0.00027 0.01202 D15 -2.01428 0.00003 0.00000 0.01459 0.01485 -1.99943 D16 -1.41901 0.00320 0.00000 0.07847 0.07847 -1.34053 D17 3.08398 -0.00249 0.00000 0.04047 0.04063 3.12461 D18 0.34902 0.00434 0.00000 0.11418 0.11392 0.46295 D19 1.41095 0.00286 0.00000 0.03890 0.03911 1.45006 D20 -0.36925 -0.00282 0.00000 0.00090 0.00127 -0.36798 D21 -3.10421 0.00400 0.00000 0.07462 0.07456 -3.02964 D22 0.00746 0.00019 0.00000 0.00464 0.00455 0.01201 D23 2.11130 -0.00001 0.00000 0.00671 0.00692 2.11822 D24 -2.12794 -0.00030 0.00000 0.00120 0.00103 -2.12691 D25 2.13090 0.00052 0.00000 0.00656 0.00668 2.13758 D26 -2.04844 0.00033 0.00000 0.00863 0.00905 -2.03939 D27 -0.00450 0.00004 0.00000 0.00312 0.00316 -0.00134 D28 -2.10049 0.00010 0.00000 0.00124 0.00102 -2.09947 D29 0.00335 -0.00010 0.00000 0.00331 0.00339 0.00674 D30 2.04730 -0.00038 0.00000 -0.00220 -0.00251 2.04479 D31 1.35198 -0.00230 0.00000 -0.07696 -0.07708 1.27491 D32 -1.50895 -0.00166 0.00000 -0.04829 -0.04849 -1.55744 D33 -0.39629 -0.00398 0.00000 -0.12179 -0.12148 -0.51777 D34 3.02596 -0.00334 0.00000 -0.09312 -0.09290 2.93306 D35 -3.10859 0.00222 0.00000 -0.04336 -0.04362 3.13097 D36 0.31366 0.00286 0.00000 -0.01470 -0.01504 0.29862 D37 -1.31046 0.00497 0.00000 0.07722 0.07704 -1.23341 D38 0.24562 0.00224 0.00000 0.03793 0.03791 0.28354 D39 -3.10778 0.00334 0.00000 0.02240 0.02228 -3.08549 D40 1.54549 0.00451 0.00000 0.04722 0.04705 1.59254 D41 3.10157 0.00178 0.00000 0.00793 0.00792 3.10949 D42 -0.25183 0.00288 0.00000 -0.00760 -0.00771 -0.25954 Item Value Threshold Converged? Maximum Force 0.024563 0.000450 NO RMS Force 0.003578 0.000300 NO Maximum Displacement 0.165437 0.001800 NO RMS Displacement 0.045677 0.001200 NO Predicted change in Energy=-8.055265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718951 -1.502048 2.069198 2 6 0 1.374253 -0.928403 1.045958 3 6 0 0.981024 0.297801 0.473795 4 6 0 -0.702149 -0.333780 -0.713908 5 6 0 -0.765772 -1.718305 -0.445582 6 6 0 -1.200485 -2.202567 0.730900 7 1 0 1.007713 -2.461032 2.452722 8 1 0 2.007191 -1.548097 0.426216 9 1 0 -0.185718 -2.364628 -1.092656 10 1 0 -1.753488 -1.590170 1.417327 11 1 0 -1.196263 -3.254298 0.940779 12 1 0 0.022878 -0.947570 2.669850 13 1 0 1.555039 0.712347 -0.331631 14 1 0 0.439456 1.001669 1.078096 15 1 0 -1.405589 0.316051 -0.227406 16 1 0 -0.338517 0.002997 -1.665150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343693 0.000000 3 C 2.419391 1.409105 0.000000 4 C 3.336173 2.786063 2.154670 0.000000 5 C 2.928359 2.725498 2.821566 1.411721 0.000000 6 C 2.442540 2.889988 3.328201 2.414161 1.344467 7 H 1.072438 2.112413 3.395294 4.180475 3.478082 8 H 2.088319 1.081070 2.112491 3.180404 2.911757 9 H 3.399970 3.011631 3.302058 2.129435 1.083005 10 H 2.558448 3.218480 3.454309 2.688121 2.112447 11 H 2.830504 3.468198 4.192382 3.392870 2.113432 12 H 1.073659 2.112725 2.700306 3.514572 3.304832 13 H 3.371434 2.149999 1.072404 2.517024 3.362620 14 H 2.707212 2.144774 1.074201 2.509574 3.342518 15 H 3.618501 3.301158 2.487557 1.074147 2.143729 16 H 4.162783 3.339340 2.530452 1.072618 2.152388 6 7 8 9 10 6 C 0.000000 7 H 2.812048 0.000000 8 H 3.287910 2.437035 0.000000 9 H 2.093172 3.742095 2.789722 0.000000 10 H 1.073325 3.074845 3.889317 3.059036 0.000000 11 H 1.072476 2.787965 3.665790 2.438764 1.818494 12 H 2.613649 1.818683 3.054836 4.025918 2.266545 13 H 4.149530 4.257055 2.426598 3.616237 4.393949 14 H 3.616224 3.768661 3.063339 4.054006 3.411995 15 H 2.702565 4.551846 3.943265 3.069655 2.541626 16 H 3.368762 4.984039 3.504576 2.440644 3.747265 11 12 13 14 15 11 H 0.000000 12 H 3.130014 0.000000 13 H 4.992290 3.756558 0.000000 14 H 4.561544 2.550833 1.820869 0.000000 15 H 3.762429 3.468624 2.988851 2.361906 0.000000 16 H 4.258705 4.452686 2.422190 3.021256 1.817623 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 -1.245005 1.187820 0.178621 2 6 0 -1.346760 0.002898 -0.446771 3 6 0 -1.071649 -1.225338 0.186732 4 6 0 1.082888 -1.201908 0.191508 5 6 0 1.378454 0.034212 -0.422988 6 6 0 1.197304 1.209506 0.204276 7 1 0 -1.409792 2.111691 -0.340446 8 1 0 -1.315346 -0.014747 -1.527240 9 1 0 1.473921 0.028709 -1.501764 10 1 0 1.068489 1.260948 1.268600 11 1 0 1.377553 2.143520 -0.291036 12 1 0 -1.197963 1.253944 1.249210 13 1 0 -1.186449 -2.139446 -0.362157 14 1 0 -1.189604 -1.296874 1.252038 15 1 0 1.172220 -1.278543 1.259188 16 1 0 1.235578 -2.112342 -0.354665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4981371 3.5546562 2.3070842 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 226.6115054437 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= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000130 -0.000123 0.001868 Ang= -0.22 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=4724458. 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) = -231.604047102 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 0.011030837 0.001891653 0.004437346 2 6 0.002288082 -0.003177609 0.003028591 3 6 -0.035709547 -0.011014435 -0.027518567 4 6 0.034820310 0.015803856 0.022166900 5 6 -0.002845225 -0.005125378 -0.000284998 6 6 -0.007945658 -0.004624149 -0.008087345 7 1 -0.001889846 -0.001519188 -0.002124888 8 1 0.004188264 0.002687634 0.007892277 9 1 -0.007217023 0.000915662 0.001343350 10 1 -0.001916369 -0.000220891 -0.002352117 11 1 0.002608783 0.000074687 0.001085435 12 1 0.002612850 0.001455810 0.000740726 13 1 0.004065069 0.002588004 0.003862730 14 1 0.003748206 0.001772026 0.001348236 15 1 -0.002650534 -0.000605190 -0.002904927 16 1 -0.005188199 -0.000902491 -0.002632749 ------------------------------------------------------------------- Cartesian Forces: Max 0.035709547 RMS 0.009945399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024612418 RMS 0.003781422 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 --- -1.32531 0.00530 0.01075 0.01516 0.02025 Eigenvalues --- 0.03489 0.03848 0.04915 0.05138 0.05625 Eigenvalues --- 0.05679 0.05913 0.06140 0.06607 0.06801 Eigenvalues --- 0.07883 0.07976 0.08078 0.08355 0.08458 Eigenvalues --- 0.09081 0.09214 0.14079 0.15194 0.16719 Eigenvalues --- 0.17832 0.18748 0.31309 0.35005 0.37080 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37234 0.37295 0.39000 Eigenvalues --- 0.45373 1.664351000.000001000.000001000.00000 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 R2 D17 D35 R14 1 0.55273 -0.53689 0.19227 -0.18340 0.17409 D2 D36 D4 D20 A10 1 0.16498 -0.15749 0.14605 0.14588 -0.13800 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03031 0.04775 -0.03133 -1.32531 2 R2 -0.61145 -0.53689 0.00197 0.00530 3 R3 0.00007 -0.00071 -0.01529 0.01075 4 R4 0.00011 0.00531 0.00169 0.01516 5 R5 -0.03376 -0.09575 -0.00099 0.02025 6 R6 0.00032 0.11610 -0.00027 0.03489 7 R7 0.56588 0.55273 -0.00128 0.03848 8 R8 0.00007 0.00078 0.00013 0.04915 9 R9 0.00012 0.00668 0.00020 0.05138 10 R10 -0.03318 -0.08069 0.00008 0.05625 11 R11 0.00012 0.00647 0.00077 0.05679 12 R12 0.00008 0.00066 -0.00019 0.05913 13 R13 0.03074 0.04401 0.00100 0.06140 14 R14 0.00038 0.17409 -0.00087 0.06607 15 R15 0.00010 0.00525 0.00032 0.06801 16 R16 0.00007 -0.00066 -0.00062 0.07883 17 A1 0.12887 0.10203 -0.00054 0.07976 18 A2 -0.01956 0.00446 -0.00003 0.08078 19 A3 0.02690 0.01986 -0.00020 0.08355 20 A4 0.01044 -0.07226 -0.00062 0.08458 21 A5 -0.05690 -0.00320 0.00011 0.09081 22 A6 -0.02621 -0.03118 -0.00023 0.09214 23 A7 0.00240 -0.05376 -0.00026 0.14079 24 A8 0.00213 0.07246 0.00025 0.15194 25 A9 -0.00602 -0.03802 0.00010 0.16719 26 A10 -0.11625 -0.13800 -0.00063 0.17832 27 A11 0.02420 0.04402 -0.00062 0.18748 28 A12 -0.00523 0.01752 -0.00035 0.31309 29 A13 -0.01641 -0.08867 -0.00011 0.35005 30 A14 0.03961 0.08101 -0.00071 0.37080 31 A15 0.02637 0.00803 -0.00010 0.37229 32 A16 -0.09471 -0.06022 0.00001 0.37230 33 A17 0.03756 0.03376 0.00001 0.37230 34 A18 -0.02848 -0.08938 0.00002 0.37230 35 A19 -0.01012 0.01270 0.00000 0.37230 36 A20 0.02935 0.03616 0.00001 0.37230 37 A21 0.02484 0.00871 -0.00068 0.37231 38 A22 0.00325 -0.08549 0.00004 0.37234 39 A23 -0.00586 0.01979 -0.00006 0.37295 40 A24 0.00155 0.05555 -0.00203 0.39000 41 A25 0.11133 0.10652 0.00442 0.45373 42 A26 -0.05724 -0.04449 -0.00202 1.66435 43 A27 0.02322 -0.03129 0.000001000.00000 44 A28 0.03176 0.04796 0.000001000.00000 45 A29 -0.02615 -0.02904 0.000001000.00000 46 A30 -0.02338 -0.02604 0.000001000.00000 47 D1 0.04777 0.09542 0.000001000.00000 48 D2 0.05384 0.16498 0.000001000.00000 49 D3 0.13960 0.07649 0.000001000.00000 50 D4 0.14567 0.14605 0.000001000.00000 51 D5 0.03371 0.03524 0.000001000.00000 52 D6 0.03978 0.10480 0.000001000.00000 53 D7 0.00426 0.02244 0.000001000.00000 54 D8 -0.01730 -0.01671 0.000001000.00000 55 D9 0.01539 0.01473 0.000001000.00000 56 D10 -0.00860 0.00819 0.000001000.00000 57 D11 -0.03016 -0.03096 0.000001000.00000 58 D12 0.00253 0.00048 0.000001000.00000 59 D13 0.02593 0.04111 0.000001000.00000 60 D14 0.00437 0.00195 0.000001000.00000 61 D15 0.03706 0.03340 0.000001000.00000 62 D16 0.07799 0.01395 0.000001000.00000 63 D17 0.16278 0.19227 0.000001000.00000 64 D18 0.05228 0.03150 0.000001000.00000 65 D19 0.07358 -0.03244 0.000001000.00000 66 D20 0.15837 0.14588 0.000001000.00000 67 D21 0.04787 -0.01489 0.000001000.00000 68 D22 0.00347 0.00311 0.000001000.00000 69 D23 -0.01742 0.01299 0.000001000.00000 70 D24 0.01055 0.01387 0.000001000.00000 71 D25 -0.00586 -0.01246 0.000001000.00000 72 D26 -0.02675 -0.00258 0.000001000.00000 73 D27 0.00122 -0.00170 0.000001000.00000 74 D28 0.02560 -0.00519 0.000001000.00000 75 D29 0.00472 0.00469 0.000001000.00000 76 D30 0.03269 0.00557 0.000001000.00000 77 D31 -0.07258 -0.04976 0.000001000.00000 78 D32 -0.06894 -0.02385 0.000001000.00000 79 D33 -0.05620 -0.05784 0.000001000.00000 80 D34 -0.05256 -0.03193 0.000001000.00000 81 D35 -0.15746 -0.18340 0.000001000.00000 82 D36 -0.15381 -0.15749 0.000001000.00000 83 D37 -0.03967 -0.04592 0.000001000.00000 84 D38 -0.03678 -0.02951 0.000001000.00000 85 D39 -0.13494 -0.07097 0.000001000.00000 86 D40 -0.04462 -0.07913 0.000001000.00000 87 D41 -0.04173 -0.06272 0.000001000.00000 88 D42 -0.13990 -0.10418 0.000001000.00000 RFO step: Lambda0=7.403442267D-04 Lambda=-1.11785420D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.04207468 RMS(Int)= 0.00149515 Iteration 2 RMS(Cart)= 0.00185182 RMS(Int)= 0.00062756 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00062756 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53921 -0.00305 0.00000 -0.00856 -0.00848 2.53073 R2 4.61573 0.01092 0.00000 -0.17431 -0.17396 4.44178 R3 2.02661 0.00009 0.00000 0.00077 0.00077 2.02738 R4 2.02892 -0.00053 0.00000 -0.00165 -0.00165 2.02727 R5 2.66282 0.00689 0.00000 0.02270 0.02267 2.68549 R6 2.04293 -0.00361 0.00000 0.00344 0.00344 2.04636 R7 4.07174 -0.02461 0.00000 -0.19341 -0.19377 3.87797 R8 2.02655 0.00028 0.00000 0.00205 0.00205 2.02861 R9 2.02995 0.00003 0.00000 0.00149 0.00149 2.03143 R10 2.66777 0.00629 0.00000 0.02358 0.02344 2.69121 R11 2.02984 0.00005 0.00000 0.00177 0.00177 2.03161 R12 2.02695 0.00029 0.00000 0.00211 0.00211 2.02906 R13 2.54068 -0.00296 0.00000 -0.00941 -0.00938 2.53130 R14 2.04658 -0.00521 0.00000 0.00542 0.00542 2.05201 R15 2.02829 -0.00064 0.00000 -0.00214 -0.00214 2.02615 R16 2.02669 0.00015 0.00000 0.00101 0.00101 2.02769 A1 1.65935 -0.00151 0.00000 0.04553 0.04585 1.70520 A2 2.12089 0.00015 0.00000 0.00505 0.00376 2.12465 A3 2.11967 -0.00053 0.00000 -0.00071 -0.00011 2.11956 A4 1.72245 0.00222 0.00000 0.02342 0.02250 1.74496 A5 1.51594 -0.00123 0.00000 -0.04628 -0.04618 1.46976 A6 2.02228 0.00049 0.00000 -0.01004 -0.00979 2.01249 A7 2.14673 0.00015 0.00000 -0.02100 -0.02110 2.12563 A8 2.06845 -0.00165 0.00000 0.00787 0.00713 2.07558 A9 2.01466 0.00162 0.00000 -0.00306 -0.00353 2.01112 A10 1.75864 0.00521 0.00000 0.04093 0.04097 1.79961 A11 2.08515 -0.00184 0.00000 -0.01859 -0.01976 2.06539 A12 2.07426 -0.00098 0.00000 -0.01174 -0.01395 2.06031 A13 1.68851 0.00268 0.00000 0.00772 0.00824 1.69675 A14 1.67934 -0.00057 0.00000 0.04241 0.04235 1.72169 A15 2.02536 -0.00064 0.00000 -0.01221 -0.01351 2.01186 A16 1.79047 0.00382 0.00000 0.04702 0.04693 1.83740 A17 1.65549 0.00040 0.00000 0.04367 0.04372 1.69921 A18 1.70317 0.00242 0.00000 0.00577 0.00637 1.70953 A19 2.06885 -0.00107 0.00000 -0.01440 -0.01702 2.05183 A20 2.08492 -0.00164 0.00000 -0.01965 -0.02083 2.06409 A21 2.01943 -0.00059 0.00000 -0.01347 -0.01488 2.00455 A22 2.13429 0.00099 0.00000 -0.01967 -0.01995 2.11434 A23 2.03486 0.00024 0.00000 0.00379 0.00372 2.03858 A24 2.07265 -0.00123 0.00000 0.00667 0.00647 2.07912 A25 1.69316 -0.00193 0.00000 0.04230 0.04253 1.73569 A26 1.46142 -0.00018 0.00000 -0.04507 -0.04492 1.41650 A27 1.74257 0.00161 0.00000 0.02952 0.02872 1.77129 A28 2.11848 -0.00123 0.00000 0.00134 0.00180 2.12028 A29 2.12139 0.00092 0.00000 0.00148 0.00009 2.12148 A30 2.02239 0.00040 0.00000 -0.00959 -0.00924 2.01314 D1 1.27894 -0.00509 0.00000 -0.07927 -0.07902 1.19992 D2 -1.50147 -0.00577 0.00000 -0.02605 -0.02581 -1.52728 D3 3.08425 -0.00337 0.00000 -0.02037 -0.02012 3.06413 D4 0.30384 -0.00406 0.00000 0.03285 0.03309 0.33693 D5 -0.28163 -0.00267 0.00000 -0.05263 -0.05262 -0.33425 D6 -3.06204 -0.00336 0.00000 0.00059 0.00059 -3.06144 D7 0.00570 -0.00059 0.00000 0.00212 0.00203 0.00773 D8 -2.10526 0.00056 0.00000 0.00656 0.00711 -2.09815 D9 2.16648 0.00024 0.00000 0.02379 0.02481 2.19128 D10 -2.14088 -0.00084 0.00000 -0.01881 -0.01984 -2.16072 D11 2.03134 0.00031 0.00000 -0.01437 -0.01476 2.01659 D12 0.01990 -0.00001 0.00000 0.00285 0.00294 0.02284 D13 2.12298 -0.00119 0.00000 -0.00232 -0.00302 2.11996 D14 0.01202 -0.00004 0.00000 0.00212 0.00206 0.01408 D15 -1.99943 -0.00036 0.00000 0.01935 0.01976 -1.97967 D16 -1.34053 0.00176 0.00000 0.07511 0.07513 -1.26541 D17 3.12461 -0.00411 0.00000 0.04634 0.04675 -3.11183 D18 0.46295 0.00395 0.00000 0.14665 0.14604 0.60899 D19 1.45006 0.00181 0.00000 0.02562 0.02594 1.47601 D20 -0.36798 -0.00405 0.00000 -0.00314 -0.00244 -0.37041 D21 -3.02964 0.00400 0.00000 0.09716 0.09686 -2.93278 D22 0.01201 0.00015 0.00000 0.00994 0.00997 0.02198 D23 2.11822 0.00004 0.00000 0.01922 0.02011 2.13833 D24 -2.12691 -0.00009 0.00000 0.01477 0.01505 -2.11187 D25 2.13758 0.00035 0.00000 0.00322 0.00294 2.14052 D26 -2.03939 0.00024 0.00000 0.01250 0.01308 -2.02632 D27 -0.00134 0.00011 0.00000 0.00805 0.00801 0.00667 D28 -2.09947 0.00008 0.00000 0.00017 -0.00058 -2.10005 D29 0.00674 -0.00003 0.00000 0.00945 0.00956 0.01629 D30 2.04479 -0.00016 0.00000 0.00500 0.00449 2.04928 D31 1.27491 -0.00091 0.00000 -0.08241 -0.08254 1.19237 D32 -1.55744 -0.00068 0.00000 -0.05041 -0.05065 -1.60810 D33 -0.51777 -0.00334 0.00000 -0.15795 -0.15727 -0.67504 D34 2.93306 -0.00310 0.00000 -0.12595 -0.12538 2.80768 D35 3.13097 0.00388 0.00000 -0.05247 -0.05305 3.07792 D36 0.29862 0.00411 0.00000 -0.02047 -0.02116 0.27746 D37 -1.23341 0.00397 0.00000 0.07835 0.07807 -1.15535 D38 0.28354 0.00249 0.00000 0.05109 0.05103 0.33457 D39 -3.08549 0.00304 0.00000 0.01357 0.01339 -3.07211 D40 1.59254 0.00399 0.00000 0.04506 0.04484 1.63738 D41 3.10949 0.00251 0.00000 0.01780 0.01781 3.12730 D42 -0.25954 0.00306 0.00000 -0.01972 -0.01984 -0.27938 Item Value Threshold Converged? Maximum Force 0.024612 0.000450 NO RMS Force 0.003781 0.000300 NO Maximum Displacement 0.158926 0.001800 NO RMS Displacement 0.042147 0.001200 NO Predicted change in Energy=-5.679036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689720 -1.517449 2.037066 2 6 0 1.381807 -0.921885 1.057378 3 6 0 0.937260 0.285500 0.453951 4 6 0 -0.660568 -0.322307 -0.681288 5 6 0 -0.779079 -1.721448 -0.443604 6 6 0 -1.159275 -2.191296 0.751791 7 1 0 0.988336 -2.464214 2.443830 8 1 0 2.055366 -1.518349 0.454722 9 1 0 -0.252871 -2.380584 -1.127541 10 1 0 -1.669388 -1.569939 1.461227 11 1 0 -1.190194 -3.243974 0.957365 12 1 0 -0.041757 -0.982026 2.610771 13 1 0 1.520855 0.700418 -0.345826 14 1 0 0.431414 1.003792 1.073448 15 1 0 -1.397902 0.321898 -0.237281 16 1 0 -0.295199 0.001829 -1.637501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339205 0.000000 3 C 2.412085 1.421100 0.000000 4 C 3.262069 2.748408 2.052133 0.000000 5 C 2.890105 2.749849 2.789133 1.424126 0.000000 6 C 2.350486 2.856902 3.258633 2.407394 1.339506 7 H 1.072843 2.110888 3.394577 4.131950 3.465938 8 H 2.090169 1.082888 2.122271 3.177630 2.980321 9 H 3.412949 3.094163 3.320472 2.145196 1.085876 10 H 2.428937 3.145292 3.354381 2.676691 2.108076 11 H 2.771411 3.466596 4.151707 3.391435 2.109459 12 H 1.072787 2.107885 2.686441 3.414061 3.227939 13 H 3.359746 2.149461 1.073492 2.432510 3.341360 14 H 2.711445 2.147495 1.074988 2.455618 3.345694 15 H 3.593608 3.309066 2.435591 1.075083 2.144941 16 H 4.096427 3.305748 2.444094 1.073733 2.151561 6 7 8 9 10 6 C 0.000000 7 H 2.747674 0.000000 8 H 3.297731 2.447400 0.000000 9 H 2.095063 3.781835 2.928304 0.000000 10 H 1.072193 2.971318 3.858693 3.060292 0.000000 11 H 1.073009 2.750199 3.709999 2.443533 1.812704 12 H 2.483342 1.812689 3.055179 3.996938 2.077565 13 H 4.092661 4.252135 2.418576 3.640022 4.312495 14 H 3.583622 3.770301 3.062881 4.094704 3.344822 15 H 2.711338 4.543667 3.973718 3.067095 2.556889 16 H 3.356359 4.938228 3.494781 2.436749 3.736438 11 12 13 14 15 11 H 0.000000 12 H 3.028047 0.000000 13 H 4.960476 3.743507 0.000000 14 H 4.548253 2.555528 1.814733 0.000000 15 H 3.766400 3.413319 2.945199 2.351465 0.000000 16 H 4.250834 4.368068 2.335488 2.980124 1.810805 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 -1.184492 1.197101 0.172723 2 6 0 -1.359069 0.020862 -0.443274 3 6 0 -1.036679 -1.210396 0.188860 4 6 0 1.015453 -1.211454 0.186638 5 6 0 1.390629 0.023834 -0.414562 6 6 0 1.165796 1.191187 0.202700 7 1 0 -1.361669 2.128657 -0.329079 8 1 0 -1.374649 -0.006213 -1.525711 9 1 0 1.553327 0.016401 -1.488154 10 1 0 0.987652 1.240960 1.258818 11 1 0 1.387902 2.128353 -0.270309 12 1 0 -1.089720 1.261563 1.239370 13 1 0 -1.172600 -2.119111 -0.366251 14 1 0 -1.197164 -1.291689 1.248687 15 1 0 1.154225 -1.310475 1.248119 16 1 0 1.162871 -2.115254 -0.374001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5285508 3.6866505 2.3636512 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 228.2591086196 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= 7.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.001087 0.000417 0.005917 Ang= -0.69 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=4724575. 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) = -231.609135572 A.U. after 13 cycles NFock= 13 Conv=0.49D-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 0.018729616 0.003180710 0.013443594 2 6 0.000184302 -0.003743613 -0.002024962 3 6 -0.034749064 -0.011626559 -0.028660582 4 6 0.034984393 0.016099947 0.020571582 5 6 0.002092036 -0.003783825 -0.001364020 6 6 -0.018239361 -0.009840824 -0.011074737 7 1 -0.001709953 -0.002009891 -0.002851587 8 1 0.002758018 0.002899165 0.009003786 9 1 -0.007267744 0.002519587 0.003628354 10 1 -0.003255621 -0.000053528 -0.003472896 11 1 0.003303747 -0.000163170 0.001066062 12 1 0.004042186 0.002487501 0.001530321 13 1 0.005062672 0.003673916 0.005076624 14 1 0.002632635 0.001374908 0.000710457 15 1 -0.001613233 -0.000133721 -0.002121991 16 1 -0.006954631 -0.000880603 -0.003460005 ------------------------------------------------------------------- Cartesian Forces: Max 0.034984393 RMS 0.010791109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025033532 RMS 0.004373333 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 --- -1.31278 0.00524 0.01328 0.01508 0.02076 Eigenvalues --- 0.03577 0.03848 0.05018 0.05099 0.05685 Eigenvalues --- 0.05796 0.05982 0.06254 0.06493 0.06628 Eigenvalues --- 0.07799 0.07917 0.08143 0.08334 0.08643 Eigenvalues --- 0.09201 0.09562 0.14591 0.15038 0.16741 Eigenvalues --- 0.17889 0.19007 0.31024 0.34945 0.37022 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37233 0.37294 0.38977 Eigenvalues --- 0.45283 1.629741000.000001000.000001000.00000 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 R2 D17 R14 D35 1 0.57260 -0.52150 0.18371 0.17489 -0.17374 D2 D36 D20 D4 A10 1 0.16892 -0.15321 0.14478 0.14412 -0.14029 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03016 0.04855 -0.03977 -1.31278 2 R2 -0.61078 -0.52150 0.00120 0.00524 3 R3 0.00007 -0.00078 -0.00513 0.01328 4 R4 0.00007 0.00545 0.00521 0.01508 5 R5 -0.03253 -0.09761 -0.00125 0.02076 6 R6 0.00032 0.11669 -0.00018 0.03577 7 R7 0.56720 0.57260 -0.00066 0.03848 8 R8 0.00009 0.00061 0.00041 0.05018 9 R9 0.00012 0.00659 -0.00015 0.05099 10 R10 -0.03243 -0.08241 -0.00069 0.05685 11 R11 0.00013 0.00635 -0.00038 0.05796 12 R12 0.00009 0.00050 -0.00103 0.05982 13 R13 0.03050 0.04586 0.00069 0.06254 14 R14 0.00039 0.17489 0.00134 0.06493 15 R15 0.00005 0.00543 0.00133 0.06628 16 R16 0.00007 -0.00074 -0.00069 0.07799 17 A1 0.12835 0.09823 -0.00022 0.07917 18 A2 -0.02373 0.00262 0.00008 0.08143 19 A3 0.02801 0.02171 -0.00007 0.08334 20 A4 0.00989 -0.07629 -0.00115 0.08643 21 A5 -0.05605 0.00151 0.00065 0.09201 22 A6 -0.02608 -0.03158 -0.00061 0.09562 23 A7 0.00248 -0.04755 0.00076 0.14591 24 A8 0.00280 0.06766 0.00010 0.15038 25 A9 -0.00684 -0.04047 0.00029 0.16741 26 A10 -0.11718 -0.14029 -0.00295 0.17889 27 A11 0.02723 0.05109 -0.00057 0.19007 28 A12 -0.00041 0.02455 0.00155 0.31024 29 A13 -0.01689 -0.09205 0.00017 0.34945 30 A14 0.04113 0.07507 0.00049 0.37022 31 A15 0.02788 0.01428 -0.00013 0.37229 32 A16 -0.09618 -0.06268 0.00001 0.37230 33 A17 0.03932 0.02805 0.00001 0.37230 34 A18 -0.02850 -0.09226 0.00002 0.37230 35 A19 -0.00591 0.01676 0.00000 0.37230 36 A20 0.03239 0.04336 0.00000 0.37230 37 A21 0.02667 0.01539 -0.00097 0.37232 38 A22 0.00383 -0.07982 0.00053 0.37233 39 A23 -0.00676 0.01711 0.00017 0.37294 40 A24 0.00191 0.05284 0.00146 0.38977 41 A25 0.11015 0.10420 0.00434 0.45283 42 A26 -0.05608 -0.04036 -0.00118 1.62974 43 A27 0.02311 -0.03568 0.000001000.00000 44 A28 0.03281 0.04935 0.000001000.00000 45 A29 -0.03069 -0.03160 0.000001000.00000 46 A30 -0.02288 -0.02526 0.000001000.00000 47 D1 0.04884 0.10361 0.000001000.00000 48 D2 0.05475 0.16892 0.000001000.00000 49 D3 0.14128 0.07880 0.000001000.00000 50 D4 0.14720 0.14412 0.000001000.00000 51 D5 0.03379 0.03977 0.000001000.00000 52 D6 0.03970 0.10509 0.000001000.00000 53 D7 0.00455 0.02061 0.000001000.00000 54 D8 -0.01409 -0.01693 0.000001000.00000 55 D9 0.01973 0.01228 0.000001000.00000 56 D10 -0.01237 0.00952 0.000001000.00000 57 D11 -0.03101 -0.02802 0.000001000.00000 58 D12 0.00281 0.00119 0.000001000.00000 59 D13 0.02266 0.03905 0.000001000.00000 60 D14 0.00403 0.00151 0.000001000.00000 61 D15 0.03784 0.03071 0.000001000.00000 62 D16 0.07673 0.00529 0.000001000.00000 63 D17 0.15969 0.18371 0.000001000.00000 64 D18 0.05218 0.01729 0.000001000.00000 65 D19 0.07307 -0.03364 0.000001000.00000 66 D20 0.15602 0.14478 0.000001000.00000 67 D21 0.04851 -0.02164 0.000001000.00000 68 D22 0.00337 0.00381 0.000001000.00000 69 D23 -0.01787 0.01328 0.000001000.00000 70 D24 0.01223 0.01562 0.000001000.00000 71 D25 -0.00751 -0.01463 0.000001000.00000 72 D26 -0.02875 -0.00517 0.000001000.00000 73 D27 0.00135 -0.00282 0.000001000.00000 74 D28 0.02641 -0.00502 0.000001000.00000 75 D29 0.00518 0.00445 0.000001000.00000 76 D30 0.03527 0.00679 0.000001000.00000 77 D31 -0.07146 -0.03968 0.000001000.00000 78 D32 -0.06846 -0.01915 0.000001000.00000 79 D33 -0.05599 -0.04172 0.000001000.00000 80 D34 -0.05300 -0.02118 0.000001000.00000 81 D35 -0.15435 -0.17374 0.000001000.00000 82 D36 -0.15135 -0.15321 0.000001000.00000 83 D37 -0.04092 -0.05576 0.000001000.00000 84 D38 -0.03697 -0.03492 0.000001000.00000 85 D39 -0.13584 -0.07323 0.000001000.00000 86 D40 -0.04562 -0.08436 0.000001000.00000 87 D41 -0.04166 -0.06352 0.000001000.00000 88 D42 -0.14053 -0.10183 0.000001000.00000 RFO step: Lambda0=1.203723365D-03 Lambda=-3.49978172D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03502457 RMS(Int)= 0.00154055 Iteration 2 RMS(Cart)= 0.00152718 RMS(Int)= 0.00069494 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00069494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53073 -0.00093 0.00000 0.00242 0.00251 2.53324 R2 4.44178 0.01948 0.00000 -0.12305 -0.12283 4.31894 R3 2.02738 0.00022 0.00000 0.00137 0.00137 2.02875 R4 2.02727 -0.00070 0.00000 -0.00293 -0.00293 2.02434 R5 2.68549 0.00777 0.00000 0.02949 0.02952 2.71501 R6 2.04636 -0.00489 0.00000 0.00497 0.00497 2.05133 R7 3.87797 -0.02503 0.00000 -0.13371 -0.13393 3.74404 R8 2.02861 0.00039 0.00000 0.00313 0.00313 2.03174 R9 2.03143 0.00009 0.00000 0.00255 0.00255 2.03398 R10 2.69121 0.00709 0.00000 0.03123 0.03108 2.72229 R11 2.03161 0.00015 0.00000 0.00296 0.00296 2.03457 R12 2.02906 0.00045 0.00000 0.00342 0.00342 2.03248 R13 2.53130 -0.00026 0.00000 0.00518 0.00517 2.53647 R14 2.05201 -0.00734 0.00000 0.00714 0.00714 2.05915 R15 2.02615 -0.00078 0.00000 -0.00357 -0.00357 2.02258 R16 2.02769 0.00027 0.00000 0.00175 0.00175 2.02944 A1 1.70520 -0.00367 0.00000 0.03350 0.03362 1.73882 A2 2.12465 0.00037 0.00000 0.00886 0.00777 2.13242 A3 2.11956 -0.00098 0.00000 -0.00494 -0.00501 2.11455 A4 1.74496 0.00265 0.00000 0.02054 0.01977 1.76473 A5 1.46976 0.00078 0.00000 -0.01089 -0.01071 1.45905 A6 2.01249 0.00072 0.00000 -0.01561 -0.01573 1.99676 A7 2.12563 0.00229 0.00000 -0.01729 -0.01721 2.10842 A8 2.07558 -0.00242 0.00000 0.01035 0.00945 2.08503 A9 2.01112 0.00069 0.00000 -0.01191 -0.01240 1.99873 A10 1.79961 0.00542 0.00000 0.02660 0.02648 1.82609 A11 2.06539 -0.00230 0.00000 -0.02665 -0.02742 2.03798 A12 2.06031 -0.00125 0.00000 -0.01097 -0.01392 2.04640 A13 1.69675 0.00294 0.00000 -0.00922 -0.00865 1.68810 A14 1.72169 -0.00053 0.00000 0.07677 0.07640 1.79808 A15 2.01186 -0.00089 0.00000 -0.01515 -0.01640 1.99545 A16 1.83740 0.00287 0.00000 0.03532 0.03497 1.87237 A17 1.69921 0.00070 0.00000 0.06956 0.06925 1.76845 A18 1.70953 0.00324 0.00000 -0.00535 -0.00460 1.70494 A19 2.05183 -0.00098 0.00000 -0.01122 -0.01454 2.03730 A20 2.06409 -0.00207 0.00000 -0.02971 -0.03036 2.03373 A21 2.00455 -0.00098 0.00000 -0.01765 -0.01906 1.98549 A22 2.11434 0.00344 0.00000 -0.01208 -0.01249 2.10185 A23 2.03858 -0.00119 0.00000 -0.00325 -0.00308 2.03551 A24 2.07912 -0.00195 0.00000 0.00932 0.00936 2.08848 A25 1.73569 -0.00395 0.00000 0.03247 0.03238 1.76807 A26 1.41650 0.00195 0.00000 -0.01698 -0.01676 1.39973 A27 1.77129 0.00159 0.00000 0.03105 0.03037 1.80166 A28 2.12028 -0.00199 0.00000 -0.00245 -0.00259 2.11769 A29 2.12148 0.00155 0.00000 0.00467 0.00337 2.12485 A30 2.01314 0.00054 0.00000 -0.01536 -0.01541 1.99774 D1 1.19992 -0.00432 0.00000 -0.05744 -0.05738 1.14254 D2 -1.52728 -0.00601 0.00000 -0.00235 -0.00212 -1.52940 D3 3.06413 -0.00349 0.00000 -0.00645 -0.00634 3.05779 D4 0.33693 -0.00518 0.00000 0.04864 0.04891 0.38585 D5 -0.33425 -0.00290 0.00000 -0.06439 -0.06438 -0.39863 D6 -3.06144 -0.00458 0.00000 -0.00930 -0.00913 -3.07057 D7 0.00773 -0.00075 0.00000 0.01070 0.01043 0.01816 D8 -2.09815 0.00075 0.00000 0.01757 0.01770 -2.08045 D9 2.19128 0.00003 0.00000 0.03835 0.03886 2.23015 D10 -2.16072 -0.00077 0.00000 -0.01468 -0.01532 -2.17604 D11 2.01659 0.00073 0.00000 -0.00780 -0.00805 2.00853 D12 0.02284 0.00001 0.00000 0.01297 0.01311 0.03595 D13 2.11996 -0.00153 0.00000 0.00341 0.00302 2.12298 D14 0.01408 -0.00003 0.00000 0.01029 0.01028 0.02437 D15 -1.97967 -0.00075 0.00000 0.03106 0.03145 -1.94822 D16 -1.26541 -0.00004 0.00000 0.04063 0.04071 -1.22470 D17 -3.11183 -0.00606 0.00000 0.04558 0.04593 -3.06589 D18 0.60899 0.00223 0.00000 0.14544 0.14467 0.75366 D19 1.47601 0.00088 0.00000 -0.00756 -0.00704 1.46897 D20 -0.37041 -0.00514 0.00000 -0.00261 -0.00181 -0.37223 D21 -2.93278 0.00315 0.00000 0.09726 0.09692 -2.83586 D22 0.02198 0.00006 0.00000 0.02782 0.02800 0.04998 D23 2.13833 0.00019 0.00000 0.05452 0.05607 2.19439 D24 -2.11187 0.00002 0.00000 0.05049 0.05133 -2.06054 D25 2.14052 0.00020 0.00000 0.00388 0.00320 2.14372 D26 -2.02632 0.00033 0.00000 0.03058 0.03127 -1.99505 D27 0.00667 0.00016 0.00000 0.02655 0.02652 0.03320 D28 -2.10005 -0.00014 0.00000 0.00290 0.00158 -2.09847 D29 0.01629 -0.00002 0.00000 0.02960 0.02965 0.04594 D30 2.04928 -0.00018 0.00000 0.02557 0.02491 2.07419 D31 1.19237 0.00071 0.00000 -0.07569 -0.07582 1.11655 D32 -1.60810 0.00016 0.00000 -0.05824 -0.05849 -1.66659 D33 -0.67504 -0.00151 0.00000 -0.17727 -0.17647 -0.85152 D34 2.80768 -0.00206 0.00000 -0.15982 -0.15915 2.64853 D35 3.07792 0.00560 0.00000 -0.07287 -0.07350 3.00442 D36 0.27746 0.00505 0.00000 -0.05543 -0.05618 0.22128 D37 -1.15535 0.00289 0.00000 0.05614 0.05602 -1.09933 D38 0.33457 0.00258 0.00000 0.05535 0.05526 0.38982 D39 -3.07211 0.00311 0.00000 -0.00734 -0.00742 -3.07953 D40 1.63738 0.00362 0.00000 0.03578 0.03564 1.67302 D41 3.12730 0.00331 0.00000 0.03499 0.03487 -3.12101 D42 -0.27938 0.00385 0.00000 -0.02770 -0.02780 -0.30718 Item Value Threshold Converged? Maximum Force 0.025034 0.000450 NO RMS Force 0.004373 0.000300 NO Maximum Displacement 0.124338 0.001800 NO RMS Displacement 0.035065 0.001200 NO Predicted change in Energy=-1.480172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674847 -1.538056 2.016849 2 6 0 1.387127 -0.912998 1.068703 3 6 0 0.895986 0.287577 0.450995 4 6 0 -0.629900 -0.310654 -0.662187 5 6 0 -0.792773 -1.724727 -0.440551 6 6 0 -1.129177 -2.188224 0.773377 7 1 0 0.983682 -2.475487 2.439217 8 1 0 2.078741 -1.483859 0.457035 9 1 0 -0.312639 -2.389931 -1.157714 10 1 0 -1.618558 -1.563630 1.491668 11 1 0 -1.201299 -3.240314 0.976451 12 1 0 -0.061709 -1.014577 2.592178 13 1 0 1.484658 0.695199 -0.351036 14 1 0 0.451419 1.026729 1.094827 15 1 0 -1.417438 0.329654 -0.303078 16 1 0 -0.234442 -0.016736 -1.618227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340531 0.000000 3 C 2.415313 1.436720 0.000000 4 C 3.222750 2.725289 1.981258 0.000000 5 C 2.868375 2.772854 2.774190 1.440573 0.000000 6 C 2.285485 2.836407 3.214779 2.415655 1.342244 7 H 1.073568 2.117179 3.405178 4.112037 3.465905 8 H 2.099256 1.085517 2.130007 3.156866 3.018157 9 H 3.432007 3.166618 3.349294 2.160924 1.089655 10 H 2.352908 3.104249 3.291337 2.680761 2.107449 11 H 2.738619 3.482077 4.137720 3.405075 2.114661 12 H 1.071237 2.104857 2.682806 3.377757 3.199408 13 H 3.354117 2.147432 1.075148 2.362184 3.324266 14 H 2.734624 2.153781 1.076338 2.458646 3.387611 15 H 3.639789 3.360291 2.433583 1.076647 2.151647 16 H 4.044132 3.263796 2.377426 1.075541 2.148462 6 7 8 9 10 6 C 0.000000 7 H 2.705866 0.000000 8 H 3.299536 2.472149 0.000000 9 H 2.106308 3.824353 3.024414 0.000000 10 H 1.070305 2.915644 3.840162 3.067152 0.000000 11 H 1.073934 2.738391 3.756806 2.463236 1.803003 12 H 2.413497 1.802913 3.059507 4.002032 1.984026 13 H 4.050995 4.253202 2.398792 3.660469 4.257676 14 H 3.596878 3.788958 3.059085 4.163086 3.339497 15 H 2.753463 4.599388 4.011217 3.057306 2.616503 16 H 3.351967 4.898176 3.436564 2.418727 3.738998 11 12 13 14 15 11 H 0.000000 12 H 2.977103 0.000000 13 H 4.946195 3.738595 0.000000 14 H 4.577460 2.583078 1.807765 0.000000 15 H 3.798497 3.468064 2.925420 2.435709 0.000000 16 H 4.249544 4.330478 2.251206 2.986618 1.802521 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 -1.149305 1.204538 0.158847 2 6 0 -1.368659 0.026745 -0.442576 3 6 0 -1.007936 -1.206272 0.200627 4 6 0 0.973162 -1.220499 0.179881 5 6 0 1.403914 0.024385 -0.403186 6 6 0 1.135628 1.189536 0.206785 7 1 0 -1.339833 2.140773 -0.330757 8 1 0 -1.396978 -0.022133 -1.526623 9 1 0 1.626699 0.012855 -1.469761 10 1 0 0.931657 1.234211 1.256523 11 1 0 1.396905 2.132414 -0.235989 12 1 0 -1.051703 1.273542 1.223395 13 1 0 -1.146206 -2.107851 -0.368566 14 1 0 -1.240224 -1.302537 1.247183 15 1 0 1.194462 -1.368845 1.223044 16 1 0 1.104390 -2.103024 -0.420717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5198465 3.7681448 2.3883245 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 228.8211287699 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= 7.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001095 0.001480 0.002013 Ang= -0.31 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=4724477. 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) = -231.609681415 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0018 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 0.028922575 0.007400167 0.018813990 2 6 -0.005153396 -0.004534644 -0.005981850 3 6 -0.030425302 -0.014148326 -0.027530338 4 6 0.032974997 0.012638673 0.019160184 5 6 0.005236964 -0.002904279 0.002230430 6 6 -0.026975515 -0.011257393 -0.020609412 7 1 -0.001273403 -0.002601435 -0.004622783 8 1 0.001316842 0.002586973 0.011035472 9 1 -0.007236989 0.003800375 0.006960514 10 1 -0.003612204 0.001265703 -0.003536186 11 1 0.004990195 -0.000352793 0.000335323 12 1 0.003783606 0.003589631 0.001659485 13 1 0.005867701 0.004701635 0.006506585 14 1 -0.000798217 0.000060633 -0.000925251 15 1 0.001008678 0.000706579 0.000573405 16 1 -0.008626533 -0.000951499 -0.004069568 ------------------------------------------------------------------- Cartesian Forces: Max 0.032974997 RMS 0.011812519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026193991 RMS 0.005100216 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 --- -1.29391 0.00475 0.01274 0.01758 0.02208 Eigenvalues --- 0.03636 0.03865 0.04902 0.05273 0.05554 Eigenvalues --- 0.05793 0.06044 0.06316 0.06522 0.06656 Eigenvalues --- 0.07667 0.07867 0.08255 0.08294 0.08772 Eigenvalues --- 0.09410 0.09911 0.14734 0.15103 0.16612 Eigenvalues --- 0.17983 0.19215 0.30789 0.34905 0.37003 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37233 0.37294 0.38982 Eigenvalues --- 0.45209 1.600981000.000001000.000001000.00000 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 R2 R14 D17 D2 1 0.59890 -0.50259 0.17493 0.17107 0.17104 D35 A10 D20 D36 D4 1 -0.15604 -0.14422 0.14327 -0.14025 0.13654 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03023 0.04746 -0.04718 -1.29391 2 R2 -0.60841 -0.50259 -0.00033 0.00475 3 R3 0.00007 -0.00101 0.00059 0.01274 4 R4 0.00002 0.00599 0.00209 0.01758 5 R5 -0.03095 -0.10225 -0.00209 0.02208 6 R6 0.00030 0.11672 0.00018 0.03636 7 R7 0.57173 0.59890 0.00064 0.03865 8 R8 0.00010 0.00011 0.00117 0.04902 9 R9 0.00012 0.00621 0.00000 0.05273 10 R10 -0.03198 -0.08759 0.00010 0.05554 11 R11 0.00013 0.00591 -0.00070 0.05793 12 R12 0.00011 -0.00005 0.00207 0.06044 13 R13 0.03064 0.04552 0.00184 0.06316 14 R14 0.00038 0.17493 0.00022 0.06522 15 R15 0.00001 0.00607 0.00087 0.06656 16 R16 0.00008 -0.00104 0.00061 0.07667 17 A1 0.12702 0.09206 0.00045 0.07867 18 A2 -0.02703 0.00083 -0.00010 0.08255 19 A3 0.02605 0.02201 -0.00099 0.08294 20 A4 0.00883 -0.08163 -0.00031 0.08772 21 A5 -0.05397 0.00417 -0.00003 0.09410 22 A6 -0.02599 -0.02900 0.00071 0.09911 23 A7 0.00165 -0.04203 -0.00008 0.14734 24 A8 0.00408 0.06278 -0.00060 0.15103 25 A9 -0.00716 -0.03993 0.00041 0.16612 26 A10 -0.11829 -0.14422 -0.00318 0.17983 27 A11 0.02817 0.05808 -0.00094 0.19215 28 A12 0.00607 0.03490 -0.00144 0.30789 29 A13 -0.01871 -0.09383 -0.00062 0.34905 30 A14 0.04353 0.06062 -0.00195 0.37003 31 A15 0.02984 0.02417 0.00015 0.37229 32 A16 -0.09805 -0.06769 0.00003 0.37230 33 A17 0.04221 0.01506 -0.00002 0.37230 34 A18 -0.02987 -0.09410 0.00021 0.37230 35 A19 -0.00046 0.02272 0.00009 0.37230 36 A20 0.03378 0.05273 0.00015 0.37230 37 A21 0.02892 0.02552 -0.00005 0.37232 38 A22 0.00551 -0.07350 0.00041 0.37233 39 A23 -0.00826 0.01517 -0.00030 0.37294 40 A24 0.00196 0.04941 -0.00393 0.38982 41 A25 0.10817 0.09961 0.00013 0.45209 42 A26 -0.05433 -0.03801 0.00272 1.60098 43 A27 0.02312 -0.04214 0.000001000.00000 44 A28 0.03238 0.05064 0.000001000.00000 45 A29 -0.03560 -0.03497 0.000001000.00000 46 A30 -0.02250 -0.02194 0.000001000.00000 47 D1 0.05097 0.11444 0.000001000.00000 48 D2 0.05631 0.17104 0.000001000.00000 49 D3 0.14366 0.07994 0.000001000.00000 50 D4 0.14900 0.13654 0.000001000.00000 51 D5 0.03443 0.05097 0.000001000.00000 52 D6 0.03977 0.10757 0.000001000.00000 53 D7 0.00543 0.01820 0.000001000.00000 54 D8 -0.01157 -0.02034 0.000001000.00000 55 D9 0.02354 0.00550 0.000001000.00000 56 D10 -0.01475 0.01240 0.000001000.00000 57 D11 -0.03175 -0.02614 0.000001000.00000 58 D12 0.00336 -0.00030 0.000001000.00000 59 D13 0.02099 0.03831 0.000001000.00000 60 D14 0.00399 -0.00022 0.000001000.00000 61 D15 0.03911 0.02561 0.000001000.00000 62 D16 0.07404 -0.00294 0.000001000.00000 63 D17 0.15527 0.17107 0.000001000.00000 64 D18 0.05113 -0.00763 0.000001000.00000 65 D19 0.07166 -0.03073 0.000001000.00000 66 D20 0.15289 0.14327 0.000001000.00000 67 D21 0.04875 -0.03542 0.000001000.00000 68 D22 0.00273 -0.00048 0.000001000.00000 69 D23 -0.01978 0.00310 0.000001000.00000 70 D24 0.01244 0.00639 0.000001000.00000 71 D25 -0.00785 -0.01415 0.000001000.00000 72 D26 -0.03036 -0.01056 0.000001000.00000 73 D27 0.00186 -0.00728 0.000001000.00000 74 D28 0.02856 -0.00344 0.000001000.00000 75 D29 0.00605 0.00014 0.000001000.00000 76 D30 0.03827 0.00343 0.000001000.00000 77 D31 -0.06883 -0.02460 0.000001000.00000 78 D32 -0.06676 -0.00880 0.000001000.00000 79 D33 -0.05487 -0.01004 0.000001000.00000 80 D34 -0.05280 0.00575 0.000001000.00000 81 D35 -0.15022 -0.15604 0.000001000.00000 82 D36 -0.14815 -0.14025 0.000001000.00000 83 D37 -0.04244 -0.06675 0.000001000.00000 84 D38 -0.03739 -0.04477 0.000001000.00000 85 D39 -0.13689 -0.07194 0.000001000.00000 86 D40 -0.04662 -0.09101 0.000001000.00000 87 D41 -0.04156 -0.06903 0.000001000.00000 88 D42 -0.14106 -0.09620 0.000001000.00000 RFO step: Lambda0=1.718040355D-03 Lambda=-8.06879536D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01542118 RMS(Int)= 0.00023837 Iteration 2 RMS(Cart)= 0.00026205 RMS(Int)= 0.00012673 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53324 -0.00511 0.00000 -0.00324 -0.00322 2.53002 R2 4.31894 0.02619 0.00000 0.05211 0.05215 4.37109 R3 2.02875 0.00009 0.00000 -0.00035 -0.00035 2.02840 R4 2.02434 0.00004 0.00000 0.00139 0.00139 2.02573 R5 2.71501 0.00477 0.00000 -0.00989 -0.00988 2.70512 R6 2.05133 -0.00674 0.00000 -0.00055 -0.00055 2.05078 R7 3.74404 -0.02589 0.00000 0.08248 0.08244 3.82648 R8 2.03174 0.00014 0.00000 -0.00062 -0.00062 2.03111 R9 2.03398 -0.00018 0.00000 -0.00037 -0.00037 2.03361 R10 2.72229 0.00395 0.00000 -0.00989 -0.00991 2.71238 R11 2.03457 -0.00013 0.00000 -0.00046 -0.00046 2.03411 R12 2.03248 0.00019 0.00000 -0.00062 -0.00062 2.03186 R13 2.53647 -0.00635 0.00000 -0.00549 -0.00550 2.53097 R14 2.05915 -0.01009 0.00000 -0.00077 -0.00077 2.05838 R15 2.02258 0.00002 0.00000 0.00149 0.00149 2.02407 R16 2.02944 0.00007 0.00000 -0.00044 -0.00044 2.02900 A1 1.73882 -0.00518 0.00000 -0.01492 -0.01493 1.72390 A2 2.13242 0.00017 0.00000 -0.00181 -0.00208 2.13035 A3 2.11455 -0.00123 0.00000 0.00175 0.00180 2.11635 A4 1.76473 0.00324 0.00000 -0.01454 -0.01468 1.75005 A5 1.45905 0.00118 0.00000 0.01686 0.01689 1.47594 A6 1.99676 0.00140 0.00000 0.00465 0.00471 2.00148 A7 2.10842 0.00323 0.00000 0.00697 0.00693 2.11535 A8 2.08503 -0.00315 0.00000 -0.00116 -0.00121 2.08382 A9 1.99873 0.00094 0.00000 0.00083 0.00079 1.99952 A10 1.82609 0.00578 0.00000 -0.01900 -0.01901 1.80708 A11 2.03798 -0.00264 0.00000 0.00886 0.00853 2.04651 A12 2.04640 -0.00081 0.00000 0.01297 0.01251 2.05891 A13 1.68810 0.00391 0.00000 -0.00906 -0.00896 1.67913 A14 1.79808 -0.00291 0.00000 -0.01856 -0.01847 1.77962 A15 1.99545 -0.00105 0.00000 0.00878 0.00840 2.00385 A16 1.87237 0.00277 0.00000 -0.01594 -0.01599 1.85638 A17 1.76845 -0.00124 0.00000 -0.02153 -0.02145 1.74700 A18 1.70494 0.00408 0.00000 -0.00773 -0.00760 1.69733 A19 2.03730 -0.00033 0.00000 0.01189 0.01146 2.04876 A20 2.03373 -0.00244 0.00000 0.01012 0.00986 2.04359 A21 1.98549 -0.00112 0.00000 0.00915 0.00877 1.99427 A22 2.10185 0.00463 0.00000 0.00600 0.00596 2.10781 A23 2.03551 -0.00138 0.00000 -0.00026 -0.00027 2.03524 A24 2.08848 -0.00274 0.00000 -0.00248 -0.00250 2.08598 A25 1.76807 -0.00492 0.00000 -0.01126 -0.01130 1.75677 A26 1.39973 0.00236 0.00000 0.01168 0.01171 1.41144 A27 1.80166 0.00154 0.00000 -0.01418 -0.01427 1.78739 A28 2.11769 -0.00250 0.00000 0.00158 0.00160 2.11929 A29 2.12485 0.00164 0.00000 -0.00178 -0.00200 2.12285 A30 1.99774 0.00120 0.00000 0.00537 0.00541 2.00314 D1 1.14254 -0.00440 0.00000 0.03467 0.03466 1.17721 D2 -1.52940 -0.00710 0.00000 0.01835 0.01835 -1.51105 D3 3.05779 -0.00405 0.00000 0.00488 0.00490 3.06269 D4 0.38585 -0.00676 0.00000 -0.01144 -0.01141 0.37443 D5 -0.39863 -0.00249 0.00000 0.02348 0.02349 -0.37514 D6 -3.07057 -0.00520 0.00000 0.00717 0.00717 -3.06340 D7 0.01816 -0.00087 0.00000 -0.00695 -0.00691 0.01125 D8 -2.08045 0.00096 0.00000 -0.01103 -0.01094 -2.09139 D9 2.23015 -0.00057 0.00000 -0.01993 -0.01976 2.21039 D10 -2.17604 -0.00030 0.00000 0.00553 0.00536 -2.17068 D11 2.00853 0.00153 0.00000 0.00145 0.00134 2.00987 D12 0.03595 0.00000 0.00000 -0.00746 -0.00748 0.02847 D13 2.12298 -0.00180 0.00000 -0.00252 -0.00258 2.12039 D14 0.02437 0.00003 0.00000 -0.00661 -0.00661 0.01776 D15 -1.94822 -0.00150 0.00000 -0.01551 -0.01543 -1.96365 D16 -1.22470 -0.00061 0.00000 -0.02398 -0.02396 -1.24865 D17 -3.06589 -0.00763 0.00000 -0.00550 -0.00536 -3.07125 D18 0.75366 -0.00071 0.00000 -0.05311 -0.05329 0.70037 D19 1.46897 0.00089 0.00000 -0.00903 -0.00899 1.45998 D20 -0.37223 -0.00613 0.00000 0.00945 0.00961 -0.36262 D21 -2.83586 0.00079 0.00000 -0.03816 -0.03832 -2.87418 D22 0.04998 0.00004 0.00000 -0.00979 -0.00981 0.04017 D23 2.19439 0.00027 0.00000 -0.01405 -0.01394 2.18046 D24 -2.06054 -0.00002 0.00000 -0.01204 -0.01200 -2.07254 D25 2.14372 0.00031 0.00000 -0.00908 -0.00913 2.13459 D26 -1.99505 0.00054 0.00000 -0.01333 -0.01325 -2.00830 D27 0.03320 0.00024 0.00000 -0.01133 -0.01131 0.02189 D28 -2.09847 -0.00028 0.00000 -0.00734 -0.00747 -2.10594 D29 0.04594 -0.00005 0.00000 -0.01159 -0.01159 0.03435 D30 2.07419 -0.00035 0.00000 -0.00958 -0.00965 2.06454 D31 1.11655 0.00152 0.00000 0.02975 0.02970 1.14625 D32 -1.66659 0.00063 0.00000 0.02054 0.02050 -1.64610 D33 -0.85152 0.00136 0.00000 0.06084 0.06101 -0.79051 D34 2.64853 0.00047 0.00000 0.05164 0.05180 2.70033 D35 3.00442 0.00704 0.00000 0.01528 0.01513 3.01955 D36 0.22128 0.00614 0.00000 0.00608 0.00592 0.22721 D37 -1.09933 0.00272 0.00000 -0.02315 -0.02314 -1.12247 D38 0.38982 0.00221 0.00000 -0.01583 -0.01583 0.37399 D39 -3.07953 0.00371 0.00000 0.00433 0.00433 -3.07520 D40 1.67302 0.00398 0.00000 -0.01315 -0.01315 1.65987 D41 -3.12101 0.00347 0.00000 -0.00582 -0.00584 -3.12685 D42 -0.30718 0.00497 0.00000 0.01433 0.01432 -0.29286 Item Value Threshold Converged? Maximum Force 0.026194 0.000450 NO RMS Force 0.005100 0.000300 NO Maximum Displacement 0.049349 0.001800 NO RMS Displacement 0.015459 0.001200 NO Predicted change in Energy= 4.438048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680530 -1.528259 2.026886 2 6 0 1.383997 -0.916997 1.065661 3 6 0 0.916735 0.293155 0.460383 4 6 0 -0.647658 -0.316349 -0.671581 5 6 0 -0.788155 -1.726155 -0.441634 6 6 0 -1.139968 -2.192064 0.763758 7 1 0 0.981113 -2.472181 2.440185 8 1 0 2.058352 -1.499884 0.446630 9 1 0 -0.288264 -2.387890 -1.147804 10 1 0 -1.644672 -1.572099 1.476606 11 1 0 -1.190670 -3.245009 0.967634 12 1 0 -0.045969 -0.996087 2.608362 13 1 0 1.497474 0.694199 -0.350259 14 1 0 0.458333 1.030905 1.095733 15 1 0 -1.420351 0.327325 -0.287820 16 1 0 -0.252303 -0.012643 -1.624229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338828 0.000000 3 C 2.413975 1.431490 0.000000 4 C 3.242612 2.739783 2.024886 0.000000 5 C 2.879200 2.764945 2.792472 1.435329 0.000000 6 C 2.313081 2.843826 3.240121 2.412649 1.339333 7 H 1.073384 2.114291 3.401594 4.121115 3.462910 8 H 2.096761 1.085224 2.125669 3.158108 2.990454 9 H 3.428729 3.139970 3.350566 2.155744 1.089247 10 H 2.389831 3.125839 3.327565 2.680607 2.106419 11 H 2.751478 3.472486 4.149345 3.399844 2.110681 12 H 1.071972 2.104991 2.683796 3.403249 3.222781 13 H 3.355225 2.147943 1.074818 2.392916 3.330250 14 H 2.732350 2.156868 1.076140 2.482279 3.393908 15 H 3.635211 3.353299 2.454170 1.076403 2.154092 16 H 4.061762 3.275796 2.409517 1.075212 2.149835 6 7 8 9 10 6 C 0.000000 7 H 2.718062 0.000000 8 H 3.287695 2.465779 0.000000 9 H 2.101860 3.806848 2.972774 0.000000 10 H 1.071090 2.938261 3.844275 3.064781 0.000000 11 H 1.073698 2.735381 3.724654 2.454398 1.806598 12 H 2.455557 1.806111 3.058606 4.013055 2.041693 13 H 4.065422 4.251960 2.400754 3.650234 4.283296 14 H 3.612797 3.788464 3.063705 4.156805 3.367985 15 H 2.744404 4.587622 3.997435 3.064895 2.602178 16 H 3.352657 4.908167 3.440853 2.422823 3.739756 11 12 13 14 15 11 H 0.000000 12 H 3.009979 0.000000 13 H 4.947759 3.740685 0.000000 14 H 4.584654 2.578966 1.812203 0.000000 15 H 3.793479 3.468172 2.941462 2.436944 0.000000 16 H 4.248114 4.350238 2.276915 2.998698 1.807182 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 -1.155447 1.209824 0.164432 2 6 0 -1.362823 0.036578 -0.446264 3 6 0 -1.038687 -1.201121 0.195763 4 6 0 0.986027 -1.224969 0.184459 5 6 0 1.401742 0.015746 -0.405436 6 6 0 1.157070 1.181505 0.206901 7 1 0 -1.326322 2.147331 -0.329569 8 1 0 -1.368864 -0.005729 -1.530647 9 1 0 1.603389 0.003720 -1.475787 10 1 0 0.968319 1.230298 1.260100 11 1 0 1.407748 2.120628 -0.249208 12 1 0 -1.072688 1.274641 1.231237 13 1 0 -1.168713 -2.101446 -0.376727 14 1 0 -1.257076 -1.297688 1.245076 15 1 0 1.178964 -1.363212 1.234368 16 1 0 1.107953 -2.113919 -0.407979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5184756 3.7199484 2.3721195 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 228.3569830969 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= 7.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000112 0.000503 0.003084 Ang= -0.36 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=4724492. 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) = -231.608478389 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0018 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 0.023891418 0.004333464 0.017810978 2 6 -0.003178245 -0.001749753 -0.006733155 3 6 -0.031568416 -0.014796156 -0.028439941 4 6 0.033906216 0.012915539 0.019618867 5 6 0.005161311 -0.000632308 -0.001958038 6 6 -0.023791758 -0.011716503 -0.014327424 7 1 -0.001445904 -0.002319928 -0.004056148 8 1 0.001766832 0.002731375 0.010868400 9 1 -0.007306309 0.003750441 0.006336908 10 1 -0.002892795 0.001032127 -0.003049559 11 1 0.004209517 -0.000166847 0.000645601 12 1 0.003322153 0.003074581 0.001256305 13 1 0.005630483 0.004519693 0.006370908 14 1 0.000001620 -0.000177609 -0.000638026 15 1 0.000671442 0.000098241 -0.000003717 16 1 -0.008377564 -0.000896357 -0.003701958 ------------------------------------------------------------------- Cartesian Forces: Max 0.033906216 RMS 0.011298924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026531603 RMS 0.004756810 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.04687 0.00385 0.01245 0.01512 0.02055 Eigenvalues --- 0.03633 0.03848 0.04982 0.05210 0.05622 Eigenvalues --- 0.05833 0.06011 0.06182 0.06489 0.06667 Eigenvalues --- 0.07692 0.07887 0.08182 0.08278 0.08686 Eigenvalues --- 0.09328 0.09743 0.14727 0.14987 0.16671 Eigenvalues --- 0.17560 0.19092 0.30895 0.34930 0.37043 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37237 0.37295 0.39138 Eigenvalues --- 0.45252 1.614111000.000001000.000001000.00000 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: R2 R7 R14 D17 D35 1 0.58831 -0.51462 -0.17666 -0.17606 0.16892 D4 D2 D36 D20 A10 1 -0.14554 -0.14493 0.13925 -0.13459 0.12567 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03023 -0.05436 0.04378 -1.04687 2 R2 -0.60775 0.58831 0.00359 0.00385 3 R3 0.00007 0.00075 -0.00279 0.01245 4 R4 0.00004 -0.00544 0.00427 0.01512 5 R5 -0.03133 0.09961 0.00196 0.02055 6 R6 0.00030 -0.11770 -0.00018 0.03633 7 R7 0.57220 -0.51462 0.00066 0.03848 8 R8 0.00009 -0.00018 -0.00151 0.04982 9 R9 0.00012 -0.00590 -0.00012 0.05210 10 R10 -0.03225 0.08557 0.00040 0.05622 11 R11 0.00012 -0.00581 0.00128 0.05833 12 R12 0.00010 0.00003 -0.00249 0.06011 13 R13 0.03084 -0.05533 0.00025 0.06182 14 R14 0.00037 -0.17666 0.00125 0.06489 15 R15 0.00002 -0.00549 -0.00167 0.06667 16 R16 0.00007 0.00071 -0.00048 0.07692 17 A1 0.12708 -0.11203 0.00028 0.07887 18 A2 -0.02500 -0.00400 -0.00005 0.08182 19 A3 0.02564 -0.02051 0.00007 0.08278 20 A4 0.00912 0.06497 0.00054 0.08686 21 A5 -0.05396 0.02351 -0.00062 0.09328 22 A6 -0.02602 0.03371 0.00065 0.09743 23 A7 0.00193 0.04851 -0.00107 0.14727 24 A8 0.00361 -0.06550 -0.00017 0.14987 25 A9 -0.00690 0.04107 -0.00071 0.16671 26 A10 -0.11801 0.12567 -0.00188 0.17560 27 A11 0.02610 -0.05302 -0.00005 0.19092 28 A12 0.00403 -0.01575 -0.00107 0.30895 29 A13 -0.01842 0.07771 0.00020 0.34930 30 A14 0.04331 -0.07189 0.00086 0.37043 31 A15 0.02921 -0.01250 0.00014 0.37228 32 A16 -0.09813 0.05441 0.00007 0.37230 33 A17 0.04220 -0.03170 0.00000 0.37230 34 A18 -0.02971 0.08184 0.00000 0.37230 35 A19 -0.00256 -0.00681 -0.00001 0.37230 36 A20 0.03264 -0.04668 0.00004 0.37230 37 A21 0.02817 -0.01405 0.00012 0.37232 38 A22 0.00463 0.08335 -0.00048 0.37237 39 A23 -0.00755 -0.01658 0.00019 0.37295 40 A24 0.00215 -0.05347 0.00220 0.39138 41 A25 0.10849 -0.11451 -0.00035 0.45252 42 A26 -0.05449 0.05734 0.00160 1.61411 43 A27 0.02337 0.02785 0.000001000.00000 44 A28 0.03203 -0.05052 0.000001000.00000 45 A29 -0.03367 0.03205 0.000001000.00000 46 A30 -0.02258 0.02820 0.000001000.00000 47 D1 0.05160 -0.07409 0.000001000.00000 48 D2 0.05678 -0.14493 0.000001000.00000 49 D3 0.14380 -0.07471 0.000001000.00000 50 D4 0.14898 -0.14554 0.000001000.00000 51 D5 0.03473 -0.03117 0.000001000.00000 52 D6 0.03991 -0.10201 0.000001000.00000 53 D7 0.00486 -0.02983 0.000001000.00000 54 D8 -0.01286 0.00594 0.000001000.00000 55 D9 0.02145 -0.03056 0.000001000.00000 56 D10 -0.01326 -0.00917 0.000001000.00000 57 D11 -0.03099 0.02661 0.000001000.00000 58 D12 0.00333 -0.00989 0.000001000.00000 59 D13 0.02181 -0.04561 0.000001000.00000 60 D14 0.00408 -0.00983 0.000001000.00000 61 D15 0.03839 -0.04633 0.000001000.00000 62 D16 0.07429 -0.02934 0.000001000.00000 63 D17 0.15631 -0.17606 0.000001000.00000 64 D18 0.05057 -0.04105 0.000001000.00000 65 D19 0.07178 0.01213 0.000001000.00000 66 D20 0.15379 -0.13459 0.000001000.00000 67 D21 0.04805 0.00042 0.000001000.00000 68 D22 0.00297 -0.00766 0.000001000.00000 69 D23 -0.01956 -0.00820 0.000001000.00000 70 D24 0.01171 -0.00871 0.000001000.00000 71 D25 -0.00681 -0.00423 0.000001000.00000 72 D26 -0.02934 -0.00477 0.000001000.00000 73 D27 0.00193 -0.00528 0.000001000.00000 74 D28 0.02836 -0.01108 0.000001000.00000 75 D29 0.00583 -0.01162 0.000001000.00000 76 D30 0.03711 -0.01213 0.000001000.00000 77 D31 -0.06856 0.05703 0.000001000.00000 78 D32 -0.06650 0.02736 0.000001000.00000 79 D33 -0.05399 0.06344 0.000001000.00000 80 D34 -0.05193 0.03378 0.000001000.00000 81 D35 -0.15103 0.16892 0.000001000.00000 82 D36 -0.14897 0.13925 0.000001000.00000 83 D37 -0.04279 0.04547 0.000001000.00000 84 D38 -0.03759 0.03737 0.000001000.00000 85 D39 -0.13724 0.08067 0.000001000.00000 86 D40 -0.04680 0.08431 0.000001000.00000 87 D41 -0.04159 0.07622 0.000001000.00000 88 D42 -0.14124 0.11951 0.000001000.00000 RFO step: Lambda0=1.827887087D-03 Lambda=-3.64334410D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05858325 RMS(Int)= 0.00250967 Iteration 2 RMS(Cart)= 0.00254724 RMS(Int)= 0.00077983 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00077981 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53002 -0.00172 0.00000 -0.00804 -0.00797 2.52205 R2 4.37109 0.02204 0.00000 -0.12035 -0.11997 4.25112 R3 2.02840 0.00007 0.00000 0.00097 0.00097 2.02937 R4 2.02573 -0.00004 0.00000 -0.00207 -0.00207 2.02366 R5 2.70512 0.00418 0.00000 0.02392 0.02390 2.72903 R6 2.05078 -0.00657 0.00000 0.00524 0.00524 2.05601 R7 3.82648 -0.02653 0.00000 -0.16729 -0.16767 3.65881 R8 2.03111 -0.00008 0.00000 0.00284 0.00284 2.03395 R9 2.03361 -0.00050 0.00000 0.00276 0.00276 2.03637 R10 2.71238 0.00334 0.00000 0.02617 0.02597 2.73835 R11 2.03411 -0.00042 0.00000 0.00296 0.00296 2.03707 R12 2.03186 -0.00005 0.00000 0.00300 0.00300 2.03486 R13 2.53097 -0.00132 0.00000 -0.01444 -0.01435 2.51662 R14 2.05838 -0.00974 0.00000 0.00690 0.00690 2.06528 R15 2.02407 -0.00007 0.00000 -0.00244 -0.00244 2.02163 R16 2.02900 0.00009 0.00000 0.00110 0.00110 2.03010 A1 1.72390 -0.00453 0.00000 0.04052 0.03981 1.76370 A2 2.13035 0.00012 0.00000 0.00435 0.00270 2.13305 A3 2.11635 -0.00103 0.00000 -0.00423 -0.00409 2.11225 A4 1.75005 0.00334 0.00000 0.03417 0.03360 1.78365 A5 1.47594 0.00028 0.00000 -0.02996 -0.02945 1.44648 A6 2.00148 0.00124 0.00000 -0.01433 -0.01420 1.98727 A7 2.11535 0.00300 0.00000 -0.01927 -0.01979 2.09556 A8 2.08382 -0.00313 0.00000 0.00827 0.00758 2.09140 A9 1.99952 0.00100 0.00000 -0.00936 -0.00957 1.98994 A10 1.80708 0.00618 0.00000 0.03526 0.03428 1.84136 A11 2.04651 -0.00221 0.00000 -0.02113 -0.02216 2.02435 A12 2.05891 -0.00128 0.00000 -0.02084 -0.02338 2.03553 A13 1.67913 0.00371 0.00000 0.00625 0.00731 1.68644 A14 1.77962 -0.00275 0.00000 0.06087 0.06100 1.84061 A15 2.00385 -0.00091 0.00000 -0.02104 -0.02290 1.98095 A16 1.85638 0.00278 0.00000 0.04309 0.04171 1.89810 A17 1.74700 -0.00093 0.00000 0.05511 0.05521 1.80221 A18 1.69733 0.00401 0.00000 0.00892 0.01022 1.70756 A19 2.04876 -0.00065 0.00000 -0.01589 -0.01880 2.02995 A20 2.04359 -0.00211 0.00000 -0.03136 -0.03230 2.01129 A21 1.99427 -0.00102 0.00000 -0.02257 -0.02455 1.96972 A22 2.10781 0.00431 0.00000 -0.02048 -0.02140 2.08641 A23 2.03524 -0.00133 0.00000 0.00113 0.00123 2.03648 A24 2.08598 -0.00256 0.00000 0.00698 0.00693 2.09291 A25 1.75677 -0.00456 0.00000 0.03092 0.03027 1.78703 A26 1.41144 0.00167 0.00000 -0.01808 -0.01768 1.39375 A27 1.78739 0.00171 0.00000 0.03279 0.03236 1.81975 A28 2.11929 -0.00228 0.00000 -0.00808 -0.00819 2.11110 A29 2.12285 0.00165 0.00000 0.00597 0.00465 2.12750 A30 2.00314 0.00097 0.00000 -0.01319 -0.01324 1.98990 D1 1.17721 -0.00491 0.00000 -0.10318 -0.10321 1.07399 D2 -1.51105 -0.00735 0.00000 -0.04937 -0.04910 -1.56015 D3 3.06269 -0.00395 0.00000 -0.03065 -0.03082 3.03187 D4 0.37443 -0.00639 0.00000 0.02316 0.02329 0.39772 D5 -0.37514 -0.00235 0.00000 -0.09176 -0.09171 -0.46685 D6 -3.06340 -0.00479 0.00000 -0.03795 -0.03760 -3.10100 D7 0.01125 -0.00088 0.00000 0.06993 0.07004 0.08129 D8 -2.09139 0.00089 0.00000 0.08275 0.08322 -2.00817 D9 2.21039 -0.00026 0.00000 0.10198 0.10287 2.31326 D10 -2.17068 -0.00057 0.00000 0.04118 0.04026 -2.13041 D11 2.00987 0.00120 0.00000 0.05401 0.05343 2.06331 D12 0.02847 0.00005 0.00000 0.07323 0.07309 0.10155 D13 2.12039 -0.00180 0.00000 0.06120 0.06085 2.18124 D14 0.01776 -0.00003 0.00000 0.07403 0.07402 0.09178 D15 -1.96365 -0.00118 0.00000 0.09326 0.09367 -1.86997 D16 -1.24865 -0.00011 0.00000 0.02946 0.03000 -1.21865 D17 -3.07125 -0.00735 0.00000 0.00915 0.01006 -3.06120 D18 0.70037 0.00004 0.00000 0.11781 0.11686 0.81722 D19 1.45998 0.00118 0.00000 -0.01746 -0.01675 1.44323 D20 -0.36262 -0.00606 0.00000 -0.03777 -0.03669 -0.39931 D21 -2.87418 0.00132 0.00000 0.07089 0.07010 -2.80408 D22 0.04017 -0.00006 0.00000 0.08240 0.08253 0.12270 D23 2.18046 -0.00011 0.00000 0.10737 0.10846 2.28892 D24 -2.07254 -0.00034 0.00000 0.09887 0.09939 -1.97315 D25 2.13459 0.00050 0.00000 0.07142 0.07097 2.20556 D26 -2.00830 0.00045 0.00000 0.09639 0.09690 -1.91140 D27 0.02189 0.00022 0.00000 0.08789 0.08783 0.10971 D28 -2.10594 0.00000 0.00000 0.06521 0.06434 -2.04160 D29 0.03435 -0.00005 0.00000 0.09018 0.09027 0.12462 D30 2.06454 -0.00027 0.00000 0.08169 0.08119 2.14573 D31 1.14625 0.00100 0.00000 -0.10385 -0.10419 1.04206 D32 -1.64610 0.00026 0.00000 -0.06702 -0.06730 -1.71339 D33 -0.79051 0.00063 0.00000 -0.19265 -0.19165 -0.98216 D34 2.70033 -0.00010 0.00000 -0.15582 -0.15477 2.54556 D35 3.01955 0.00663 0.00000 -0.08061 -0.08179 2.93776 D36 0.22721 0.00589 0.00000 -0.04378 -0.04490 0.18230 D37 -1.12247 0.00298 0.00000 0.03296 0.03315 -1.08932 D38 0.37399 0.00191 0.00000 0.02897 0.02890 0.40289 D39 -3.07520 0.00346 0.00000 -0.03383 -0.03368 -3.10887 D40 1.65987 0.00404 0.00000 -0.00630 -0.00631 1.65356 D41 -3.12685 0.00296 0.00000 -0.01028 -0.01056 -3.13742 D42 -0.29286 0.00451 0.00000 -0.07309 -0.07314 -0.36599 Item Value Threshold Converged? Maximum Force 0.026532 0.000450 NO RMS Force 0.004757 0.000300 NO Maximum Displacement 0.197219 0.001800 NO RMS Displacement 0.058099 0.001200 NO Predicted change in Energy=-1.513124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685988 -1.567091 1.989285 2 6 0 1.392876 -0.901732 1.073427 3 6 0 0.849629 0.290474 0.465923 4 6 0 -0.600986 -0.318685 -0.662508 5 6 0 -0.808314 -1.734077 -0.431236 6 6 0 -1.122698 -2.160655 0.790532 7 1 0 1.011207 -2.508629 2.390525 8 1 0 2.101910 -1.435649 0.444193 9 1 0 -0.349218 -2.420691 -1.146932 10 1 0 -1.576085 -1.503921 1.502998 11 1 0 -1.255675 -3.203652 1.010886 12 1 0 -0.043526 -1.067503 2.593432 13 1 0 1.440405 0.731273 -0.318392 14 1 0 0.410629 1.014889 1.132051 15 1 0 -1.415296 0.333883 -0.392184 16 1 0 -0.162321 -0.068268 -1.613490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334612 0.000000 3 C 2.407896 1.444138 0.000000 4 C 3.201067 2.707195 1.936160 0.000000 5 C 2.849517 2.793214 2.766311 1.449071 0.000000 6 C 2.249594 2.827195 3.162828 2.403407 1.331737 7 H 1.073896 2.112471 3.400761 4.088524 3.445710 8 H 2.099863 1.087995 2.132647 3.126987 3.053660 9 H 3.411179 3.205015 3.374752 2.171747 1.092899 10 H 2.314614 3.059721 3.190527 2.654245 2.093731 11 H 2.721333 3.509640 4.115606 3.398809 2.107012 12 H 1.070875 2.097891 2.677335 3.387128 3.190272 13 H 3.343201 2.146188 1.076322 2.321229 3.338775 14 H 2.734464 2.154457 1.077601 2.454022 3.389174 15 H 3.701418 3.400087 2.422419 1.077971 2.155554 16 H 3.993256 3.214472 2.340234 1.076802 2.142417 6 7 8 9 10 6 C 0.000000 7 H 2.689723 0.000000 8 H 3.323204 2.475708 0.000000 9 H 2.102298 3.791054 3.083831 0.000000 10 H 1.069798 2.913970 3.827973 3.060686 0.000000 11 H 1.074282 2.743212 3.836711 2.467969 1.798312 12 H 2.368552 1.797353 3.059029 3.989347 1.930865 13 H 4.020256 4.244927 2.390539 3.718078 4.172860 14 H 3.542853 3.789410 3.055932 4.192176 3.229402 15 H 2.776176 4.659534 4.025110 3.048581 2.644823 16 H 3.328623 4.833701 3.351199 2.405515 3.711109 11 12 13 14 15 11 H 0.000000 12 H 2.921796 0.000000 13 H 4.951713 3.730464 0.000000 14 H 4.537327 2.584230 1.801294 0.000000 15 H 3.808969 3.572049 2.884162 2.474078 0.000000 16 H 4.232424 4.325595 2.210266 3.006576 1.795344 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 -1.156870 1.183112 0.127543 2 6 0 -1.379847 -0.005857 -0.436214 3 6 0 -0.957104 -1.214200 0.232165 4 6 0 0.977174 -1.202739 0.147595 5 6 0 1.412132 0.067558 -0.397350 6 6 0 1.090285 1.196542 0.231407 7 1 0 -1.366009 2.105834 -0.380492 8 1 0 -1.423234 -0.091305 -1.519980 9 1 0 1.654895 0.087192 -1.462765 10 1 0 0.853446 1.197144 1.274659 11 1 0 1.367345 2.160055 -0.154549 12 1 0 -1.073672 1.283025 1.190496 13 1 0 -1.099898 -2.130231 -0.314613 14 1 0 -1.198358 -1.296672 1.279170 15 1 0 1.270313 -1.412257 1.163563 16 1 0 1.100547 -2.049275 -0.506361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5573116 3.8130047 2.4132773 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 229.6769960395 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= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.001431 -0.000906 -0.013148 Ang= -1.52 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=4724507. 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) = -231.608544485 A.U. after 13 cycles NFock= 13 Conv=0.80D-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 0.032283653 0.005794151 0.029247233 2 6 -0.004387393 -0.004110725 -0.014834585 3 6 -0.027125567 -0.012064766 -0.028455691 4 6 0.032433766 0.013923825 0.016822994 5 6 0.013131661 0.000077441 -0.005402519 6 6 -0.038669338 -0.016715132 -0.013874031 7 1 -0.001131394 -0.002822302 -0.005056399 8 1 0.000087214 0.002430832 0.012313831 9 1 -0.008968292 0.005340777 0.007860397 10 1 -0.004326057 0.001258276 -0.003815077 11 1 0.006973430 -0.000973376 0.000949109 12 1 0.003456081 0.003403138 0.001194000 13 1 0.005907351 0.005082254 0.007295097 14 1 -0.002502918 -0.000707196 -0.001648027 15 1 0.001997917 0.000743667 0.002024654 16 1 -0.009160114 -0.000660862 -0.004620987 ------------------------------------------------------------------- Cartesian Forces: Max 0.038669338 RMS 0.013139730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030537098 RMS 0.005707205 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.01462 0.00158 0.01210 0.01674 0.02187 Eigenvalues --- 0.03664 0.03856 0.04845 0.05300 0.05480 Eigenvalues --- 0.05808 0.05953 0.06303 0.06578 0.06717 Eigenvalues --- 0.07574 0.07834 0.08292 0.08407 0.08911 Eigenvalues --- 0.09586 0.10142 0.14579 0.15317 0.16421 Eigenvalues --- 0.17742 0.19381 0.30625 0.34877 0.37044 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37237 0.37294 0.39315 Eigenvalues --- 0.45138 1.581691000.000001000.000001000.00000 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: R2 R7 R14 D17 D2 1 0.58148 -0.53357 -0.17691 -0.17157 -0.15278 D35 D4 D20 A10 D36 1 0.15090 -0.14574 -0.13935 0.12921 0.12868 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03106 -0.05787 0.05203 -1.01462 2 R2 -0.60662 0.58148 -0.00151 0.00158 3 R3 0.00006 0.00083 0.00047 0.01210 4 R4 0.00001 -0.00569 0.00190 0.01674 5 R5 -0.02968 0.10199 -0.00234 0.02187 6 R6 0.00030 -0.11777 0.00025 0.03664 7 R7 0.57374 -0.53357 0.00108 0.03856 8 R8 0.00010 0.00027 0.00002 0.04845 9 R9 0.00013 -0.00541 0.00112 0.05300 10 R10 -0.03250 0.08889 0.00070 0.05480 11 R11 0.00013 -0.00528 0.00033 0.05808 12 R12 0.00011 0.00047 0.00034 0.05953 13 R13 0.02976 -0.06236 0.00027 0.06303 14 R14 0.00038 -0.17691 0.00002 0.06578 15 R15 0.00000 -0.00583 -0.00015 0.06717 16 R16 0.00007 0.00079 0.00003 0.07574 17 A1 0.12689 -0.10808 0.00004 0.07834 18 A2 -0.02900 -0.00323 0.00001 0.08292 19 A3 0.02407 -0.02032 -0.00011 0.08407 20 A4 0.00762 0.07135 0.00063 0.08911 21 A5 -0.05275 0.02136 -0.00016 0.09586 22 A6 -0.02591 0.03219 0.00100 0.10142 23 A7 -0.00246 0.04606 -0.00120 0.14579 24 A8 0.00668 -0.06226 0.00156 0.15317 25 A9 -0.00566 0.04006 -0.00132 0.16421 26 A10 -0.11989 0.12921 0.00419 0.17742 27 A11 0.03038 -0.06052 -0.00155 0.19381 28 A12 0.00877 -0.02300 0.00284 0.30625 29 A13 -0.01956 0.07911 0.00091 0.34877 30 A14 0.04539 -0.06332 0.00355 0.37044 31 A15 0.03082 -0.02067 0.00046 0.37228 32 A16 -0.09909 0.05845 -0.00032 0.37230 33 A17 0.04294 -0.02371 -0.00001 0.37230 34 A18 -0.02990 0.08320 0.00004 0.37230 35 A19 0.00386 -0.01060 0.00014 0.37230 36 A20 0.03382 -0.05491 0.00036 0.37230 37 A21 0.03017 -0.02260 0.00023 0.37232 38 A22 0.00960 0.07230 -0.00022 0.37237 39 A23 -0.01082 -0.01152 0.00048 0.37294 40 A24 0.00041 -0.04846 0.00923 0.39315 41 A25 0.10705 -0.11098 0.00187 0.45138 42 A26 -0.05305 0.05616 0.00258 1.58169 43 A27 0.02304 0.03280 0.000001000.00000 44 A28 0.03295 -0.05479 0.000001000.00000 45 A29 -0.03961 0.03743 0.000001000.00000 46 A30 -0.02242 0.02609 0.000001000.00000 47 D1 0.05240 -0.08857 0.000001000.00000 48 D2 0.05721 -0.15278 0.000001000.00000 49 D3 0.14496 -0.08152 0.000001000.00000 50 D4 0.14977 -0.14574 0.000001000.00000 51 D5 0.03479 -0.04577 0.000001000.00000 52 D6 0.03960 -0.10999 0.000001000.00000 53 D7 0.00903 -0.01908 0.000001000.00000 54 D8 -0.00818 0.01977 0.000001000.00000 55 D9 0.02776 -0.01564 0.000001000.00000 56 D10 -0.01485 0.00047 0.000001000.00000 57 D11 -0.03206 0.03932 0.000001000.00000 58 D12 0.00388 0.00391 0.000001000.00000 59 D13 0.02161 -0.03323 0.000001000.00000 60 D14 0.00440 0.00562 0.000001000.00000 61 D15 0.04034 -0.02979 0.000001000.00000 62 D16 0.07179 -0.02768 0.000001000.00000 63 D17 0.15214 -0.17157 0.000001000.00000 64 D18 0.04960 -0.02941 0.000001000.00000 65 D19 0.07060 0.00454 0.000001000.00000 66 D20 0.15095 -0.13935 0.000001000.00000 67 D21 0.04840 0.00282 0.000001000.00000 68 D22 0.00035 0.00857 0.000001000.00000 69 D23 -0.02164 0.01269 0.000001000.00000 70 D24 0.01202 0.00969 0.000001000.00000 71 D25 -0.00910 0.01106 0.000001000.00000 72 D26 -0.03109 0.01519 0.000001000.00000 73 D27 0.00257 0.01218 0.000001000.00000 74 D28 0.02894 0.00098 0.000001000.00000 75 D29 0.00695 0.00511 0.000001000.00000 76 D30 0.04061 0.00210 0.000001000.00000 77 D31 -0.06903 0.04198 0.000001000.00000 78 D32 -0.06679 0.01977 0.000001000.00000 79 D33 -0.05530 0.03696 0.000001000.00000 80 D34 -0.05306 0.01475 0.000001000.00000 81 D35 -0.14865 0.15090 0.000001000.00000 82 D36 -0.14641 0.12868 0.000001000.00000 83 D37 -0.04321 0.04818 0.000001000.00000 84 D38 -0.03749 0.04005 0.000001000.00000 85 D39 -0.13684 0.07369 0.000001000.00000 86 D40 -0.04792 0.08051 0.000001000.00000 87 D41 -0.04220 0.07237 0.000001000.00000 88 D42 -0.14155 0.10602 0.000001000.00000 RFO step: Lambda0=2.660779568D-03 Lambda=-1.67089665D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05921280 RMS(Int)= 0.00173869 Iteration 2 RMS(Cart)= 0.00202450 RMS(Int)= 0.00042233 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00042233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52205 0.00207 0.00000 0.00842 0.00834 2.53039 R2 4.25112 0.03054 0.00000 0.00006 0.00020 4.25132 R3 2.02937 0.00024 0.00000 -0.00032 -0.00032 2.02905 R4 2.02366 -0.00009 0.00000 0.00155 0.00155 2.02521 R5 2.72903 0.00633 0.00000 -0.01436 -0.01424 2.71479 R6 2.05601 -0.00826 0.00000 -0.00113 -0.00113 2.05489 R7 3.65881 -0.02621 0.00000 0.07490 0.07475 3.73356 R8 2.03395 0.00001 0.00000 -0.00141 -0.00141 2.03254 R9 2.03637 -0.00047 0.00000 -0.00148 -0.00148 2.03489 R10 2.73835 0.00554 0.00000 -0.01607 -0.01627 2.72208 R11 2.03707 -0.00055 0.00000 -0.00148 -0.00148 2.03559 R12 2.03486 0.00020 0.00000 -0.00140 -0.00140 2.03346 R13 2.51662 0.00450 0.00000 0.01550 0.01562 2.53224 R14 2.06528 -0.01227 0.00000 -0.00040 -0.00040 2.06488 R15 2.02163 0.00007 0.00000 0.00176 0.00176 2.02338 R16 2.03010 0.00028 0.00000 -0.00034 -0.00034 2.02976 A1 1.76370 -0.00647 0.00000 -0.01426 -0.01542 1.74828 A2 2.13305 0.00018 0.00000 0.00318 0.00294 2.13599 A3 2.11225 -0.00104 0.00000 0.00091 0.00084 2.11309 A4 1.78365 0.00382 0.00000 -0.02283 -0.02239 1.76126 A5 1.44648 0.00123 0.00000 0.01144 0.01186 1.45835 A6 1.98727 0.00152 0.00000 0.00534 0.00531 1.99258 A7 2.09556 0.00593 0.00000 0.01546 0.01512 2.11067 A8 2.09140 -0.00416 0.00000 -0.00282 -0.00299 2.08841 A9 1.98994 -0.00002 0.00000 -0.00154 -0.00151 1.98844 A10 1.84136 0.00559 0.00000 -0.01761 -0.01879 1.82257 A11 2.02435 -0.00262 0.00000 0.01209 0.01177 2.03612 A12 2.03553 -0.00062 0.00000 0.01398 0.01371 2.04923 A13 1.68644 0.00398 0.00000 -0.00330 -0.00246 1.68398 A14 1.84061 -0.00357 0.00000 -0.03066 -0.03049 1.81013 A15 1.98095 -0.00108 0.00000 0.01092 0.01034 1.99128 A16 1.89810 0.00230 0.00000 -0.02167 -0.02339 1.87471 A17 1.80221 -0.00196 0.00000 -0.02515 -0.02472 1.77749 A18 1.70756 0.00457 0.00000 -0.00621 -0.00538 1.70218 A19 2.02995 0.00005 0.00000 0.00454 0.00387 2.03382 A20 2.01129 -0.00250 0.00000 0.02465 0.02482 2.03611 A21 1.96972 -0.00122 0.00000 0.01137 0.01074 1.98046 A22 2.08641 0.00692 0.00000 0.01359 0.01243 2.09884 A23 2.03648 -0.00297 0.00000 -0.00362 -0.00335 2.03313 A24 2.09291 -0.00303 0.00000 -0.00071 -0.00030 2.09260 A25 1.78703 -0.00726 0.00000 -0.00578 -0.00664 1.78040 A26 1.39375 0.00356 0.00000 -0.00242 -0.00235 1.39141 A27 1.81975 0.00143 0.00000 -0.01707 -0.01655 1.80320 A28 2.11110 -0.00300 0.00000 0.00939 0.00926 2.12037 A29 2.12750 0.00278 0.00000 -0.00382 -0.00394 2.12356 A30 1.98990 0.00108 0.00000 0.00439 0.00426 1.99416 D1 1.07399 -0.00398 0.00000 0.07330 0.07311 1.14710 D2 -1.56015 -0.00785 0.00000 0.04909 0.04920 -1.51095 D3 3.03187 -0.00396 0.00000 0.03493 0.03455 3.06642 D4 0.39772 -0.00783 0.00000 0.01072 0.01064 0.40836 D5 -0.46685 -0.00139 0.00000 0.06814 0.06818 -0.39867 D6 -3.10100 -0.00525 0.00000 0.04393 0.04427 -3.05673 D7 0.08129 -0.00128 0.00000 -0.08215 -0.08207 -0.00078 D8 -2.00817 0.00068 0.00000 -0.09190 -0.09179 -2.09996 D9 2.31326 -0.00102 0.00000 -0.09747 -0.09729 2.21597 D10 -2.13041 -0.00034 0.00000 -0.07048 -0.07064 -2.20106 D11 2.06331 0.00163 0.00000 -0.08022 -0.08036 1.98294 D12 0.10155 -0.00008 0.00000 -0.08580 -0.08586 0.01569 D13 2.18124 -0.00195 0.00000 -0.07903 -0.07904 2.10220 D14 0.09178 0.00001 0.00000 -0.08878 -0.08876 0.00302 D15 -1.86997 -0.00169 0.00000 -0.09435 -0.09425 -1.96423 D16 -1.21865 -0.00188 0.00000 0.01804 0.01870 -1.19996 D17 -3.06120 -0.00877 0.00000 0.02711 0.02779 -3.03341 D18 0.81722 -0.00278 0.00000 -0.02481 -0.02488 0.79234 D19 1.44323 0.00050 0.00000 0.04021 0.04058 1.48381 D20 -0.39931 -0.00639 0.00000 0.04928 0.04967 -0.34965 D21 -2.80408 -0.00040 0.00000 -0.00265 -0.00300 -2.80708 D22 0.12270 -0.00003 0.00000 -0.09846 -0.09812 0.02458 D23 2.28892 0.00009 0.00000 -0.11860 -0.11828 2.17064 D24 -1.97315 -0.00022 0.00000 -0.11529 -0.11499 -2.08814 D25 2.20556 0.00028 0.00000 -0.09179 -0.09173 2.11384 D26 -1.91140 0.00041 0.00000 -0.11194 -0.11189 -2.02329 D27 0.10971 0.00010 0.00000 -0.10862 -0.10860 0.00111 D28 -2.04160 -0.00037 0.00000 -0.08954 -0.08949 -2.13109 D29 0.12462 -0.00024 0.00000 -0.10969 -0.10965 0.01497 D30 2.14573 -0.00056 0.00000 -0.10637 -0.10636 2.03937 D31 1.04206 0.00218 0.00000 0.07370 0.07356 1.11562 D32 -1.71339 0.00043 0.00000 0.04864 0.04876 -1.66463 D33 -0.98216 0.00300 0.00000 0.11847 0.11878 -0.86339 D34 2.54556 0.00125 0.00000 0.09341 0.09399 2.63955 D35 2.93776 0.00787 0.00000 0.06560 0.06501 3.00277 D36 0.18230 0.00611 0.00000 0.04054 0.04022 0.22252 D37 -1.08932 0.00259 0.00000 0.00726 0.00788 -1.08144 D38 0.40289 0.00202 0.00000 0.00265 0.00274 0.40563 D39 -3.10887 0.00501 0.00000 0.03609 0.03648 -3.07239 D40 1.65356 0.00451 0.00000 0.03264 0.03297 1.68653 D41 -3.13742 0.00394 0.00000 0.02803 0.02784 -3.10958 D42 -0.36599 0.00693 0.00000 0.06146 0.06158 -0.30442 Item Value Threshold Converged? Maximum Force 0.030537 0.000450 NO RMS Force 0.005707 0.000300 NO Maximum Displacement 0.205817 0.001800 NO RMS Displacement 0.059510 0.001200 NO Predicted change in Energy= 2.707598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653541 -1.536136 2.010435 2 6 0 1.379750 -0.913621 1.073373 3 6 0 0.901882 0.286772 0.445258 4 6 0 -0.631608 -0.307538 -0.649575 5 6 0 -0.789325 -1.723605 -0.437880 6 6 0 -1.108514 -2.193403 0.775801 7 1 0 0.955876 -2.469677 2.446308 8 1 0 2.072518 -1.486040 0.461126 9 1 0 -0.313079 -2.381679 -1.168699 10 1 0 -1.601851 -1.579470 1.501174 11 1 0 -1.170347 -3.247197 0.974275 12 1 0 -0.090946 -1.009689 2.573571 13 1 0 1.489863 0.672614 -0.368539 14 1 0 0.481475 1.046176 1.082519 15 1 0 -1.423009 0.324790 -0.283270 16 1 0 -0.247701 -0.002330 -1.607368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339026 0.000000 3 C 2.415460 1.436604 0.000000 4 C 3.199487 2.716882 1.975717 0.000000 5 C 2.848027 2.764932 2.771594 1.440464 0.000000 6 C 2.249702 2.813867 3.209707 2.411560 1.340005 7 H 1.073728 2.118002 3.406631 4.096273 3.452665 8 H 2.101515 1.087399 2.124501 3.151955 3.009119 9 H 3.428730 3.169818 3.346882 2.161715 1.092688 10 H 2.312578 3.084852 3.296438 2.680467 2.107345 11 H 2.707014 3.458091 4.130731 3.401283 2.112035 12 H 1.071695 2.103039 2.682580 3.342754 3.172736 13 H 3.352243 2.146480 1.075575 2.353788 3.307775 14 H 2.749359 2.155873 1.076818 2.464070 3.405618 15 H 3.610566 3.351059 2.436661 1.077187 2.149740 16 H 4.031538 3.265796 2.370316 1.076060 2.150313 6 7 8 9 10 6 C 0.000000 7 H 2.669949 0.000000 8 H 3.273888 2.481004 0.000000 9 H 2.109323 3.832267 3.024825 0.000000 10 H 1.070729 2.868399 3.819871 3.071269 0.000000 11 H 1.074103 2.700416 3.725744 2.465029 1.801424 12 H 2.380882 1.800999 3.061031 3.992028 1.938432 13 H 4.034245 4.252353 2.384873 3.635871 4.257512 14 H 3.621742 3.800817 3.054450 4.177258 3.377801 15 H 2.749878 4.573701 4.006486 3.056289 2.615804 16 H 3.349820 4.895784 3.444340 2.420332 3.739536 11 12 13 14 15 11 H 0.000000 12 H 2.954539 0.000000 13 H 4.923900 3.739668 0.000000 14 H 4.601444 2.603361 1.806091 0.000000 15 H 3.795306 3.422976 2.934804 2.452108 0.000000 16 H 4.247978 4.303441 2.238164 2.977676 1.800442 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 -1.088544 1.238772 0.166255 2 6 0 -1.361476 0.076951 -0.440928 3 6 0 -1.049504 -1.176272 0.188305 4 6 0 0.924923 -1.247602 0.191044 5 6 0 1.401333 -0.023006 -0.399155 6 6 0 1.159297 1.152536 0.196778 7 1 0 -1.249108 2.187880 -0.309459 8 1 0 -1.387903 0.030645 -1.527019 9 1 0 1.635099 -0.054857 -1.466069 10 1 0 0.956288 1.216271 1.246151 11 1 0 1.448721 2.083505 -0.254031 12 1 0 -0.980511 1.294392 1.231039 13 1 0 -1.202284 -2.063238 -0.400601 14 1 0 -1.310408 -1.287978 1.227049 15 1 0 1.139427 -1.393097 1.236582 16 1 0 1.034498 -2.141797 -0.397440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5253298 3.8146480 2.4058006 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 229.3639207859 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= 7.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999632 0.001259 0.001430 0.027070 Ang= 3.11 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=4724551. 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) = -231.607038569 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 0.028350247 0.007089160 0.022621504 2 6 -0.001534445 -0.002867185 -0.009539939 3 6 -0.029952701 -0.013819343 -0.026068017 4 6 0.030751693 0.012719037 0.017306938 5 6 0.006770600 -0.001564088 -0.003578340 6 6 -0.029444128 -0.013764712 -0.017551861 7 1 -0.000979933 -0.002684102 -0.005077128 8 1 0.000598372 0.002313208 0.012501010 9 1 -0.007695901 0.004622358 0.008924535 10 1 -0.004484914 0.000814985 -0.004941541 11 1 0.004723757 -0.000334449 0.000157403 12 1 0.005427623 0.004124093 0.002287076 13 1 0.006349290 0.004549857 0.006925333 14 1 -0.001768719 -0.000568645 -0.001268207 15 1 0.001641949 0.000858982 0.001132958 16 1 -0.008752792 -0.001489156 -0.003831724 ------------------------------------------------------------------- Cartesian Forces: Max 0.030751693 RMS 0.011863215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029830597 RMS 0.005345846 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 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.72850 -0.00081 0.01301 0.01804 0.02148 Eigenvalues --- 0.03644 0.03897 0.04901 0.05334 0.05520 Eigenvalues --- 0.05821 0.06219 0.06249 0.06550 0.06684 Eigenvalues --- 0.07624 0.07849 0.08256 0.08282 0.08796 Eigenvalues --- 0.09527 0.09925 0.14727 0.15100 0.16565 Eigenvalues --- 0.17552 0.19232 0.30801 0.34892 0.37090 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37231 0.37234 0.37239 0.37301 0.39673 Eigenvalues --- 0.45227 1.595851000.000001000.000001000.00000 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 R2 R14 D35 A10 1 0.58582 -0.52536 0.17043 -0.14741 -0.13165 D17 D2 D36 D42 D20 1 0.13023 0.12820 -0.12557 -0.12016 0.11462 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03027 0.07175 -0.04847 -0.72850 2 R2 -0.60557 -0.52536 0.00587 -0.00081 3 R3 0.00006 -0.00144 0.00177 0.01301 4 R4 0.00003 0.00499 0.00709 0.01804 5 R5 -0.03101 -0.11363 0.00205 0.02148 6 R6 0.00027 0.11426 0.00086 0.03644 7 R7 0.57593 0.58582 0.00227 0.03897 8 R8 0.00008 -0.00232 0.00020 0.04901 9 R9 0.00010 0.00337 -0.00172 0.05334 10 R10 -0.03181 -0.10094 -0.00005 0.05520 11 R11 0.00011 0.00334 0.00060 0.05821 12 R12 0.00009 -0.00267 0.00293 0.06219 13 R13 0.03105 0.08126 0.00383 0.06249 14 R14 0.00035 0.17043 0.00001 0.06550 15 R15 0.00001 0.00481 0.00079 0.06684 16 R16 0.00006 -0.00121 0.00052 0.07624 17 A1 0.12631 0.09945 0.00038 0.07849 18 A2 -0.02781 -0.00191 -0.00088 0.08256 19 A3 0.02579 0.02526 0.00143 0.08282 20 A4 0.00860 -0.07008 -0.00087 0.08796 21 A5 -0.05283 -0.02525 -0.00145 0.09527 22 A6 -0.02584 -0.02700 0.00048 0.09925 23 A7 0.00322 -0.04312 0.00008 0.14727 24 A8 0.00365 0.05906 0.00013 0.15100 25 A9 -0.00790 -0.03013 0.00033 0.16565 26 A10 -0.11912 -0.13165 -0.00097 0.17552 27 A11 0.02727 0.07118 0.00124 0.19232 28 A12 0.00709 0.01655 -0.00205 0.30801 29 A13 -0.01879 -0.07144 0.00036 0.34892 30 A14 0.04455 0.03504 0.00084 0.37090 31 A15 0.03015 0.02533 -0.00006 0.37229 32 A16 -0.09991 -0.07157 0.00002 0.37230 33 A17 0.04366 0.00181 0.00000 0.37230 34 A18 -0.02961 -0.07949 -0.00001 0.37230 35 A19 -0.00044 0.01468 0.00002 0.37231 36 A20 0.03458 0.06090 -0.00020 0.37231 37 A21 0.02929 0.02927 -0.00047 0.37234 38 A22 0.00393 -0.07702 -0.00047 0.37239 39 A23 -0.00753 0.01772 0.00070 0.37301 40 A24 0.00304 0.04824 0.00277 0.39673 41 A25 0.10712 0.09861 0.00022 0.45227 42 A26 -0.05300 -0.04864 0.00422 1.59585 43 A27 0.02296 -0.04062 0.000001000.00000 44 A28 0.03160 0.05180 0.000001000.00000 45 A29 -0.03588 -0.03273 0.000001000.00000 46 A30 -0.02221 -0.02262 0.000001000.00000 47 D1 0.05297 0.08689 0.000001000.00000 48 D2 0.05754 0.12820 0.000001000.00000 49 D3 0.14553 0.07158 0.000001000.00000 50 D4 0.15010 0.11290 0.000001000.00000 51 D5 0.03545 0.05301 0.000001000.00000 52 D6 0.04003 0.09432 0.000001000.00000 53 D7 0.00405 0.04385 0.000001000.00000 54 D8 -0.01173 0.00600 0.000001000.00000 55 D9 0.02301 0.03417 0.000001000.00000 56 D10 -0.01562 0.03460 0.000001000.00000 57 D11 -0.03141 -0.00326 0.000001000.00000 58 D12 0.00334 0.02492 0.000001000.00000 59 D13 0.01957 0.06342 0.000001000.00000 60 D14 0.00378 0.02556 0.000001000.00000 61 D15 0.03852 0.05374 0.000001000.00000 62 D16 0.07193 -0.00369 0.000001000.00000 63 D17 0.15350 0.13023 0.000001000.00000 64 D18 0.04931 -0.04180 0.000001000.00000 65 D19 0.07039 -0.01930 0.000001000.00000 66 D20 0.15196 0.11462 0.000001000.00000 67 D21 0.04777 -0.05741 0.000001000.00000 68 D22 0.00316 0.02337 0.000001000.00000 69 D23 -0.02037 0.00862 0.000001000.00000 70 D24 0.01250 0.01619 0.000001000.00000 71 D25 -0.00754 0.03714 0.000001000.00000 72 D26 -0.03107 0.02238 0.000001000.00000 73 D27 0.00180 0.02996 0.000001000.00000 74 D28 0.02935 0.04913 0.000001000.00000 75 D29 0.00581 0.03437 0.000001000.00000 76 D30 0.03868 0.04195 0.000001000.00000 77 D31 -0.06566 -0.03512 0.000001000.00000 78 D32 -0.06454 -0.01328 0.000001000.00000 79 D33 -0.05205 0.00307 0.000001000.00000 80 D34 -0.05094 0.02490 0.000001000.00000 81 D35 -0.14782 -0.14741 0.000001000.00000 82 D36 -0.14671 -0.12557 0.000001000.00000 83 D37 -0.04481 -0.08274 0.000001000.00000 84 D38 -0.03850 -0.07308 0.000001000.00000 85 D39 -0.13852 -0.09009 0.000001000.00000 86 D40 -0.04813 -0.11281 0.000001000.00000 87 D41 -0.04182 -0.10314 0.000001000.00000 88 D42 -0.14184 -0.12016 0.000001000.00000 RFO step: Lambda0=3.210561192D-03 Lambda=-7.81042269D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12186443 RMS(Int)= 0.01358444 Iteration 2 RMS(Cart)= 0.01521740 RMS(Int)= 0.00193519 Iteration 3 RMS(Cart)= 0.00019660 RMS(Int)= 0.00192596 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00192596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53039 -0.00266 0.00000 0.01124 0.01135 2.54174 R2 4.25132 0.02983 0.00000 0.13033 0.13058 4.38190 R3 2.02905 0.00000 0.00000 0.00072 0.00072 2.02977 R4 2.02521 -0.00054 0.00000 0.00223 0.00223 2.02744 R5 2.71479 0.00473 0.00000 -0.00618 -0.00649 2.70830 R6 2.05489 -0.00788 0.00000 -0.00456 -0.00456 2.05033 R7 3.73356 -0.02401 0.00000 0.02025 0.02008 3.75364 R8 2.03254 -0.00014 0.00000 0.00000 0.00000 2.03254 R9 2.03489 -0.00046 0.00000 -0.00067 -0.00067 2.03422 R10 2.72208 0.00362 0.00000 0.00210 0.00224 2.72432 R11 2.03559 -0.00032 0.00000 -0.00199 -0.00199 2.03360 R12 2.03346 -0.00013 0.00000 0.00047 0.00047 2.03393 R13 2.53224 -0.00236 0.00000 0.00959 0.00949 2.54174 R14 2.06488 -0.01211 0.00000 -0.00833 -0.00833 2.05655 R15 2.02338 -0.00081 0.00000 0.00512 0.00512 2.02851 R16 2.02976 0.00009 0.00000 -0.00005 -0.00005 2.02971 A1 1.74828 -0.00528 0.00000 -0.02609 -0.03168 1.71660 A2 2.13599 -0.00009 0.00000 -0.01052 -0.01052 2.12547 A3 2.11309 -0.00141 0.00000 0.02158 0.01967 2.13277 A4 1.76126 0.00356 0.00000 0.02044 0.02374 1.78499 A5 1.45835 0.00192 0.00000 -0.06032 -0.05847 1.39988 A6 1.99258 0.00159 0.00000 0.00989 0.00956 2.00214 A7 2.11067 0.00231 0.00000 0.03041 0.02761 2.13829 A8 2.08841 -0.00333 0.00000 0.00289 0.00284 2.09125 A9 1.98844 0.00198 0.00000 -0.00555 -0.00564 1.98279 A10 1.82257 0.00686 0.00000 -0.02329 -0.03062 1.79194 A11 2.03612 -0.00307 0.00000 0.03799 0.03911 2.07523 A12 2.04923 -0.00076 0.00000 -0.02082 -0.02077 2.02847 A13 1.68398 0.00374 0.00000 0.01767 0.02122 1.70520 A14 1.81013 -0.00377 0.00000 -0.02935 -0.02883 1.78130 A15 1.99128 -0.00076 0.00000 0.00860 0.00801 1.99929 A16 1.87471 0.00246 0.00000 -0.00388 -0.01098 1.86373 A17 1.77749 -0.00149 0.00000 -0.03907 -0.03738 1.74011 A18 1.70218 0.00417 0.00000 0.02172 0.02490 1.72708 A19 2.03382 0.00003 0.00000 0.00796 0.00885 2.04267 A20 2.03611 -0.00268 0.00000 -0.00115 -0.00014 2.03597 A21 1.98046 -0.00096 0.00000 0.00836 0.00785 1.98831 A22 2.09884 0.00446 0.00000 0.03172 0.02725 2.12609 A23 2.03313 -0.00101 0.00000 -0.02139 -0.01961 2.01352 A24 2.09260 -0.00298 0.00000 -0.00263 -0.00082 2.09178 A25 1.78040 -0.00527 0.00000 -0.04616 -0.05182 1.72857 A26 1.39141 0.00343 0.00000 -0.00498 -0.00376 1.38765 A27 1.80320 0.00172 0.00000 -0.02698 -0.02385 1.77935 A28 2.12037 -0.00309 0.00000 -0.00452 -0.00663 2.11374 A29 2.12356 0.00190 0.00000 0.01652 0.01607 2.13963 A30 1.99416 0.00127 0.00000 0.01379 0.01301 2.00717 D1 1.14710 -0.00478 0.00000 -0.05754 -0.06018 1.08692 D2 -1.51095 -0.00758 0.00000 -0.12170 -0.12277 -1.63372 D3 3.06642 -0.00425 0.00000 -0.05559 -0.05784 3.00858 D4 0.40836 -0.00705 0.00000 -0.11975 -0.12042 0.28794 D5 -0.39867 -0.00366 0.00000 0.02564 0.02571 -0.37296 D6 -3.05673 -0.00646 0.00000 -0.03852 -0.03688 -3.09360 D7 -0.00078 -0.00116 0.00000 0.18559 0.18363 0.18285 D8 -2.09996 0.00108 0.00000 0.18697 0.18543 -1.91453 D9 2.21597 -0.00068 0.00000 0.17101 0.17019 2.38616 D10 -2.20106 -0.00040 0.00000 0.19919 0.19843 -2.00263 D11 1.98294 0.00184 0.00000 0.20057 0.20023 2.18317 D12 0.01569 0.00008 0.00000 0.18460 0.18498 0.20067 D13 2.10220 -0.00219 0.00000 0.19964 0.19968 2.30189 D14 0.00302 0.00005 0.00000 0.20102 0.20148 0.20450 D15 -1.96423 -0.00171 0.00000 0.18506 0.18624 -1.77799 D16 -1.19996 -0.00084 0.00000 -0.14294 -0.14090 -1.34086 D17 -3.03341 -0.00810 0.00000 -0.16548 -0.16309 3.08669 D18 0.79234 -0.00121 0.00000 -0.20592 -0.20540 0.58695 D19 1.48381 0.00042 0.00000 -0.08070 -0.08034 1.40346 D20 -0.34965 -0.00684 0.00000 -0.10324 -0.10252 -0.45217 D21 -2.80708 0.00004 0.00000 -0.14369 -0.14484 -2.95191 D22 0.02458 0.00011 0.00000 0.20937 0.20937 0.23395 D23 2.17064 0.00050 0.00000 0.19677 0.19652 2.36716 D24 -2.08814 0.00036 0.00000 0.20229 0.20228 -1.88586 D25 2.11384 0.00008 0.00000 0.24990 0.24984 2.36368 D26 -2.02329 0.00047 0.00000 0.23731 0.23699 -1.78630 D27 0.00111 0.00033 0.00000 0.24283 0.24276 0.24387 D28 -2.13109 -0.00043 0.00000 0.25751 0.25772 -1.87337 D29 0.01497 -0.00004 0.00000 0.24491 0.24487 0.25984 D30 2.03937 -0.00018 0.00000 0.25043 0.25063 2.29001 D31 1.11562 0.00174 0.00000 -0.06990 -0.07198 1.04364 D32 -1.66463 0.00101 0.00000 -0.09173 -0.09224 -1.75687 D33 -0.86339 0.00191 0.00000 -0.02289 -0.02297 -0.88635 D34 2.63955 0.00118 0.00000 -0.04472 -0.04323 2.59632 D35 3.00277 0.00707 0.00000 -0.04635 -0.04855 2.95422 D36 0.22252 0.00634 0.00000 -0.06818 -0.06881 0.15371 D37 -1.08144 0.00258 0.00000 -0.11048 -0.10865 -1.19009 D38 0.40563 0.00299 0.00000 -0.14466 -0.14460 0.26104 D39 -3.07239 0.00347 0.00000 -0.04876 -0.04664 -3.11903 D40 1.68653 0.00381 0.00000 -0.09142 -0.09099 1.59554 D41 -3.10958 0.00422 0.00000 -0.12560 -0.12694 3.04667 D42 -0.30442 0.00470 0.00000 -0.02970 -0.02898 -0.33340 Item Value Threshold Converged? Maximum Force 0.029831 0.000450 NO RMS Force 0.005346 0.000300 NO Maximum Displacement 0.377180 0.001800 NO RMS Displacement 0.129989 0.001200 NO Predicted change in Energy=-6.530410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737305 -1.598203 1.997579 2 6 0 1.371873 -0.901167 1.038111 3 6 0 0.842835 0.312918 0.490307 4 6 0 -0.578036 -0.343691 -0.732618 5 6 0 -0.796233 -1.731733 -0.410001 6 6 0 -1.188101 -2.121614 0.816186 7 1 0 1.080424 -2.565285 2.314962 8 1 0 2.075594 -1.403237 0.382444 9 1 0 -0.321414 -2.446232 -1.079617 10 1 0 -1.578932 -1.415656 1.524104 11 1 0 -1.334741 -3.153461 1.075857 12 1 0 0.002585 -1.150357 2.638425 13 1 0 1.423082 0.850583 -0.238450 14 1 0 0.285833 0.937273 1.167583 15 1 0 -1.365300 0.346169 -0.482865 16 1 0 -0.098250 -0.136341 -1.673497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345033 0.000000 3 C 2.436265 1.433169 0.000000 4 C 3.279923 2.692286 1.986342 0.000000 5 C 2.857623 2.736338 2.770865 1.441649 0.000000 6 C 2.318800 2.844680 3.187137 2.435566 1.345029 7 H 1.074109 2.117682 3.416119 4.119917 3.412049 8 H 2.106583 1.084987 2.115778 3.067206 2.997210 9 H 3.362912 3.120772 3.381279 2.146379 1.088278 10 H 2.371171 3.034491 3.149867 2.691412 2.110281 11 H 2.749867 3.521364 4.135274 3.426075 2.125812 12 H 1.072876 2.120860 2.731594 3.514507 3.204530 13 H 3.386247 2.168147 1.075573 2.382218 3.409273 14 H 2.705800 2.139184 1.076463 2.449061 3.283783 15 H 3.788685 3.370658 2.413303 1.076136 2.155649 16 H 4.038811 3.177899 2.401984 1.076309 2.151482 6 7 8 9 10 6 C 0.000000 7 H 2.754883 0.000000 8 H 3.369852 2.464822 0.000000 9 H 2.109643 3.674574 2.995181 0.000000 10 H 1.073440 3.003211 3.828721 3.069658 0.000000 11 H 1.074077 2.777473 3.895444 2.484567 1.811220 12 H 2.383616 1.807868 3.074210 3.950710 1.952765 13 H 4.094446 4.278491 2.427136 3.823588 4.153856 14 H 3.413612 3.770380 3.049209 4.106917 3.023364 15 H 2.794438 4.720802 3.955873 3.040282 2.679102 16 H 3.365651 4.816311 3.249233 2.395432 3.748829 11 12 13 14 15 11 H 0.000000 12 H 2.870973 0.000000 13 H 5.036403 3.781267 0.000000 14 H 4.400997 2.569397 1.810464 0.000000 15 H 3.831182 3.721982 2.844160 2.408241 0.000000 16 H 4.265076 4.430696 2.312538 3.061357 1.804394 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 -1.282853 1.112339 0.076695 2 6 0 -1.343037 -0.131699 -0.431105 3 6 0 -0.876040 -1.280463 0.287385 4 6 0 1.095885 -1.145830 0.090049 5 6 0 1.375374 0.179743 -0.402996 6 6 0 1.020586 1.280910 0.283052 7 1 0 -1.523028 1.976691 -0.514000 8 1 0 -1.374124 -0.274699 -1.506178 9 1 0 1.574955 0.247589 -1.470663 10 1 0 0.735475 1.222737 1.316300 11 1 0 1.204451 2.274205 -0.081913 12 1 0 -1.207075 1.296441 1.130937 13 1 0 -0.998780 -2.254163 -0.152729 14 1 0 -0.997386 -1.254417 1.356669 15 1 0 1.394624 -1.365021 1.100384 16 1 0 1.251396 -1.959359 -0.597286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4731090 3.7840921 2.3896894 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 228.6351171509 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= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997832 0.002881 -0.003445 -0.065661 Ang= 7.55 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=4724475. 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) = -231.609943006 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0020 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 0.028636538 0.010634193 0.008389827 2 6 0.002108741 -0.006663212 0.002661220 3 6 -0.036466309 -0.015077304 -0.027161676 4 6 0.032915165 0.016426548 0.028145297 5 6 -0.000406673 -0.007732751 0.003476298 6 6 -0.021682068 -0.003307948 -0.024739216 7 1 -0.000603424 -0.000680632 -0.003530547 8 1 0.001014268 -0.000075918 0.011101288 9 1 -0.009298736 0.001528238 0.006236194 10 1 -0.006694199 -0.001003475 -0.006751615 11 1 0.005653185 -0.000176933 -0.000366752 12 1 0.006708350 0.003656878 0.001284678 13 1 0.005094341 0.001531317 0.006470498 14 1 0.001069625 0.002277700 -0.000780501 15 1 -0.000060682 0.000370317 -0.000641716 16 1 -0.007988124 -0.001707020 -0.003793277 ------------------------------------------------------------------- Cartesian Forces: Max 0.036466309 RMS 0.012308902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029995323 RMS 0.005863798 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 --- -0.72367 0.00053 0.01355 0.01882 0.02153 Eigenvalues --- 0.03489 0.03833 0.04943 0.05220 0.05665 Eigenvalues --- 0.05738 0.06122 0.06234 0.06460 0.06841 Eigenvalues --- 0.07662 0.07899 0.08061 0.08258 0.08886 Eigenvalues --- 0.09269 0.09762 0.14729 0.15101 0.16755 Eigenvalues --- 0.17348 0.19408 0.30963 0.34790 0.37126 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37236 0.37242 0.37299 0.39880 Eigenvalues --- 0.45205 1.614591000.000001000.000001000.00000 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 R2 R14 D35 D17 1 0.58689 -0.53335 0.16962 -0.14761 0.14442 A10 D2 D20 D36 D4 1 -0.13416 0.13365 0.12291 -0.12161 0.12108 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03294 0.06928 -0.05036 -0.72367 2 R2 -0.61023 -0.53335 0.00235 0.00053 3 R3 0.00009 -0.00154 0.00008 0.01355 4 R4 0.00006 0.00464 -0.00023 0.01882 5 R5 -0.02969 -0.11228 -0.00069 0.02153 6 R6 0.00033 0.11367 0.00088 0.03489 7 R7 0.56878 0.58689 -0.00219 0.03833 8 R8 0.00012 -0.00242 0.00149 0.04943 9 R9 0.00014 0.00341 0.00036 0.05220 10 R10 -0.03413 -0.10132 0.00011 0.05665 11 R11 0.00014 0.00347 0.00044 0.05738 12 R12 0.00014 -0.00278 0.00401 0.06122 13 R13 0.02863 0.07998 -0.00408 0.06234 14 R14 0.00040 0.16962 0.00115 0.06460 15 R15 0.00008 0.00422 0.00239 0.06841 16 R16 0.00009 -0.00126 -0.00147 0.07662 17 A1 0.12628 0.09918 0.00142 0.07899 18 A2 -0.02355 0.00342 -0.00015 0.08061 19 A3 0.02850 0.02206 -0.00173 0.08258 20 A4 0.01057 -0.06842 -0.00072 0.08886 21 A5 -0.05656 -0.02227 0.00227 0.09269 22 A6 -0.02502 -0.02936 -0.00099 0.09762 23 A7 -0.00881 -0.05882 0.00367 0.14729 24 A8 0.00926 0.06779 0.00068 0.15101 25 A9 -0.00202 -0.02322 0.00040 0.16755 26 A10 -0.11922 -0.13416 0.00627 0.17348 27 A11 0.03241 0.07053 0.00285 0.19408 28 A12 -0.00009 0.01314 -0.00844 0.30963 29 A13 -0.01782 -0.06927 -0.00040 0.34790 30 A14 0.04364 0.03775 -0.00318 0.37126 31 A15 0.02862 0.02178 -0.00051 0.37229 32 A16 -0.09558 -0.07090 -0.00026 0.37230 33 A17 0.03952 0.00206 -0.00002 0.37230 34 A18 -0.02912 -0.07879 -0.00039 0.37230 35 A19 0.00077 0.01347 -0.00032 0.37230 36 A20 0.03127 0.05948 -0.00052 0.37231 37 A21 0.02822 0.02692 -0.00146 0.37236 38 A22 0.01583 -0.07043 -0.00316 0.37242 39 A23 -0.01335 0.01536 0.00023 0.37299 40 A24 -0.00344 0.04381 -0.01626 0.39880 41 A25 0.10705 0.09781 0.00090 0.45205 42 A26 -0.05625 -0.04621 0.00060 1.61459 43 A27 0.02531 -0.03606 0.000001000.00000 44 A28 0.03812 0.05814 0.000001000.00000 45 A29 -0.03428 -0.03660 0.000001000.00000 46 A30 -0.02214 -0.02497 0.000001000.00000 47 D1 0.04812 0.08875 0.000001000.00000 48 D2 0.05290 0.13365 0.000001000.00000 49 D3 0.14227 0.07618 0.000001000.00000 50 D4 0.14705 0.12108 0.000001000.00000 51 D5 0.03494 0.05219 0.000001000.00000 52 D6 0.03973 0.09709 0.000001000.00000 53 D7 0.01614 0.04561 0.000001000.00000 54 D8 -0.00541 0.00175 0.000001000.00000 55 D9 0.02856 0.03040 0.000001000.00000 56 D10 -0.00875 0.02804 0.000001000.00000 57 D11 -0.03031 -0.01582 0.000001000.00000 58 D12 0.00367 0.01283 0.000001000.00000 59 D13 0.02714 0.05540 0.000001000.00000 60 D14 0.00559 0.01154 0.000001000.00000 61 D15 0.03956 0.04019 0.000001000.00000 62 D16 0.07024 0.00260 0.000001000.00000 63 D17 0.15539 0.14442 0.000001000.00000 64 D18 0.04957 -0.02860 0.000001000.00000 65 D19 0.06836 -0.01891 0.000001000.00000 66 D20 0.15350 0.12291 0.000001000.00000 67 D21 0.04769 -0.05011 0.000001000.00000 68 D22 -0.00194 0.00734 0.000001000.00000 69 D23 -0.02022 -0.00448 0.000001000.00000 70 D24 0.01180 0.00308 0.000001000.00000 71 D25 -0.00935 0.01817 0.000001000.00000 72 D26 -0.02762 0.00635 0.000001000.00000 73 D27 0.00440 0.01391 0.000001000.00000 74 D28 0.02677 0.02958 0.000001000.00000 75 D29 0.00850 0.01776 0.000001000.00000 76 D30 0.04052 0.02532 0.000001000.00000 77 D31 -0.07311 -0.03541 0.000001000.00000 78 D32 -0.06904 -0.00942 0.000001000.00000 79 D33 -0.05938 0.00180 0.000001000.00000 80 D34 -0.05530 0.02780 0.000001000.00000 81 D35 -0.15428 -0.14761 0.000001000.00000 82 D36 -0.15021 -0.12161 0.000001000.00000 83 D37 -0.03829 -0.07210 0.000001000.00000 84 D38 -0.03782 -0.06354 0.000001000.00000 85 D39 -0.13549 -0.08444 0.000001000.00000 86 D40 -0.04417 -0.10597 0.000001000.00000 87 D41 -0.04371 -0.09741 0.000001000.00000 88 D42 -0.14137 -0.11831 0.000001000.00000 RFO step: Lambda0=3.488244820D-03 Lambda=-3.59685687D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07547337 RMS(Int)= 0.00238306 Iteration 2 RMS(Cart)= 0.00304929 RMS(Int)= 0.00076772 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00076771 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54174 -0.01479 0.00000 -0.03107 -0.03161 2.51013 R2 4.38190 0.03000 0.00000 0.04153 0.04156 4.42345 R3 2.02977 -0.00062 0.00000 -0.00199 -0.00199 2.02778 R4 2.02744 -0.00230 0.00000 -0.00702 -0.00702 2.02042 R5 2.70830 0.00544 0.00000 0.00252 0.00321 2.71151 R6 2.05033 -0.00602 0.00000 0.00797 0.00797 2.05830 R7 3.75364 -0.02625 0.00000 0.04242 0.04199 3.79563 R8 2.03254 -0.00087 0.00000 -0.00283 -0.00283 2.02971 R9 2.03422 0.00028 0.00000 0.00267 0.00267 2.03689 R10 2.72432 0.00431 0.00000 0.00981 0.00936 2.73368 R11 2.03360 0.00013 0.00000 0.00127 0.00127 2.03487 R12 2.03393 -0.00057 0.00000 -0.00128 -0.00128 2.03265 R13 2.54174 -0.01656 0.00000 -0.03663 -0.03572 2.50602 R14 2.05655 -0.00890 0.00000 0.01200 0.01200 2.06854 R15 2.02851 -0.00268 0.00000 -0.00726 -0.00726 2.02125 R16 2.02971 -0.00069 0.00000 -0.00240 -0.00240 2.02731 A1 1.71660 -0.00378 0.00000 0.01544 0.01310 1.72970 A2 2.12547 -0.00062 0.00000 -0.01134 -0.01110 2.11436 A3 2.13277 -0.00119 0.00000 0.01255 0.01206 2.14482 A4 1.78499 0.00355 0.00000 0.02988 0.03043 1.81543 A5 1.39988 0.00184 0.00000 -0.01719 -0.01583 1.38405 A6 2.00214 0.00154 0.00000 -0.00754 -0.00753 1.99462 A7 2.13829 -0.00282 0.00000 -0.04211 -0.04272 2.09556 A8 2.09125 -0.00303 0.00000 -0.00146 -0.00202 2.08923 A9 1.98279 0.00588 0.00000 0.02787 0.02784 2.01064 A10 1.79194 0.00797 0.00000 -0.00643 -0.00770 1.78424 A11 2.07523 -0.00434 0.00000 -0.00057 -0.00126 2.07397 A12 2.02847 -0.00020 0.00000 -0.00070 0.00011 2.02857 A13 1.70520 0.00204 0.00000 -0.02584 -0.02458 1.68061 A14 1.78130 -0.00215 0.00000 0.02393 0.02347 1.80477 A15 1.99929 -0.00052 0.00000 0.00686 0.00688 2.00618 A16 1.86373 0.00457 0.00000 0.02384 0.02070 1.88443 A17 1.74011 -0.00065 0.00000 -0.00480 -0.00330 1.73682 A18 1.72708 0.00305 0.00000 -0.00819 -0.00757 1.71951 A19 2.04267 -0.00049 0.00000 0.00545 0.00535 2.04802 A20 2.03597 -0.00342 0.00000 -0.01835 -0.01722 2.01875 A21 1.98831 -0.00083 0.00000 0.00522 0.00487 1.99319 A22 2.12609 -0.00240 0.00000 -0.04408 -0.04549 2.08061 A23 2.01352 0.00405 0.00000 0.03087 0.03038 2.04389 A24 2.09178 -0.00164 0.00000 -0.00123 -0.00064 2.09114 A25 1.72857 -0.00234 0.00000 0.01549 0.01558 1.74415 A26 1.38765 0.00321 0.00000 0.02393 0.02308 1.41073 A27 1.77935 0.00097 0.00000 -0.00412 -0.00329 1.77605 A28 2.11374 -0.00260 0.00000 -0.00322 -0.00340 2.11034 A29 2.13963 0.00090 0.00000 0.00007 -0.00041 2.13921 A30 2.00717 0.00128 0.00000 -0.00505 -0.00512 2.00205 D1 1.08692 -0.00461 0.00000 -0.05799 -0.05717 1.02976 D2 -1.63372 -0.00609 0.00000 -0.02027 -0.01955 -1.65327 D3 3.00858 -0.00315 0.00000 -0.01435 -0.01452 2.99407 D4 0.28794 -0.00463 0.00000 0.02337 0.02310 0.31104 D5 -0.37296 -0.00436 0.00000 -0.04814 -0.04750 -0.42046 D6 -3.09360 -0.00584 0.00000 -0.01042 -0.00988 -3.10348 D7 0.18285 -0.00157 0.00000 0.10114 0.10175 0.28460 D8 -1.91453 0.00055 0.00000 0.10448 0.10469 -1.80984 D9 2.38616 -0.00114 0.00000 0.10563 0.10609 2.49225 D10 -2.00263 -0.00068 0.00000 0.09767 0.09787 -1.90476 D11 2.18317 0.00144 0.00000 0.10102 0.10081 2.28398 D12 0.20067 -0.00026 0.00000 0.10217 0.10221 0.30288 D13 2.30189 -0.00223 0.00000 0.11102 0.11140 2.41329 D14 0.20450 -0.00011 0.00000 0.11436 0.11434 0.31885 D15 -1.77799 -0.00180 0.00000 0.11551 0.11574 -1.66225 D16 -1.34086 -0.00009 0.00000 -0.04454 -0.04279 -1.38365 D17 3.08669 -0.00595 0.00000 -0.00894 -0.00786 3.07883 D18 0.58695 0.00212 0.00000 -0.02022 -0.01945 0.56750 D19 1.40346 -0.00051 0.00000 -0.08535 -0.08442 1.31904 D20 -0.45217 -0.00638 0.00000 -0.04975 -0.04949 -0.50166 D21 -2.95191 0.00170 0.00000 -0.06103 -0.06108 -3.01299 D22 0.23395 0.00043 0.00000 0.12934 0.13012 0.36407 D23 2.36716 0.00138 0.00000 0.14254 0.14284 2.51000 D24 -1.88586 0.00116 0.00000 0.14455 0.14509 -1.74077 D25 2.36368 -0.00109 0.00000 0.11777 0.11838 2.48206 D26 -1.78630 -0.00015 0.00000 0.13096 0.13111 -1.65519 D27 0.24387 -0.00036 0.00000 0.13298 0.13336 0.37723 D28 -1.87337 -0.00157 0.00000 0.12327 0.12383 -1.74954 D29 0.25984 -0.00062 0.00000 0.13646 0.13656 0.39639 D30 2.29001 -0.00084 0.00000 0.13848 0.13880 2.42881 D31 1.04364 0.00142 0.00000 -0.09631 -0.09576 0.94787 D32 -1.75687 0.00165 0.00000 -0.05113 -0.04997 -1.80684 D33 -0.88635 -0.00053 0.00000 -0.10888 -0.10837 -0.99473 D34 2.59632 -0.00030 0.00000 -0.06369 -0.06258 2.53374 D35 2.95422 0.00637 0.00000 -0.10023 -0.10065 2.85357 D36 0.15371 0.00660 0.00000 -0.05505 -0.05485 0.09885 D37 -1.19009 0.00379 0.00000 -0.00775 -0.00640 -1.19649 D38 0.26104 0.00595 0.00000 0.02912 0.02942 0.29046 D39 -3.11903 0.00395 0.00000 -0.01410 -0.01371 -3.13275 D40 1.59554 0.00462 0.00000 -0.04937 -0.04791 1.54763 D41 3.04667 0.00677 0.00000 -0.01250 -0.01209 3.03458 D42 -0.33340 0.00477 0.00000 -0.05572 -0.05522 -0.38862 Item Value Threshold Converged? Maximum Force 0.029995 0.000450 NO RMS Force 0.005864 0.000300 NO Maximum Displacement 0.201915 0.001800 NO RMS Displacement 0.075180 0.001200 NO Predicted change in Energy=-7.047019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784534 -1.612892 1.963255 2 6 0 1.402228 -0.887931 1.037362 3 6 0 0.800357 0.320162 0.550425 4 6 0 -0.558194 -0.377212 -0.754310 5 6 0 -0.829960 -1.758226 -0.420241 6 6 0 -1.204630 -2.063679 0.814641 7 1 0 1.148647 -2.582756 2.242958 8 1 0 2.098392 -1.368493 0.351226 9 1 0 -0.374325 -2.524100 -1.055881 10 1 0 -1.561181 -1.308807 1.483284 11 1 0 -1.411906 -3.070099 1.122971 12 1 0 0.066749 -1.200724 2.640020 13 1 0 1.343139 0.921437 -0.154907 14 1 0 0.205669 0.874831 1.257885 15 1 0 -1.347281 0.336378 -0.588033 16 1 0 -0.003715 -0.217923 -1.662145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328304 0.000000 3 C 2.394377 1.434868 0.000000 4 C 3.273375 2.704473 2.008563 0.000000 5 C 2.882493 2.804405 2.814218 1.446603 0.000000 6 C 2.340790 2.868397 3.126097 2.392417 1.326126 7 H 1.073056 2.095280 3.378300 4.094062 3.418679 8 H 2.093942 1.089205 2.139189 3.043402 3.053244 9 H 3.359827 3.196069 3.471300 2.175749 1.094625 10 H 2.413549 3.026182 3.016725 2.623104 2.088077 11 H 2.766564 3.562097 4.088495 3.391850 2.107409 12 H 1.069162 2.109468 2.686575 3.548267 3.237297 13 H 3.349847 2.167674 1.074075 2.379251 3.460254 14 H 2.649792 2.141895 1.077873 2.489985 3.289624 15 H 3.854006 3.420621 2.430782 1.076809 2.164057 16 H 3.963686 3.116557 2.414857 1.075632 2.144188 6 7 8 9 10 6 C 0.000000 7 H 2.801329 0.000000 8 H 3.407051 2.440308 0.000000 9 H 2.097676 3.633899 3.070783 0.000000 10 H 1.069600 3.089210 3.831134 3.054983 0.000000 11 H 1.072805 2.836954 3.976587 2.474284 1.803956 12 H 2.386023 1.799493 3.065012 3.950386 1.999969 13 H 4.042532 4.250524 2.463809 3.953879 4.011574 14 H 3.289416 3.716785 3.071959 4.152426 2.817950 15 H 2.783545 4.771322 3.957456 3.057427 2.653817 16 H 3.314134 4.708525 3.129908 2.413164 3.675521 11 12 13 14 15 11 H 0.000000 12 H 2.825318 0.000000 13 H 5.015536 3.734214 0.000000 14 H 4.265821 2.497504 1.814384 0.000000 15 H 3.812584 3.844801 2.787158 2.471639 0.000000 16 H 4.227857 4.413557 2.320328 3.124825 1.807246 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 -1.288537 1.101742 0.033246 2 6 0 -1.370654 -0.136814 -0.439647 3 6 0 -0.888075 -1.238526 0.342780 4 6 0 1.094536 -1.142347 0.035656 5 6 0 1.413445 0.198223 -0.404606 6 6 0 1.029288 1.230507 0.333922 7 1 0 -1.517814 1.948225 -0.585097 8 1 0 -1.385736 -0.303730 -1.515881 9 1 0 1.616956 0.337784 -1.471053 10 1 0 0.732365 1.097008 1.352773 11 1 0 1.229871 2.246748 0.054758 12 1 0 -1.235851 1.321933 1.078161 13 1 0 -1.017123 -2.236435 -0.032934 14 1 0 -0.980376 -1.139917 1.412158 15 1 0 1.440348 -1.437784 1.011693 16 1 0 1.177339 -1.910542 -0.712680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5884860 3.6755779 2.3985817 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 228.8341990565 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= 7.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002889 -0.000118 0.002676 Ang= -0.45 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=4724489. 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) = -231.607265641 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 0.025219944 -0.005907703 0.024377229 2 6 -0.000831728 0.000217789 -0.014036141 3 6 -0.032634565 -0.015687681 -0.037083201 4 6 0.035655241 0.018300292 0.026008592 5 6 0.015647094 -0.000194639 -0.006386867 6 6 -0.033041226 -0.015882512 -0.006477256 7 1 -0.001687992 -0.002592415 -0.002718403 8 1 0.000242028 0.004374224 0.012219846 9 1 -0.011863653 0.007378183 0.006045655 10 1 -0.005111470 0.001593249 -0.002902848 11 1 0.006357593 -0.001978415 0.001333380 12 1 0.003076599 0.004682325 0.001533624 13 1 0.005202702 0.003746617 0.006211884 14 1 0.001266250 0.001484592 -0.001894739 15 1 0.000337099 -0.000316042 -0.000804939 16 1 -0.007833918 0.000782136 -0.005425818 ------------------------------------------------------------------- Cartesian Forces: Max 0.037083201 RMS 0.013553133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033108752 RMS 0.006014296 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.69896 -0.00463 0.01328 0.01902 0.02194 Eigenvalues --- 0.03599 0.03834 0.04943 0.05284 0.05696 Eigenvalues --- 0.05823 0.06158 0.06257 0.06397 0.06954 Eigenvalues --- 0.07583 0.07880 0.08082 0.08359 0.08955 Eigenvalues --- 0.09347 0.09887 0.14625 0.15307 0.16521 Eigenvalues --- 0.17526 0.19512 0.30897 0.34809 0.37122 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37237 0.37256 0.37296 0.40802 Eigenvalues --- 0.45094 1.607971000.000001000.000001000.00000 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 R2 R14 D17 D2 1 0.58050 -0.54547 0.16707 0.14781 0.14170 D20 A10 D35 D4 R5 1 0.13613 -0.13509 -0.12753 0.11862 -0.11217 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03400 0.07663 -0.05060 -0.69896 2 R2 -0.60547 -0.54547 -0.00293 -0.00463 3 R3 0.00006 -0.00101 0.00027 0.01328 4 R4 -0.00002 0.00595 0.00007 0.01902 5 R5 -0.02853 -0.11217 -0.00086 0.02194 6 R6 0.00036 0.11191 -0.00031 0.03599 7 R7 0.57077 0.58050 0.00041 0.03834 8 R8 0.00008 -0.00192 -0.00075 0.04943 9 R9 0.00015 0.00271 0.00026 0.05284 10 R10 -0.03560 -0.10393 0.00052 0.05696 11 R11 0.00013 0.00318 -0.00157 0.05823 12 R12 0.00011 -0.00254 0.00019 0.06158 13 R13 0.02811 0.09022 -0.00216 0.06257 14 R14 0.00046 0.16707 0.00006 0.06397 15 R15 -0.00001 0.00559 -0.00218 0.06954 16 R16 0.00005 -0.00067 0.00150 0.07583 17 A1 0.12452 0.09367 -0.00136 0.07880 18 A2 -0.02448 0.00790 0.00075 0.08082 19 A3 0.02620 0.01722 0.00008 0.08359 20 A4 0.00934 -0.07558 0.00175 0.08955 21 A5 -0.05370 -0.01675 -0.00157 0.09347 22 A6 -0.02453 -0.02804 0.00119 0.09887 23 A7 -0.01568 -0.05489 -0.00322 0.14625 24 A8 0.01222 0.06812 -0.00404 0.15307 25 A9 0.00174 -0.02580 -0.00023 0.16521 26 A10 -0.12074 -0.13509 -0.00879 0.17526 27 A11 0.03179 0.06838 -0.00370 0.19512 28 A12 -0.00056 0.01503 0.00367 0.30897 29 A13 -0.01745 -0.06406 -0.00017 0.34809 30 A14 0.04423 0.03293 0.00149 0.37122 31 A15 0.02904 0.02079 0.00000 0.37229 32 A16 -0.09691 -0.07634 0.00011 0.37230 33 A17 0.03884 0.00182 0.00004 0.37230 34 A18 -0.02782 -0.07760 -0.00004 0.37230 35 A19 0.00289 0.01308 0.00019 0.37231 36 A20 0.02975 0.06456 0.00056 0.37233 37 A21 0.02879 0.02649 0.00021 0.37237 38 A22 0.02051 -0.05399 0.00185 0.37256 39 A23 -0.01578 0.00546 0.00002 0.37296 40 A24 -0.00589 0.03931 0.02080 0.40802 41 A25 0.10620 0.09345 0.00421 0.45094 42 A26 -0.05427 -0.04935 0.00081 1.60797 43 A27 0.02498 -0.03623 0.000001000.00000 44 A28 0.03802 0.06066 0.000001000.00000 45 A29 -0.03728 -0.03905 0.000001000.00000 46 A30 -0.02257 -0.02360 0.000001000.00000 47 D1 0.05355 0.10423 0.000001000.00000 48 D2 0.05731 0.14170 0.000001000.00000 49 D3 0.14453 0.08116 0.000001000.00000 50 D4 0.14828 0.11862 0.000001000.00000 51 D5 0.03678 0.06361 0.000001000.00000 52 D6 0.04054 0.10107 0.000001000.00000 53 D7 0.02239 0.03195 0.000001000.00000 54 D8 -0.00137 -0.01651 0.000001000.00000 55 D9 0.03241 0.01233 0.000001000.00000 56 D10 -0.00662 0.01219 0.000001000.00000 57 D11 -0.03038 -0.03626 0.000001000.00000 58 D12 0.00340 -0.00743 0.000001000.00000 59 D13 0.03002 0.03683 0.000001000.00000 60 D14 0.00626 -0.01163 0.000001000.00000 61 D15 0.04004 0.01721 0.000001000.00000 62 D16 0.06921 0.01174 0.000001000.00000 63 D17 0.15381 0.14781 0.000001000.00000 64 D18 0.04730 -0.02582 0.000001000.00000 65 D19 0.06852 0.00006 0.000001000.00000 66 D20 0.15312 0.13613 0.000001000.00000 67 D21 0.04661 -0.03750 0.000001000.00000 68 D22 -0.00554 -0.01959 0.000001000.00000 69 D23 -0.02278 -0.03523 0.000001000.00000 70 D24 0.00975 -0.02741 0.000001000.00000 71 D25 -0.00911 -0.00323 0.000001000.00000 72 D26 -0.02634 -0.01886 0.000001000.00000 73 D27 0.00619 -0.01105 0.000001000.00000 74 D28 0.02691 0.00604 0.000001000.00000 75 D29 0.00967 -0.00959 0.000001000.00000 76 D30 0.04220 -0.00177 0.000001000.00000 77 D31 -0.07542 -0.01826 0.000001000.00000 78 D32 -0.07074 -0.00220 0.000001000.00000 79 D33 -0.05963 0.02429 0.000001000.00000 80 D34 -0.05495 0.04035 0.000001000.00000 81 D35 -0.15446 -0.12753 0.000001000.00000 82 D36 -0.14978 -0.11147 0.000001000.00000 83 D37 -0.04078 -0.07454 0.000001000.00000 84 D38 -0.03738 -0.07000 0.000001000.00000 85 D39 -0.13596 -0.08210 0.000001000.00000 86 D40 -0.04757 -0.09937 0.000001000.00000 87 D41 -0.04418 -0.09483 0.000001000.00000 88 D42 -0.14275 -0.10693 0.000001000.00000 RFO step: Lambda0=3.644337530D-03 Lambda=-6.57311164D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09482587 RMS(Int)= 0.00377495 Iteration 2 RMS(Cart)= 0.00478220 RMS(Int)= 0.00109614 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00109613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51013 0.01023 0.00000 0.00536 0.00506 2.51519 R2 4.42345 0.02389 0.00000 -0.03836 -0.03806 4.38539 R3 2.02778 0.00106 0.00000 -0.00046 -0.00046 2.02733 R4 2.02042 0.00071 0.00000 0.00255 0.00255 2.02298 R5 2.71151 0.00740 0.00000 -0.01329 -0.01303 2.69848 R6 2.05830 -0.00947 0.00000 -0.00064 -0.00064 2.05766 R7 3.79563 -0.03311 0.00000 0.03660 0.03619 3.83182 R8 2.02971 0.00065 0.00000 -0.00029 -0.00029 2.02941 R9 2.03689 -0.00118 0.00000 -0.00160 -0.00160 2.03529 R10 2.73368 0.00761 0.00000 -0.02133 -0.02168 2.71201 R11 2.03487 -0.00058 0.00000 -0.00062 -0.00062 2.03425 R12 2.03265 0.00066 0.00000 -0.00143 -0.00143 2.03122 R13 2.50602 0.00813 0.00000 0.00776 0.00826 2.51428 R14 2.06854 -0.01361 0.00000 -0.00066 -0.00066 2.06788 R15 2.02125 0.00101 0.00000 0.00127 0.00127 2.02252 R16 2.02731 0.00101 0.00000 0.00002 0.00002 2.02733 A1 1.72970 -0.00705 0.00000 0.00296 -0.00046 1.72924 A2 2.11436 0.00047 0.00000 0.00849 0.00874 2.12310 A3 2.14482 -0.00133 0.00000 -0.01360 -0.01411 2.13071 A4 1.81543 0.00461 0.00000 -0.04509 -0.04356 1.77187 A5 1.38405 0.00134 0.00000 0.03722 0.03870 1.42275 A6 1.99462 0.00129 0.00000 0.00603 0.00655 2.00117 A7 2.09556 0.00873 0.00000 0.01392 0.01298 2.10854 A8 2.08923 -0.00448 0.00000 -0.00026 -0.00038 2.08885 A9 2.01064 -0.00286 0.00000 -0.00404 -0.00367 2.00697 A10 1.78424 0.00556 0.00000 0.01231 0.00877 1.79302 A11 2.07397 -0.00224 0.00000 -0.00531 -0.00530 2.06867 A12 2.02857 -0.00081 0.00000 0.01314 0.01426 2.04284 A13 1.68061 0.00297 0.00000 0.00192 0.00409 1.68471 A14 1.80477 -0.00166 0.00000 -0.02673 -0.02645 1.77832 A15 2.00618 -0.00126 0.00000 -0.00106 -0.00152 2.00465 A16 1.88443 0.00228 0.00000 -0.01350 -0.01835 1.86608 A17 1.73682 -0.00019 0.00000 -0.01001 -0.00843 1.72839 A18 1.71951 0.00396 0.00000 -0.00897 -0.00718 1.71233 A19 2.04802 -0.00027 0.00000 -0.00321 -0.00306 2.04496 A20 2.01875 -0.00213 0.00000 0.02234 0.02337 2.04212 A21 1.99319 -0.00175 0.00000 0.00308 0.00244 1.99563 A22 2.08061 0.00876 0.00000 0.01460 0.01196 2.09257 A23 2.04389 -0.00400 0.00000 -0.00287 -0.00208 2.04181 A24 2.09114 -0.00361 0.00000 -0.00274 -0.00157 2.08957 A25 1.74415 -0.00707 0.00000 0.00659 0.00452 1.74867 A26 1.41073 0.00354 0.00000 -0.00733 -0.00741 1.40332 A27 1.77605 0.00156 0.00000 -0.00519 -0.00356 1.77249 A28 2.11034 -0.00359 0.00000 0.01215 0.01199 2.12232 A29 2.13921 0.00326 0.00000 -0.01275 -0.01244 2.12677 A30 2.00205 0.00085 0.00000 0.00284 0.00282 2.00487 D1 1.02976 -0.00494 0.00000 0.07861 0.07798 1.10773 D2 -1.65327 -0.00761 0.00000 0.05599 0.05623 -1.59704 D3 2.99407 -0.00410 0.00000 0.02829 0.02718 3.02125 D4 0.31104 -0.00677 0.00000 0.00567 0.00543 0.31647 D5 -0.42046 -0.00197 0.00000 0.03343 0.03361 -0.38685 D6 -3.10348 -0.00464 0.00000 0.01082 0.01187 -3.09162 D7 0.28460 -0.00268 0.00000 -0.12648 -0.12667 0.15794 D8 -1.80984 -0.00002 0.00000 -0.13750 -0.13768 -1.94752 D9 2.49225 -0.00131 0.00000 -0.13970 -0.13976 2.35249 D10 -1.90476 -0.00196 0.00000 -0.12015 -0.12046 -2.02522 D11 2.28398 0.00071 0.00000 -0.13117 -0.13147 2.15251 D12 0.30288 -0.00058 0.00000 -0.13338 -0.13355 0.16933 D13 2.41329 -0.00308 0.00000 -0.13808 -0.13774 2.27555 D14 0.31885 -0.00042 0.00000 -0.14910 -0.14876 0.17009 D15 -1.66225 -0.00171 0.00000 -0.15130 -0.15083 -1.81308 D16 -1.38365 -0.00116 0.00000 0.05929 0.06120 -1.32245 D17 3.07883 -0.00737 0.00000 0.05125 0.05280 3.13163 D18 0.56750 -0.00005 0.00000 0.04061 0.04111 0.60861 D19 1.31904 0.00081 0.00000 0.08162 0.08256 1.40160 D20 -0.50166 -0.00540 0.00000 0.07357 0.07415 -0.42751 D21 -3.01299 0.00192 0.00000 0.06294 0.06247 -2.95052 D22 0.36407 -0.00055 0.00000 -0.16545 -0.16489 0.19918 D23 2.51000 -0.00001 0.00000 -0.17956 -0.17957 2.33043 D24 -1.74077 -0.00085 0.00000 -0.18120 -0.18092 -1.92169 D25 2.48206 -0.00051 0.00000 -0.16722 -0.16683 2.31523 D26 -1.65519 0.00003 0.00000 -0.18133 -0.18151 -1.83670 D27 0.37723 -0.00081 0.00000 -0.18297 -0.18286 0.19437 D28 -1.74954 -0.00128 0.00000 -0.17436 -0.17358 -1.92312 D29 0.39639 -0.00074 0.00000 -0.18846 -0.18826 0.20813 D30 2.42881 -0.00158 0.00000 -0.19011 -0.18961 2.23920 D31 0.94787 0.00197 0.00000 0.11489 0.11448 1.06235 D32 -1.80684 -0.00030 0.00000 0.09101 0.09132 -1.71553 D33 -0.99473 0.00080 0.00000 0.13839 0.13885 -0.85588 D34 2.53374 -0.00147 0.00000 0.11451 0.11569 2.64943 D35 2.85357 0.00713 0.00000 0.10695 0.10585 2.95942 D36 0.09885 0.00487 0.00000 0.08307 0.08268 0.18154 D37 -1.19649 0.00260 0.00000 0.01289 0.01465 -1.18184 D38 0.29046 0.00216 0.00000 0.00967 0.01013 0.30059 D39 -3.13275 0.00453 0.00000 0.02000 0.02111 -3.11164 D40 1.54763 0.00494 0.00000 0.03754 0.03844 1.58608 D41 3.03458 0.00450 0.00000 0.03433 0.03392 3.06851 D42 -0.38862 0.00687 0.00000 0.04465 0.04490 -0.34372 Item Value Threshold Converged? Maximum Force 0.033109 0.000450 NO RMS Force 0.006014 0.000300 NO Maximum Displacement 0.306664 0.001800 NO RMS Displacement 0.094743 0.001200 NO Predicted change in Energy=-2.884668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730855 -1.572659 1.992613 2 6 0 1.390508 -0.905992 1.048193 3 6 0 0.865771 0.306804 0.507004 4 6 0 -0.607017 -0.352242 -0.721072 5 6 0 -0.801778 -1.744023 -0.430184 6 6 0 -1.176586 -2.120417 0.789682 7 1 0 1.055126 -2.537623 2.331174 8 1 0 2.085472 -1.436531 0.399209 9 1 0 -0.311302 -2.463266 -1.093178 10 1 0 -1.598251 -1.425714 1.486148 11 1 0 -1.304965 -3.153463 1.049037 12 1 0 0.005855 -1.098964 2.621886 13 1 0 1.433048 0.819647 -0.246979 14 1 0 0.322794 0.948823 1.180038 15 1 0 -1.389258 0.325765 -0.425754 16 1 0 -0.141750 -0.110178 -1.659308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330984 0.000000 3 C 2.399504 1.427974 0.000000 4 C 3.262423 2.725260 2.027712 0.000000 5 C 2.871981 2.773808 2.804449 1.435132 0.000000 6 C 2.320649 2.851601 3.184734 2.394416 1.330498 7 H 1.072815 2.102557 3.384408 4.105462 3.420963 8 H 2.095818 1.088865 2.130377 3.111303 3.019711 9 H 3.376592 3.147495 3.408719 2.163870 1.094275 10 H 2.388061 3.065061 3.167293 2.647019 2.099528 11 H 2.744784 3.509516 4.120600 3.386334 2.104237 12 H 1.070513 2.104998 2.681114 3.479738 3.222345 13 H 3.351414 2.158033 1.073919 2.399990 3.405938 14 H 2.680422 2.144233 1.077027 2.484258 3.333001 15 H 3.734621 3.378882 2.440400 1.076480 2.151552 16 H 4.029494 3.211183 2.425259 1.074874 2.148449 6 7 8 9 10 6 C 0.000000 7 H 2.744230 0.000000 8 H 3.355770 2.450818 0.000000 9 H 2.100338 3.687660 3.004318 0.000000 10 H 1.070270 2.998469 3.840751 3.063604 0.000000 11 H 1.072814 2.755569 3.855541 2.460248 1.806155 12 H 2.408009 1.804223 3.062524 3.970341 1.992441 13 H 4.065566 4.249819 2.435888 3.812653 4.151403 14 H 3.438132 3.743893 3.067025 4.148727 3.069616 15 H 2.739766 4.666332 3.982462 3.063681 2.601293 16 H 3.333091 4.821717 3.310170 2.426164 3.707549 11 12 13 14 15 11 H 0.000000 12 H 2.900529 0.000000 13 H 4.996196 3.734748 0.000000 14 H 4.415372 2.524443 1.812658 0.000000 15 H 3.779834 3.642019 2.870765 2.428557 0.000000 16 H 4.236719 4.396375 2.310679 3.065807 1.807755 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 -1.229822 1.148214 0.097351 2 6 0 -1.365023 -0.060605 -0.443017 3 6 0 -0.960300 -1.229859 0.269832 4 6 0 1.060146 -1.175437 0.107204 5 6 0 1.402794 0.118613 -0.410124 6 6 0 1.083052 1.212927 0.275782 7 1 0 -1.426464 2.040948 -0.464154 8 1 0 -1.388412 -0.167386 -1.526380 9 1 0 1.594434 0.188791 -1.485199 10 1 0 0.825208 1.168945 1.313597 11 1 0 1.299703 2.196414 -0.094010 12 1 0 -1.157069 1.293078 1.155519 13 1 0 -1.094613 -2.187483 -0.197306 14 1 0 -1.097177 -1.224040 1.338110 15 1 0 1.317696 -1.378870 1.132432 16 1 0 1.181609 -2.013518 -0.554779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5668158 3.7059855 2.3887666 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 228.8599795098 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= 7.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 0.000223 0.001234 0.020467 Ang= 2.35 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=4724475. 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) = -231.607445979 A.U. after 13 cycles NFock= 13 Conv=0.64D-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 0.020977523 -0.003170467 0.022407664 2 6 0.003290810 -0.000236767 -0.012165292 3 6 -0.032724590 -0.012894975 -0.031898716 4 6 0.034406236 0.017781892 0.022130479 5 6 0.010648003 -0.000932078 -0.008019306 6 6 -0.026674113 -0.016409549 -0.006931328 7 1 -0.001132885 -0.002126391 -0.002653606 8 1 -0.000346508 0.003822792 0.011790348 9 1 -0.010856589 0.006352768 0.007016131 10 1 -0.005670429 0.001093557 -0.004399715 11 1 0.004930849 -0.001173469 0.001528765 12 1 0.004094974 0.003914151 0.001943491 13 1 0.005276828 0.003555475 0.005746173 14 1 0.001060086 0.000780480 -0.001182405 15 1 0.000464904 0.000048884 -0.000899650 16 1 -0.007745099 -0.000406302 -0.004413033 ------------------------------------------------------------------- Cartesian Forces: Max 0.034406236 RMS 0.012256680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028540786 RMS 0.005490252 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 17 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 --- -0.52551 0.00106 0.01322 0.01808 0.02151 Eigenvalues --- 0.03391 0.03675 0.04975 0.05223 0.05464 Eigenvalues --- 0.05725 0.05914 0.06237 0.06426 0.06778 Eigenvalues --- 0.07685 0.07927 0.08122 0.08283 0.08849 Eigenvalues --- 0.09273 0.09782 0.14873 0.15229 0.16631 Eigenvalues --- 0.18208 0.19319 0.31034 0.34898 0.37128 Eigenvalues --- 0.37229 0.37229 0.37230 0.37230 0.37231 Eigenvalues --- 0.37231 0.37237 0.37253 0.37298 0.44111 Eigenvalues --- 0.46277 1.616891000.000001000.000001000.00000 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: R2 R7 R14 D36 R13 1 0.61213 -0.50375 -0.15325 0.14472 -0.14010 A10 D35 D20 R1 D17 1 0.13722 0.13600 -0.12911 -0.12804 -0.12637 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03222 -0.12804 0.04474 -0.52551 2 R2 -0.60624 0.61213 0.00098 0.00106 3 R3 0.00005 -0.00258 -0.00096 0.01322 4 R4 0.00001 -0.00964 -0.00287 0.01808 5 R5 -0.03024 0.10018 -0.00101 0.02151 6 R6 0.00036 -0.10255 -0.00082 0.03391 7 R7 0.57152 -0.50375 0.00002 0.03675 8 R8 0.00007 -0.00160 -0.00123 0.04975 9 R9 0.00013 -0.00080 -0.00020 0.05223 10 R10 -0.03402 0.08903 0.00055 0.05464 11 R11 0.00012 -0.00245 0.00140 0.05725 12 R12 0.00009 -0.00042 -0.00154 0.05914 13 R13 0.02927 -0.14010 0.00164 0.06237 14 R14 0.00046 -0.15325 0.00012 0.06426 15 R15 0.00001 -0.00985 -0.00221 0.06778 16 R16 0.00005 -0.00356 -0.00105 0.07685 17 A1 0.12645 -0.08951 -0.00176 0.07927 18 A2 -0.02388 -0.01350 -0.00013 0.08122 19 A3 0.02665 -0.01646 0.00004 0.08283 20 A4 0.00880 0.06804 0.00069 0.08849 21 A5 -0.05388 0.03078 -0.00054 0.09273 22 A6 -0.02538 0.03014 0.00115 0.09782 23 A7 -0.00746 0.01823 -0.00200 0.14873 24 A8 0.00800 -0.07234 0.00324 0.15229 25 A9 -0.00194 0.05985 -0.00021 0.16631 26 A10 -0.11967 0.13722 -0.00647 0.18208 27 A11 0.02956 -0.07515 -0.00265 0.19319 28 A12 0.00033 -0.00006 0.00189 0.31034 29 A13 -0.01700 0.04906 0.00032 0.34898 30 A14 0.04343 -0.04532 0.00044 0.37128 31 A15 0.02879 -0.01205 -0.00021 0.37229 32 A16 -0.09779 0.08639 0.00013 0.37229 33 A17 0.03979 -0.02675 0.00001 0.37230 34 A18 -0.02763 0.06889 -0.00001 0.37230 35 A19 -0.00070 -0.00925 0.00011 0.37231 36 A20 0.03132 -0.06094 0.00007 0.37231 37 A21 0.02811 -0.01421 0.00019 0.37237 38 A22 0.01313 0.02861 0.00031 0.37253 39 A23 -0.01161 0.02061 0.00030 0.37298 40 A24 -0.00239 -0.04866 0.01363 0.44111 41 A25 0.10760 -0.08352 0.01907 0.46277 42 A26 -0.05436 0.06578 0.00130 1.61689 43 A27 0.02393 0.02828 0.000001000.00000 44 A28 0.03580 -0.04872 0.000001000.00000 45 A29 -0.03441 0.02114 0.000001000.00000 46 A30 -0.02247 0.02573 0.000001000.00000 47 D1 0.05298 -0.09267 0.000001000.00000 48 D2 0.05708 -0.12207 0.000001000.00000 49 D3 0.14452 -0.07740 0.000001000.00000 50 D4 0.14862 -0.10679 0.000001000.00000 51 D5 0.03592 -0.07214 0.000001000.00000 52 D6 0.04002 -0.10154 0.000001000.00000 53 D7 0.01387 -0.03017 0.000001000.00000 54 D8 -0.00705 0.00485 0.000001000.00000 55 D9 0.02637 -0.02865 0.000001000.00000 56 D10 -0.00912 -0.00634 0.000001000.00000 57 D11 -0.03004 0.02868 0.000001000.00000 58 D12 0.00338 -0.00482 0.000001000.00000 59 D13 0.02597 -0.03700 0.000001000.00000 60 D14 0.00506 -0.00198 0.000001000.00000 61 D15 0.03848 -0.03548 0.000001000.00000 62 D16 0.07164 -0.01057 0.000001000.00000 63 D17 0.15529 -0.12637 0.000001000.00000 64 D18 0.04858 0.02139 0.000001000.00000 65 D19 0.07017 -0.01331 0.000001000.00000 66 D20 0.15382 -0.12911 0.000001000.00000 67 D21 0.04711 0.01865 0.000001000.00000 68 D22 -0.00160 0.00715 0.000001000.00000 69 D23 -0.02114 0.01729 0.000001000.00000 70 D24 0.01070 0.01324 0.000001000.00000 71 D25 -0.00835 -0.01900 0.000001000.00000 72 D26 -0.02788 -0.00886 0.000001000.00000 73 D27 0.00396 -0.01291 0.000001000.00000 74 D28 0.02711 -0.02788 0.000001000.00000 75 D29 0.00757 -0.01774 0.000001000.00000 76 D30 0.03941 -0.02179 0.000001000.00000 77 D31 -0.07192 0.02624 0.000001000.00000 78 D32 -0.06869 0.03496 0.000001000.00000 79 D33 -0.05652 0.00729 0.000001000.00000 80 D34 -0.05329 0.01601 0.000001000.00000 81 D35 -0.15302 0.13600 0.000001000.00000 82 D36 -0.14980 0.14472 0.000001000.00000 83 D37 -0.04317 0.07895 0.000001000.00000 84 D38 -0.03811 0.10022 0.000001000.00000 85 D39 -0.13717 0.09562 0.000001000.00000 86 D40 -0.04828 0.08497 0.000001000.00000 87 D41 -0.04321 0.10625 0.000001000.00000 88 D42 -0.14228 0.10165 0.000001000.00000 RFO step: Lambda0=3.782045791D-03 Lambda=-2.63990631D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03841679 RMS(Int)= 0.00077524 Iteration 2 RMS(Cart)= 0.00081778 RMS(Int)= 0.00017522 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00017522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51519 0.00825 0.00000 0.03404 0.03415 2.54934 R2 4.38539 0.02376 0.00000 -0.12060 -0.12062 4.26477 R3 2.02733 0.00073 0.00000 0.00276 0.00276 2.03008 R4 2.02298 0.00010 0.00000 0.00114 0.00114 2.02412 R5 2.69848 0.00777 0.00000 0.00833 0.00821 2.70669 R6 2.05766 -0.00911 0.00000 0.00099 0.00099 2.05864 R7 3.83182 -0.02854 0.00000 -0.06477 -0.06471 3.76711 R8 2.02941 0.00045 0.00000 0.00262 0.00262 2.03204 R9 2.03529 -0.00081 0.00000 -0.00031 -0.00031 2.03498 R10 2.71201 0.00779 0.00000 0.01101 0.01110 2.72310 R11 2.03425 -0.00055 0.00000 0.00077 0.00077 2.03503 R12 2.03122 0.00041 0.00000 0.00281 0.00281 2.03402 R13 2.51428 0.00706 0.00000 0.03317 0.03301 2.54729 R14 2.06788 -0.01329 0.00000 0.00100 0.00100 2.06888 R15 2.02252 0.00008 0.00000 0.00168 0.00168 2.02420 R16 2.02733 0.00091 0.00000 0.00294 0.00294 2.03027 A1 1.72924 -0.00586 0.00000 0.00983 0.00958 1.73882 A2 2.12310 0.00020 0.00000 0.01053 0.01016 2.13326 A3 2.13071 -0.00119 0.00000 -0.00570 -0.00562 2.12509 A4 1.77187 0.00417 0.00000 0.02050 0.02055 1.79242 A5 1.42275 0.00168 0.00000 -0.01687 -0.01702 1.40572 A6 2.00117 0.00110 0.00000 -0.00927 -0.00913 1.99203 A7 2.10854 0.00603 0.00000 0.01211 0.01185 2.12039 A8 2.08885 -0.00428 0.00000 0.01331 0.01351 2.10236 A9 2.00697 -0.00081 0.00000 -0.02836 -0.02835 1.97862 A10 1.79302 0.00590 0.00000 -0.00413 -0.00463 1.78838 A11 2.06867 -0.00250 0.00000 0.00586 0.00601 2.07468 A12 2.04284 -0.00083 0.00000 -0.01494 -0.01505 2.02778 A13 1.68471 0.00282 0.00000 0.00491 0.00494 1.68965 A14 1.77832 -0.00182 0.00000 0.02939 0.02975 1.80807 A15 2.00465 -0.00090 0.00000 -0.00837 -0.00867 1.99598 A16 1.86608 0.00228 0.00000 -0.00204 -0.00232 1.86376 A17 1.72839 -0.00014 0.00000 0.03682 0.03674 1.76512 A18 1.71233 0.00372 0.00000 -0.00228 -0.00215 1.71018 A19 2.04496 -0.00015 0.00000 0.00146 0.00134 2.04630 A20 2.04212 -0.00235 0.00000 -0.01051 -0.01070 2.03142 A21 1.99563 -0.00133 0.00000 -0.01212 -0.01231 1.98332 A22 2.09257 0.00713 0.00000 0.01767 0.01748 2.11005 A23 2.04181 -0.00294 0.00000 -0.02225 -0.02235 2.01946 A24 2.08957 -0.00346 0.00000 0.01190 0.01191 2.10148 A25 1.74867 -0.00589 0.00000 0.00585 0.00533 1.75400 A26 1.40332 0.00376 0.00000 -0.01177 -0.01164 1.39168 A27 1.77249 0.00162 0.00000 0.01409 0.01406 1.78656 A28 2.12232 -0.00364 0.00000 -0.01056 -0.01065 2.11168 A29 2.12677 0.00292 0.00000 0.01512 0.01509 2.14186 A30 2.00487 0.00082 0.00000 -0.00796 -0.00791 1.99696 D1 1.10773 -0.00457 0.00000 -0.02971 -0.03022 1.07751 D2 -1.59704 -0.00681 0.00000 -0.01507 -0.01542 -1.61246 D3 3.02125 -0.00350 0.00000 0.00676 0.00659 3.02784 D4 0.31647 -0.00574 0.00000 0.02139 0.02138 0.33786 D5 -0.38685 -0.00282 0.00000 -0.01513 -0.01529 -0.40214 D6 -3.09162 -0.00505 0.00000 -0.00050 -0.00050 -3.09211 D7 0.15794 -0.00215 0.00000 0.03079 0.03073 0.18867 D8 -1.94752 0.00062 0.00000 0.04337 0.04339 -1.90413 D9 2.35249 -0.00063 0.00000 0.05462 0.05472 2.40721 D10 -2.02522 -0.00166 0.00000 0.00897 0.00872 -2.01650 D11 2.15251 0.00112 0.00000 0.02155 0.02138 2.17389 D12 0.16933 -0.00013 0.00000 0.03281 0.03270 0.20204 D13 2.27555 -0.00274 0.00000 0.02262 0.02255 2.29810 D14 0.17009 0.00003 0.00000 0.03520 0.03521 0.20530 D15 -1.81308 -0.00122 0.00000 0.04645 0.04654 -1.76655 D16 -1.32245 -0.00067 0.00000 -0.00272 -0.00289 -1.32534 D17 3.13163 -0.00678 0.00000 -0.00825 -0.00819 3.12343 D18 0.60861 0.00050 0.00000 0.02358 0.02336 0.63198 D19 1.40160 0.00054 0.00000 -0.00739 -0.00759 1.39401 D20 -0.42751 -0.00557 0.00000 -0.01292 -0.01290 -0.44041 D21 -2.95052 0.00171 0.00000 0.01890 0.01866 -2.93186 D22 0.19918 -0.00028 0.00000 0.04291 0.04261 0.24178 D23 2.33043 0.00035 0.00000 0.06065 0.06057 2.39100 D24 -1.92169 -0.00015 0.00000 0.05624 0.05614 -1.86555 D25 2.31523 -0.00039 0.00000 0.04964 0.04936 2.36460 D26 -1.83670 0.00024 0.00000 0.06738 0.06732 -1.76938 D27 0.19437 -0.00026 0.00000 0.06297 0.06290 0.25727 D28 -1.92312 -0.00093 0.00000 0.04927 0.04913 -1.87398 D29 0.20813 -0.00029 0.00000 0.06701 0.06709 0.27523 D30 2.23920 -0.00080 0.00000 0.06260 0.06266 2.30187 D31 1.06235 0.00174 0.00000 -0.04608 -0.04635 1.01600 D32 -1.71553 0.00040 0.00000 -0.06996 -0.06991 -1.78544 D33 -0.85588 0.00050 0.00000 -0.09092 -0.09108 -0.94696 D34 2.64943 -0.00084 0.00000 -0.11481 -0.11464 2.53479 D35 2.95942 0.00661 0.00000 -0.05536 -0.05565 2.90376 D36 0.18154 0.00526 0.00000 -0.07925 -0.07921 0.10233 D37 -1.18184 0.00294 0.00000 0.00043 0.00047 -1.18137 D38 0.30059 0.00337 0.00000 -0.01128 -0.01140 0.28918 D39 -3.11164 0.00397 0.00000 -0.02791 -0.02799 -3.13962 D40 1.58608 0.00451 0.00000 0.01793 0.01812 1.60420 D41 3.06851 0.00494 0.00000 0.00622 0.00624 3.07475 D42 -0.34372 0.00554 0.00000 -0.01041 -0.01034 -0.35406 Item Value Threshold Converged? Maximum Force 0.028541 0.000450 NO RMS Force 0.005490 0.000300 NO Maximum Displacement 0.160279 0.001800 NO RMS Displacement 0.038492 0.001200 NO Predicted change in Energy= 4.352272D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716575 -1.607925 1.979499 2 6 0 1.375242 -0.901378 1.037748 3 6 0 0.839060 0.314474 0.503194 4 6 0 -0.580606 -0.346868 -0.730133 5 6 0 -0.793896 -1.736108 -0.412312 6 6 0 -1.157988 -2.114134 0.829279 7 1 0 1.055229 -2.570762 2.314641 8 1 0 2.077597 -1.395375 0.367352 9 1 0 -0.336977 -2.455952 -1.099076 10 1 0 -1.549512 -1.404246 1.529389 11 1 0 -1.322945 -3.141000 1.098738 12 1 0 -0.011251 -1.152374 2.619839 13 1 0 1.407628 0.852791 -0.233847 14 1 0 0.301807 0.941301 1.194628 15 1 0 -1.382302 0.337797 -0.510569 16 1 0 -0.079137 -0.140275 -1.659862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349053 0.000000 3 C 2.426952 1.432318 0.000000 4 C 3.258075 2.694110 1.993470 0.000000 5 C 2.831734 2.739454 2.776614 1.441004 0.000000 6 C 2.256822 2.816290 3.161119 2.426596 1.347967 7 H 1.074273 2.125960 3.413599 4.110026 3.398851 8 H 2.120513 1.089388 2.115658 3.061027 2.994903 9 H 3.362551 3.148716 3.409632 2.154926 1.094803 10 H 2.319318 3.008118 3.116465 2.676241 2.109808 11 H 2.699204 3.507112 4.119374 3.420966 2.129997 12 H 1.071118 2.118578 2.711985 3.492180 3.185470 13 H 3.381062 2.166821 1.075307 2.374565 3.403081 14 H 2.699372 2.138303 1.076864 2.478455 3.309282 15 H 3.793621 3.396600 2.441866 1.076889 2.157999 16 H 4.004011 3.157784 2.393469 1.076359 2.148010 6 7 8 9 10 6 C 0.000000 7 H 2.704282 0.000000 8 H 3.346491 2.493733 0.000000 9 H 2.123547 3.688480 3.017516 0.000000 10 H 1.071161 2.960077 3.808717 3.079798 0.000000 11 H 1.074371 2.731173 3.891763 2.504359 1.803637 12 H 2.333687 1.800653 3.081563 3.954205 1.902306 13 H 4.063899 4.282488 2.421683 3.839277 4.116783 14 H 3.405902 3.762534 3.049241 4.148548 3.006833 15 H 2.803120 4.731077 3.968064 3.040407 2.687770 16 H 3.354976 4.794865 3.215023 2.396523 3.732418 11 12 13 14 15 11 H 0.000000 12 H 2.826468 0.000000 13 H 5.018185 3.765293 0.000000 14 H 4.394792 2.552001 1.808650 0.000000 15 H 3.833461 3.728250 2.850526 2.471465 0.000000 16 H 4.261606 4.398272 2.286956 3.076206 1.802128 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 -1.266861 1.097536 0.071477 2 6 0 -1.340469 -0.148736 -0.439731 3 6 0 -0.865891 -1.286048 0.290222 4 6 0 1.111639 -1.128963 0.093698 5 6 0 1.376600 0.198523 -0.400335 6 6 0 0.971854 1.285984 0.285687 7 1 0 -1.523256 1.968410 -0.502894 8 1 0 -1.356260 -0.303241 -1.517991 9 1 0 1.605742 0.270776 -1.468449 10 1 0 0.686984 1.213798 1.315747 11 1 0 1.152039 2.288485 -0.056069 12 1 0 -1.205018 1.271363 1.126584 13 1 0 -0.960669 -2.262311 -0.150474 14 1 0 -1.016924 -1.263318 1.356199 15 1 0 1.438801 -1.357136 1.093994 16 1 0 1.257331 -1.936599 -0.602754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4882561 3.8248979 2.4124165 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 229.1221533311 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= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999569 0.002149 0.001073 -0.029264 Ang= 3.37 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=4724520. 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) = -231.604082269 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0020 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 0.031999647 0.009779456 0.010326591 2 6 0.001077905 -0.004945389 -0.000629036 3 6 -0.032058821 -0.014742211 -0.024710309 4 6 0.030924865 0.013050493 0.024463414 5 6 -0.000057662 -0.006711812 0.000480607 6 6 -0.024483837 -0.006934462 -0.025948785 7 1 -0.000229853 -0.001080768 -0.004853428 8 1 -0.000938094 0.000163437 0.013898946 9 1 -0.009758080 0.004511958 0.010392765 10 1 -0.008011134 0.000405415 -0.006963034 11 1 0.006259885 -0.000601871 -0.000853008 12 1 0.007286311 0.004856629 0.002812313 13 1 0.005564993 0.001745778 0.006464495 14 1 -0.000845298 0.001467300 -0.001980687 15 1 0.001731140 0.000751968 0.001726944 16 1 -0.008461968 -0.001715921 -0.004627789 ------------------------------------------------------------------- Cartesian Forces: Max 0.032058821 RMS 0.012131660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033218884 RMS 0.006168210 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 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 --- -0.23873 -0.00073 0.00822 0.01414 0.02149 Eigenvalues --- 0.03533 0.03804 0.04896 0.05253 0.05631 Eigenvalues --- 0.05769 0.05901 0.06340 0.06443 0.06819 Eigenvalues --- 0.07634 0.07905 0.08080 0.08280 0.08927 Eigenvalues --- 0.09364 0.09884 0.14910 0.15322 0.16686 Eigenvalues --- 0.18310 0.19518 0.31213 0.34770 0.37100 Eigenvalues --- 0.37222 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37239 0.37245 0.37297 0.44467 Eigenvalues --- 0.47375 1.609321000.000001000.000001000.00000 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 R2 D41 D18 D38 1 0.58611 -0.35416 -0.21423 -0.19568 -0.19503 D34 D33 D5 A10 D40 1 0.17838 0.16828 0.15799 -0.15670 -0.15612 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03363 0.09908 -0.04529 -0.23873 2 R2 -0.60268 -0.35416 0.00773 -0.00073 3 R3 0.00005 0.00008 0.02040 0.00822 4 R4 0.00001 0.01167 -0.00556 0.01414 5 R5 -0.02912 -0.11409 0.00408 0.02149 6 R6 0.00024 0.07587 0.00450 0.03533 7 R7 0.57891 0.58611 0.01006 0.03804 8 R8 0.00006 -0.00160 -0.00110 0.04896 9 R9 0.00008 -0.00159 0.00167 0.05253 10 R10 -0.03435 -0.10157 0.00325 0.05631 11 R11 0.00008 -0.00260 -0.01040 0.05769 12 R12 0.00008 -0.00267 0.00311 0.05901 13 R13 0.02947 0.10815 -0.00702 0.06340 14 R14 0.00030 0.11546 0.00018 0.06443 15 R15 0.00001 0.01320 -0.00322 0.06819 16 R16 0.00005 0.00087 -0.00232 0.07634 17 A1 0.12375 0.03669 -0.00295 0.07905 18 A2 -0.02539 -0.01016 -0.00158 0.08080 19 A3 0.02548 0.04350 0.00652 0.08280 20 A4 0.00893 -0.09625 -0.00083 0.08927 21 A5 -0.05159 -0.04840 0.00102 0.09364 22 A6 -0.02465 -0.00342 0.00425 0.09884 23 A7 -0.00991 0.00652 -0.00117 0.14910 24 A8 0.01006 0.04990 0.00013 0.15322 25 A9 -0.00108 -0.03155 -0.00201 0.16686 26 A10 -0.12127 -0.15670 -0.00026 0.18310 27 A11 0.03113 0.09949 -0.00028 0.19518 28 A12 0.00112 0.00749 -0.01116 0.31213 29 A13 -0.01735 -0.02944 -0.00001 0.34770 30 A14 0.04540 -0.03070 -0.00104 0.37100 31 A15 0.02946 0.03279 -0.00038 0.37222 32 A16 -0.09908 -0.10089 0.00006 0.37229 33 A17 0.04246 -0.05753 -0.00001 0.37230 34 A18 -0.02904 -0.03900 -0.00003 0.37230 35 A19 0.00178 0.01149 0.00003 0.37230 36 A20 0.03052 0.08663 0.00033 0.37232 37 A21 0.02922 0.03881 -0.00047 0.37239 38 A22 0.01596 -0.00716 -0.00080 0.37245 39 A23 -0.01312 -0.02024 0.00030 0.37297 40 A24 -0.00329 0.02278 0.00821 0.44467 41 A25 0.10443 0.02759 -0.01121 0.47375 42 A26 -0.05209 -0.06959 0.00746 1.60932 43 A27 0.02473 -0.06913 0.000001000.00000 44 A28 0.03617 0.05882 0.000001000.00000 45 A29 -0.03679 -0.02956 0.000001000.00000 46 A30 -0.02176 0.00284 0.000001000.00000 47 D1 0.05509 0.12799 0.000001000.00000 48 D2 0.05773 0.07072 0.000001000.00000 49 D3 0.14767 0.02976 0.000001000.00000 50 D4 0.15031 -0.02751 0.000001000.00000 51 D5 0.03814 0.15799 0.000001000.00000 52 D6 0.04079 0.10072 0.000001000.00000 53 D7 0.01569 0.05641 0.000001000.00000 54 D8 -0.00489 0.00673 0.000001000.00000 55 D9 0.02847 0.00787 0.000001000.00000 56 D10 -0.01000 0.08889 0.000001000.00000 57 D11 -0.03058 0.03921 0.000001000.00000 58 D12 0.00277 0.04035 0.000001000.00000 59 D13 0.02512 0.09257 0.000001000.00000 60 D14 0.00454 0.04289 0.000001000.00000 61 D15 0.03789 0.04402 0.000001000.00000 62 D16 0.06564 -0.06492 0.000001000.00000 63 D17 0.15124 0.03174 0.000001000.00000 64 D18 0.04522 -0.19568 0.000001000.00000 65 D19 0.06606 0.00744 0.000001000.00000 66 D20 0.15166 0.10410 0.000001000.00000 67 D21 0.04563 -0.12333 0.000001000.00000 68 D22 -0.00336 0.00917 0.000001000.00000 69 D23 -0.02340 -0.04953 0.000001000.00000 70 D24 0.00965 -0.03455 0.000001000.00000 71 D25 -0.00963 0.06159 0.000001000.00000 72 D26 -0.02967 0.00289 0.000001000.00000 73 D27 0.00337 0.01787 0.000001000.00000 74 D28 0.02756 0.07864 0.000001000.00000 75 D29 0.00752 0.01993 0.000001000.00000 76 D30 0.04057 0.03492 0.000001000.00000 77 D31 -0.06695 0.03392 0.000001000.00000 78 D32 -0.06460 0.04402 0.000001000.00000 79 D33 -0.05331 0.16828 0.000001000.00000 80 D34 -0.05095 0.17838 0.000001000.00000 81 D35 -0.14913 -0.03454 0.000001000.00000 82 D36 -0.14677 -0.02444 0.000001000.00000 83 D37 -0.04433 -0.13691 0.000001000.00000 84 D38 -0.03980 -0.19503 0.000001000.00000 85 D39 -0.13922 -0.05632 0.000001000.00000 86 D40 -0.04844 -0.15612 0.000001000.00000 87 D41 -0.04391 -0.21423 0.000001000.00000 88 D42 -0.14333 -0.07552 0.000001000.00000 RFO step: Lambda0=8.302476645D-03 Lambda=-2.30723703D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.05409881 RMS(Int)= 0.00492933 Iteration 2 RMS(Cart)= 0.00654444 RMS(Int)= 0.00120343 Iteration 3 RMS(Cart)= 0.00001251 RMS(Int)= 0.00120342 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54934 -0.01485 0.00000 -0.01764 -0.01788 2.53146 R2 4.26477 0.03322 0.00000 0.24437 0.24423 4.50901 R3 2.03008 -0.00062 0.00000 -0.00043 -0.00043 2.02965 R4 2.02412 -0.00120 0.00000 0.00074 0.00074 2.02486 R5 2.70669 0.00396 0.00000 0.00358 0.00395 2.71064 R6 2.05864 -0.00923 0.00000 -0.00202 -0.00202 2.05662 R7 3.76711 -0.02402 0.00000 -0.01773 -0.01777 3.74935 R8 2.03204 -0.00061 0.00000 -0.00061 -0.00061 2.03142 R9 2.03498 0.00000 0.00000 0.00012 0.00012 2.03509 R10 2.72310 0.00264 0.00000 0.00683 0.00662 2.72972 R11 2.03503 -0.00046 0.00000 -0.00008 -0.00008 2.03494 R12 2.03402 -0.00027 0.00000 -0.00129 -0.00129 2.03273 R13 2.54729 -0.01618 0.00000 -0.02061 -0.02025 2.52704 R14 2.06888 -0.01356 0.00000 -0.00369 -0.00369 2.06519 R15 2.02420 -0.00135 0.00000 0.00298 0.00298 2.02718 R16 2.03027 -0.00060 0.00000 -0.00197 -0.00197 2.02830 A1 1.73882 -0.00405 0.00000 -0.04892 -0.04925 1.68957 A2 2.13326 -0.00096 0.00000 -0.01903 -0.02133 2.11193 A3 2.12509 -0.00145 0.00000 0.03768 0.03204 2.15713 A4 1.79242 0.00365 0.00000 0.00324 0.00239 1.79480 A5 1.40572 0.00275 0.00000 -0.08224 -0.07940 1.32632 A6 1.99203 0.00192 0.00000 0.01859 0.01601 2.00805 A7 2.12039 -0.00073 0.00000 0.03081 0.03058 2.15097 A8 2.10236 -0.00466 0.00000 -0.00313 -0.00531 2.09704 A9 1.97862 0.00555 0.00000 0.00636 0.00496 1.98358 A10 1.78838 0.00757 0.00000 -0.00467 -0.00449 1.78390 A11 2.07468 -0.00422 0.00000 0.01527 0.01441 2.08909 A12 2.02778 0.00037 0.00000 -0.01603 -0.01619 2.01160 A13 1.68965 0.00245 0.00000 0.03713 0.03758 1.72723 A14 1.80807 -0.00356 0.00000 -0.04239 -0.04371 1.76436 A15 1.99598 -0.00041 0.00000 0.00767 0.00828 2.00427 A16 1.86376 0.00445 0.00000 -0.00297 -0.00406 1.85970 A17 1.76512 -0.00239 0.00000 -0.03874 -0.03875 1.72637 A18 1.71018 0.00361 0.00000 0.03958 0.03980 1.74998 A19 2.04630 0.00004 0.00000 -0.01207 -0.01299 2.03330 A20 2.03142 -0.00335 0.00000 0.00702 0.00746 2.03888 A21 1.98332 -0.00062 0.00000 0.00796 0.00841 1.99173 A22 2.11005 -0.00018 0.00000 0.01879 0.01727 2.12732 A23 2.01946 0.00298 0.00000 -0.00950 -0.00878 2.01068 A24 2.10148 -0.00288 0.00000 -0.00681 -0.00610 2.09539 A25 1.75400 -0.00306 0.00000 -0.05767 -0.05825 1.69576 A26 1.39168 0.00403 0.00000 -0.04483 -0.04381 1.34787 A27 1.78656 0.00129 0.00000 -0.02482 -0.02511 1.76144 A28 2.11168 -0.00330 0.00000 0.01798 0.01378 2.12546 A29 2.14186 0.00096 0.00000 -0.00121 -0.00457 2.13729 A30 1.99696 0.00175 0.00000 0.01987 0.01719 2.01414 D1 1.07751 -0.00473 0.00000 -0.01883 -0.01899 1.05852 D2 -1.61246 -0.00651 0.00000 -0.10927 -0.10924 -1.72171 D3 3.02784 -0.00357 0.00000 -0.05952 -0.05933 2.96851 D4 0.33786 -0.00536 0.00000 -0.14996 -0.14958 0.18828 D5 -0.40214 -0.00536 0.00000 0.10371 0.10489 -0.29724 D6 -3.09211 -0.00714 0.00000 0.01327 0.01464 -3.07747 D7 0.18867 -0.00172 0.00000 0.07120 0.06996 0.25863 D8 -1.90413 0.00091 0.00000 0.05184 0.05004 -1.85409 D9 2.40721 -0.00141 0.00000 0.03606 0.03497 2.44217 D10 -2.01650 -0.00041 0.00000 0.11055 0.11085 -1.90564 D11 2.17389 0.00222 0.00000 0.09119 0.09094 2.26482 D12 0.20204 -0.00010 0.00000 0.07541 0.07587 0.27790 D13 2.29810 -0.00255 0.00000 0.10605 0.10717 2.40527 D14 0.20530 0.00007 0.00000 0.08669 0.08725 0.29255 D15 -1.76655 -0.00225 0.00000 0.07091 0.07218 -1.69437 D16 -1.32534 0.00012 0.00000 -0.07295 -0.07198 -1.39733 D17 3.12343 -0.00600 0.00000 -0.12044 -0.12031 3.00312 D18 0.63198 0.00071 0.00000 -0.13365 -0.13310 0.49888 D19 1.39401 -0.00054 0.00000 0.00876 0.00999 1.40399 D20 -0.44041 -0.00666 0.00000 -0.03873 -0.03834 -0.47875 D21 -2.93186 0.00005 0.00000 -0.05194 -0.05112 -2.98299 D22 0.24178 0.00053 0.00000 0.06679 0.06787 0.30966 D23 2.39100 0.00134 0.00000 0.03293 0.03372 2.42472 D24 -1.86555 0.00112 0.00000 0.04289 0.04323 -1.82231 D25 2.36460 -0.00104 0.00000 0.09407 0.09494 2.45954 D26 -1.76938 -0.00023 0.00000 0.06021 0.06079 -1.70859 D27 0.25727 -0.00045 0.00000 0.07017 0.07030 0.32757 D28 -1.87398 -0.00158 0.00000 0.10363 0.10389 -1.77009 D29 0.27523 -0.00078 0.00000 0.06977 0.06974 0.34497 D30 2.30187 -0.00099 0.00000 0.07973 0.07925 2.38112 D31 1.01600 0.00108 0.00000 0.01614 0.01597 1.03197 D32 -1.78544 0.00189 0.00000 0.00997 0.00985 -1.77559 D33 -0.94696 0.00100 0.00000 0.07300 0.07309 -0.87387 D34 2.53479 0.00181 0.00000 0.06683 0.06697 2.60176 D35 2.90376 0.00662 0.00000 0.06577 0.06578 2.96955 D36 0.10233 0.00743 0.00000 0.05960 0.05966 0.16198 D37 -1.18137 0.00431 0.00000 -0.05792 -0.05743 -1.23880 D38 0.28918 0.00683 0.00000 -0.14200 -0.14254 0.14664 D39 -3.13962 0.00457 0.00000 0.01867 0.01879 -3.12083 D40 1.60420 0.00462 0.00000 -0.05165 -0.05122 1.55297 D41 3.07475 0.00714 0.00000 -0.13573 -0.13633 2.93841 D42 -0.35406 0.00488 0.00000 0.02494 0.02500 -0.32906 Item Value Threshold Converged? Maximum Force 0.033219 0.000450 NO RMS Force 0.006168 0.000300 NO Maximum Displacement 0.174717 0.001800 NO RMS Displacement 0.055990 0.001200 NO Predicted change in Energy=-9.797491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783518 -1.612279 1.997519 2 6 0 1.370627 -0.897897 1.028256 3 6 0 0.818081 0.316750 0.502083 4 6 0 -0.555966 -0.359270 -0.759471 5 6 0 -0.805243 -1.735374 -0.397809 6 6 0 -1.238672 -2.078328 0.819877 7 1 0 1.140131 -2.591808 2.256215 8 1 0 2.102595 -1.364785 0.372000 9 1 0 -0.322568 -2.479204 -1.036606 10 1 0 -1.546396 -1.343088 1.537857 11 1 0 -1.409036 -3.099163 1.104317 12 1 0 0.015841 -1.225332 2.637112 13 1 0 1.395365 0.911843 -0.182165 14 1 0 0.209351 0.880044 1.189044 15 1 0 -1.341857 0.344358 -0.542961 16 1 0 -0.057247 -0.186501 -1.696759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339593 0.000000 3 C 2.441041 1.434411 0.000000 4 C 3.311381 2.682881 1.984068 0.000000 5 C 2.876962 2.733028 2.766984 1.444507 0.000000 6 C 2.386063 2.871461 3.172953 2.432198 1.337250 7 H 1.074046 2.104839 3.411805 4.117686 3.400265 8 H 2.107968 1.088317 2.120014 3.059286 3.030753 9 H 3.343785 3.103401 3.389101 2.150674 1.092849 10 H 2.390032 2.994481 3.068981 2.688227 2.109502 11 H 2.795698 3.546532 4.122039 3.421761 2.116807 12 H 1.071511 2.128633 2.753172 3.551592 3.185133 13 H 3.390660 2.177359 1.074983 2.399314 3.449194 14 H 2.682345 2.129668 1.076925 2.432760 3.223029 15 H 3.847036 3.371868 2.399627 1.076845 2.152745 16 H 4.048138 3.157629 2.419580 1.075676 2.155406 6 7 8 9 10 6 C 0.000000 7 H 2.825851 0.000000 8 H 3.445839 2.445852 0.000000 9 H 2.108667 3.604835 3.017866 0.000000 10 H 1.072738 3.048404 3.830774 3.068611 0.000000 11 H 1.073329 2.842980 3.984459 2.479579 1.814008 12 H 2.367225 1.810074 3.082973 3.896527 1.913849 13 H 4.108937 4.276262 2.447511 3.896224 4.086215 14 H 3.314366 3.749528 3.048145 4.064603 2.854231 15 H 2.781615 4.755704 3.952540 3.042226 2.686840 16 H 3.362772 4.779668 3.214503 2.400559 3.744062 11 12 13 14 15 11 H 0.000000 12 H 2.809089 0.000000 13 H 5.060423 3.797227 0.000000 14 H 4.296562 2.562607 1.813244 0.000000 15 H 3.817837 3.797386 2.818617 2.386011 0.000000 16 H 4.261099 4.457236 2.368636 3.088115 1.806457 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 -1.354270 1.068152 0.047188 2 6 0 -1.337724 -0.187578 -0.419051 3 6 0 -0.818249 -1.296749 0.327555 4 6 0 1.137133 -1.113166 0.045944 5 6 0 1.361905 0.238326 -0.411818 6 6 0 1.004935 1.300085 0.318576 7 1 0 -1.602919 1.893146 -0.594009 8 1 0 -1.403858 -0.374279 -1.489192 9 1 0 1.527260 0.344091 -1.486896 10 1 0 0.658660 1.200164 1.328960 11 1 0 1.150585 2.307920 -0.020673 12 1 0 -1.235593 1.317816 1.082427 13 1 0 -0.947921 -2.296814 -0.044793 14 1 0 -0.883264 -1.200734 1.398219 15 1 0 1.471755 -1.344671 1.042954 16 1 0 1.302905 -1.901064 -0.667369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4837892 3.7349930 2.3834540 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 228.4185003668 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= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.002131 -0.006317 -0.011482 Ang= 1.52 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=4724490. 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) = -231.611944145 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0020 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 0.026160984 0.005735787 0.003115015 2 6 0.009147201 -0.007205851 0.004007437 3 6 -0.043218873 -0.016175546 -0.030617526 4 6 0.035597333 0.022280113 0.033648633 5 6 0.001753624 -0.009640130 0.000065911 6 6 -0.017355201 -0.006120796 -0.021009989 7 1 -0.000025006 0.000136041 -0.001034342 8 1 -0.001418401 0.000198998 0.012123814 9 1 -0.013472199 0.003321923 0.006598242 10 1 -0.010740815 -0.000509348 -0.008480802 11 1 0.004986817 -0.000610750 0.000386581 12 1 0.008461247 0.005307285 0.002480113 13 1 0.004842851 0.000829869 0.005821157 14 1 0.002590230 0.004097360 -0.000678942 15 1 -0.000437997 -0.000233510 -0.002716288 16 1 -0.006871794 -0.001411445 -0.003709014 ------------------------------------------------------------------- Cartesian Forces: Max 0.043218873 RMS 0.013365955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031179712 RMS 0.006407575 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 19 20 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 --- -0.19998 0.00135 0.01292 0.01570 0.02095 Eigenvalues --- 0.03317 0.03758 0.04962 0.05137 0.05598 Eigenvalues --- 0.05681 0.05958 0.06275 0.06541 0.06967 Eigenvalues --- 0.07731 0.07954 0.08016 0.08268 0.08983 Eigenvalues --- 0.09184 0.09827 0.15006 0.15194 0.16860 Eigenvalues --- 0.18260 0.19551 0.31469 0.34745 0.37165 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37235 0.37241 0.37254 0.37302 0.44917 Eigenvalues --- 0.47764 1.628461000.000001000.000001000.00000 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 R2 D34 A10 D18 1 0.62102 -0.42683 0.16442 -0.16142 -0.15500 D40 D41 D21 D1 D33 1 -0.15349 -0.14962 -0.13626 0.13134 0.13088 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03347 0.09996 -0.05430 -0.19998 2 R2 -0.61406 -0.42683 -0.00009 0.00135 3 R3 0.00012 -0.00007 0.00506 0.01292 4 R4 0.00005 0.00913 0.00504 0.01570 5 R5 -0.03023 -0.11279 0.00083 0.02095 6 R6 0.00055 0.06970 0.00305 0.03317 7 R7 0.56015 0.62102 0.00838 0.03758 8 R8 0.00015 -0.00228 0.00080 0.04962 9 R9 0.00021 -0.00168 0.00096 0.05137 10 R10 -0.03482 -0.09951 0.00256 0.05598 11 R11 0.00021 -0.00370 -0.00820 0.05681 12 R12 0.00017 -0.00243 0.00701 0.05958 13 R13 0.02717 0.11111 0.00443 0.06275 14 R14 0.00068 0.10788 0.00442 0.06541 15 R15 0.00008 0.00964 -0.00128 0.06967 16 R16 0.00010 0.00187 0.00176 0.07731 17 A1 0.12674 0.05770 0.00018 0.07954 18 A2 -0.02081 -0.00748 0.00138 0.08016 19 A3 0.03518 0.02786 -0.00446 0.08268 20 A4 0.01313 -0.09114 0.00127 0.08983 21 A5 -0.06189 0.00060 -0.00119 0.09184 22 A6 -0.02429 -0.01670 0.00126 0.09827 23 A7 -0.01260 -0.02039 0.00107 0.15006 24 A8 0.01082 0.04525 -0.00080 0.15194 25 A9 0.00019 -0.02181 -0.00216 0.16860 26 A10 -0.11873 -0.16142 0.00043 0.18260 27 A11 0.03610 0.09734 0.00067 0.19551 28 A12 -0.00303 0.01510 -0.01057 0.31469 29 A13 -0.01713 -0.05719 0.00047 0.34745 30 A14 0.04164 -0.01509 -0.00027 0.37165 31 A15 0.02787 0.03379 -0.00081 0.37228 32 A16 -0.09204 -0.09548 -0.00024 0.37230 33 A17 0.03537 -0.05737 0.00004 0.37230 34 A18 -0.02810 -0.05786 -0.00016 0.37230 35 A19 0.00157 0.01864 -0.00028 0.37231 36 A20 0.03077 0.08338 -0.00138 0.37235 37 A21 0.02774 0.04094 0.00061 0.37241 38 A22 0.02064 -0.02193 -0.00187 0.37254 39 A23 -0.01556 -0.00644 0.00089 0.37302 40 A24 -0.00634 0.01694 0.01151 0.44917 41 A25 0.10797 0.05215 -0.00891 0.47764 42 A26 -0.05977 -0.02408 -0.00021 1.62846 43 A27 0.02617 -0.06294 0.000001000.00000 44 A28 0.04393 0.04689 0.000001000.00000 45 A29 -0.03131 -0.03198 0.000001000.00000 46 A30 -0.02190 -0.01008 0.000001000.00000 47 D1 0.04272 0.13134 0.000001000.00000 48 D2 0.04790 0.12488 0.000001000.00000 49 D3 0.13773 0.05729 0.000001000.00000 50 D4 0.14291 0.05083 0.000001000.00000 51 D5 0.03497 0.09353 0.000001000.00000 52 D6 0.04015 0.08707 0.000001000.00000 53 D7 0.02186 0.04588 0.000001000.00000 54 D8 -0.00218 0.00790 0.000001000.00000 55 D9 0.03129 0.01073 0.000001000.00000 56 D10 -0.00486 0.06050 0.000001000.00000 57 D11 -0.02889 0.02251 0.000001000.00000 58 D12 0.00457 0.02535 0.000001000.00000 59 D13 0.03147 0.06191 0.000001000.00000 60 D14 0.00743 0.02392 0.000001000.00000 61 D15 0.04090 0.02675 0.000001000.00000 62 D16 0.07209 -0.05102 0.000001000.00000 63 D17 0.15762 0.08685 0.000001000.00000 64 D18 0.05192 -0.15500 0.000001000.00000 65 D19 0.06944 -0.03228 0.000001000.00000 66 D20 0.15496 0.10559 0.000001000.00000 67 D21 0.04927 -0.13626 0.000001000.00000 68 D22 -0.00266 0.00252 0.000001000.00000 69 D23 -0.01871 -0.03694 0.000001000.00000 70 D24 0.01290 -0.02549 0.000001000.00000 71 D25 -0.00923 0.03323 0.000001000.00000 72 D26 -0.02528 -0.00624 0.000001000.00000 73 D27 0.00634 0.00522 0.000001000.00000 74 D28 0.02672 0.04733 0.000001000.00000 75 D29 0.01067 0.00786 0.000001000.00000 76 D30 0.04229 0.01932 0.000001000.00000 77 D31 -0.08010 0.00974 0.000001000.00000 78 D32 -0.07432 0.04327 0.000001000.00000 79 D33 -0.06589 0.13088 0.000001000.00000 80 D34 -0.06010 0.16442 0.000001000.00000 81 D35 -0.15931 -0.08143 0.000001000.00000 82 D36 -0.15353 -0.04790 0.000001000.00000 83 D37 -0.03465 -0.11355 0.000001000.00000 84 D38 -0.03894 -0.10969 0.000001000.00000 85 D39 -0.13286 -0.06220 0.000001000.00000 86 D40 -0.04206 -0.15349 0.000001000.00000 87 D41 -0.04635 -0.14962 0.000001000.00000 88 D42 -0.14027 -0.10213 0.000001000.00000 RFO step: Lambda0=1.379332312D-02 Lambda=-7.77390757D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04155345 RMS(Int)= 0.00176906 Iteration 2 RMS(Cart)= 0.00192876 RMS(Int)= 0.00072057 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00072057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53146 -0.01387 0.00000 0.00926 0.00926 2.54073 R2 4.50901 0.03118 0.00000 0.13280 0.13304 4.64205 R3 2.02965 -0.00038 0.00000 -0.00055 -0.00055 2.02910 R4 2.02486 -0.00267 0.00000 -0.00317 -0.00317 2.02169 R5 2.71064 0.00887 0.00000 -0.01800 -0.01786 2.69278 R6 2.05662 -0.00835 0.00000 -0.00411 -0.00411 2.05251 R7 3.74935 -0.03074 0.00000 0.19626 0.19595 3.94529 R8 2.03142 -0.00065 0.00000 -0.00325 -0.00325 2.02817 R9 2.03509 0.00025 0.00000 -0.00121 -0.00121 2.03388 R10 2.72972 0.00745 0.00000 -0.01350 -0.01373 2.71600 R11 2.03494 -0.00038 0.00000 -0.00317 -0.00317 2.03177 R12 2.03273 -0.00018 0.00000 -0.00323 -0.00323 2.02951 R13 2.52704 -0.01387 0.00000 0.01461 0.01473 2.54177 R14 2.06519 -0.01207 0.00000 -0.00177 -0.00177 2.06342 R15 2.02718 -0.00294 0.00000 -0.00286 -0.00286 2.02432 R16 2.02830 -0.00011 0.00000 0.00051 0.00051 2.02881 A1 1.68957 -0.00403 0.00000 -0.03057 -0.03065 1.65892 A2 2.11193 -0.00010 0.00000 -0.01871 -0.01926 2.09267 A3 2.15713 -0.00169 0.00000 0.02145 0.02117 2.17830 A4 1.79480 0.00437 0.00000 -0.01066 -0.01163 1.78318 A5 1.32632 0.00331 0.00000 0.00762 0.00838 1.33470 A6 2.00805 0.00140 0.00000 0.00231 0.00208 2.01013 A7 2.15097 -0.00264 0.00000 0.01462 0.01430 2.16527 A8 2.09704 -0.00398 0.00000 -0.01891 -0.01937 2.07768 A9 1.98358 0.00650 0.00000 0.01668 0.01668 2.00025 A10 1.78390 0.00854 0.00000 -0.04271 -0.04237 1.74153 A11 2.08909 -0.00501 0.00000 0.02741 0.02563 2.11472 A12 2.01160 0.00035 0.00000 0.01639 0.01361 2.02521 A13 1.72723 0.00076 0.00000 -0.01859 -0.01777 1.70946 A14 1.76436 -0.00068 0.00000 -0.04864 -0.04892 1.71544 A15 2.00427 -0.00079 0.00000 0.02371 0.02174 2.02601 A16 1.85970 0.00478 0.00000 -0.03384 -0.03464 1.82507 A17 1.72637 0.00060 0.00000 -0.06665 -0.06736 1.65900 A18 1.74998 0.00214 0.00000 -0.00023 0.00073 1.75071 A19 2.03330 -0.00037 0.00000 -0.00007 -0.00337 2.02993 A20 2.03888 -0.00365 0.00000 0.04115 0.04055 2.07943 A21 1.99173 -0.00112 0.00000 0.02699 0.02559 2.01732 A22 2.12732 -0.00266 0.00000 0.00283 0.00261 2.12993 A23 2.01068 0.00456 0.00000 0.00925 0.00908 2.01976 A24 2.09539 -0.00182 0.00000 -0.02177 -0.02187 2.07352 A25 1.69576 -0.00313 0.00000 -0.03113 -0.03146 1.66430 A26 1.34787 0.00542 0.00000 0.04362 0.04384 1.39170 A27 1.76144 0.00146 0.00000 -0.03821 -0.03864 1.72281 A28 2.12546 -0.00335 0.00000 0.00173 0.00213 2.12759 A29 2.13729 0.00179 0.00000 -0.00276 -0.00421 2.13308 A30 2.01414 0.00109 0.00000 0.00478 0.00527 2.01942 D1 1.05852 -0.00455 0.00000 0.05914 0.05915 1.11768 D2 -1.72171 -0.00541 0.00000 0.01414 0.01447 -1.70724 D3 2.96851 -0.00203 0.00000 0.01909 0.01932 2.98783 D4 0.18828 -0.00289 0.00000 -0.02591 -0.02536 0.16292 D5 -0.29724 -0.00592 0.00000 0.07047 0.07063 -0.22661 D6 -3.07747 -0.00678 0.00000 0.02547 0.02594 -3.05153 D7 0.25863 -0.00203 0.00000 0.02133 0.02119 0.27982 D8 -1.85409 0.00075 0.00000 0.01323 0.01341 -1.84068 D9 2.44217 -0.00074 0.00000 -0.00274 -0.00191 2.44026 D10 -1.90564 -0.00179 0.00000 0.05535 0.05489 -1.85076 D11 2.26482 0.00100 0.00000 0.04725 0.04710 2.31193 D12 0.27790 -0.00049 0.00000 0.03128 0.03178 0.30969 D13 2.40527 -0.00295 0.00000 0.05001 0.04959 2.45486 D14 0.29255 -0.00017 0.00000 0.04192 0.04181 0.33436 D15 -1.69437 -0.00166 0.00000 0.02594 0.02649 -1.66788 D16 -1.39733 -0.00073 0.00000 -0.06401 -0.06388 -1.46120 D17 3.00312 -0.00531 0.00000 -0.02400 -0.02344 2.97968 D18 0.49888 0.00349 0.00000 -0.13903 -0.13969 0.35919 D19 1.40399 -0.00175 0.00000 -0.02833 -0.02772 1.37627 D20 -0.47875 -0.00633 0.00000 0.01168 0.01272 -0.46603 D21 -2.98299 0.00246 0.00000 -0.10335 -0.10353 -3.08652 D22 0.30966 0.00055 0.00000 0.00194 0.00164 0.31129 D23 2.42472 0.00215 0.00000 -0.03991 -0.03893 2.38579 D24 -1.82231 0.00172 0.00000 -0.03037 -0.03000 -1.85231 D25 2.45954 -0.00174 0.00000 0.01060 0.01005 2.46959 D26 -1.70859 -0.00014 0.00000 -0.03125 -0.03052 -1.73911 D27 0.32757 -0.00057 0.00000 -0.02171 -0.02158 0.30599 D28 -1.77009 -0.00253 0.00000 0.01635 0.01537 -1.75472 D29 0.34497 -0.00094 0.00000 -0.02549 -0.02520 0.31977 D30 2.38112 -0.00137 0.00000 -0.01596 -0.01626 2.36486 D31 1.03197 0.00189 0.00000 0.05895 0.05887 1.09084 D32 -1.77559 0.00191 0.00000 0.09453 0.09475 -1.68084 D33 -0.87387 -0.00168 0.00000 0.16163 0.16181 -0.71206 D34 2.60176 -0.00166 0.00000 0.19721 0.19769 2.79945 D35 2.96955 0.00579 0.00000 0.05756 0.05672 3.02626 D36 0.16198 0.00581 0.00000 0.09314 0.09260 0.25459 D37 -1.23880 0.00398 0.00000 -0.07055 -0.07066 -1.30946 D38 0.14664 0.00841 0.00000 -0.03810 -0.03828 0.10836 D39 -3.12083 0.00380 0.00000 -0.00048 -0.00061 -3.12144 D40 1.55297 0.00512 0.00000 -0.10177 -0.10168 1.45130 D41 2.93841 0.00956 0.00000 -0.06932 -0.06929 2.86912 D42 -0.32906 0.00495 0.00000 -0.03170 -0.03163 -0.36069 Item Value Threshold Converged? Maximum Force 0.031180 0.000450 NO RMS Force 0.006408 0.000300 NO Maximum Displacement 0.167394 0.001800 NO RMS Displacement 0.041501 0.001200 NO Predicted change in Energy= 2.721385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808262 -1.607777 2.013236 2 6 0 1.369099 -0.900861 1.016543 3 6 0 0.856946 0.336406 0.529333 4 6 0 -0.583684 -0.376120 -0.803196 5 6 0 -0.797783 -1.741319 -0.408154 6 6 0 -1.280653 -2.065800 0.804568 7 1 0 1.163619 -2.596717 2.233833 8 1 0 2.069408 -1.394644 0.349122 9 1 0 -0.233987 -2.490572 -0.967642 10 1 0 -1.619778 -1.321673 1.496515 11 1 0 -1.424652 -3.085123 1.109304 12 1 0 0.051304 -1.238553 2.672959 13 1 0 1.416826 0.934960 -0.163600 14 1 0 0.201665 0.871299 1.194825 15 1 0 -1.340647 0.328987 -0.510255 16 1 0 -0.097420 -0.172528 -1.738881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344494 0.000000 3 C 2.446260 1.424959 0.000000 4 C 3.374430 2.720325 2.087760 0.000000 5 C 2.908667 2.726080 2.816728 1.437243 0.000000 6 C 2.456467 2.902276 3.227333 2.434274 1.345045 7 H 1.073752 2.097604 3.406256 4.148212 3.399838 8 H 2.098855 1.086142 2.121102 3.066614 2.985705 9 H 3.278909 3.005671 3.379774 2.149474 1.091913 10 H 2.498846 3.056279 3.133502 2.693740 2.116493 11 H 2.825871 3.547485 4.153181 3.421050 2.121662 12 H 1.069835 2.143440 2.779333 3.637397 3.235271 13 H 3.402128 2.182947 1.073261 2.475895 3.482352 14 H 2.680219 2.129610 1.076282 2.482924 3.224006 15 H 3.838862 3.344602 2.431092 1.075167 2.142731 16 H 4.118080 3.205232 2.512891 1.073969 2.173120 6 7 8 9 10 6 C 0.000000 7 H 2.880822 0.000000 8 H 3.446852 2.411964 0.000000 9 H 2.101588 3.494855 2.870636 0.000000 10 H 1.071224 3.149074 3.864185 3.059218 0.000000 11 H 1.073601 2.863957 3.955256 2.466755 1.815973 12 H 2.439125 1.809609 3.081773 3.860430 2.045347 13 H 4.149495 4.276043 2.473015 3.886636 4.131506 14 H 3.313022 3.745934 3.055843 4.020974 2.866670 15 H 2.732647 4.728753 3.916363 3.063301 2.613373 16 H 3.384325 4.821761 3.247841 2.446792 3.755783 11 12 13 14 15 11 H 0.000000 12 H 2.834304 0.000000 13 H 5.084816 3.825556 0.000000 14 H 4.278491 2.580497 1.823729 0.000000 15 H 3.779705 3.811503 2.844473 2.362228 0.000000 16 H 4.284497 4.541240 2.449690 3.128204 1.818421 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 -1.370575 1.090049 0.044523 2 6 0 -1.334741 -0.170892 -0.420675 3 6 0 -0.888417 -1.289914 0.340306 4 6 0 1.170215 -1.130535 0.031482 5 6 0 1.363533 0.217409 -0.428236 6 6 0 1.060972 1.282156 0.335908 7 1 0 -1.583095 1.901878 -0.625337 8 1 0 -1.369829 -0.338393 -1.493249 9 1 0 1.418081 0.345554 -1.511230 10 1 0 0.754120 1.177369 1.356879 11 1 0 1.187170 2.290205 -0.011266 12 1 0 -1.262703 1.364902 1.072806 13 1 0 -1.015281 -2.292859 -0.020103 14 1 0 -0.894874 -1.166953 1.409522 15 1 0 1.435027 -1.327584 1.054727 16 1 0 1.325457 -1.943762 -0.652602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4544865 3.6085314 2.3366582 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 226.8293461199 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= 7.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000591 -0.001129 0.007660 Ang= 0.89 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=4724444. 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) = -231.604011904 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0023 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 0.018025154 0.001339898 -0.006974071 2 6 0.008465920 -0.004206938 0.009694022 3 6 -0.042977994 -0.020585070 -0.031532056 4 6 0.031813431 0.018456356 0.038317005 5 6 0.003681053 -0.006341343 0.005209527 6 6 -0.005683150 -0.005760131 -0.020856649 7 1 -0.000517845 -0.000119619 0.000234023 8 1 0.000533179 0.002103928 0.010522960 9 1 -0.015863706 0.003212071 0.001921767 10 1 -0.010571591 0.000908650 -0.006464437 11 1 0.004602431 0.000148388 0.000407417 12 1 0.006639042 0.007462614 0.002767046 13 1 0.004724743 0.000328507 0.004963579 14 1 0.004440796 0.004780454 0.000018876 15 1 -0.001717370 0.000369254 -0.005463837 16 1 -0.005594095 -0.002097020 -0.002765173 ------------------------------------------------------------------- Cartesian Forces: Max 0.042977994 RMS 0.012955569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030671841 RMS 0.005891314 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 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 --- -0.12117 0.00036 0.01187 0.01708 0.02121 Eigenvalues --- 0.03140 0.03398 0.04967 0.05128 0.05198 Eigenvalues --- 0.05519 0.05928 0.06177 0.06685 0.07043 Eigenvalues --- 0.07763 0.07969 0.08112 0.08275 0.08762 Eigenvalues --- 0.09083 0.09609 0.14588 0.15176 0.16776 Eigenvalues --- 0.18165 0.19322 0.31828 0.34835 0.37195 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37239 0.37250 0.37260 0.37305 0.45006 Eigenvalues --- 0.48052 1.657901000.000001000.000001000.00000 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: R2 R7 D35 D36 A10 1 0.61579 -0.53820 0.15946 0.14918 0.14546 D2 D17 D20 R5 R10 1 -0.14298 -0.13768 -0.11296 0.11270 0.10477 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03376 -0.08250 0.04731 -0.12117 2 R2 -0.61294 0.61579 0.00164 0.00036 3 R3 0.00012 -0.00017 -0.01029 0.01187 4 R4 -0.00001 -0.01051 0.00858 0.01708 5 R5 -0.03149 0.11270 -0.00172 0.02121 6 R6 0.00051 -0.06674 0.00029 0.03140 7 R7 0.56136 -0.53820 -0.00252 0.03398 8 R8 0.00010 0.00176 0.00058 0.04967 9 R9 0.00020 0.00169 -0.00266 0.05128 10 R10 -0.03508 0.10477 0.00637 0.05198 11 R11 0.00016 0.00280 0.00190 0.05519 12 R12 0.00013 0.00116 0.00051 0.05928 13 R13 0.02737 -0.08782 0.00073 0.06177 14 R14 0.00070 -0.09989 0.00029 0.06685 15 R15 0.00004 -0.01078 -0.00321 0.07043 16 R16 0.00011 -0.00119 -0.00066 0.07763 17 A1 0.12575 -0.09393 0.00035 0.07969 18 A2 -0.01813 -0.01188 -0.00313 0.08112 19 A3 0.03644 -0.00313 -0.00321 0.08275 20 A4 0.01575 0.09416 -0.00012 0.08762 21 A5 -0.06344 -0.01658 -0.00374 0.09083 22 A6 -0.02399 0.01702 0.00198 0.09609 23 A7 -0.01335 0.05568 0.00121 0.14588 24 A8 0.01036 -0.06712 -0.00199 0.15176 25 A9 0.00160 0.02147 -0.00129 0.16776 26 A10 -0.11815 0.14546 -0.00150 0.18165 27 A11 0.03230 -0.08132 0.00108 0.19322 28 A12 -0.00890 0.00014 -0.01357 0.31828 29 A13 -0.01624 0.05704 -0.00070 0.34835 30 A14 0.04009 -0.01946 -0.00145 0.37195 31 A15 0.02655 -0.01353 -0.00006 0.37228 32 A16 -0.09127 0.08223 0.00007 0.37230 33 A17 0.03233 0.01326 0.00010 0.37230 34 A18 -0.02626 0.07131 -0.00014 0.37230 35 A19 -0.00393 -0.02693 0.00018 0.37231 36 A20 0.02959 -0.05206 0.00021 0.37239 37 A21 0.02609 -0.01843 -0.00186 0.37250 38 A22 0.02032 0.04409 0.00088 0.37260 39 A23 -0.01513 0.00187 0.00014 0.37305 40 A24 -0.00663 -0.03945 0.00774 0.45006 41 A25 0.10858 -0.09340 -0.01617 0.48052 42 A26 -0.05958 0.04305 0.00068 1.65790 43 A27 0.02542 0.04452 0.000001000.00000 44 A28 0.04239 -0.04149 0.000001000.00000 45 A29 -0.02629 0.02886 0.000001000.00000 46 A30 -0.02263 0.01319 0.000001000.00000 47 D1 0.04328 -0.10173 0.000001000.00000 48 D2 0.04815 -0.14298 0.000001000.00000 49 D3 0.13616 -0.05248 0.000001000.00000 50 D4 0.14102 -0.09373 0.000001000.00000 51 D5 0.03606 -0.01663 0.000001000.00000 52 D6 0.04092 -0.05787 0.000001000.00000 53 D7 0.02275 -0.03336 0.000001000.00000 54 D8 -0.00357 -0.00562 0.000001000.00000 55 D9 0.02786 -0.01701 0.000001000.00000 56 D10 -0.00093 -0.01432 0.000001000.00000 57 D11 -0.02726 0.01342 0.000001000.00000 58 D12 0.00418 0.00204 0.000001000.00000 59 D13 0.03492 -0.01388 0.000001000.00000 60 D14 0.00860 0.01386 0.000001000.00000 61 D15 0.04003 0.00248 0.000001000.00000 62 D16 0.07201 0.00191 0.000001000.00000 63 D17 0.16043 -0.13768 0.000001000.00000 64 D18 0.05079 0.05924 0.000001000.00000 65 D19 0.06893 0.02663 0.000001000.00000 66 D20 0.15735 -0.11296 0.000001000.00000 67 D21 0.04771 0.08396 0.000001000.00000 68 D22 -0.00325 0.00213 0.000001000.00000 69 D23 -0.01854 -0.00180 0.000001000.00000 70 D24 0.01146 -0.00381 0.000001000.00000 71 D25 -0.00748 -0.02532 0.000001000.00000 72 D26 -0.02277 -0.02925 0.000001000.00000 73 D27 0.00723 -0.03125 0.000001000.00000 74 D28 0.02562 -0.03030 0.000001000.00000 75 D29 0.01033 -0.03423 0.000001000.00000 76 D30 0.04033 -0.03623 0.000001000.00000 77 D31 -0.07959 0.03895 0.000001000.00000 78 D32 -0.07340 0.02867 0.000001000.00000 79 D33 -0.06426 -0.01318 0.000001000.00000 80 D34 -0.05806 -0.02346 0.000001000.00000 81 D35 -0.16130 0.15946 0.000001000.00000 82 D36 -0.15510 0.14918 0.000001000.00000 83 D37 -0.03631 0.07055 0.000001000.00000 84 D38 -0.03972 0.06382 0.000001000.00000 85 D39 -0.13338 0.07225 0.000001000.00000 86 D40 -0.04417 0.09021 0.000001000.00000 87 D41 -0.04758 0.08348 0.000001000.00000 88 D42 -0.14124 0.09191 0.000001000.00000 RFO step: Lambda0=1.628065321D-02 Lambda=-1.05411391D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.03690507 RMS(Int)= 0.00701473 Iteration 2 RMS(Cart)= 0.00964028 RMS(Int)= 0.00073934 Iteration 3 RMS(Cart)= 0.00001758 RMS(Int)= 0.00073925 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54073 -0.01539 0.00000 0.00967 0.00948 2.55020 R2 4.64205 0.02163 0.00000 -0.26669 -0.26659 4.37546 R3 2.02910 -0.00001 0.00000 0.00025 0.00025 2.02935 R4 2.02169 -0.00042 0.00000 0.00233 0.00233 2.02403 R5 2.69278 0.00445 0.00000 -0.01287 -0.01244 2.68034 R6 2.05251 -0.00708 0.00000 0.00700 0.00700 2.05951 R7 3.94529 -0.03067 0.00000 0.01532 0.01501 3.96030 R8 2.02817 -0.00056 0.00000 0.00077 0.00077 2.02894 R9 2.03388 -0.00032 0.00000 -0.00017 -0.00017 2.03371 R10 2.71600 0.00231 0.00000 -0.01353 -0.01389 2.70211 R11 2.03177 -0.00004 0.00000 0.00015 0.00015 2.03192 R12 2.02951 -0.00052 0.00000 0.00175 0.00175 2.03126 R13 2.54177 -0.01747 0.00000 0.00763 0.00805 2.54981 R14 2.06342 -0.01138 0.00000 0.00905 0.00905 2.07246 R15 2.02432 -0.00020 0.00000 0.00159 0.00159 2.02591 R16 2.02881 -0.00064 0.00000 0.00047 0.00047 2.02929 A1 1.65892 -0.00337 0.00000 0.05169 0.05225 1.71116 A2 2.09267 0.00056 0.00000 0.02346 0.02244 2.11511 A3 2.17830 -0.00237 0.00000 -0.02886 -0.03240 2.14590 A4 1.78318 0.00413 0.00000 -0.01138 -0.01295 1.77022 A5 1.33470 0.00262 0.00000 0.04591 0.04827 1.38297 A6 2.01013 0.00157 0.00000 -0.00144 -0.00250 2.00763 A7 2.16527 -0.00316 0.00000 -0.03756 -0.03775 2.12751 A8 2.07768 -0.00203 0.00000 0.02087 0.01921 2.09689 A9 2.00025 0.00489 0.00000 -0.00251 -0.00315 1.99711 A10 1.74153 0.00872 0.00000 -0.00799 -0.00667 1.73486 A11 2.11472 -0.00456 0.00000 0.00437 0.00363 2.11835 A12 2.02521 0.00063 0.00000 0.00035 0.00052 2.02573 A13 1.70946 0.00108 0.00000 -0.02104 -0.02092 1.68854 A14 1.71544 -0.00071 0.00000 0.03385 0.03283 1.74827 A15 2.02601 -0.00077 0.00000 -0.00633 -0.00602 2.01999 A16 1.82507 0.00441 0.00000 0.00429 0.00371 1.82878 A17 1.65900 0.00164 0.00000 0.03245 0.03217 1.69118 A18 1.75071 0.00185 0.00000 -0.03110 -0.03124 1.71947 A19 2.02993 0.00107 0.00000 0.02333 0.02263 2.05256 A20 2.07943 -0.00428 0.00000 -0.01748 -0.01724 2.06219 A21 2.01732 -0.00132 0.00000 -0.00768 -0.00731 2.01000 A22 2.12993 -0.00343 0.00000 -0.01455 -0.01476 2.11517 A23 2.01976 0.00329 0.00000 0.00181 0.00194 2.02170 A24 2.07352 0.00047 0.00000 0.01400 0.01411 2.08763 A25 1.66430 -0.00141 0.00000 0.05581 0.05600 1.72030 A26 1.39170 0.00401 0.00000 0.00238 0.00256 1.39427 A27 1.72281 0.00116 0.00000 0.01485 0.01442 1.73722 A28 2.12759 -0.00338 0.00000 -0.00138 -0.00227 2.12532 A29 2.13308 0.00199 0.00000 -0.00094 -0.00282 2.13026 A30 2.01942 0.00105 0.00000 -0.00417 -0.00480 2.01461 D1 1.11768 -0.00528 0.00000 -0.01210 -0.01193 1.10575 D2 -1.70724 -0.00500 0.00000 0.06182 0.06213 -1.64511 D3 2.98783 -0.00235 0.00000 0.01326 0.01382 3.00165 D4 0.16292 -0.00207 0.00000 0.08718 0.08787 0.25079 D5 -0.22661 -0.00630 0.00000 -0.10594 -0.10489 -0.33151 D6 -3.05153 -0.00602 0.00000 -0.03202 -0.03083 -3.08236 D7 0.27982 -0.00220 0.00000 -0.01290 -0.01353 0.26629 D8 -1.84068 0.00102 0.00000 -0.00285 -0.00369 -1.84437 D9 2.44026 -0.00024 0.00000 0.00312 0.00276 2.44303 D10 -1.85076 -0.00274 0.00000 -0.05083 -0.05069 -1.90144 D11 2.31193 0.00048 0.00000 -0.04078 -0.04084 2.27108 D12 0.30969 -0.00078 0.00000 -0.03481 -0.03439 0.27529 D13 2.45486 -0.00401 0.00000 -0.05728 -0.05645 2.39841 D14 0.33436 -0.00080 0.00000 -0.04723 -0.04661 0.28775 D15 -1.66788 -0.00206 0.00000 -0.04127 -0.04016 -1.70804 D16 -1.46120 0.00138 0.00000 0.04221 0.04273 -1.41847 D17 2.97968 -0.00425 0.00000 0.07174 0.07146 3.05114 D18 0.35919 0.00554 0.00000 0.07698 0.07712 0.43632 D19 1.37627 0.00005 0.00000 -0.02458 -0.02329 1.35299 D20 -0.46603 -0.00557 0.00000 0.00495 0.00544 -0.46059 D21 -3.08652 0.00421 0.00000 0.01019 0.01110 -3.07541 D22 0.31129 -0.00050 0.00000 0.00738 0.00799 0.31928 D23 2.38579 0.00229 0.00000 0.04441 0.04485 2.43063 D24 -1.85231 0.00169 0.00000 0.03857 0.03868 -1.81362 D25 2.46959 -0.00251 0.00000 0.00341 0.00398 2.47357 D26 -1.73911 0.00027 0.00000 0.04044 0.04085 -1.69826 D27 0.30599 -0.00033 0.00000 0.03460 0.03468 0.34067 D28 -1.75472 -0.00322 0.00000 -0.00022 0.00006 -1.75466 D29 0.31977 -0.00044 0.00000 0.03681 0.03693 0.35670 D30 2.36486 -0.00104 0.00000 0.03098 0.03076 2.39562 D31 1.09084 0.00181 0.00000 -0.06664 -0.06660 1.02424 D32 -1.68084 0.00065 0.00000 -0.07359 -0.07363 -1.75447 D33 -0.71206 -0.00305 0.00000 -0.11632 -0.11633 -0.82839 D34 2.79945 -0.00421 0.00000 -0.12327 -0.12337 2.67609 D35 3.02626 0.00509 0.00000 -0.11098 -0.11080 2.91547 D36 0.25459 0.00393 0.00000 -0.11793 -0.11783 0.13675 D37 -1.30946 0.00406 0.00000 0.04305 0.04291 -1.26654 D38 0.10836 0.00792 0.00000 0.08020 0.08002 0.18838 D39 -3.12144 0.00311 0.00000 -0.01216 -0.01220 -3.13364 D40 1.45130 0.00579 0.00000 0.04749 0.04744 1.49874 D41 2.86912 0.00965 0.00000 0.08464 0.08455 2.95367 D42 -0.36069 0.00484 0.00000 -0.00773 -0.00767 -0.36836 Item Value Threshold Converged? Maximum Force 0.030672 0.000450 NO RMS Force 0.005891 0.000300 NO Maximum Displacement 0.153123 0.001800 NO RMS Displacement 0.041631 0.001200 NO Predicted change in Energy= 2.177972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753393 -1.616470 1.976568 2 6 0 1.372533 -0.900169 1.014928 3 6 0 0.853732 0.335044 0.549220 4 6 0 -0.586682 -0.382963 -0.793032 5 6 0 -0.794936 -1.744932 -0.410585 6 6 0 -1.208936 -2.066102 0.832826 7 1 0 1.082590 -2.606331 2.231583 8 1 0 2.059198 -1.389578 0.324467 9 1 0 -0.281482 -2.496861 -1.021910 10 1 0 -1.558435 -1.322214 1.521160 11 1 0 -1.362815 -3.084404 1.137026 12 1 0 0.031081 -1.193010 2.644503 13 1 0 1.393997 0.937868 -0.156101 14 1 0 0.222594 0.871888 1.235990 15 1 0 -1.356528 0.326598 -0.548057 16 1 0 -0.060778 -0.188399 -1.710077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349509 0.000000 3 C 2.419876 1.418376 0.000000 4 C 3.314819 2.715648 2.095703 0.000000 5 C 2.848215 2.728302 2.822346 1.429893 0.000000 6 C 2.315395 2.838405 3.178134 2.421481 1.349302 7 H 1.073884 2.115492 3.396235 4.108300 3.353828 8 H 2.118029 1.089847 2.116125 3.043478 2.968612 9 H 3.291949 3.071465 3.431741 2.148045 1.096700 10 H 2.374560 3.004158 3.083784 2.679922 2.119731 11 H 2.708874 3.502559 4.117187 3.409588 2.124093 12 H 1.071070 2.130907 2.720646 3.585311 3.212551 13 H 3.388701 2.179484 1.073667 2.464420 3.471831 14 H 2.649930 2.124009 1.076192 2.519228 3.254892 15 H 3.821127 3.375745 2.467658 1.075246 2.150703 16 H 4.036536 3.160166 2.492940 1.074896 2.156493 6 7 8 9 10 6 C 0.000000 7 H 2.738514 0.000000 8 H 3.375917 2.464010 0.000000 9 H 2.117963 3.529574 2.918491 0.000000 10 H 1.072065 3.021369 3.811021 3.078573 0.000000 11 H 1.073851 2.721509 3.904211 2.485054 1.814151 12 H 2.362648 1.809324 3.087793 3.903883 1.950680 13 H 4.095983 4.284782 2.467882 3.918446 4.078975 14 H 3.292963 3.718710 3.052575 4.086646 2.840329 15 H 2.766520 4.719933 3.920936 3.058134 2.653489 16 H 3.363093 4.763441 3.174350 2.418942 3.737567 11 12 13 14 15 11 H 0.000000 12 H 2.791560 0.000000 13 H 5.044885 3.773800 0.000000 14 H 4.263281 2.506868 1.820565 0.000000 15 H 3.804535 3.798303 2.844762 2.444134 0.000000 16 H 4.264756 4.469905 2.408255 3.143855 1.815071 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 -1.301911 1.088348 0.037395 2 6 0 -1.327375 -0.171770 -0.444922 3 6 0 -0.902555 -1.280161 0.331472 4 6 0 1.168032 -1.122369 0.049091 5 6 0 1.372854 0.216878 -0.408139 6 6 0 0.986753 1.275430 0.334162 7 1 0 -1.503727 1.930854 -0.597177 8 1 0 -1.321173 -0.346235 -1.520696 9 1 0 1.516217 0.336256 -1.488855 10 1 0 0.673079 1.165795 1.353432 11 1 0 1.127242 2.286638 0.001179 12 1 0 -1.253467 1.310680 1.084015 13 1 0 -1.002710 -2.286462 -0.029206 14 1 0 -0.958479 -1.158723 1.399327 15 1 0 1.454112 -1.353063 1.059582 16 1 0 1.294118 -1.923882 -0.655950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4924919 3.7160327 2.3910618 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 228.2434324719 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= 7.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.001122 0.007554 0.000292 Ang= -0.88 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=4724501. 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) = -231.598493464 A.U. after 13 cycles NFock= 13 Conv=0.72D-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 0.020680583 0.001239397 0.000949341 2 6 0.005965876 -0.000886153 0.002527792 3 6 -0.033287038 -0.017300709 -0.025941020 4 6 0.027908395 0.013073552 0.028526853 5 6 0.002584296 -0.003789431 -0.001069388 6 6 -0.011025480 -0.008518104 -0.018865322 7 1 -0.000124351 0.000110857 -0.001553628 8 1 -0.000872767 0.001677476 0.013585861 9 1 -0.013764116 0.005606548 0.007969293 10 1 -0.010711507 -0.000070449 -0.008280507 11 1 0.004015495 0.000035322 0.000251814 12 1 0.008424944 0.005421791 0.003405003 13 1 0.004634352 0.000042546 0.004749062 14 1 0.001912747 0.003984036 -0.001466908 15 1 0.000697787 0.000748162 -0.001053262 16 1 -0.007039214 -0.001374842 -0.003734983 ------------------------------------------------------------------- Cartesian Forces: Max 0.033287038 RMS 0.011000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026211944 RMS 0.005628862 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 19 20 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 --- -0.02611 -0.00184 0.01168 0.01769 0.02098 Eigenvalues --- 0.03483 0.03496 0.05008 0.05176 0.05644 Eigenvalues --- 0.05733 0.05843 0.06215 0.06546 0.06998 Eigenvalues --- 0.07788 0.07935 0.07994 0.08335 0.08898 Eigenvalues --- 0.09107 0.09610 0.14936 0.15033 0.16702 Eigenvalues --- 0.18153 0.19418 0.32036 0.34808 0.37123 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37238 0.37246 0.37297 0.37310 0.44925 Eigenvalues --- 0.48098 1.645811000.000001000.000001000.00000 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 R2 D34 D21 D2 1 0.53649 -0.46401 0.21850 -0.19629 0.19394 A5 D33 D17 D40 D18 1 0.16568 0.16365 0.16280 -0.12780 -0.12479 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03475 0.06379 -0.03265 -0.02611 2 R2 -0.60064 -0.46401 -0.00052 -0.00184 3 R3 0.00005 -0.00296 -0.00594 0.01168 4 R4 0.00001 0.00402 -0.00081 0.01769 5 R5 -0.02957 -0.11147 0.00214 0.02098 6 R6 0.00024 0.00696 0.01706 0.03483 7 R7 0.57939 0.53649 -0.00424 0.03496 8 R8 0.00004 -0.00768 -0.00321 0.05008 9 R9 0.00007 -0.00452 0.00501 0.05176 10 R10 -0.03565 -0.11226 -0.01433 0.05644 11 R11 0.00006 -0.00656 0.01507 0.05733 12 R12 0.00006 -0.00610 -0.00625 0.05843 13 R13 0.02959 0.05528 0.00474 0.06215 14 R14 0.00032 0.01452 0.00773 0.06546 15 R15 0.00002 0.00024 -0.00369 0.06998 16 R16 0.00005 -0.00087 0.00358 0.07788 17 A1 0.12210 0.06685 -0.00048 0.07935 18 A2 -0.01954 0.00550 0.00473 0.07994 19 A3 0.02743 -0.03479 -0.00980 0.08335 20 A4 0.01129 -0.10105 -0.00165 0.08898 21 A5 -0.05171 0.16568 0.00408 0.09107 22 A6 -0.02406 0.00428 0.00802 0.09610 23 A7 -0.01537 -0.04784 0.00281 0.14936 24 A8 0.01172 0.00109 0.00199 0.15033 25 A9 0.00280 0.02143 -0.00449 0.16702 26 A10 -0.12139 -0.12073 -0.00156 0.18153 27 A11 0.02950 0.07781 -0.00030 0.19418 28 A12 -0.00745 0.03385 -0.01627 0.32036 29 A13 -0.01444 -0.08986 -0.00100 0.34808 30 A14 0.04350 -0.05704 -0.00172 0.37123 31 A15 0.02770 0.02602 -0.00027 0.37229 32 A16 -0.09901 -0.08903 -0.00015 0.37230 33 A17 0.04035 -0.10414 0.00011 0.37230 34 A18 -0.02681 -0.06775 -0.00006 0.37230 35 A19 -0.00327 0.06973 -0.00013 0.37231 36 A20 0.02836 0.04984 -0.00018 0.37238 37 A21 0.02732 0.03206 -0.00109 0.37246 38 A22 0.01960 -0.03088 -0.00024 0.37297 39 A23 -0.01457 0.02234 -0.00259 0.37310 40 A24 -0.00540 -0.00945 0.00589 0.44925 41 A25 0.10383 0.07864 -0.01119 0.48098 42 A26 -0.05232 0.11333 0.00914 1.64581 43 A27 0.02663 -0.06629 0.000001000.00000 44 A28 0.03895 -0.02065 0.000001000.00000 45 A29 -0.03152 -0.00592 0.000001000.00000 46 A30 -0.02148 0.00456 0.000001000.00000 47 D1 0.05710 0.12179 0.000001000.00000 48 D2 0.05898 0.19394 0.000001000.00000 49 D3 0.14780 0.04622 0.000001000.00000 50 D4 0.14967 0.11837 0.000001000.00000 51 D5 0.03973 -0.11639 0.000001000.00000 52 D6 0.04161 -0.04424 0.000001000.00000 53 D7 0.01968 -0.00264 0.000001000.00000 54 D8 -0.00416 0.01985 0.000001000.00000 55 D9 0.02639 -0.00449 0.000001000.00000 56 D10 -0.00454 -0.00012 0.000001000.00000 57 D11 -0.02838 0.02238 0.000001000.00000 58 D12 0.00217 -0.00196 0.000001000.00000 59 D13 0.02862 -0.03932 0.000001000.00000 60 D14 0.00478 -0.01682 0.000001000.00000 61 D15 0.03533 -0.04116 0.000001000.00000 62 D16 0.06423 -0.00211 0.000001000.00000 63 D17 0.15351 0.16280 0.000001000.00000 64 D18 0.04449 -0.12479 0.000001000.00000 65 D19 0.06461 -0.07360 0.000001000.00000 66 D20 0.15389 0.09130 0.000001000.00000 67 D21 0.04487 -0.19629 0.000001000.00000 68 D22 -0.00574 -0.03491 0.000001000.00000 69 D23 -0.02356 -0.02611 0.000001000.00000 70 D24 0.00823 -0.03115 0.000001000.00000 71 D25 -0.00940 -0.00881 0.000001000.00000 72 D26 -0.02723 0.00000 0.000001000.00000 73 D27 0.00457 -0.00505 0.000001000.00000 74 D28 0.02553 -0.01852 0.000001000.00000 75 D29 0.00770 -0.00972 0.000001000.00000 76 D30 0.03950 -0.01476 0.000001000.00000 77 D31 -0.06710 0.01249 0.000001000.00000 78 D32 -0.06448 0.06733 0.000001000.00000 79 D33 -0.05292 0.16365 0.000001000.00000 80 D34 -0.05031 0.21850 0.000001000.00000 81 D35 -0.15145 -0.10561 0.000001000.00000 82 D36 -0.14883 -0.05076 0.000001000.00000 83 D37 -0.04547 -0.07712 0.000001000.00000 84 D38 -0.04113 0.10250 0.000001000.00000 85 D39 -0.14000 -0.04860 0.000001000.00000 86 D40 -0.04977 -0.12780 0.000001000.00000 87 D41 -0.04543 0.05183 0.000001000.00000 88 D42 -0.14430 -0.09928 0.000001000.00000 RFO step: Lambda0=2.210707394D-02 Lambda=-1.84404579D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.08337239 RMS(Int)= 0.00451854 Iteration 2 RMS(Cart)= 0.00433204 RMS(Int)= 0.00150038 Iteration 3 RMS(Cart)= 0.00001202 RMS(Int)= 0.00150033 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00150033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55020 -0.01121 0.00000 0.00889 0.00881 2.55901 R2 4.37546 0.02621 0.00000 -0.11478 -0.11445 4.26101 R3 2.02935 -0.00051 0.00000 -0.00155 -0.00155 2.02779 R4 2.02403 -0.00141 0.00000 0.00297 0.00297 2.02700 R5 2.68034 0.00324 0.00000 -0.03429 -0.03428 2.64606 R6 2.05951 -0.00991 0.00000 -0.01392 -0.01392 2.04560 R7 3.96030 -0.02432 0.00000 0.14884 0.14848 4.10878 R8 2.02894 -0.00076 0.00000 -0.00336 -0.00336 2.02558 R9 2.03371 -0.00007 0.00000 -0.00307 -0.00307 2.03064 R10 2.70211 0.00142 0.00000 -0.04160 -0.04171 2.66040 R11 2.03192 -0.00025 0.00000 -0.00257 -0.00257 2.02935 R12 2.03126 -0.00051 0.00000 -0.00404 -0.00404 2.02722 R13 2.54981 -0.01374 0.00000 0.00266 0.00288 2.55269 R14 2.07246 -0.01473 0.00000 -0.01946 -0.01946 2.05300 R15 2.02591 -0.00187 0.00000 0.00065 0.00065 2.02656 R16 2.02929 -0.00054 0.00000 -0.00125 -0.00125 2.02803 A1 1.71116 -0.00373 0.00000 0.02196 0.02043 1.73159 A2 2.11511 -0.00033 0.00000 0.00217 0.00091 2.11603 A3 2.14590 -0.00174 0.00000 -0.03354 -0.03898 2.10692 A4 1.77022 0.00433 0.00000 -0.05087 -0.04951 1.72071 A5 1.38297 0.00340 0.00000 0.13293 0.13552 1.51848 A6 2.00763 0.00141 0.00000 0.01210 0.01238 2.02001 A7 2.12751 0.00007 0.00000 -0.00958 -0.00909 2.11842 A8 2.09689 -0.00468 0.00000 -0.02195 -0.02282 2.07407 A9 1.99711 0.00446 0.00000 0.01729 0.01656 2.01367 A10 1.73486 0.00780 0.00000 -0.00928 -0.01159 1.72327 A11 2.11835 -0.00392 0.00000 0.01240 0.01108 2.12942 A12 2.02573 0.00091 0.00000 0.02528 0.02464 2.05036 A13 1.68854 0.00124 0.00000 -0.02946 -0.02751 1.66103 A14 1.74827 -0.00228 0.00000 -0.05561 -0.05533 1.69295 A15 2.01999 -0.00060 0.00000 0.00966 0.00713 2.02712 A16 1.82878 0.00380 0.00000 -0.02896 -0.03177 1.79701 A17 1.69118 -0.00089 0.00000 -0.06367 -0.06235 1.62883 A18 1.71947 0.00277 0.00000 -0.01763 -0.01576 1.70371 A19 2.05256 0.00113 0.00000 0.03162 0.02874 2.08131 A20 2.06219 -0.00351 0.00000 0.01812 0.01746 2.07965 A21 2.01000 -0.00097 0.00000 0.01405 0.01140 2.02140 A22 2.11517 0.00031 0.00000 -0.00391 -0.00697 2.10820 A23 2.02170 0.00224 0.00000 0.01547 0.01673 2.03843 A24 2.08763 -0.00242 0.00000 -0.01840 -0.01713 2.07050 A25 1.72030 -0.00201 0.00000 0.02655 0.02533 1.74562 A26 1.39427 0.00501 0.00000 0.09942 0.10092 1.49518 A27 1.73722 0.00147 0.00000 -0.02310 -0.02200 1.71523 A28 2.12532 -0.00403 0.00000 -0.02628 -0.03100 2.09432 A29 2.13026 0.00204 0.00000 0.00061 0.00030 2.13055 A30 2.01461 0.00118 0.00000 0.00788 0.00683 2.02145 D1 1.10575 -0.00509 0.00000 0.07639 0.07539 1.18114 D2 -1.64511 -0.00561 0.00000 0.11598 0.11519 -1.52991 D3 3.00165 -0.00248 0.00000 0.03011 0.02924 3.03089 D4 0.25079 -0.00301 0.00000 0.06970 0.06905 0.31984 D5 -0.33151 -0.00667 0.00000 -0.09428 -0.09291 -0.42442 D6 -3.08236 -0.00720 0.00000 -0.05469 -0.05311 -3.13547 D7 0.26629 -0.00246 0.00000 -0.09453 -0.09598 0.17031 D8 -1.84437 0.00107 0.00000 -0.07148 -0.07482 -1.91919 D9 2.44303 -0.00048 0.00000 -0.09260 -0.09474 2.34829 D10 -1.90144 -0.00216 0.00000 -0.08863 -0.08843 -1.98988 D11 2.27108 0.00136 0.00000 -0.06559 -0.06727 2.20381 D12 0.27529 -0.00019 0.00000 -0.08671 -0.08719 0.18811 D13 2.39841 -0.00356 0.00000 -0.12538 -0.12247 2.27594 D14 0.28775 -0.00004 0.00000 -0.10234 -0.10130 0.18645 D15 -1.70804 -0.00159 0.00000 -0.12346 -0.12122 -1.82926 D16 -1.41847 0.00149 0.00000 0.05343 0.05542 -1.36305 D17 3.05114 -0.00398 0.00000 0.09144 0.09321 -3.13884 D18 0.43632 0.00348 0.00000 -0.00812 -0.00792 0.42840 D19 1.35299 0.00014 0.00000 0.00814 0.00896 1.36194 D20 -0.46059 -0.00532 0.00000 0.04615 0.04675 -0.41384 D21 -3.07541 0.00214 0.00000 -0.05341 -0.05438 -3.12979 D22 0.31928 -0.00036 0.00000 -0.12429 -0.12370 0.19557 D23 2.43063 0.00166 0.00000 -0.12314 -0.12254 2.30809 D24 -1.81362 0.00104 0.00000 -0.12693 -0.12626 -1.93989 D25 2.47357 -0.00215 0.00000 -0.12182 -0.12203 2.35154 D26 -1.69826 -0.00014 0.00000 -0.12067 -0.12087 -1.81913 D27 0.34067 -0.00076 0.00000 -0.12446 -0.12459 0.21608 D28 -1.75466 -0.00297 0.00000 -0.13224 -0.13171 -1.88637 D29 0.35670 -0.00096 0.00000 -0.13108 -0.13055 0.22615 D30 2.39562 -0.00157 0.00000 -0.13488 -0.13427 2.26135 D31 1.02424 0.00124 0.00000 0.08565 0.08434 1.10858 D32 -1.75447 0.00133 0.00000 0.10966 0.10910 -1.64537 D33 -0.82839 -0.00052 0.00000 0.16695 0.16777 -0.66062 D34 2.67609 -0.00043 0.00000 0.19096 0.19252 2.86861 D35 2.91547 0.00551 0.00000 0.05349 0.05199 2.96746 D36 0.13675 0.00560 0.00000 0.07749 0.07674 0.21350 D37 -1.26654 0.00426 0.00000 -0.00269 -0.00159 -1.26813 D38 0.18838 0.00863 0.00000 0.12852 0.12767 0.31605 D39 -3.13364 0.00315 0.00000 0.00691 0.00763 -3.12601 D40 1.49874 0.00513 0.00000 -0.02058 -0.01986 1.47888 D41 2.95367 0.00951 0.00000 0.11063 0.10939 3.06306 D42 -0.36836 0.00403 0.00000 -0.01098 -0.01064 -0.37900 Item Value Threshold Converged? Maximum Force 0.026212 0.000450 NO RMS Force 0.005629 0.000300 NO Maximum Displacement 0.283823 0.001800 NO RMS Displacement 0.083346 0.001200 NO Predicted change in Energy= 2.128584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694532 -1.586939 1.980439 2 6 0 1.373793 -0.912601 1.022497 3 6 0 0.925626 0.325243 0.545479 4 6 0 -0.649450 -0.380940 -0.776606 5 6 0 -0.767045 -1.740279 -0.429716 6 6 0 -1.161143 -2.106121 0.809467 7 1 0 0.982068 -2.578496 2.273016 8 1 0 2.011075 -1.467369 0.345834 9 1 0 -0.198231 -2.448693 -1.025424 10 1 0 -1.660426 -1.399964 1.443596 11 1 0 -1.244217 -3.135826 1.100229 12 1 0 0.050295 -1.068157 2.663365 13 1 0 1.453895 0.866444 -0.214115 14 1 0 0.299560 0.909553 1.194570 15 1 0 -1.368198 0.321329 -0.397864 16 1 0 -0.183610 -0.117217 -1.706257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354171 0.000000 3 C 2.401865 1.400234 0.000000 4 C 3.295757 2.759157 2.174274 0.000000 5 C 2.822865 2.716093 2.842978 1.407822 0.000000 6 C 2.254829 2.809942 3.214938 2.398688 1.350825 7 H 1.073063 2.119540 3.379241 4.097718 3.326675 8 H 2.102264 1.082483 2.105116 3.085222 2.897224 9 H 3.251901 3.004134 3.380165 2.130989 1.086402 10 H 2.422599 3.101827 3.235833 2.643819 2.103150 11 H 2.632977 3.435513 4.122495 3.386097 2.125082 12 H 1.072644 2.113834 2.682016 3.577054 3.269089 13 H 3.378134 2.168093 1.071891 2.509268 3.431336 14 H 2.646897 2.122223 1.074568 2.539986 3.285964 15 H 3.681394 3.325435 2.480230 1.073883 2.147703 16 H 4.064842 3.241024 2.548822 1.072757 2.145760 6 7 8 9 10 6 C 0.000000 7 H 2.637891 0.000000 8 H 3.268934 2.451017 0.000000 9 H 2.100329 3.505661 2.779277 0.000000 10 H 1.072409 3.009925 3.832694 3.055144 0.000000 11 H 1.073190 2.577284 3.734941 2.466706 1.817787 12 H 2.445790 1.817057 3.061859 3.946494 2.127087 13 H 4.089290 4.275050 2.463874 3.791818 4.193281 14 H 3.372869 3.714209 3.049491 4.056351 3.039313 15 H 2.719013 4.589807 3.895126 3.071755 2.537562 16 H 3.352637 4.821961 3.294029 2.428895 3.707830 11 12 13 14 15 11 H 0.000000 12 H 2.897311 0.000000 13 H 5.002547 3.740678 0.000000 14 H 4.330963 2.476051 1.821741 0.000000 15 H 3.769824 3.648824 2.880125 2.379762 0.000000 16 H 4.255966 4.478013 2.423943 3.114885 1.818644 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 -1.210174 1.143143 0.091828 2 6 0 -1.332474 -0.089244 -0.455938 3 6 0 -1.018458 -1.244383 0.270494 4 6 0 1.147905 -1.159309 0.105870 5 6 0 1.374589 0.128414 -0.416000 6 6 0 1.034406 1.229734 0.288340 7 1 0 -1.353987 2.029824 -0.495178 8 1 0 -1.279886 -0.189639 -1.532472 9 1 0 1.470308 0.209627 -1.495125 10 1 0 0.863279 1.158928 1.344637 11 1 0 1.184946 2.220597 -0.095410 12 1 0 -1.252090 1.276677 1.155301 13 1 0 -1.109149 -2.224534 -0.153803 14 1 0 -1.070736 -1.185642 1.342181 15 1 0 1.296996 -1.334084 1.154893 16 1 0 1.275554 -2.011886 -0.532587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5335844 3.7155348 2.3938403 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 228.7348852849 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= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999660 -0.001893 0.002622 0.025888 Ang= -2.99 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) = -231.596646714 A.U. after 14 cycles NFock= 14 Conv=0.22D-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 0.005378258 -0.004054149 0.005702421 2 6 0.003992661 0.008237875 -0.006683322 3 6 -0.020073785 -0.014425813 -0.015635474 4 6 0.019892122 0.002443639 0.016051424 5 6 0.003751603 0.007538882 -0.010581855 6 6 -0.007699302 -0.007996303 0.001935927 7 1 0.000316959 0.000384809 -0.000258414 8 1 0.003590257 0.002007330 0.009198287 9 1 -0.009126619 0.002468301 0.002274801 10 1 -0.006421127 -0.001427309 -0.003076194 11 1 0.001882588 0.000266057 -0.000063715 12 1 0.003828352 0.001417332 0.002271859 13 1 0.004604039 0.000301344 0.003428176 14 1 0.002056266 0.003400097 -0.000338202 15 1 -0.000598658 -0.000252148 -0.000998630 16 1 -0.005373613 -0.000309945 -0.003227087 ------------------------------------------------------------------- Cartesian Forces: Max 0.020073785 RMS 0.007064257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012953127 RMS 0.003227340 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 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 --- -0.03214 -0.00272 0.01244 0.01774 0.02166 Eigenvalues --- 0.03621 0.03760 0.04935 0.05191 0.05759 Eigenvalues --- 0.05767 0.05863 0.06179 0.06706 0.06868 Eigenvalues --- 0.07926 0.08020 0.08076 0.08479 0.08599 Eigenvalues --- 0.09089 0.09297 0.14772 0.14871 0.16576 Eigenvalues --- 0.18211 0.19128 0.32180 0.34917 0.37116 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37236 0.37246 0.37298 0.37309 0.45045 Eigenvalues --- 0.48222 1.655061000.000001000.000001000.00000 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 R2 D34 D2 D33 1 0.51620 -0.49145 0.22795 0.18140 0.17412 D17 A5 D21 R10 D1 1 0.17395 0.16655 -0.15281 -0.12351 0.12208 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03384 0.08266 -0.01731 -0.03214 2 R2 -0.59280 -0.49145 -0.00492 -0.00272 3 R3 0.00001 -0.00371 -0.00350 0.01244 4 R4 0.00001 0.00505 0.00300 0.01774 5 R5 -0.03049 -0.12038 -0.00128 0.02166 6 R6 0.00003 0.01413 0.00819 0.03621 7 R7 0.58860 0.51620 -0.00378 0.03760 8 R8 0.00000 -0.00677 -0.00158 0.04935 9 R9 0.00001 -0.00276 -0.00634 0.05191 10 R10 -0.03450 -0.12351 -0.00717 0.05759 11 R11 0.00001 -0.00610 0.00481 0.05767 12 R12 0.00001 -0.00463 -0.00610 0.05863 13 R13 0.03141 0.08241 0.00031 0.06179 14 R14 0.00004 0.02239 0.00279 0.06706 15 R15 0.00001 0.00233 -0.00212 0.06868 16 R16 0.00001 -0.00166 0.00090 0.07926 17 A1 0.12178 0.07591 0.00183 0.08020 18 A2 -0.02014 -0.00505 -0.00015 0.08076 19 A3 0.01768 -0.03693 -0.00373 0.08479 20 A4 0.01029 -0.10468 0.00136 0.08599 21 A5 -0.04568 0.16655 0.00090 0.09089 22 A6 -0.02552 0.00059 0.00548 0.09297 23 A7 -0.01043 -0.04677 0.00152 0.14772 24 A8 0.00904 0.00102 -0.00126 0.14871 25 A9 0.00099 0.02133 -0.00191 0.16576 26 A10 -0.12248 -0.11202 0.00337 0.18211 27 A11 0.02333 0.05718 0.00179 0.19128 28 A12 -0.01122 0.03165 -0.00585 0.32180 29 A13 -0.01153 -0.07417 -0.00020 0.34917 30 A14 0.04429 -0.05327 0.00238 0.37116 31 A15 0.02731 0.01050 0.00004 0.37229 32 A16 -0.10307 -0.08900 0.00008 0.37230 33 A17 0.04405 -0.09653 -0.00010 0.37230 34 A18 -0.02539 -0.05551 -0.00012 0.37230 35 A19 -0.01109 0.05105 0.00070 0.37231 36 A20 0.02716 0.04621 0.00030 0.37236 37 A21 0.02587 0.01596 -0.00044 0.37246 38 A22 0.01178 -0.04193 -0.00031 0.37298 39 A23 -0.01019 0.02310 -0.00127 0.37309 40 A24 -0.00147 -0.00053 -0.00928 0.45045 41 A25 0.10349 0.08278 0.00749 0.48222 42 A26 -0.04691 0.11014 0.00799 1.65506 43 A27 0.02447 -0.06095 0.000001000.00000 44 A28 0.02863 -0.02661 0.000001000.00000 45 A29 -0.03054 -0.00930 0.000001000.00000 46 A30 -0.02293 -0.00208 0.000001000.00000 47 D1 0.06401 0.12208 0.000001000.00000 48 D2 0.06472 0.18140 0.000001000.00000 49 D3 0.15215 0.04420 0.000001000.00000 50 D4 0.15285 0.10351 0.000001000.00000 51 D5 0.04147 -0.11283 0.000001000.00000 52 D6 0.04218 -0.05352 0.000001000.00000 53 D7 0.01214 -0.03070 0.000001000.00000 54 D8 -0.01083 -0.02244 0.000001000.00000 55 D9 0.01856 -0.03500 0.000001000.00000 56 D10 -0.00502 -0.01641 0.000001000.00000 57 D11 -0.02799 -0.00815 0.000001000.00000 58 D12 0.00140 -0.02070 0.000001000.00000 59 D13 0.02715 -0.03923 0.000001000.00000 60 D14 0.00418 -0.03097 0.000001000.00000 61 D15 0.03358 -0.04352 0.000001000.00000 62 D16 0.06274 0.02524 0.000001000.00000 63 D17 0.15215 0.17395 0.000001000.00000 64 D18 0.04154 -0.09144 0.000001000.00000 65 D19 0.06406 -0.03613 0.000001000.00000 66 D20 0.15346 0.11258 0.000001000.00000 67 D21 0.04286 -0.15281 0.000001000.00000 68 D22 -0.00360 -0.05821 0.000001000.00000 69 D23 -0.02310 -0.05244 0.000001000.00000 70 D24 0.00774 -0.06078 0.000001000.00000 71 D25 -0.00808 -0.04081 0.000001000.00000 72 D26 -0.02758 -0.03504 0.000001000.00000 73 D27 0.00326 -0.04338 0.000001000.00000 74 D28 0.02497 -0.05255 0.000001000.00000 75 D29 0.00547 -0.04678 0.000001000.00000 76 D30 0.03631 -0.05512 0.000001000.00000 77 D31 -0.06013 0.02129 0.000001000.00000 78 D32 -0.05995 0.07512 0.000001000.00000 79 D33 -0.04539 0.17412 0.000001000.00000 80 D34 -0.04521 0.22795 0.000001000.00000 81 D35 -0.14696 -0.08526 0.000001000.00000 82 D36 -0.14678 -0.03143 0.000001000.00000 83 D37 -0.05299 -0.06557 0.000001000.00000 84 D38 -0.04258 0.10629 0.000001000.00000 85 D39 -0.14498 -0.04518 0.000001000.00000 86 D40 -0.05498 -0.11550 0.000001000.00000 87 D41 -0.04457 0.05636 0.000001000.00000 88 D42 -0.14697 -0.09510 0.000001000.00000 RFO step: Lambda0=7.551155058D-03 Lambda=-9.74664843D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.946 Iteration 1 RMS(Cart)= 0.10697714 RMS(Int)= 0.00615618 Iteration 2 RMS(Cart)= 0.00651043 RMS(Int)= 0.00156861 Iteration 3 RMS(Cart)= 0.00002698 RMS(Int)= 0.00156839 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00156839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 0.00460 0.00000 0.05269 0.05301 2.61203 R2 4.26101 0.01295 0.00000 -0.19891 -0.19857 4.06244 R3 2.02779 -0.00034 0.00000 -0.00281 -0.00281 2.02498 R4 2.02700 -0.00017 0.00000 0.00519 0.00519 2.03220 R5 2.64606 -0.00207 0.00000 -0.04499 -0.04454 2.60152 R6 2.04560 -0.00466 0.00000 0.01009 0.01009 2.05568 R7 4.10878 -0.01210 0.00000 0.06316 0.06281 4.17159 R8 2.02558 -0.00001 0.00000 0.00037 0.00037 2.02595 R9 2.03064 0.00045 0.00000 0.00204 0.00204 2.03268 R10 2.66040 -0.00311 0.00000 -0.05446 -0.05504 2.60536 R11 2.02935 -0.00012 0.00000 -0.00033 -0.00033 2.02902 R12 2.02722 0.00039 0.00000 0.00101 0.00101 2.02823 R13 2.55269 0.00621 0.00000 0.06828 0.06811 2.62080 R14 2.05300 -0.00764 0.00000 0.00925 0.00925 2.06226 R15 2.02656 0.00023 0.00000 0.00557 0.00557 2.03213 R16 2.02803 -0.00042 0.00000 -0.00246 -0.00246 2.02558 A1 1.73159 -0.00122 0.00000 0.04322 0.03972 1.77131 A2 2.11603 -0.00117 0.00000 -0.01438 -0.01462 2.10141 A3 2.10692 0.00026 0.00000 -0.01209 -0.01693 2.08999 A4 1.72071 0.00417 0.00000 -0.04844 -0.04625 1.67446 A5 1.51848 -0.00049 0.00000 0.10327 0.10432 1.62281 A6 2.02001 0.00021 0.00000 -0.00256 -0.00255 2.01745 A7 2.11842 0.00187 0.00000 -0.01341 -0.01345 2.10498 A8 2.07407 -0.00302 0.00000 -0.00640 -0.00674 2.06733 A9 2.01367 0.00143 0.00000 0.01498 0.01489 2.02856 A10 1.72327 0.00518 0.00000 0.01580 0.01202 1.73530 A11 2.12942 -0.00271 0.00000 -0.02334 -0.02352 2.10591 A12 2.05036 0.00067 0.00000 0.02981 0.03064 2.08100 A13 1.66103 0.00261 0.00000 0.01810 0.02062 1.68165 A14 1.69295 -0.00205 0.00000 -0.02086 -0.02048 1.67246 A15 2.02712 -0.00043 0.00000 -0.01264 -0.01282 2.01429 A16 1.79701 0.00234 0.00000 -0.01434 -0.01977 1.77724 A17 1.62883 -0.00080 0.00000 -0.02210 -0.02093 1.60790 A18 1.70371 0.00317 0.00000 0.01685 0.01954 1.72325 A19 2.08131 0.00030 0.00000 -0.00163 -0.00201 2.07930 A20 2.07965 -0.00190 0.00000 0.02069 0.02182 2.10146 A21 2.02140 -0.00062 0.00000 -0.01051 -0.01078 2.01062 A22 2.10820 0.00316 0.00000 -0.02144 -0.02539 2.08281 A23 2.03843 -0.00123 0.00000 0.00740 0.00888 2.04730 A24 2.07050 -0.00167 0.00000 0.00484 0.00631 2.07680 A25 1.74562 -0.00200 0.00000 0.03998 0.03609 1.78171 A26 1.49518 0.00237 0.00000 0.06706 0.06804 1.56323 A27 1.71523 0.00226 0.00000 -0.00095 0.00152 1.71674 A28 2.09432 -0.00176 0.00000 -0.01196 -0.01545 2.07887 A29 2.13055 0.00098 0.00000 -0.00924 -0.00978 2.12077 A30 2.02145 0.00002 0.00000 -0.00933 -0.01119 2.01026 D1 1.18114 -0.00508 0.00000 0.05002 0.04874 1.22988 D2 -1.52991 -0.00615 0.00000 0.05918 0.05876 -1.47115 D3 3.03089 -0.00122 0.00000 0.01533 0.01388 3.04477 D4 0.31984 -0.00229 0.00000 0.02449 0.02390 0.34374 D5 -0.42442 -0.00381 0.00000 -0.09531 -0.09470 -0.51912 D6 -3.13547 -0.00489 0.00000 -0.08614 -0.08468 3.06304 D7 0.17031 -0.00180 0.00000 -0.13510 -0.13648 0.03383 D8 -1.91919 -0.00036 0.00000 -0.13423 -0.13667 -2.05586 D9 2.34829 -0.00064 0.00000 -0.13320 -0.13506 2.21323 D10 -1.98988 -0.00145 0.00000 -0.11814 -0.11793 -2.10781 D11 2.20381 -0.00001 0.00000 -0.11727 -0.11812 2.08569 D12 0.18811 -0.00029 0.00000 -0.11624 -0.11651 0.07159 D13 2.27594 -0.00165 0.00000 -0.12956 -0.12728 2.14866 D14 0.18645 -0.00021 0.00000 -0.12870 -0.12747 0.05897 D15 -1.82926 -0.00050 0.00000 -0.12766 -0.12586 -1.95512 D16 -1.36305 0.00242 0.00000 0.11905 0.12072 -1.24233 D17 -3.13884 -0.00344 0.00000 0.09319 0.09489 -3.04394 D18 0.42840 0.00316 0.00000 0.11200 0.11245 0.54085 D19 1.36194 0.00242 0.00000 0.10552 0.10609 1.46804 D20 -0.41384 -0.00345 0.00000 0.07966 0.08027 -0.33357 D21 -3.12979 0.00316 0.00000 0.09846 0.09783 -3.03197 D22 0.19557 -0.00011 0.00000 -0.17092 -0.17045 0.02513 D23 2.30809 0.00044 0.00000 -0.18229 -0.18215 2.12594 D24 -1.93989 0.00009 0.00000 -0.19471 -0.19455 -2.13443 D25 2.35154 -0.00118 0.00000 -0.18729 -0.18685 2.16468 D26 -1.81913 -0.00063 0.00000 -0.19867 -0.19856 -2.01769 D27 0.21608 -0.00099 0.00000 -0.21109 -0.21096 0.00512 D28 -1.88637 -0.00148 0.00000 -0.20030 -0.19977 -2.08614 D29 0.22615 -0.00093 0.00000 -0.21167 -0.21148 0.01467 D30 2.26135 -0.00128 0.00000 -0.22409 -0.22388 2.03748 D31 1.10858 -0.00065 0.00000 0.08057 0.07887 1.18745 D32 -1.64537 -0.00097 0.00000 0.10505 0.10456 -1.54081 D33 -0.66062 -0.00124 0.00000 0.11646 0.11645 -0.54416 D34 2.86861 -0.00156 0.00000 0.14094 0.14214 3.01076 D35 2.96746 0.00395 0.00000 0.10010 0.09842 3.06588 D36 0.21350 0.00363 0.00000 0.12458 0.12411 0.33761 D37 -1.26813 0.00378 0.00000 0.04418 0.04603 -1.22210 D38 0.31605 0.00506 0.00000 0.14356 0.14323 0.45928 D39 -3.12601 0.00203 0.00000 0.02056 0.02243 -3.10358 D40 1.47888 0.00423 0.00000 0.01967 0.02030 1.49918 D41 3.06306 0.00551 0.00000 0.11905 0.11749 -3.10263 D42 -0.37900 0.00248 0.00000 -0.00394 -0.00330 -0.38230 Item Value Threshold Converged? Maximum Force 0.012953 0.000450 NO RMS Force 0.003227 0.000300 NO Maximum Displacement 0.344434 0.001800 NO RMS Displacement 0.107269 0.001200 NO Predicted change in Energy=-3.521873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594061 -1.546103 1.982841 2 6 0 1.377174 -0.915653 1.034255 3 6 0 0.996254 0.296325 0.503963 4 6 0 -0.707382 -0.369301 -0.732030 5 6 0 -0.740865 -1.721019 -0.462681 6 6 0 -1.099464 -2.152441 0.805658 7 1 0 0.846384 -2.528555 2.328373 8 1 0 2.035789 -1.524190 0.418412 9 1 0 -0.128276 -2.371572 -1.089138 10 1 0 -1.732997 -1.528796 1.410718 11 1 0 -1.103768 -3.192944 1.063110 12 1 0 -0.009960 -0.959343 2.651676 13 1 0 1.554626 0.743392 -0.294609 14 1 0 0.430094 0.980583 1.110812 15 1 0 -1.387268 0.283264 -0.217476 16 1 0 -0.365876 -0.013683 -1.685374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382226 0.000000 3 C 2.396534 1.376663 0.000000 4 C 3.232512 2.786330 2.207513 0.000000 5 C 2.791630 2.715791 2.832253 1.378699 0.000000 6 C 2.149752 2.777704 3.237207 2.387006 1.386867 7 H 1.071574 2.134931 3.366137 4.054951 3.310809 8 H 2.127556 1.087820 2.098148 3.190967 2.919739 9 H 3.261935 2.982428 3.304574 2.114705 1.091299 10 H 2.396419 3.192308 3.406182 2.643422 2.128590 11 H 2.537836 3.367782 4.110685 3.369363 2.150884 12 H 1.075392 2.131220 2.683624 3.504855 3.288402 13 H 3.369161 2.133026 1.072085 2.558536 3.372069 14 H 2.677958 2.120975 1.075646 2.551883 3.338515 15 H 3.480465 3.262878 2.490345 1.073710 2.120168 16 H 4.089693 3.353827 2.597056 1.073292 2.133212 6 7 8 9 10 6 C 0.000000 7 H 2.499290 0.000000 8 H 3.220942 2.464017 0.000000 9 H 2.140438 3.557244 2.770188 0.000000 10 H 1.075358 2.914587 3.897234 3.087827 0.000000 11 H 1.071890 2.417725 3.613474 2.501681 1.812774 12 H 2.453219 1.816666 3.080845 4.000259 2.198433 13 H 4.079293 4.252914 2.425251 3.628558 4.345048 14 H 3.499787 3.737620 3.054761 4.048271 3.326543 15 H 2.657497 4.401917 3.922826 3.064801 2.460509 16 H 3.364175 4.889204 3.532073 2.443684 3.708149 11 12 13 14 15 11 H 0.000000 12 H 2.951089 0.000000 13 H 4.940162 3.745375 0.000000 14 H 4.446722 2.516192 1.815501 0.000000 15 H 3.715414 3.416589 2.978659 2.356567 0.000000 16 H 4.266890 4.453195 2.489120 3.072587 1.812772 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 -1.044183 1.230549 0.165698 2 6 0 -1.343915 0.031430 -0.453030 3 6 0 -1.146765 -1.163521 0.201510 4 6 0 1.059896 -1.223324 0.188000 5 6 0 1.371038 -0.033721 -0.435574 6 6 0 1.104009 1.163152 0.212185 7 1 0 -1.114502 2.152592 -0.375747 8 1 0 -1.331614 -0.008105 -1.540062 9 1 0 1.438323 -0.042135 -1.524764 10 1 0 1.073157 1.180798 1.286955 11 1 0 1.299749 2.108299 -0.254001 12 1 0 -1.120694 1.312897 1.235199 13 1 0 -1.293794 -2.095979 -0.306694 14 1 0 -1.250406 -1.199687 1.271540 15 1 0 1.104783 -1.279353 1.259307 16 1 0 1.194521 -2.156711 -0.324464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5435356 3.7580284 2.4119605 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 229.0874480136 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= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999035 0.004487 -0.000761 0.043696 Ang= 5.04 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=4724561. 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) = -231.598479686 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0018 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 -0.004607286 -0.008891248 -0.006307733 2 6 0.000872650 0.004404489 -0.004302318 3 6 0.002015084 -0.002806096 -0.001827326 4 6 0.001307226 -0.002451220 -0.002909439 5 6 0.000668798 0.003339565 0.000157309 6 6 0.010464005 0.001301211 0.003342282 7 1 0.003793354 0.000970184 0.003511758 8 1 -0.001731134 0.003724587 0.009681816 9 1 -0.011171314 0.003342167 0.005458331 10 1 -0.004444237 -0.002419017 -0.004497220 11 1 -0.001135906 -0.001310182 -0.002075369 12 1 0.003319648 0.000334545 0.000538881 13 1 0.002185158 0.000792413 0.001089820 14 1 -0.001753520 -0.000792203 -0.002095471 15 1 0.000382110 0.000580480 0.000384375 16 1 -0.000164635 -0.000119675 -0.000149695 ------------------------------------------------------------------- Cartesian Forces: Max 0.011171314 RMS 0.003894854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011396597 RMS 0.002745726 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 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 --- -0.03509 0.00876 0.01205 0.01725 0.02226 Eigenvalues --- 0.03482 0.03967 0.04999 0.05085 0.05652 Eigenvalues --- 0.05924 0.05989 0.06233 0.06551 0.06836 Eigenvalues --- 0.07912 0.08050 0.08136 0.08427 0.08475 Eigenvalues --- 0.09051 0.09365 0.14757 0.14875 0.16490 Eigenvalues --- 0.18476 0.18893 0.32144 0.34958 0.37046 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37237 0.37247 0.37297 0.37309 0.45040 Eigenvalues --- 0.48153 1.649971000.000001000.000001000.00000 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: R2 R7 D34 D2 A5 1 0.50070 -0.48072 -0.23346 -0.17955 -0.17699 D33 D17 D21 D38 A26 1 -0.17344 -0.16869 0.16551 -0.13381 -0.13002 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03320 -0.08527 0.00090 -0.03509 2 R2 -0.58350 0.50070 -0.00214 0.00876 3 R3 -0.00001 0.00221 0.00359 0.01205 4 R4 -0.00004 -0.00351 -0.00314 0.01725 5 R5 -0.03136 0.11775 -0.00014 0.02226 6 R6 -0.00014 -0.00825 0.00587 0.03482 7 R7 0.59822 -0.48072 -0.00034 0.03967 8 R8 -0.00002 0.00562 -0.00062 0.04999 9 R9 -0.00005 0.00356 -0.00354 0.05085 10 R10 -0.03231 0.12273 0.00521 0.05652 11 R11 -0.00003 0.00539 0.00129 0.05924 12 R12 -0.00003 0.00433 -0.00172 0.05989 13 R13 0.03217 -0.07919 0.00102 0.06233 14 R14 -0.00017 -0.01474 -0.00234 0.06551 15 R15 -0.00004 -0.00083 -0.00317 0.06836 16 R16 -0.00002 0.00068 0.00392 0.07912 17 A1 0.12116 -0.07479 0.00068 0.08050 18 A2 -0.02270 0.01153 -0.00096 0.08136 19 A3 0.01043 0.05147 0.00267 0.08427 20 A4 0.01195 0.08978 0.00238 0.08475 21 A5 -0.04370 -0.17699 0.00181 0.09051 22 A6 -0.02676 0.00241 0.00085 0.09365 23 A7 -0.00142 0.03698 -0.00052 0.14757 24 A8 0.00522 0.01132 0.00203 0.14875 25 A9 -0.00305 -0.02117 -0.00497 0.16490 26 A10 -0.12464 0.10600 -0.00082 0.18476 27 A11 0.02281 -0.05345 0.00003 0.18893 28 A12 -0.01028 -0.03898 -0.00285 0.32144 29 A13 -0.01132 0.06940 -0.00088 0.34958 30 A14 0.04759 0.06433 -0.00247 0.37046 31 A15 0.02777 -0.01015 -0.00053 0.37229 32 A16 -0.10599 0.09056 0.00007 0.37230 33 A17 0.04659 0.10246 0.00014 0.37230 34 A18 -0.02312 0.05135 -0.00004 0.37230 35 A19 -0.01615 -0.04739 -0.00069 0.37232 36 A20 0.03010 -0.04873 -0.00126 0.37237 37 A21 0.02571 -0.01347 0.00128 0.37247 38 A22 0.00133 0.04333 -0.00075 0.37297 39 A23 -0.00454 -0.02894 -0.00133 0.37309 40 A24 0.00386 0.00831 -0.00029 0.45040 41 A25 0.09998 -0.08165 0.00329 0.48153 42 A26 -0.04151 -0.13002 0.02107 1.64997 43 A27 0.02367 0.05357 0.000001000.00000 44 A28 0.01863 0.04227 0.000001000.00000 45 A29 -0.03024 0.01524 0.000001000.00000 46 A30 -0.02396 0.00557 0.000001000.00000 47 D1 0.06991 -0.11628 0.000001000.00000 48 D2 0.06872 -0.17955 0.000001000.00000 49 D3 0.15572 -0.05232 0.000001000.00000 50 D4 0.15453 -0.11559 0.000001000.00000 51 D5 0.04400 0.12505 0.000001000.00000 52 D6 0.04281 0.06178 0.000001000.00000 53 D7 0.00353 0.04602 0.000001000.00000 54 D8 -0.01694 0.04330 0.000001000.00000 55 D9 0.01248 0.05505 0.000001000.00000 56 D10 -0.00708 0.02522 0.000001000.00000 57 D11 -0.02755 0.02250 0.000001000.00000 58 D12 0.00187 0.03425 0.000001000.00000 59 D13 0.02486 0.03802 0.000001000.00000 60 D14 0.00439 0.03530 0.000001000.00000 61 D15 0.03381 0.04705 0.000001000.00000 62 D16 0.05971 -0.03307 0.000001000.00000 63 D17 0.14702 -0.16869 0.000001000.00000 64 D18 0.03717 0.09614 0.000001000.00000 65 D19 0.06286 0.03630 0.000001000.00000 66 D20 0.15018 -0.09932 0.000001000.00000 67 D21 0.04032 0.16551 0.000001000.00000 68 D22 0.00123 0.05280 0.000001000.00000 69 D23 -0.02074 0.04586 0.000001000.00000 70 D24 0.01156 0.05745 0.000001000.00000 71 D25 -0.00775 0.04101 0.000001000.00000 72 D26 -0.02971 0.03406 0.000001000.00000 73 D27 0.00258 0.04565 0.000001000.00000 74 D28 0.02700 0.05366 0.000001000.00000 75 D29 0.00504 0.04672 0.000001000.00000 76 D30 0.03734 0.05831 0.000001000.00000 77 D31 -0.05361 -0.01224 0.000001000.00000 78 D32 -0.05621 -0.07225 0.000001000.00000 79 D33 -0.04044 -0.17344 0.000001000.00000 80 D34 -0.04304 -0.23346 0.000001000.00000 81 D35 -0.14211 0.09285 0.000001000.00000 82 D36 -0.14470 0.03283 0.000001000.00000 83 D37 -0.06174 0.05527 0.000001000.00000 84 D38 -0.04706 -0.13381 0.000001000.00000 85 D39 -0.14974 0.04026 0.000001000.00000 86 D40 -0.06110 0.10769 0.000001000.00000 87 D41 -0.04642 -0.08139 0.000001000.00000 88 D42 -0.14910 0.09268 0.000001000.00000 RFO step: Lambda0=2.325269180D-05 Lambda=-4.37454925D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03723163 RMS(Int)= 0.00132263 Iteration 2 RMS(Cart)= 0.00113435 RMS(Int)= 0.00068983 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00068983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61203 0.00057 0.00000 0.00656 0.00666 2.61869 R2 4.06244 0.00116 0.00000 -0.05848 -0.05852 4.00392 R3 2.02498 0.00114 0.00000 0.00355 0.00355 2.02853 R4 2.03220 -0.00135 0.00000 -0.00304 -0.00304 2.02915 R5 2.60152 -0.00109 0.00000 0.01085 0.01098 2.61249 R6 2.05568 -0.00861 0.00000 -0.01680 -0.01680 2.03889 R7 4.17159 0.00155 0.00000 -0.13081 -0.13077 4.04082 R8 2.02595 0.00066 0.00000 0.00380 0.00380 2.02975 R9 2.03268 -0.00076 0.00000 -0.00158 -0.00158 2.03109 R10 2.60536 -0.00175 0.00000 0.01095 0.01084 2.61620 R11 2.02902 0.00030 0.00000 0.00220 0.00220 2.03121 R12 2.02823 0.00004 0.00000 0.00187 0.00187 2.03010 R13 2.62080 -0.00315 0.00000 -0.00023 -0.00034 2.62046 R14 2.06226 -0.01140 0.00000 -0.02300 -0.02300 2.03925 R15 2.03213 -0.00132 0.00000 -0.00313 -0.00313 2.02900 R16 2.02558 0.00078 0.00000 0.00246 0.00246 2.02804 A1 1.77131 -0.00006 0.00000 0.00370 0.00323 1.77454 A2 2.10141 -0.00122 0.00000 -0.00099 -0.00233 2.09908 A3 2.08999 -0.00056 0.00000 -0.03036 -0.03139 2.05860 A4 1.67446 0.00595 0.00000 0.04790 0.04803 1.72249 A5 1.62281 -0.00121 0.00000 0.04785 0.04833 1.67114 A6 2.01745 -0.00010 0.00000 -0.00863 -0.01152 2.00594 A7 2.10498 0.00570 0.00000 0.00584 0.00578 2.11076 A8 2.06733 -0.00531 0.00000 -0.02789 -0.02812 2.03921 A9 2.02856 0.00006 0.00000 0.00747 0.00710 2.03566 A10 1.73530 0.00149 0.00000 0.02882 0.02854 1.76384 A11 2.10591 -0.00111 0.00000 -0.01496 -0.01561 2.09030 A12 2.08100 0.00094 0.00000 0.01023 0.01052 2.09152 A13 1.68165 0.00322 0.00000 0.02425 0.02471 1.70636 A14 1.67246 -0.00451 0.00000 -0.03199 -0.03205 1.64041 A15 2.01429 0.00003 0.00000 -0.00495 -0.00480 2.00949 A16 1.77724 -0.00087 0.00000 0.02003 0.01933 1.79657 A17 1.60790 -0.00169 0.00000 -0.01292 -0.01282 1.59508 A18 1.72325 0.00202 0.00000 0.00729 0.00764 1.73089 A19 2.07930 0.00032 0.00000 -0.00177 -0.00176 2.07754 A20 2.10146 -0.00003 0.00000 -0.00079 -0.00082 2.10065 A21 2.01062 -0.00006 0.00000 -0.00463 -0.00467 2.00595 A22 2.08281 0.00701 0.00000 0.02580 0.02498 2.10779 A23 2.04730 -0.00113 0.00000 0.00272 0.00311 2.05042 A24 2.07680 -0.00547 0.00000 -0.03303 -0.03271 2.04410 A25 1.78171 0.00085 0.00000 0.01848 0.01782 1.79953 A26 1.56323 0.00193 0.00000 0.07119 0.07165 1.63488 A27 1.71674 0.00266 0.00000 0.02588 0.02665 1.74340 A28 2.07887 -0.00169 0.00000 -0.01763 -0.02024 2.05863 A29 2.12077 -0.00093 0.00000 -0.02308 -0.02439 2.09638 A30 2.01026 0.00045 0.00000 -0.00474 -0.00794 2.00232 D1 1.22988 -0.00439 0.00000 -0.02372 -0.02377 1.20611 D2 -1.47115 -0.00549 0.00000 0.01148 0.01124 -1.45992 D3 3.04477 0.00235 0.00000 0.03644 0.03603 3.08080 D4 0.34374 0.00125 0.00000 0.07164 0.07104 0.41478 D5 -0.51912 -0.00274 0.00000 -0.07369 -0.07294 -0.59206 D6 3.06304 -0.00383 0.00000 -0.03848 -0.03794 3.02510 D7 0.03383 -0.00031 0.00000 -0.03519 -0.03492 -0.00110 D8 -2.05586 0.00086 0.00000 -0.03639 -0.03638 -2.09224 D9 2.21323 -0.00006 0.00000 -0.04450 -0.04492 2.16831 D10 -2.10781 -0.00085 0.00000 -0.04986 -0.04915 -2.15696 D11 2.08569 0.00032 0.00000 -0.05106 -0.05061 2.03508 D12 0.07159 -0.00060 0.00000 -0.05917 -0.05915 0.01244 D13 2.14866 -0.00123 0.00000 -0.05311 -0.05327 2.09539 D14 0.05897 -0.00005 0.00000 -0.05431 -0.05473 0.00425 D15 -1.95512 -0.00098 0.00000 -0.06243 -0.06327 -2.01839 D16 -1.24233 0.00395 0.00000 0.03170 0.03200 -1.21033 D17 -3.04394 -0.00054 0.00000 -0.01152 -0.01102 -3.05496 D18 0.54085 -0.00020 0.00000 0.01438 0.01467 0.55551 D19 1.46804 0.00368 0.00000 -0.01130 -0.01142 1.45661 D20 -0.33357 -0.00081 0.00000 -0.05452 -0.05444 -0.38802 D21 -3.03197 -0.00047 0.00000 -0.02862 -0.02876 -3.06073 D22 0.02513 0.00030 0.00000 -0.00493 -0.00501 0.02012 D23 2.12594 0.00004 0.00000 -0.00687 -0.00715 2.11879 D24 -2.13443 -0.00010 0.00000 -0.01318 -0.01350 -2.14793 D25 2.16468 0.00036 0.00000 -0.00714 -0.00667 2.15802 D26 -2.01769 0.00010 0.00000 -0.00907 -0.00881 -2.02650 D27 0.00512 -0.00004 0.00000 -0.01538 -0.01515 -0.01004 D28 -2.08614 0.00014 0.00000 -0.01369 -0.01347 -2.09962 D29 0.01467 -0.00011 0.00000 -0.01562 -0.01562 -0.00095 D30 2.03748 -0.00026 0.00000 -0.02193 -0.02196 2.01551 D31 1.18745 -0.00273 0.00000 -0.04121 -0.04163 1.14582 D32 -1.54081 -0.00242 0.00000 -0.02157 -0.02175 -1.56256 D33 -0.54416 -0.00031 0.00000 -0.03737 -0.03745 -0.58161 D34 3.01076 0.00000 0.00000 -0.01773 -0.01757 2.99319 D35 3.06588 -0.00086 0.00000 -0.01892 -0.01921 3.04667 D36 0.33761 -0.00055 0.00000 0.00072 0.00067 0.33829 D37 -1.22210 0.00236 0.00000 0.06460 0.06485 -1.15725 D38 0.45928 0.00466 0.00000 0.15434 0.15355 0.61282 D39 -3.10358 -0.00117 0.00000 0.02890 0.02980 -3.07378 D40 1.49918 0.00314 0.00000 0.05340 0.05346 1.55264 D41 -3.10263 0.00544 0.00000 0.14314 0.14216 -2.96047 D42 -0.38230 -0.00040 0.00000 0.01770 0.01841 -0.36389 Item Value Threshold Converged? Maximum Force 0.011397 0.000450 NO RMS Force 0.002746 0.000300 NO Maximum Displacement 0.131019 0.001800 NO RMS Displacement 0.037249 0.001200 NO Predicted change in Energy=-2.467263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581267 -1.550384 1.984121 2 6 0 1.371134 -0.914441 1.039667 3 6 0 0.978492 0.285484 0.476423 4 6 0 -0.682178 -0.344252 -0.714368 5 6 0 -0.753966 -1.701863 -0.452834 6 6 0 -1.075342 -2.164126 0.814417 7 1 0 0.868876 -2.508543 2.373371 8 1 0 2.016686 -1.540376 0.443376 9 1 0 -0.182544 -2.362040 -1.086994 10 1 0 -1.781192 -1.598128 1.392566 11 1 0 -1.067232 -3.217106 1.021557 12 1 0 0.014569 -0.938585 2.660554 13 1 0 1.564407 0.722005 -0.310874 14 1 0 0.397288 0.981971 1.052893 15 1 0 -1.343322 0.323278 -0.192218 16 1 0 -0.348418 0.007074 -1.673147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385751 0.000000 3 C 2.408600 1.382473 0.000000 4 C 3.214482 2.760044 2.138311 0.000000 5 C 2.782902 2.713603 2.795439 1.384436 0.000000 6 C 2.118783 2.756391 3.214508 2.409088 1.386685 7 H 1.073454 2.138269 3.378907 4.077262 3.357349 8 H 2.105807 1.078932 2.100643 3.170954 2.916468 9 H 3.267099 3.005352 3.286588 2.111860 1.079127 10 H 2.435863 3.244861 3.464558 2.686858 2.114581 11 H 2.534175 3.353837 4.092712 3.378609 2.137271 12 H 1.073782 2.113794 2.682894 3.496969 3.296426 13 H 3.375991 2.130556 1.074097 2.519296 3.357103 14 H 2.704414 2.131884 1.074807 2.459131 3.285661 15 H 3.457037 3.227655 2.416470 1.074872 2.125196 16 H 4.082353 3.341468 2.541427 1.074283 2.138715 6 7 8 9 10 6 C 0.000000 7 H 2.515740 0.000000 8 H 3.176063 2.445342 0.000000 9 H 2.109887 3.619541 2.802459 0.000000 10 H 1.073700 2.968787 3.915121 3.047532 0.000000 11 H 1.073192 2.465356 3.557565 2.441270 1.807893 12 H 2.469428 1.810272 3.047377 4.013626 2.295114 13 H 4.069927 4.257391 2.427306 3.628434 4.413361 14 H 3.481872 3.761615 3.058790 4.012198 3.393827 15 H 2.696721 4.415346 3.894463 3.059243 2.528848 16 H 3.380903 4.917769 3.531004 2.446180 3.745412 11 12 13 14 15 11 H 0.000000 12 H 3.008033 0.000000 13 H 4.921127 3.740179 0.000000 14 H 4.447252 2.533689 1.813728 0.000000 15 H 3.752839 3.402128 2.937337 2.239174 0.000000 16 H 4.263035 4.450506 2.454753 2.989615 1.811897 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 -1.051007 1.219733 0.176691 2 6 0 -1.342121 0.016251 -0.445555 3 6 0 -1.094295 -1.188461 0.185700 4 6 0 1.043806 -1.218409 0.187540 5 6 0 1.371125 -0.016004 -0.415575 6 6 0 1.067480 1.190545 0.196744 7 1 0 -1.195538 2.147085 -0.344302 8 1 0 -1.326238 0.009304 -1.524348 9 1 0 1.475939 -0.009908 -1.489582 10 1 0 1.126795 1.240391 1.267645 11 1 0 1.269349 2.116108 -0.307561 12 1 0 -1.167900 1.276391 1.242586 13 1 0 -1.251921 -2.109933 -0.343192 14 1 0 -1.170951 -1.257263 1.255560 15 1 0 1.068011 -1.287762 1.259900 16 1 0 1.202527 -2.146344 -0.329979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5169693 3.8486090 2.4275839 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 229.6978472233 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= 7.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.001795 -0.000083 -0.007672 Ang= -0.90 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=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) = -231.600598510 A.U. after 13 cycles NFock= 13 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 -0.000523737 -0.001438013 -0.003738161 2 6 -0.003702584 0.004519415 -0.001180043 3 6 0.005633415 -0.005596003 -0.000678899 4 6 -0.002239376 -0.006133155 -0.000546122 5 6 0.000355567 0.005231342 -0.000790204 6 6 0.001589148 0.002071837 0.000131251 7 1 0.001509041 0.000492743 0.000255708 8 1 0.003896766 0.002988514 0.004480664 9 1 -0.003727992 0.000947777 -0.000919121 10 1 -0.000276839 0.000141347 0.001858095 11 1 -0.000439024 -0.000572847 -0.001012868 12 1 -0.001829611 -0.000648229 0.000876444 13 1 0.000790916 0.000523242 0.001406731 14 1 0.000746069 -0.000731208 0.000639412 15 1 -0.000522124 -0.000568127 -0.000629075 16 1 -0.001259635 -0.001228636 -0.000153812 ------------------------------------------------------------------- Cartesian Forces: Max 0.006133155 RMS 0.002388234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006743374 RMS 0.001829661 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 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 --- -0.03503 0.00288 0.01247 0.01702 0.02221 Eigenvalues --- 0.03714 0.04052 0.04915 0.05145 0.05911 Eigenvalues --- 0.06141 0.06179 0.06294 0.06602 0.06731 Eigenvalues --- 0.07861 0.07943 0.08154 0.08363 0.08551 Eigenvalues --- 0.09153 0.09615 0.14680 0.15177 0.16460 Eigenvalues --- 0.18819 0.19189 0.31976 0.34885 0.37103 Eigenvalues --- 0.37229 0.37230 0.37230 0.37231 0.37232 Eigenvalues --- 0.37235 0.37256 0.37299 0.37325 0.45088 Eigenvalues --- 0.48174 1.629321000.000001000.000001000.00000 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: R2 R7 D34 A5 D2 1 0.51439 -0.47363 -0.22820 -0.17612 -0.17458 D33 D17 D21 D38 A26 1 -0.16942 -0.16496 0.16199 -0.13805 -0.12807 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03199 -0.08575 -0.00049 -0.03503 2 R2 -0.59009 0.51439 -0.00313 0.00288 3 R3 -0.00001 0.00214 0.00031 0.01247 4 R4 -0.00001 -0.00401 -0.00064 0.01702 5 R5 -0.03132 0.11982 -0.00019 0.02221 6 R6 -0.00002 -0.00936 0.00022 0.03714 7 R7 0.59487 -0.47363 -0.00062 0.04052 8 R8 -0.00001 0.00562 -0.00229 0.04915 9 R9 -0.00001 0.00375 0.00022 0.05145 10 R10 -0.03205 0.12509 0.00140 0.05911 11 R11 -0.00001 0.00541 0.00114 0.06141 12 R12 -0.00001 0.00453 0.00111 0.06179 13 R13 0.03184 -0.08009 -0.00075 0.06294 14 R14 -0.00002 -0.01653 0.00001 0.06602 15 R15 -0.00001 -0.00130 -0.00237 0.06731 16 R16 -0.00001 0.00038 0.00012 0.07861 17 A1 0.12262 -0.07848 -0.00138 0.07943 18 A2 -0.02815 0.01792 -0.00057 0.08154 19 A3 0.00655 0.05617 0.00135 0.08363 20 A4 0.01236 0.08735 0.00110 0.08551 21 A5 -0.04466 -0.17612 0.00064 0.09153 22 A6 -0.02769 0.00960 -0.00218 0.09615 23 A7 -0.00077 0.03991 0.00019 0.14680 24 A8 0.00570 0.01126 -0.00208 0.15177 25 A9 -0.00471 -0.02095 -0.00015 0.16460 26 A10 -0.12315 0.10172 0.00519 0.18819 27 A11 0.02557 -0.05542 0.00427 0.19189 28 A12 -0.01021 -0.03918 -0.00086 0.31976 29 A13 -0.01331 0.06646 -0.00031 0.34885 30 A14 0.04759 0.06578 0.00080 0.37103 31 A15 0.02743 -0.01091 -0.00014 0.37229 32 A16 -0.10427 0.08644 0.00003 0.37230 33 A17 0.04627 0.10144 0.00009 0.37230 34 A18 -0.02456 0.05070 0.00055 0.37231 35 A19 -0.01610 -0.04783 0.00001 0.37232 36 A20 0.03200 -0.04913 -0.00062 0.37235 37 A21 0.02540 -0.01383 -0.00100 0.37256 38 A22 0.00020 0.04519 -0.00005 0.37299 39 A23 -0.00521 -0.02964 0.00164 0.37325 40 A24 0.00516 0.00719 -0.00704 0.45088 41 A25 0.10269 -0.08525 -0.00274 0.48174 42 A26 -0.04422 -0.12807 0.01202 1.62932 43 A27 0.02521 0.05118 0.000001000.00000 44 A28 0.01316 0.04804 0.000001000.00000 45 A29 -0.03395 0.02318 0.000001000.00000 46 A30 -0.02591 0.01263 0.000001000.00000 47 D1 0.06408 -0.11166 0.000001000.00000 48 D2 0.06479 -0.17458 0.000001000.00000 49 D3 0.15091 -0.05060 0.000001000.00000 50 D4 0.15162 -0.11352 0.000001000.00000 51 D5 0.04197 0.12392 0.000001000.00000 52 D6 0.04268 0.06101 0.000001000.00000 53 D7 0.00396 0.05054 0.000001000.00000 54 D8 -0.01763 0.05697 0.000001000.00000 55 D9 0.01500 0.06482 0.000001000.00000 56 D10 -0.00949 0.02600 0.000001000.00000 57 D11 -0.03108 0.03242 0.000001000.00000 58 D12 0.00154 0.04028 0.000001000.00000 59 D13 0.02652 0.03852 0.000001000.00000 60 D14 0.00493 0.04495 0.000001000.00000 61 D15 0.03756 0.05280 0.000001000.00000 62 D16 0.06194 -0.03883 0.000001000.00000 63 D17 0.14864 -0.16496 0.000001000.00000 64 D18 0.03884 0.09089 0.000001000.00000 65 D19 0.06393 0.03227 0.000001000.00000 66 D20 0.15063 -0.09386 0.000001000.00000 67 D21 0.04082 0.16199 0.000001000.00000 68 D22 0.00298 0.05423 0.000001000.00000 69 D23 -0.01768 0.04696 0.000001000.00000 70 D24 0.01444 0.05748 0.000001000.00000 71 D25 -0.00945 0.04587 0.000001000.00000 72 D26 -0.03011 0.03860 0.000001000.00000 73 D27 0.00201 0.04912 0.000001000.00000 74 D28 0.02544 0.05656 0.000001000.00000 75 D29 0.00478 0.04930 0.000001000.00000 76 D30 0.03691 0.05982 0.000001000.00000 77 D31 -0.05451 -0.01254 0.000001000.00000 78 D32 -0.05614 -0.07132 0.000001000.00000 79 D33 -0.04194 -0.16942 0.000001000.00000 80 D34 -0.04357 -0.22820 0.000001000.00000 81 D35 -0.14356 0.08891 0.000001000.00000 82 D36 -0.14519 0.03012 0.000001000.00000 83 D37 -0.05711 0.04710 0.000001000.00000 84 D38 -0.04448 -0.13805 0.000001000.00000 85 D39 -0.14487 0.03262 0.000001000.00000 86 D40 -0.05795 0.09685 0.000001000.00000 87 D41 -0.04532 -0.08829 0.000001000.00000 88 D42 -0.14572 0.08237 0.000001000.00000 RFO step: Lambda0=6.954510497D-06 Lambda=-2.67162278D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06687843 RMS(Int)= 0.00259174 Iteration 2 RMS(Cart)= 0.00287360 RMS(Int)= 0.00076621 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00076620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61869 -0.00039 0.00000 0.00628 0.00629 2.62498 R2 4.00392 0.00010 0.00000 -0.14249 -0.14277 3.86114 R3 2.02853 0.00006 0.00000 0.00094 0.00094 2.02947 R4 2.02915 0.00115 0.00000 0.00423 0.00423 2.03338 R5 2.61249 -0.00603 0.00000 -0.01347 -0.01321 2.59928 R6 2.03889 -0.00188 0.00000 0.01510 0.01510 2.05398 R7 4.04082 0.00616 0.00000 -0.13973 -0.13944 3.90138 R8 2.02975 -0.00039 0.00000 0.00194 0.00194 2.03169 R9 2.03109 -0.00053 0.00000 -0.00079 -0.00079 2.03030 R10 2.61620 -0.00674 0.00000 -0.01885 -0.01897 2.59723 R11 2.03121 -0.00034 0.00000 0.00123 0.00123 2.03244 R12 2.03010 -0.00066 0.00000 -0.00021 -0.00021 2.02989 R13 2.62046 0.00001 0.00000 0.01187 0.01170 2.63216 R14 2.03925 -0.00201 0.00000 0.02203 0.02203 2.06129 R15 2.02900 0.00126 0.00000 0.00351 0.00351 2.03251 R16 2.02804 0.00036 0.00000 0.00305 0.00305 2.03109 A1 1.77454 0.00189 0.00000 0.03332 0.03223 1.80677 A2 2.09908 -0.00170 0.00000 -0.00964 -0.00992 2.08916 A3 2.05860 0.00134 0.00000 0.00597 0.00610 2.06471 A4 1.72249 0.00247 0.00000 0.01402 0.01461 1.73711 A5 1.67114 -0.00378 0.00000 -0.02278 -0.02265 1.64849 A6 2.00594 -0.00001 0.00000 -0.00993 -0.00999 1.99595 A7 2.11076 0.00032 0.00000 -0.02969 -0.03004 2.08072 A8 2.03921 -0.00007 0.00000 0.02382 0.02404 2.06325 A9 2.03566 0.00002 0.00000 0.00891 0.00902 2.04468 A10 1.76384 0.00160 0.00000 0.04636 0.04557 1.80941 A11 2.09030 -0.00025 0.00000 -0.00628 -0.01038 2.07992 A12 2.09152 -0.00086 0.00000 -0.02445 -0.02547 2.06605 A13 1.70636 0.00282 0.00000 0.06867 0.06838 1.77474 A14 1.64041 -0.00259 0.00000 -0.00687 -0.00591 1.63450 A15 2.00949 0.00026 0.00000 -0.01883 -0.02037 1.98912 A16 1.79657 0.00037 0.00000 0.03052 0.02964 1.82621 A17 1.59508 -0.00099 0.00000 0.03550 0.03616 1.63124 A18 1.73089 0.00220 0.00000 0.02871 0.02908 1.75998 A19 2.07754 -0.00018 0.00000 -0.01892 -0.02049 2.05705 A20 2.10065 -0.00081 0.00000 -0.00859 -0.01003 2.09062 A21 2.00595 0.00026 0.00000 -0.01720 -0.01900 1.98695 A22 2.10779 0.00047 0.00000 -0.02489 -0.02563 2.08216 A23 2.05042 -0.00071 0.00000 0.00855 0.00872 2.05913 A24 2.04410 0.00036 0.00000 0.02270 0.02309 2.06719 A25 1.79953 0.00143 0.00000 0.03959 0.03823 1.83776 A26 1.63488 -0.00238 0.00000 -0.03557 -0.03559 1.59929 A27 1.74340 0.00135 0.00000 0.03058 0.03203 1.77543 A28 2.05863 0.00090 0.00000 0.02543 0.02581 2.08444 A29 2.09638 -0.00119 0.00000 -0.03659 -0.03730 2.05908 A30 2.00232 0.00004 0.00000 -0.00752 -0.00741 1.99492 D1 1.20611 -0.00334 0.00000 -0.02283 -0.02317 1.18294 D2 -1.45992 -0.00395 0.00000 -0.03277 -0.03289 -1.49280 D3 3.08080 0.00029 0.00000 0.01303 0.01259 3.09339 D4 0.41478 -0.00032 0.00000 0.00309 0.00287 0.41765 D5 -0.59206 -0.00044 0.00000 -0.01768 -0.01774 -0.60980 D6 3.02510 -0.00105 0.00000 -0.02762 -0.02746 2.99764 D7 -0.00110 -0.00020 0.00000 -0.08817 -0.08827 -0.08937 D8 -2.09224 -0.00071 0.00000 -0.11216 -0.11173 -2.20397 D9 2.16831 -0.00043 0.00000 -0.10120 -0.10037 2.06794 D10 -2.15696 0.00015 0.00000 -0.09341 -0.09406 -2.25102 D11 2.03508 -0.00037 0.00000 -0.11741 -0.11752 1.91756 D12 0.01244 -0.00008 0.00000 -0.10645 -0.10616 -0.09372 D13 2.09539 0.00052 0.00000 -0.08082 -0.08136 2.01403 D14 0.00425 0.00001 0.00000 -0.10481 -0.10482 -0.10057 D15 -2.01839 0.00030 0.00000 -0.09385 -0.09345 -2.11185 D16 -1.21033 0.00386 0.00000 0.10220 0.10227 -1.10807 D17 -3.05496 -0.00049 0.00000 -0.00856 -0.00775 -3.06271 D18 0.55551 0.00149 0.00000 0.11524 0.11455 0.67006 D19 1.45661 0.00444 0.00000 0.11601 0.11593 1.57254 D20 -0.38802 0.00010 0.00000 0.00525 0.00592 -0.38210 D21 -3.06073 0.00207 0.00000 0.12905 0.12822 -2.93251 D22 0.02012 -0.00057 0.00000 -0.08040 -0.08135 -0.06123 D23 2.11879 -0.00098 0.00000 -0.08517 -0.08601 2.03279 D24 -2.14793 -0.00068 0.00000 -0.09294 -0.09389 -2.24182 D25 2.15802 0.00051 0.00000 -0.05190 -0.05099 2.10703 D26 -2.02650 0.00011 0.00000 -0.05667 -0.05564 -2.08214 D27 -0.01004 0.00041 0.00000 -0.06444 -0.06353 -0.07356 D28 -2.09962 0.00070 0.00000 -0.06247 -0.06251 -2.16213 D29 -0.00095 0.00030 0.00000 -0.06724 -0.06716 -0.06811 D30 2.01551 0.00060 0.00000 -0.07501 -0.07505 1.94046 D31 1.14582 -0.00213 0.00000 -0.01861 -0.01884 1.12698 D32 -1.56256 -0.00250 0.00000 -0.04060 -0.04052 -1.60309 D33 -0.58161 -0.00112 0.00000 -0.07297 -0.07239 -0.65400 D34 2.99319 -0.00149 0.00000 -0.09497 -0.09407 2.89912 D35 3.04667 0.00050 0.00000 0.03450 0.03376 3.08043 D36 0.33829 0.00013 0.00000 0.01251 0.01208 0.35036 D37 -1.15725 0.00196 0.00000 0.10019 0.10035 -1.05690 D38 0.61282 0.00030 0.00000 0.09016 0.09040 0.70322 D39 -3.07378 -0.00019 0.00000 0.05115 0.05215 -3.02163 D40 1.55264 0.00207 0.00000 0.11879 0.11863 1.67127 D41 -2.96047 0.00040 0.00000 0.10876 0.10868 -2.85179 D42 -0.36389 -0.00008 0.00000 0.06975 0.07043 -0.29346 Item Value Threshold Converged? Maximum Force 0.006743 0.000450 NO RMS Force 0.001830 0.000300 NO Maximum Displacement 0.184372 0.001800 NO RMS Displacement 0.066359 0.001200 NO Predicted change in Energy=-1.795221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529334 -1.521968 1.967415 2 6 0 1.381116 -0.917951 1.051350 3 6 0 0.983973 0.242810 0.429372 4 6 0 -0.670874 -0.330836 -0.663633 5 6 0 -0.765654 -1.687357 -0.464067 6 6 0 -1.028155 -2.171400 0.815349 7 1 0 0.812311 -2.451775 2.424307 8 1 0 2.095363 -1.544327 0.523239 9 1 0 -0.266040 -2.345514 -1.176128 10 1 0 -1.741524 -1.660708 1.437541 11 1 0 -0.986517 -3.234098 0.970755 12 1 0 -0.082997 -0.890941 2.587636 13 1 0 1.610790 0.669969 -0.332551 14 1 0 0.438443 0.968843 1.003467 15 1 0 -1.337991 0.306348 -0.110729 16 1 0 -0.413054 0.048872 -1.634815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389080 0.000000 3 C 2.384683 1.375481 0.000000 4 C 3.127572 2.737980 2.064521 0.000000 5 C 2.759792 2.738082 2.754083 1.374394 0.000000 6 C 2.043230 2.726062 3.166393 2.388035 1.392878 7 H 1.073949 2.135688 3.357085 4.029093 3.378907 8 H 2.130397 1.086921 2.106623 3.245504 3.029959 9 H 3.345551 3.116523 3.292353 2.117893 1.090787 10 H 2.335982 3.232910 3.473920 2.707357 2.137555 11 H 2.494499 3.313113 4.032967 3.346608 2.121297 12 H 1.076019 2.122388 2.661187 3.351129 3.226947 13 H 3.356185 2.118826 1.075124 2.513407 3.349890 14 H 2.672376 2.109720 1.074389 2.387251 3.264797 15 H 3.338911 3.200450 2.384798 1.075523 2.104110 16 H 4.041250 3.371836 2.500033 1.074172 2.123552 6 7 8 9 10 6 C 0.000000 7 H 2.460623 0.000000 8 H 3.199205 2.466524 0.000000 9 H 2.139419 3.759955 3.017611 0.000000 10 H 1.075557 2.849836 3.946035 3.078518 0.000000 11 H 1.074808 2.441440 3.543104 2.432647 1.806510 12 H 2.381994 1.806780 3.071465 4.039208 2.160086 13 H 4.044141 4.240651 2.422869 3.650650 4.450088 14 H 3.470939 3.722793 3.048283 4.028882 3.443140 15 H 2.663242 4.319427 3.951561 3.052299 2.535605 16 H 3.363222 4.922522 3.672552 2.442354 3.758573 11 12 13 14 15 11 H 0.000000 12 H 2.986811 0.000000 13 H 4.866862 3.719253 0.000000 14 H 4.438051 2.498056 1.802406 0.000000 15 H 3.718589 3.207754 2.979384 2.199102 0.000000 16 H 4.230337 4.338350 2.485477 2.920946 1.801289 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 -0.945943 1.248816 0.211713 2 6 0 -1.353853 0.092296 -0.440678 3 6 0 -1.118396 -1.128747 0.147166 4 6 0 0.941477 -1.245024 0.222319 5 6 0 1.376922 -0.105311 -0.410454 6 6 0 1.093350 1.137131 0.151716 7 1 0 -1.085676 2.203375 -0.260154 8 1 0 -1.432222 0.114128 -1.524550 9 1 0 1.572790 -0.158064 -1.482214 10 1 0 1.162302 1.263029 1.217651 11 1 0 1.343640 2.015721 -0.414541 12 1 0 -0.996670 1.273246 1.286258 13 1 0 -1.367664 -2.025887 -0.390326 14 1 0 -1.230552 -1.212740 1.212378 15 1 0 0.966314 -1.263732 1.297393 16 1 0 1.106396 -2.204037 -0.232589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910557 3.9366855 2.4805097 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 231.2969774088 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= 7.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 0.002718 -0.001289 0.025857 Ang= 2.98 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=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) = -231.600257558 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0014 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 0.004531674 -0.005422295 -0.000679861 2 6 0.001079733 -0.004717233 0.000909307 3 6 0.010015609 0.008711488 0.000519533 4 6 -0.008859717 0.004454460 -0.010848503 5 6 0.000172656 -0.007232013 -0.000385712 6 6 0.000514467 -0.005806677 -0.003467763 7 1 0.001224871 0.000293509 0.001017377 8 1 -0.003263836 0.003957267 0.007032659 9 1 -0.004517680 0.005524530 0.008061866 10 1 -0.000919631 0.000052998 -0.002875255 11 1 -0.002079251 -0.000265156 0.001016341 12 1 0.002192887 0.000255697 0.000140378 13 1 -0.000942340 -0.000269841 -0.000721318 14 1 -0.001440582 -0.000106629 -0.000370587 15 1 0.001769043 0.000712548 0.001151898 16 1 0.000522097 -0.000142653 -0.000500360 ------------------------------------------------------------------- Cartesian Forces: Max 0.010848503 RMS 0.004053281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010665371 RMS 0.002655980 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 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 --- -0.03505 0.00610 0.01206 0.01836 0.02213 Eigenvalues --- 0.03624 0.04148 0.04852 0.05227 0.05965 Eigenvalues --- 0.06072 0.06346 0.06437 0.06586 0.06794 Eigenvalues --- 0.07800 0.07971 0.08242 0.08439 0.08745 Eigenvalues --- 0.09449 0.10054 0.14703 0.15690 0.16471 Eigenvalues --- 0.19191 0.19315 0.31732 0.34877 0.37026 Eigenvalues --- 0.37229 0.37230 0.37230 0.37231 0.37233 Eigenvalues --- 0.37236 0.37258 0.37297 0.37331 0.45274 Eigenvalues --- 0.48325 1.607041000.000001000.000001000.00000 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: R2 R7 D34 D2 A5 1 0.51379 -0.47949 -0.22532 -0.17656 -0.17566 D33 D21 D17 D38 A26 1 -0.16732 0.16024 -0.15856 -0.13425 -0.12674 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03050 -0.08614 0.00027 -0.03505 2 R2 -0.59116 0.51379 0.00132 0.00610 3 R3 0.00000 0.00224 -0.00044 0.01206 4 R4 -0.00001 -0.00407 0.00227 0.01836 5 R5 -0.03206 0.12062 0.00019 0.02213 6 R6 -0.00002 -0.00966 -0.00108 0.03624 7 R7 0.59376 -0.47949 -0.00021 0.04148 8 R8 -0.00001 0.00568 0.00068 0.04852 9 R9 -0.00001 0.00381 0.00070 0.05227 10 R10 -0.03074 0.12659 -0.00205 0.05965 11 R11 -0.00001 0.00544 0.00113 0.06072 12 R12 -0.00001 0.00463 0.00214 0.06346 13 R13 0.03243 -0.07921 0.00024 0.06437 14 R14 -0.00003 -0.01706 -0.00059 0.06586 15 R15 -0.00001 -0.00137 0.00251 0.06794 16 R16 -0.00001 0.00048 -0.00083 0.07800 17 A1 0.12389 -0.07739 0.00091 0.07971 18 A2 -0.03249 0.01987 -0.00093 0.08242 19 A3 0.00816 0.05639 -0.00094 0.08439 20 A4 0.01233 0.08811 0.00358 0.08745 21 A5 -0.04608 -0.17566 0.00365 0.09449 22 A6 -0.02791 0.01088 0.00530 0.10054 23 A7 0.00437 0.03690 -0.00018 0.14703 24 A8 0.00338 0.01221 0.00155 0.15690 25 A9 -0.00756 -0.01928 -0.00021 0.16471 26 A10 -0.12339 0.10255 -0.00084 0.19191 27 A11 0.03298 -0.06525 0.00341 0.19315 28 A12 -0.00618 -0.04781 0.00198 0.31732 29 A13 -0.01180 0.06771 0.00066 0.34877 30 A14 0.04522 0.06614 -0.00070 0.37026 31 A15 0.02789 -0.02054 -0.00009 0.37229 32 A16 -0.10496 0.08865 -0.00011 0.37230 33 A17 0.04590 0.10258 0.00032 0.37230 34 A18 -0.02451 0.05065 -0.00004 0.37231 35 A19 -0.01346 -0.05604 -0.00044 0.37233 36 A20 0.03799 -0.05741 0.00042 0.37236 37 A21 0.02639 -0.02250 0.00081 0.37258 38 A22 -0.00411 0.04687 0.00001 0.37297 39 A23 -0.00317 -0.03110 -0.00131 0.37331 40 A24 0.00742 0.00594 0.00939 0.45274 41 A25 0.10321 -0.08261 0.00993 0.48325 42 A26 -0.04481 -0.12674 0.01811 1.60704 43 A27 0.02550 0.05127 0.000001000.00000 44 A28 0.01185 0.05068 0.000001000.00000 45 A29 -0.03575 0.02349 0.000001000.00000 46 A30 -0.02580 0.01464 0.000001000.00000 47 D1 0.06321 -0.11285 0.000001000.00000 48 D2 0.06479 -0.17656 0.000001000.00000 49 D3 0.14912 -0.04806 0.000001000.00000 50 D4 0.15070 -0.11176 0.000001000.00000 51 D5 0.04012 0.12303 0.000001000.00000 52 D6 0.04169 0.05932 0.000001000.00000 53 D7 0.00043 0.05283 0.000001000.00000 54 D8 -0.01749 0.05843 0.000001000.00000 55 D9 0.01666 0.06751 0.000001000.00000 56 D10 -0.01411 0.02385 0.000001000.00000 57 D11 -0.03203 0.02945 0.000001000.00000 58 D12 0.00212 0.03853 0.000001000.00000 59 D13 0.02281 0.03723 0.000001000.00000 60 D14 0.00489 0.04284 0.000001000.00000 61 D15 0.03904 0.05192 0.000001000.00000 62 D16 0.06327 -0.03429 0.000001000.00000 63 D17 0.14828 -0.15856 0.000001000.00000 64 D18 0.04055 0.08914 0.000001000.00000 65 D19 0.06454 0.03681 0.000001000.00000 66 D20 0.14955 -0.08746 0.000001000.00000 67 D21 0.04182 0.16024 0.000001000.00000 68 D22 0.00786 0.04615 0.000001000.00000 69 D23 -0.01407 0.04098 0.000001000.00000 70 D24 0.02029 0.05032 0.000001000.00000 71 D25 -0.01195 0.04580 0.000001000.00000 72 D26 -0.03388 0.04063 0.000001000.00000 73 D27 0.00048 0.04997 0.000001000.00000 74 D28 0.02664 0.05311 0.000001000.00000 75 D29 0.00471 0.04794 0.000001000.00000 76 D30 0.03907 0.05728 0.000001000.00000 77 D31 -0.05468 -0.01335 0.000001000.00000 78 D32 -0.05681 -0.07135 0.000001000.00000 79 D33 -0.04177 -0.16732 0.000001000.00000 80 D34 -0.04389 -0.22532 0.000001000.00000 81 D35 -0.14193 0.08513 0.000001000.00000 82 D36 -0.14405 0.02713 0.000001000.00000 83 D37 -0.05917 0.05149 0.000001000.00000 84 D38 -0.04418 -0.13425 0.000001000.00000 85 D39 -0.14353 0.03243 0.000001000.00000 86 D40 -0.05953 0.10113 0.000001000.00000 87 D41 -0.04454 -0.08461 0.000001000.00000 88 D42 -0.14390 0.08208 0.000001000.00000 RFO step: Lambda0=2.041203384D-06 Lambda=-2.07936043D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02500528 RMS(Int)= 0.00039304 Iteration 2 RMS(Cart)= 0.00044238 RMS(Int)= 0.00014318 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62498 -0.00070 0.00000 0.00019 0.00015 2.62513 R2 3.86114 0.00638 0.00000 0.09267 0.09264 3.95378 R3 2.02947 0.00050 0.00000 0.00071 0.00071 2.03018 R4 2.03338 -0.00102 0.00000 -0.00156 -0.00156 2.03182 R5 2.59928 0.00790 0.00000 0.01395 0.01400 2.61328 R6 2.05398 -0.00784 0.00000 -0.01032 -0.01032 2.04367 R7 3.90138 0.00919 0.00000 0.06045 0.06048 3.96186 R8 2.03169 -0.00015 0.00000 -0.00127 -0.00127 2.03042 R9 2.03030 0.00046 0.00000 0.00039 0.00039 2.03069 R10 2.59723 0.00764 0.00000 0.01618 0.01614 2.61337 R11 2.03244 -0.00008 0.00000 -0.00081 -0.00081 2.03163 R12 2.02989 0.00053 0.00000 0.00005 0.00005 2.02994 R13 2.63216 -0.00078 0.00000 -0.00154 -0.00152 2.63064 R14 2.06129 -0.01067 0.00000 -0.01403 -0.01403 2.04726 R15 2.03251 -0.00103 0.00000 -0.00090 -0.00090 2.03161 R16 2.03109 0.00033 0.00000 -0.00030 -0.00030 2.03079 A1 1.80677 0.00044 0.00000 -0.01469 -0.01483 1.79194 A2 2.08916 -0.00003 0.00000 0.00488 0.00484 2.09400 A3 2.06471 -0.00124 0.00000 -0.00554 -0.00552 2.05919 A4 1.73711 0.00196 0.00000 -0.00304 -0.00297 1.73414 A5 1.64849 -0.00020 0.00000 0.00907 0.00908 1.65757 A6 1.99595 0.00008 0.00000 0.00586 0.00584 2.00179 A7 2.08072 0.00535 0.00000 0.01499 0.01506 2.09578 A8 2.06325 -0.00454 0.00000 -0.01574 -0.01579 2.04746 A9 2.04468 -0.00048 0.00000 0.00205 0.00203 2.04671 A10 1.80941 -0.00083 0.00000 -0.01332 -0.01328 1.79613 A11 2.07992 0.00018 0.00000 0.01132 0.01071 2.09063 A12 2.06605 0.00075 0.00000 0.00905 0.00879 2.07484 A13 1.77474 0.00087 0.00000 -0.02661 -0.02652 1.74822 A14 1.63450 -0.00188 0.00000 -0.00924 -0.00918 1.62532 A15 1.98912 0.00010 0.00000 0.00749 0.00701 1.99613 A16 1.82621 -0.00223 0.00000 -0.01243 -0.01249 1.81373 A17 1.63124 -0.00123 0.00000 -0.02299 -0.02281 1.60843 A18 1.75998 0.00137 0.00000 -0.01015 -0.01013 1.74985 A19 2.05705 0.00063 0.00000 0.01227 0.01181 2.06886 A20 2.09062 0.00050 0.00000 0.00552 0.00529 2.09591 A21 1.98695 0.00007 0.00000 0.00798 0.00756 1.99451 A22 2.08216 0.00642 0.00000 0.01308 0.01292 2.09508 A23 2.05913 -0.00191 0.00000 -0.00126 -0.00123 2.05790 A24 2.06719 -0.00439 0.00000 -0.01531 -0.01521 2.05198 A25 1.83776 -0.00073 0.00000 -0.01979 -0.01984 1.81792 A26 1.59929 0.00155 0.00000 0.02471 0.02468 1.62396 A27 1.77543 0.00095 0.00000 -0.01907 -0.01887 1.75656 A28 2.08444 -0.00189 0.00000 -0.01209 -0.01199 2.07245 A29 2.05908 0.00116 0.00000 0.01663 0.01634 2.07542 A30 1.99492 -0.00029 0.00000 0.00349 0.00361 1.99852 D1 1.18294 -0.00186 0.00000 0.00744 0.00743 1.19037 D2 -1.49280 -0.00246 0.00000 0.00399 0.00403 -1.48877 D3 3.09339 0.00085 0.00000 -0.00422 -0.00429 3.08911 D4 0.41765 0.00025 0.00000 -0.00768 -0.00768 0.40997 D5 -0.60980 -0.00143 0.00000 0.00756 0.00752 -0.60228 D6 2.99764 -0.00203 0.00000 0.00410 0.00413 3.00177 D7 -0.08937 -0.00002 0.00000 0.02903 0.02890 -0.06047 D8 -2.20397 0.00160 0.00000 0.03740 0.03744 -2.16653 D9 2.06794 0.00141 0.00000 0.03027 0.03047 2.09841 D10 -2.25102 -0.00093 0.00000 0.03026 0.03008 -2.22094 D11 1.91756 0.00069 0.00000 0.03863 0.03862 1.95618 D12 -0.09372 0.00050 0.00000 0.03151 0.03165 -0.06206 D13 2.01403 -0.00129 0.00000 0.02272 0.02255 2.03658 D14 -0.10057 0.00033 0.00000 0.03109 0.03108 -0.06949 D15 -2.11185 0.00013 0.00000 0.02397 0.02412 -2.08773 D16 -1.10807 0.00238 0.00000 -0.03375 -0.03376 -1.14183 D17 -3.06271 0.00179 0.00000 0.00319 0.00335 -3.05936 D18 0.67006 -0.00009 0.00000 -0.04953 -0.04965 0.62042 D19 1.57254 0.00189 0.00000 -0.03505 -0.03504 1.53750 D20 -0.38210 0.00129 0.00000 0.00189 0.00207 -0.38003 D21 -2.93251 -0.00058 0.00000 -0.05083 -0.05093 -2.98344 D22 -0.06123 0.00038 0.00000 0.02156 0.02153 -0.03970 D23 2.03279 0.00015 0.00000 0.02405 0.02405 2.05683 D24 -2.24182 0.00013 0.00000 0.02517 0.02516 -2.21666 D25 2.10703 0.00061 0.00000 0.01701 0.01706 2.12410 D26 -2.08214 0.00038 0.00000 0.01950 0.01959 -2.06255 D27 -0.07356 0.00037 0.00000 0.02062 0.02070 -0.05286 D28 -2.16213 0.00037 0.00000 0.01787 0.01790 -2.14423 D29 -0.06811 0.00014 0.00000 0.02036 0.02042 -0.04769 D30 1.94046 0.00012 0.00000 0.02148 0.02154 1.96200 D31 1.12698 -0.00150 0.00000 0.01739 0.01742 1.14440 D32 -1.60309 -0.00075 0.00000 0.03020 0.03025 -1.57283 D33 -0.65400 0.00106 0.00000 0.04757 0.04775 -0.60625 D34 2.89912 0.00181 0.00000 0.06039 0.06058 2.95970 D35 3.08043 -0.00113 0.00000 -0.00155 -0.00164 3.07879 D36 0.35036 -0.00038 0.00000 0.01126 0.01119 0.36156 D37 -1.05690 0.00055 0.00000 -0.03895 -0.03896 -1.09586 D38 0.70322 0.00124 0.00000 -0.02609 -0.02604 0.67718 D39 -3.02163 -0.00072 0.00000 -0.01017 -0.01003 -3.03166 D40 1.67127 0.00041 0.00000 -0.04849 -0.04850 1.62277 D41 -2.85179 0.00109 0.00000 -0.03563 -0.03559 -2.88738 D42 -0.29346 -0.00087 0.00000 -0.01971 -0.01957 -0.31303 Item Value Threshold Converged? Maximum Force 0.010665 0.000450 NO RMS Force 0.002656 0.000300 NO Maximum Displacement 0.080655 0.001800 NO RMS Displacement 0.025048 0.001200 NO Predicted change in Energy=-1.096365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554499 -1.531650 1.980976 2 6 0 1.382393 -0.917645 1.049656 3 6 0 0.987722 0.259851 0.441284 4 6 0 -0.680201 -0.330228 -0.683558 5 6 0 -0.764993 -1.692835 -0.463046 6 6 0 -1.055065 -2.176051 0.809836 7 1 0 0.840636 -2.471032 2.416707 8 1 0 2.072111 -1.549065 0.506372 9 1 0 -0.231983 -2.350122 -1.139471 10 1 0 -1.776207 -1.651251 1.410118 11 1 0 -1.016080 -3.235661 0.984689 12 1 0 -0.040316 -0.903126 2.619093 13 1 0 1.595773 0.690522 -0.332822 14 1 0 0.423724 0.974992 1.011578 15 1 0 -1.333684 0.321019 -0.131597 16 1 0 -0.399806 0.042250 -1.651306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389160 0.000000 3 C 2.401627 1.382888 0.000000 4 C 3.172954 2.757423 2.096528 0.000000 5 C 2.782137 2.738696 2.775393 1.382936 0.000000 6 C 2.092251 2.753598 3.200380 2.403708 1.392074 7 H 1.074325 2.139004 3.373671 4.062958 3.387715 8 H 2.116106 1.081462 2.110051 3.236776 3.001600 9 H 3.320487 3.074162 3.286096 2.118662 1.083364 10 H 2.402576 3.262646 3.497178 2.707362 2.129090 11 H 2.522490 3.336179 4.065602 3.367106 2.130562 12 H 1.075194 2.118358 2.674365 3.412501 3.263186 13 H 3.372827 2.131426 1.074450 2.518929 3.357167 14 H 2.690741 2.121926 1.074595 2.407433 3.271829 15 H 3.385348 3.210409 2.391832 1.075092 2.118697 16 H 4.072018 3.375326 2.520221 1.074197 2.134442 6 7 8 9 10 6 C 0.000000 7 H 2.502545 0.000000 8 H 3.203815 2.452740 0.000000 9 H 2.123102 3.716386 2.942675 0.000000 10 H 1.075080 2.921152 3.954333 3.061609 0.000000 11 H 1.074648 2.466318 3.551101 2.431264 1.808076 12 H 2.433817 1.809797 3.056661 4.032039 2.243799 13 H 4.068151 4.257413 2.438626 3.638254 4.460043 14 H 3.486630 3.744767 3.056677 4.014143 3.449012 15 H 2.683148 4.360857 3.937469 3.060156 2.542157 16 H 3.377491 4.940042 3.646674 2.452262 3.759620 11 12 13 14 15 11 H 0.000000 12 H 3.010667 0.000000 13 H 4.896175 3.732331 0.000000 14 H 4.450096 2.515306 1.806109 0.000000 15 H 3.741249 3.276832 2.959517 2.196136 0.000000 16 H 4.251231 4.388539 2.478103 2.939244 1.805369 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 -0.994997 1.241241 0.204053 2 6 0 -1.356623 0.065187 -0.440844 3 6 0 -1.110636 -1.157145 0.157298 4 6 0 0.983589 -1.239240 0.211277 5 6 0 1.378547 -0.071375 -0.415311 6 6 0 1.095384 1.161439 0.165946 7 1 0 -1.142600 2.187568 -0.282621 8 1 0 -1.407530 0.086986 -1.520888 9 1 0 1.529184 -0.097284 -1.487838 10 1 0 1.175802 1.260369 1.233439 11 1 0 1.318275 2.058087 -0.382879 12 1 0 -1.067558 1.271445 1.276370 13 1 0 -1.322293 -2.065005 -0.376963 14 1 0 -1.200023 -1.239844 1.224971 15 1 0 0.994994 -1.274811 1.285721 16 1 0 1.150160 -2.188150 -0.263825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5392345 3.8721743 2.4412014 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 230.0576415662 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= 7.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.001649 -0.000389 -0.010019 Ang= -1.16 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=4724561. 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) = -231.601368227 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.003855835 -0.001044039 -0.003390057 2 6 -0.004022687 -0.000119840 0.000716914 3 6 0.006252956 -0.000414278 0.000954689 4 6 -0.004270972 -0.002697913 -0.004823774 5 6 -0.000202466 0.000328299 0.003656709 6 6 0.001280699 -0.001107594 -0.004740101 7 1 0.000887020 0.000611579 0.000101023 8 1 0.000622454 0.003431990 0.004521328 9 1 -0.003630627 0.003267031 0.002579404 10 1 0.000801682 0.000479013 0.000035886 11 1 -0.001461481 0.000046992 -0.000135790 12 1 -0.000389228 -0.000674559 0.000141448 13 1 0.000416052 -0.000423458 0.000358489 14 1 0.000084221 -0.000341332 0.000439286 15 1 -0.000220346 -0.000532173 -0.000093169 16 1 -0.000003112 -0.000809719 -0.000322286 ------------------------------------------------------------------- Cartesian Forces: Max 0.006252956 RMS 0.002244573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006316030 RMS 0.001563494 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 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 --- -0.03504 0.00474 0.01173 0.01585 0.02217 Eigenvalues --- 0.03727 0.04103 0.04893 0.05200 0.06030 Eigenvalues --- 0.06099 0.06316 0.06345 0.06584 0.06937 Eigenvalues --- 0.07828 0.07968 0.08210 0.08434 0.08772 Eigenvalues --- 0.09383 0.10056 0.14712 0.15463 0.16491 Eigenvalues --- 0.19097 0.19269 0.31844 0.34895 0.37085 Eigenvalues --- 0.37229 0.37230 0.37231 0.37231 0.37232 Eigenvalues --- 0.37237 0.37262 0.37299 0.37331 0.45301 Eigenvalues --- 0.48704 1.607201000.000001000.000001000.00000 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: R2 R7 D34 A5 D2 1 0.53348 -0.46436 -0.21144 -0.17672 -0.17658 D17 D33 D21 D38 D5 1 -0.16399 -0.15480 0.15231 -0.14393 0.12882 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03095 -0.08688 0.00068 -0.03504 2 R2 -0.59338 0.53348 0.00106 0.00474 3 R3 0.00000 0.00210 -0.00053 0.01173 4 R4 0.00000 -0.00405 0.00081 0.01585 5 R5 -0.03209 0.11945 0.00006 0.02217 6 R6 0.00001 -0.01018 0.00020 0.03727 7 R7 0.59200 -0.46436 -0.00019 0.04103 8 R8 0.00000 0.00538 -0.00019 0.04893 9 R9 0.00000 0.00366 0.00000 0.05200 10 R10 -0.03111 0.12529 0.00013 0.06030 11 R11 0.00000 0.00521 -0.00026 0.06099 12 R12 0.00000 0.00435 0.00000 0.06316 13 R13 0.03204 -0.08083 -0.00026 0.06345 14 R14 0.00001 -0.01773 -0.00007 0.06584 15 R15 0.00000 -0.00122 -0.00046 0.06937 16 R16 0.00000 0.00021 -0.00011 0.07828 17 A1 0.12380 -0.08126 -0.00006 0.07968 18 A2 -0.03124 0.01973 -0.00006 0.08210 19 A3 0.00812 0.05676 0.00018 0.08434 20 A4 0.01256 0.08704 -0.00039 0.08772 21 A5 -0.04608 -0.17672 0.00000 0.09383 22 A6 -0.02798 0.01201 -0.00003 0.10056 23 A7 0.00301 0.04004 0.00001 0.14712 24 A8 0.00392 0.01041 0.00039 0.15463 25 A9 -0.00697 -0.01919 0.00001 0.16491 26 A10 -0.12259 0.09939 0.00017 0.19097 27 A11 0.03026 -0.05861 -0.00023 0.19269 28 A12 -0.00824 -0.04337 -0.00028 0.31844 29 A13 -0.01218 0.06371 -0.00010 0.34895 30 A14 0.04561 0.06267 -0.00005 0.37085 31 A15 0.02746 -0.01434 0.00012 0.37229 32 A16 -0.10341 0.08467 -0.00006 0.37230 33 A17 0.04532 0.09669 -0.00002 0.37231 34 A18 -0.02478 0.04970 -0.00009 0.37231 35 A19 -0.01497 -0.05042 0.00009 0.37232 36 A20 0.03555 -0.05251 -0.00014 0.37237 37 A21 0.02567 -0.01634 -0.00031 0.37262 38 A22 -0.00317 0.04788 0.00001 0.37299 39 A23 -0.00371 -0.03071 -0.00012 0.37331 40 A24 0.00678 0.00459 0.00057 0.45301 41 A25 0.10365 -0.08789 -0.00280 0.48704 42 A26 -0.04522 -0.12383 0.01426 1.60720 43 A27 0.02545 0.04632 0.000001000.00000 44 A28 0.01186 0.04981 0.000001000.00000 45 A29 -0.03421 0.02508 0.000001000.00000 46 A30 -0.02616 0.01511 0.000001000.00000 47 D1 0.06159 -0.10915 0.000001000.00000 48 D2 0.06351 -0.17658 0.000001000.00000 49 D3 0.14843 -0.04898 0.000001000.00000 50 D4 0.15035 -0.11641 0.000001000.00000 51 D5 0.03966 0.12882 0.000001000.00000 52 D6 0.04158 0.06139 0.000001000.00000 53 D7 0.00163 0.05771 0.000001000.00000 54 D8 -0.01808 0.06408 0.000001000.00000 55 D9 0.01561 0.07061 0.000001000.00000 56 D10 -0.01250 0.03154 0.000001000.00000 57 D11 -0.03222 0.03791 0.000001000.00000 58 D12 0.00148 0.04444 0.000001000.00000 59 D13 0.02447 0.04368 0.000001000.00000 60 D14 0.00476 0.05005 0.000001000.00000 61 D15 0.03845 0.05658 0.000001000.00000 62 D16 0.06368 -0.04286 0.000001000.00000 63 D17 0.14987 -0.16399 0.000001000.00000 64 D18 0.04090 0.07731 0.000001000.00000 65 D19 0.06457 0.03214 0.000001000.00000 66 D20 0.15076 -0.08899 0.000001000.00000 67 D21 0.04179 0.15231 0.000001000.00000 68 D22 0.00625 0.05194 0.000001000.00000 69 D23 -0.01482 0.04482 0.000001000.00000 70 D24 0.01819 0.05541 0.000001000.00000 71 D25 -0.01102 0.05016 0.000001000.00000 72 D26 -0.03209 0.04303 0.000001000.00000 73 D27 0.00092 0.05363 0.000001000.00000 74 D28 0.02563 0.05880 0.000001000.00000 75 D29 0.00455 0.05167 0.000001000.00000 76 D30 0.03756 0.06226 0.000001000.00000 77 D31 -0.05610 -0.00671 0.000001000.00000 78 D32 -0.05748 -0.06336 0.000001000.00000 79 D33 -0.04300 -0.15480 0.000001000.00000 80 D34 -0.04439 -0.21144 0.000001000.00000 81 D35 -0.14376 0.09057 0.000001000.00000 82 D36 -0.14514 0.03392 0.000001000.00000 83 D37 -0.05672 0.03987 0.000001000.00000 84 D38 -0.04316 -0.14393 0.000001000.00000 85 D39 -0.14308 0.03082 0.000001000.00000 86 D40 -0.05782 0.08791 0.000001000.00000 87 D41 -0.04426 -0.09590 0.000001000.00000 88 D42 -0.14418 0.07886 0.000001000.00000 RFO step: Lambda0=1.316562761D-05 Lambda=-4.34758155D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02160769 RMS(Int)= 0.00029180 Iteration 2 RMS(Cart)= 0.00031153 RMS(Int)= 0.00010895 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62513 -0.00358 0.00000 -0.00922 -0.00920 2.61593 R2 3.95378 0.00212 0.00000 0.01511 0.01513 3.96891 R3 2.03018 -0.00026 0.00000 -0.00205 -0.00205 2.02813 R4 2.03182 -0.00010 0.00000 -0.00076 -0.00076 2.03106 R5 2.61328 -0.00184 0.00000 -0.01620 -0.01616 2.59712 R6 2.04367 -0.00388 0.00000 -0.00098 -0.00098 2.04269 R7 3.96186 0.00632 0.00000 0.07431 0.07429 4.03616 R8 2.03042 -0.00019 0.00000 -0.00188 -0.00188 2.02854 R9 2.03069 -0.00004 0.00000 -0.00029 -0.00029 2.03041 R10 2.61337 -0.00237 0.00000 -0.01672 -0.01676 2.59661 R11 2.03163 -0.00024 0.00000 -0.00163 -0.00163 2.03000 R12 2.02994 0.00001 0.00000 -0.00089 -0.00089 2.02905 R13 2.63064 -0.00394 0.00000 -0.01248 -0.01249 2.61815 R14 2.04726 -0.00538 0.00000 -0.00145 -0.00145 2.04581 R15 2.03161 -0.00028 0.00000 -0.00150 -0.00150 2.03010 R16 2.03079 -0.00012 0.00000 -0.00169 -0.00169 2.02910 A1 1.79194 0.00105 0.00000 -0.00471 -0.00487 1.78707 A2 2.09400 -0.00076 0.00000 -0.00102 -0.00113 2.09288 A3 2.05919 0.00039 0.00000 0.00971 0.00963 2.06882 A4 1.73414 0.00168 0.00000 -0.01320 -0.01318 1.72096 A5 1.65757 -0.00215 0.00000 -0.00823 -0.00813 1.64944 A6 2.00179 0.00002 0.00000 0.00527 0.00510 2.00689 A7 2.09578 0.00251 0.00000 0.00614 0.00605 2.10183 A8 2.04746 -0.00145 0.00000 0.00219 0.00215 2.04961 A9 2.04671 -0.00078 0.00000 -0.00158 -0.00160 2.04512 A10 1.79613 0.00020 0.00000 -0.01975 -0.01986 1.77627 A11 2.09063 -0.00060 0.00000 0.00808 0.00770 2.09833 A12 2.07484 -0.00004 0.00000 0.00298 0.00268 2.07753 A13 1.74822 0.00185 0.00000 -0.01354 -0.01340 1.73481 A14 1.62532 -0.00155 0.00000 -0.00754 -0.00754 1.61778 A15 1.99613 0.00037 0.00000 0.01035 0.01010 2.00623 A16 1.81373 -0.00084 0.00000 -0.01754 -0.01774 1.79598 A17 1.60843 -0.00047 0.00000 -0.01359 -0.01358 1.59484 A18 1.74985 0.00162 0.00000 -0.00632 -0.00616 1.74369 A19 2.06886 -0.00029 0.00000 0.00224 0.00191 2.07077 A20 2.09591 -0.00016 0.00000 0.00689 0.00669 2.10260 A21 1.99451 0.00032 0.00000 0.01060 0.01039 2.00490 A22 2.09508 0.00337 0.00000 0.00111 0.00098 2.09606 A23 2.05790 -0.00165 0.00000 -0.00122 -0.00117 2.05673 A24 2.05198 -0.00156 0.00000 0.00201 0.00205 2.05404 A25 1.81792 0.00025 0.00000 -0.00971 -0.00990 1.80802 A26 1.62396 -0.00112 0.00000 -0.00659 -0.00654 1.61742 A27 1.75656 0.00119 0.00000 -0.01598 -0.01582 1.74074 A28 2.07245 -0.00010 0.00000 -0.00003 -0.00016 2.07229 A29 2.07542 -0.00005 0.00000 0.01114 0.01095 2.08637 A30 1.99852 -0.00004 0.00000 0.00635 0.00614 2.00467 D1 1.19037 -0.00221 0.00000 0.01046 0.01046 1.20082 D2 -1.48877 -0.00265 0.00000 -0.00482 -0.00482 -1.49359 D3 3.08911 0.00024 0.00000 -0.00949 -0.00953 3.07957 D4 0.40997 -0.00020 0.00000 -0.02477 -0.02481 0.38516 D5 -0.60228 -0.00043 0.00000 0.01962 0.01969 -0.58259 D6 3.00177 -0.00087 0.00000 0.00434 0.00442 3.00618 D7 -0.06047 -0.00013 0.00000 0.03109 0.03110 -0.02937 D8 -2.16653 0.00029 0.00000 0.03532 0.03535 -2.13119 D9 2.09841 0.00042 0.00000 0.03271 0.03275 2.13116 D10 -2.22094 -0.00031 0.00000 0.03886 0.03885 -2.18209 D11 1.95618 0.00011 0.00000 0.04309 0.04310 1.99928 D12 -0.06206 0.00024 0.00000 0.04048 0.04051 -0.02155 D13 2.03658 -0.00014 0.00000 0.03765 0.03761 2.07419 D14 -0.06949 0.00028 0.00000 0.04187 0.04186 -0.02763 D15 -2.08773 0.00041 0.00000 0.03927 0.03927 -2.04846 D16 -1.14183 0.00254 0.00000 -0.02892 -0.02885 -1.17068 D17 -3.05936 0.00038 0.00000 -0.00216 -0.00200 -3.06136 D18 0.62042 0.00080 0.00000 -0.04887 -0.04890 0.57151 D19 1.53750 0.00281 0.00000 -0.01268 -0.01265 1.52485 D20 -0.38003 0.00065 0.00000 0.01409 0.01419 -0.36583 D21 -2.98344 0.00107 0.00000 -0.03263 -0.03271 -3.01615 D22 -0.03970 0.00022 0.00000 0.02062 0.02056 -0.01914 D23 2.05683 -0.00039 0.00000 0.01549 0.01550 2.07234 D24 -2.21666 0.00004 0.00000 0.02259 0.02253 -2.19413 D25 2.12410 0.00038 0.00000 0.01673 0.01678 2.14088 D26 -2.06255 -0.00023 0.00000 0.01160 0.01172 -2.05083 D27 -0.05286 0.00020 0.00000 0.01870 0.01874 -0.03412 D28 -2.14423 0.00069 0.00000 0.02368 0.02364 -2.12059 D29 -0.04769 0.00008 0.00000 0.01856 0.01858 -0.02911 D30 1.96200 0.00050 0.00000 0.02566 0.02560 1.98760 D31 1.14440 -0.00173 0.00000 0.01601 0.01592 1.16032 D32 -1.57283 -0.00173 0.00000 0.01064 0.01062 -1.56222 D33 -0.60625 -0.00057 0.00000 0.04190 0.04193 -0.56433 D34 2.95970 -0.00057 0.00000 0.03653 0.03662 2.99632 D35 3.07879 -0.00038 0.00000 -0.00109 -0.00124 3.07755 D36 0.36156 -0.00038 0.00000 -0.00645 -0.00654 0.35502 D37 -1.09586 0.00103 0.00000 -0.04630 -0.04629 -1.14215 D38 0.67718 -0.00021 0.00000 -0.06015 -0.06019 0.61699 D39 -3.03166 -0.00060 0.00000 -0.02517 -0.02503 -3.05669 D40 1.62277 0.00100 0.00000 -0.04171 -0.04176 1.58101 D41 -2.88738 -0.00023 0.00000 -0.05557 -0.05565 -2.94303 D42 -0.31303 -0.00062 0.00000 -0.02059 -0.02050 -0.33353 Item Value Threshold Converged? Maximum Force 0.006316 0.000450 NO RMS Force 0.001563 0.000300 NO Maximum Displacement 0.079179 0.001800 NO RMS Displacement 0.021674 0.001200 NO Predicted change in Energy=-2.218678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564608 -1.536172 1.976005 2 6 0 1.378058 -0.917245 1.042471 3 6 0 0.993559 0.266905 0.460454 4 6 0 -0.692048 -0.344935 -0.699807 5 6 0 -0.756312 -1.696156 -0.458700 6 6 0 -1.065686 -2.161716 0.808994 7 1 0 0.845596 -2.488677 2.382977 8 1 0 2.061465 -1.542303 0.485067 9 1 0 -0.199431 -2.353735 -1.114052 10 1 0 -1.768585 -1.609352 1.404740 11 1 0 -1.036769 -3.216619 1.007221 12 1 0 -0.029038 -0.921308 2.627696 13 1 0 1.590570 0.706331 -0.315944 14 1 0 0.410214 0.964167 1.033136 15 1 0 -1.341977 0.308207 -0.147573 16 1 0 -0.395700 0.022574 -1.664175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384290 0.000000 3 C 2.394156 1.374334 0.000000 4 C 3.187193 2.765575 2.135842 0.000000 5 C 2.774565 2.723188 2.785767 1.374067 0.000000 6 C 2.100257 2.752291 3.203150 2.390978 1.385463 7 H 1.073241 2.133043 3.363216 4.057528 3.356982 8 H 2.112703 1.080944 2.101014 3.227917 2.975606 9 H 3.286429 3.033573 3.281775 2.109395 1.082595 10 H 2.403224 3.242162 3.470080 2.680821 2.122414 11 H 2.515323 3.334629 4.068922 3.358474 2.130584 12 H 1.074790 2.119640 2.674788 3.441520 3.264224 13 H 3.366667 2.127546 1.073457 2.542215 3.361574 14 H 2.676664 2.115779 1.074444 2.435533 3.265528 15 H 3.397997 3.211935 2.413738 1.074227 2.111225 16 H 4.074653 3.369779 2.550252 1.073728 2.130080 6 7 8 9 10 6 C 0.000000 7 H 2.497464 0.000000 8 H 3.204321 2.444590 0.000000 9 H 2.117870 3.652328 2.885698 0.000000 10 H 1.074284 2.926449 3.939489 3.059520 0.000000 11 H 1.073755 2.442519 3.560201 2.438339 1.810217 12 H 2.433296 1.811496 3.057236 4.010181 2.234960 13 H 4.067785 4.248204 2.433046 3.633881 4.427986 14 H 3.464053 3.732795 3.051130 3.998819 3.392381 15 H 2.663058 4.360243 3.925307 3.053756 2.503738 16 H 3.366982 4.922056 3.620185 2.447040 3.737143 11 12 13 14 15 11 H 0.000000 12 H 2.984947 0.000000 13 H 4.903388 3.733277 0.000000 14 H 4.424183 2.508102 1.811005 0.000000 15 H 3.721706 3.307210 2.964234 2.212359 0.000000 16 H 4.247317 4.409707 2.496101 2.968431 1.810279 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 -1.020827 1.222726 0.193012 2 6 0 -1.351484 0.036943 -0.440110 3 6 0 -1.107541 -1.169756 0.170762 4 6 0 1.027516 -1.219082 0.201113 5 6 0 1.370462 -0.043129 -0.421448 6 6 0 1.078747 1.171239 0.178318 7 1 0 -1.162052 2.157835 -0.314405 8 1 0 -1.393477 0.043956 -1.520215 9 1 0 1.490368 -0.056874 -1.497295 10 1 0 1.138162 1.246257 1.248332 11 1 0 1.279101 2.084297 -0.350014 12 1 0 -1.096602 1.271382 1.264023 13 1 0 -1.296666 -2.088069 -0.351965 14 1 0 -1.174756 -1.235398 1.241090 15 1 0 1.037258 -1.255308 1.274686 16 1 0 1.197426 -2.161723 -0.284117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655982 3.8531789 2.4432369 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 230.3160695679 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000311 -0.000665 -0.008875 Ang= 1.02 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=4724561. 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) = -231.601458486 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0014 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 -0.003058964 -0.006026925 -0.002241460 2 6 0.001010942 0.001243118 -0.001355984 3 6 0.005545690 0.002206929 0.000195268 4 6 -0.004047146 0.000513834 -0.005756769 5 6 0.000458140 -0.000352575 -0.002159592 6 6 0.004087812 -0.002498701 0.004377627 7 1 0.001598071 0.000640194 0.001515484 8 1 0.001120310 0.002943430 0.004770527 9 1 -0.004742630 0.002248380 0.001586859 10 1 -0.001061963 -0.000421416 -0.000503596 11 1 -0.001925978 -0.000362933 -0.000542447 12 1 0.000632681 -0.000219071 0.000687009 13 1 0.000482380 0.000030245 0.000166156 14 1 0.000191614 0.000133537 -0.000110453 15 1 -0.000431585 0.000306635 -0.000550672 16 1 0.000140626 -0.000384681 -0.000077958 ------------------------------------------------------------------- Cartesian Forces: Max 0.006026925 RMS 0.002342438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007133879 RMS 0.001701501 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 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 --- -0.03594 0.00376 0.01102 0.01869 0.02317 Eigenvalues --- 0.03908 0.04001 0.04690 0.05139 0.06022 Eigenvalues --- 0.06162 0.06236 0.06301 0.06538 0.06948 Eigenvalues --- 0.07843 0.08012 0.08196 0.08425 0.08769 Eigenvalues --- 0.09254 0.10112 0.14768 0.15290 0.16539 Eigenvalues --- 0.18955 0.19148 0.32060 0.34912 0.37073 Eigenvalues --- 0.37229 0.37230 0.37231 0.37232 0.37232 Eigenvalues --- 0.37237 0.37261 0.37298 0.37336 0.45445 Eigenvalues --- 0.49182 1.534061000.000001000.000001000.00000 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 R2 D34 D17 A5 1 0.51588 -0.51192 0.21700 0.16743 0.16542 D21 D33 D2 D5 R10 1 -0.16337 0.16318 0.15869 -0.12867 -0.12338 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03190 0.09165 0.00157 -0.03594 2 R2 -0.58926 -0.51192 -0.00010 0.00376 3 R3 -0.00001 -0.00254 -0.00041 0.01102 4 R4 -0.00001 0.00346 0.00020 0.01869 5 R5 -0.03201 -0.12023 -0.00031 0.02317 6 R6 -0.00003 0.00955 0.00025 0.03908 7 R7 0.59456 0.51588 -0.00053 0.04001 8 R8 -0.00001 -0.00620 -0.00123 0.04690 9 R9 -0.00001 -0.00389 0.00013 0.05139 10 R10 -0.03142 -0.12338 -0.00004 0.06022 11 R11 -0.00001 -0.00579 -0.00004 0.06162 12 R12 -0.00001 -0.00482 0.00028 0.06236 13 R13 0.03199 0.08537 0.00017 0.06301 14 R14 -0.00003 0.01680 -0.00056 0.06538 15 R15 -0.00001 0.00064 0.00030 0.06948 16 R16 -0.00001 -0.00093 -0.00005 0.07843 17 A1 0.12311 0.08355 -0.00045 0.08012 18 A2 -0.02921 -0.02095 -0.00021 0.08196 19 A3 0.00845 -0.04932 -0.00045 0.08425 20 A4 0.01257 -0.08690 0.00040 0.08769 21 A5 -0.04543 0.16542 0.00063 0.09254 22 A6 -0.02757 -0.00983 0.00128 0.10112 23 A7 0.00126 -0.03439 0.00029 0.14768 24 A8 0.00454 -0.01078 -0.00064 0.15290 25 A9 -0.00554 0.01953 -0.00040 0.16539 26 A10 -0.12396 -0.10679 0.00184 0.18955 27 A11 0.02862 0.05639 0.00182 0.19148 28 A12 -0.01083 0.04404 0.00307 0.32060 29 A13 -0.01172 -0.06944 0.00066 0.34912 30 A14 0.04665 -0.06828 0.00018 0.37073 31 A15 0.02727 0.01511 0.00005 0.37229 32 A16 -0.10467 -0.09258 -0.00012 0.37230 33 A17 0.04561 -0.10216 0.00008 0.37231 34 A18 -0.02379 -0.05165 0.00007 0.37232 35 A19 -0.01635 0.04974 -0.00017 0.37232 36 A20 0.03350 0.05120 0.00034 0.37237 37 A21 0.02540 0.01681 0.00031 0.37261 38 A22 -0.00184 -0.04493 -0.00001 0.37298 39 A23 -0.00378 0.03014 -0.00004 0.37336 40 A24 0.00578 -0.00552 -0.00059 0.45445 41 A25 0.10269 0.08503 0.00838 0.49182 42 A26 -0.04390 0.11853 -0.01260 1.53406 43 A27 0.02490 -0.05098 0.000001000.00000 44 A28 0.01299 -0.04910 0.000001000.00000 45 A29 -0.03281 -0.01692 0.000001000.00000 46 A30 -0.02570 -0.01198 0.000001000.00000 47 D1 0.06454 0.10150 0.000001000.00000 48 D2 0.06530 0.15869 0.000001000.00000 49 D3 0.15079 0.04262 0.000001000.00000 50 D4 0.15155 0.09981 0.000001000.00000 51 D5 0.04133 -0.12867 0.000001000.00000 52 D6 0.04209 -0.07148 0.000001000.00000 53 D7 0.00259 -0.02906 0.000001000.00000 54 D8 -0.01764 -0.03079 0.000001000.00000 55 D9 0.01466 -0.03692 0.000001000.00000 56 D10 -0.01067 -0.00225 0.000001000.00000 57 D11 -0.03091 -0.00398 0.000001000.00000 58 D12 0.00140 -0.01011 0.000001000.00000 59 D13 0.02495 -0.01238 0.000001000.00000 60 D14 0.00472 -0.01411 0.000001000.00000 61 D15 0.03702 -0.02024 0.000001000.00000 62 D16 0.06164 0.03247 0.000001000.00000 63 D17 0.14887 0.16743 0.000001000.00000 64 D18 0.03926 -0.09887 0.000001000.00000 65 D19 0.06337 -0.03203 0.000001000.00000 66 D20 0.15060 0.10293 0.000001000.00000 67 D21 0.04099 -0.16337 0.000001000.00000 68 D22 0.00489 -0.03418 0.000001000.00000 69 D23 -0.01607 -0.02566 0.000001000.00000 70 D24 0.01660 -0.03513 0.000001000.00000 71 D25 -0.01049 -0.03472 0.000001000.00000 72 D26 -0.03144 -0.02620 0.000001000.00000 73 D27 0.00122 -0.03567 0.000001000.00000 74 D28 0.02548 -0.04257 0.000001000.00000 75 D29 0.00452 -0.03405 0.000001000.00000 76 D30 0.03719 -0.04352 0.000001000.00000 77 D31 -0.05495 0.00364 0.000001000.00000 78 D32 -0.05674 0.05746 0.000001000.00000 79 D33 -0.04214 0.16318 0.000001000.00000 80 D34 -0.04393 0.21700 0.000001000.00000 81 D35 -0.14346 -0.10297 0.000001000.00000 82 D36 -0.14524 -0.04915 0.000001000.00000 83 D37 -0.05911 -0.06458 0.000001000.00000 84 D38 -0.04489 0.11100 0.000001000.00000 85 D39 -0.14555 -0.05223 0.000001000.00000 86 D40 -0.05957 -0.10994 0.000001000.00000 87 D41 -0.04534 0.06564 0.000001000.00000 88 D42 -0.14600 -0.09759 0.000001000.00000 RFO step: Lambda0=6.852643504D-05 Lambda=-4.17624851D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01032717 RMS(Int)= 0.00006201 Iteration 2 RMS(Cart)= 0.00006606 RMS(Int)= 0.00002115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61593 0.00345 0.00000 0.00668 0.00667 2.62260 R2 3.96891 0.00102 0.00000 0.03029 0.03032 3.99923 R3 2.02813 0.00042 0.00000 0.00123 0.00123 2.02937 R4 2.03106 -0.00006 0.00000 -0.00033 -0.00033 2.03073 R5 2.59712 0.00214 0.00000 0.01248 0.01248 2.60959 R6 2.04269 -0.00345 0.00000 0.00123 0.00123 2.04392 R7 4.03616 0.00713 0.00000 -0.01970 -0.01973 4.01643 R8 2.02854 0.00016 0.00000 0.00072 0.00072 2.02926 R9 2.03041 -0.00008 0.00000 0.00020 0.00020 2.03061 R10 2.59661 0.00244 0.00000 0.01432 0.01431 2.61092 R11 2.03000 0.00016 0.00000 0.00087 0.00087 2.03086 R12 2.02905 -0.00002 0.00000 0.00022 0.00022 2.02927 R13 2.61815 0.00391 0.00000 0.00821 0.00823 2.62638 R14 2.04581 -0.00477 0.00000 0.00124 0.00124 2.04705 R15 2.03010 0.00020 0.00000 0.00046 0.00046 2.03056 R16 2.02910 0.00020 0.00000 0.00053 0.00053 2.02963 A1 1.78707 0.00124 0.00000 -0.00074 -0.00077 1.78629 A2 2.09288 -0.00081 0.00000 -0.00051 -0.00051 2.09236 A3 2.06882 -0.00006 0.00000 0.00125 0.00123 2.07005 A4 1.72096 0.00249 0.00000 0.00973 0.00972 1.73068 A5 1.64944 -0.00167 0.00000 -0.00863 -0.00859 1.64085 A6 2.00689 -0.00020 0.00000 -0.00104 -0.00102 2.00587 A7 2.10183 0.00330 0.00000 0.00500 0.00495 2.10679 A8 2.04961 -0.00219 0.00000 -0.00133 -0.00137 2.04824 A9 2.04512 -0.00081 0.00000 0.00137 0.00136 2.04648 A10 1.77627 0.00037 0.00000 0.00995 0.00991 1.78618 A11 2.09833 -0.00057 0.00000 -0.00296 -0.00304 2.09529 A12 2.07753 0.00031 0.00000 0.00139 0.00140 2.07893 A13 1.73481 0.00197 0.00000 0.00721 0.00725 1.74206 A14 1.61778 -0.00192 0.00000 -0.00593 -0.00595 1.61183 A15 2.00623 0.00005 0.00000 -0.00403 -0.00403 2.00220 A16 1.79598 -0.00093 0.00000 0.00425 0.00421 1.80020 A17 1.59484 -0.00069 0.00000 0.00190 0.00191 1.59675 A18 1.74369 0.00168 0.00000 0.00371 0.00373 1.74742 A19 2.07077 0.00017 0.00000 -0.00118 -0.00120 2.06956 A20 2.10260 -0.00012 0.00000 0.00007 0.00006 2.10266 A21 2.00490 -0.00008 0.00000 -0.00383 -0.00384 2.00106 A22 2.09606 0.00390 0.00000 -0.00005 -0.00005 2.09601 A23 2.05673 -0.00162 0.00000 0.00162 0.00162 2.05835 A24 2.05404 -0.00209 0.00000 -0.00077 -0.00078 2.05326 A25 1.80802 0.00033 0.00000 -0.00369 -0.00367 1.80435 A26 1.61742 -0.00032 0.00000 0.00218 0.00218 1.61960 A27 1.74074 0.00186 0.00000 0.00209 0.00207 1.74281 A28 2.07229 -0.00038 0.00000 0.00134 0.00135 2.07364 A29 2.08637 -0.00031 0.00000 -0.00080 -0.00081 2.08556 A30 2.00467 -0.00028 0.00000 -0.00069 -0.00069 2.00398 D1 1.20082 -0.00251 0.00000 -0.01449 -0.01445 1.18637 D2 -1.49359 -0.00300 0.00000 -0.02703 -0.02699 -1.52058 D3 3.07957 0.00104 0.00000 -0.00327 -0.00327 3.07630 D4 0.38516 0.00056 0.00000 -0.01581 -0.01580 0.36936 D5 -0.58259 -0.00126 0.00000 -0.00421 -0.00420 -0.58679 D6 3.00618 -0.00174 0.00000 -0.01676 -0.01673 2.98945 D7 -0.02937 -0.00006 0.00000 0.00337 0.00338 -0.02599 D8 -2.13119 0.00037 0.00000 0.00202 0.00202 -2.12916 D9 2.13116 0.00048 0.00000 0.00198 0.00198 2.13314 D10 -2.18209 -0.00050 0.00000 0.00063 0.00063 -2.18146 D11 1.99928 -0.00007 0.00000 -0.00071 -0.00072 1.99856 D12 -0.02155 0.00004 0.00000 -0.00076 -0.00077 -0.02232 D13 2.07419 -0.00036 0.00000 0.00191 0.00194 2.07612 D14 -0.02763 0.00008 0.00000 0.00056 0.00058 -0.02705 D15 -2.04846 0.00018 0.00000 0.00052 0.00053 -2.04793 D16 -1.17068 0.00293 0.00000 0.01063 0.01067 -1.16001 D17 -3.06136 0.00049 0.00000 -0.00380 -0.00377 -3.06512 D18 0.57151 0.00096 0.00000 0.01000 0.01001 0.58152 D19 1.52485 0.00306 0.00000 0.02247 0.02251 1.54736 D20 -0.36583 0.00063 0.00000 0.00804 0.00808 -0.35776 D21 -3.01615 0.00110 0.00000 0.02184 0.02185 -2.99430 D22 -0.01914 0.00013 0.00000 -0.00693 -0.00694 -0.02608 D23 2.07234 -0.00003 0.00000 -0.00695 -0.00698 2.06536 D24 -2.19413 -0.00006 0.00000 -0.01006 -0.01009 -2.20422 D25 2.14088 0.00035 0.00000 -0.00414 -0.00410 2.13678 D26 -2.05083 0.00019 0.00000 -0.00416 -0.00413 -2.05497 D27 -0.03412 0.00016 0.00000 -0.00727 -0.00725 -0.04137 D28 -2.12059 0.00026 0.00000 -0.00853 -0.00852 -2.12910 D29 -0.02911 0.00011 0.00000 -0.00855 -0.00855 -0.03766 D30 1.98760 0.00007 0.00000 -0.01166 -0.01166 1.97594 D31 1.16032 -0.00216 0.00000 0.00359 0.00357 1.16389 D32 -1.56222 -0.00213 0.00000 0.00171 0.00169 -1.56053 D33 -0.56433 -0.00085 0.00000 -0.00079 -0.00078 -0.56511 D34 2.99632 -0.00082 0.00000 -0.00267 -0.00266 2.99366 D35 3.07755 -0.00077 0.00000 0.01126 0.01125 3.08880 D36 0.35502 -0.00075 0.00000 0.00938 0.00937 0.36439 D37 -1.14215 0.00149 0.00000 0.00254 0.00253 -1.13962 D38 0.61699 0.00117 0.00000 0.00338 0.00338 0.62037 D39 -3.05669 -0.00090 0.00000 0.00286 0.00286 -3.05383 D40 1.58101 0.00157 0.00000 0.00498 0.00497 1.58598 D41 -2.94303 0.00125 0.00000 0.00582 0.00582 -2.93721 D42 -0.33353 -0.00082 0.00000 0.00530 0.00530 -0.32823 Item Value Threshold Converged? Maximum Force 0.007134 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.040374 0.001800 NO RMS Displacement 0.010315 0.001200 NO Predicted change in Energy=-1.755236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570112 -1.540172 1.982768 2 6 0 1.382522 -0.915749 1.046753 3 6 0 0.991621 0.267123 0.450934 4 6 0 -0.690185 -0.337727 -0.699292 5 6 0 -0.760840 -1.696962 -0.461766 6 6 0 -1.074686 -2.167112 0.807902 7 1 0 0.858772 -2.489607 2.393252 8 1 0 2.082830 -1.536009 0.503896 9 1 0 -0.207633 -2.356466 -1.119378 10 1 0 -1.778346 -1.616411 1.404727 11 1 0 -1.047667 -3.223044 1.002393 12 1 0 -0.029841 -0.929455 2.632293 13 1 0 1.594556 0.704582 -0.322516 14 1 0 0.407668 0.969555 1.016840 15 1 0 -1.339295 0.315390 -0.145175 16 1 0 -0.401064 0.032030 -1.665124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387818 0.000000 3 C 2.406346 1.380938 0.000000 4 C 3.198072 2.771082 2.125402 0.000000 5 C 2.787788 2.734945 2.785996 1.381640 0.000000 6 C 2.116300 2.767821 3.212873 2.401275 1.389819 7 H 1.073894 2.136447 3.374879 4.073534 3.376767 8 H 2.115513 1.081595 2.108276 3.251638 3.007469 9 H 3.300686 3.048996 3.284404 2.117695 1.083253 10 H 2.419752 3.257324 3.482835 2.691844 2.127346 11 H 2.531877 3.351327 4.079714 3.368765 2.134234 12 H 1.074617 2.123415 2.689518 3.447557 3.270570 13 H 3.376794 2.131977 1.073837 2.539372 3.366704 14 H 2.694093 2.122641 1.074552 2.420615 3.265272 15 H 3.408385 3.216314 2.406417 1.074686 2.117640 16 H 4.089268 3.381381 2.544119 1.073845 2.137035 6 7 8 9 10 6 C 0.000000 7 H 2.521031 0.000000 8 H 3.234288 2.444858 0.000000 9 H 2.121802 3.673352 2.924788 0.000000 10 H 1.074527 2.948567 3.965683 3.063646 0.000000 11 H 1.074034 2.471220 3.590904 2.441009 1.810258 12 H 2.439651 1.811312 3.059634 4.017835 2.244126 13 H 4.080358 4.256714 2.437543 3.640451 4.443742 14 H 3.475588 3.750175 3.057308 4.000555 3.408275 15 H 2.672300 4.375285 3.944605 3.060807 2.515317 16 H 3.377254 4.941280 3.651455 2.457675 3.746765 11 12 13 14 15 11 H 0.000000 12 H 2.992172 0.000000 13 H 4.915584 3.746950 0.000000 14 H 4.438029 2.531272 1.809085 0.000000 15 H 3.731283 3.313403 2.964861 2.197747 0.000000 16 H 4.257845 4.419281 2.497483 2.953969 1.808539 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 -1.033431 1.224133 0.194717 2 6 0 -1.359760 0.031440 -0.435386 3 6 0 -1.095139 -1.181292 0.169796 4 6 0 1.029695 -1.219459 0.200734 5 6 0 1.374311 -0.036922 -0.425187 6 6 0 1.082359 1.181122 0.177082 7 1 0 -1.189691 2.157573 -0.312749 8 1 0 -1.427725 0.041973 -1.514793 9 1 0 1.495615 -0.049094 -1.501558 10 1 0 1.145271 1.258036 1.247004 11 1 0 1.280384 2.094021 -0.352967 12 1 0 -1.098711 1.274615 1.266161 13 1 0 -1.287010 -2.097810 -0.355852 14 1 0 -1.156155 -1.255871 1.240019 15 1 0 1.041317 -1.254978 1.274770 16 1 0 1.208497 -2.162602 -0.280570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5327065 3.8333771 2.4254795 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 229.6342873010 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= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000217 -0.001225 -0.002413 Ang= -0.31 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=4724547. 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) = -231.601670081 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0018 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 0.001475066 -0.001729875 -0.005065343 2 6 -0.002053232 0.000718535 0.001331970 3 6 0.003895337 -0.001366331 0.000519783 4 6 -0.002196475 -0.003003671 -0.003012765 5 6 -0.000923232 0.001165592 0.002941892 6 6 0.004105601 -0.000740743 -0.003015130 7 1 0.001061905 0.000744046 0.000671504 8 1 0.000021699 0.003223136 0.004287728 9 1 -0.004760114 0.002925636 0.001962221 10 1 -0.000071428 -0.000002745 -0.000285369 11 1 -0.001397790 -0.000105371 -0.000484317 12 1 0.000123927 -0.000153210 0.000270365 13 1 0.000626350 -0.000245623 0.000399504 14 1 0.000660958 -0.000165528 0.000502446 15 1 -0.000811464 -0.000418418 -0.000842276 16 1 0.000242891 -0.000845430 -0.000182213 ------------------------------------------------------------------- Cartesian Forces: Max 0.005065343 RMS 0.001973673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005403335 RMS 0.001501935 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 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 --- -0.04423 0.00234 0.00933 0.01762 0.02332 Eigenvalues --- 0.03562 0.04058 0.04322 0.05144 0.06041 Eigenvalues --- 0.06163 0.06282 0.06297 0.06427 0.07007 Eigenvalues --- 0.07837 0.08058 0.08216 0.08445 0.08821 Eigenvalues --- 0.09332 0.10134 0.14816 0.15376 0.16543 Eigenvalues --- 0.18932 0.19169 0.32422 0.34935 0.37098 Eigenvalues --- 0.37229 0.37229 0.37230 0.37232 0.37232 Eigenvalues --- 0.37247 0.37273 0.37299 0.37340 0.45485 Eigenvalues --- 0.51474 1.473891000.000001000.000001000.00000 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 R2 D21 D2 D34 1 0.50770 -0.50477 -0.20593 0.20218 0.20176 A5 D17 D33 D4 R1 1 0.16621 0.15671 0.14417 0.13579 0.12034 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03186 0.12034 -0.00099 -0.04423 2 R2 -0.59278 -0.50477 0.00138 0.00234 3 R3 0.00000 -0.00102 0.00093 0.00933 4 R4 0.00000 0.00302 -0.00076 0.01762 5 R5 -0.03239 -0.09739 0.00012 0.02332 6 R6 0.00000 0.02338 -0.00122 0.03562 7 R7 0.59217 0.50770 0.00033 0.04058 8 R8 0.00000 -0.00592 0.00042 0.04322 9 R9 0.00000 -0.00120 0.00003 0.05144 10 R10 -0.03113 -0.09339 0.00004 0.06041 11 R11 0.00000 -0.00274 0.00019 0.06163 12 R12 0.00000 -0.00435 0.00007 0.06282 13 R13 0.03156 0.11844 0.00007 0.06297 14 R14 0.00000 0.03368 0.00046 0.06427 15 R15 0.00000 0.00246 -0.00002 0.07007 16 R16 0.00000 -0.00113 0.00019 0.07837 17 A1 0.12370 0.07153 0.00018 0.08058 18 A2 -0.03021 -0.01708 0.00008 0.08216 19 A3 0.00955 -0.04361 -0.00008 0.08445 20 A4 0.01302 -0.08771 -0.00004 0.08821 21 A5 -0.04672 0.16621 -0.00002 0.09332 22 A6 -0.02761 -0.01334 0.00032 0.10134 23 A7 0.00147 -0.03333 0.00002 0.14816 24 A8 0.00453 -0.01116 0.00027 0.15376 25 A9 -0.00604 0.00838 -0.00044 0.16543 26 A10 -0.12309 -0.11231 0.00059 0.18932 27 A11 0.02990 0.05779 0.00026 0.19169 28 A12 -0.01067 0.04638 -0.00063 0.32422 29 A13 -0.01243 -0.08290 -0.00011 0.34935 30 A14 0.04646 -0.05212 -0.00001 0.37098 31 A15 0.02712 0.01623 -0.00006 0.37229 32 A16 -0.10316 -0.08916 -0.00001 0.37229 33 A17 0.04458 -0.10253 0.00004 0.37230 34 A18 -0.02412 -0.05378 -0.00004 0.37232 35 A19 -0.01559 0.05572 0.00000 0.37232 36 A20 0.03376 0.04774 0.00017 0.37247 37 A21 0.02533 0.01659 -0.00029 0.37273 38 A22 -0.00185 -0.04190 0.00000 0.37299 39 A23 -0.00393 0.02370 0.00010 0.37340 40 A24 0.00570 -0.00358 0.00009 0.45485 41 A25 0.10324 0.08635 -0.00257 0.51474 42 A26 -0.04479 0.11143 0.01357 1.47389 43 A27 0.02506 -0.04695 0.000001000.00000 44 A28 0.01296 -0.03863 0.000001000.00000 45 A29 -0.03252 -0.02255 0.000001000.00000 46 A30 -0.02588 -0.01604 0.000001000.00000 47 D1 0.06179 0.11359 0.000001000.00000 48 D2 0.06335 0.20218 0.000001000.00000 49 D3 0.14889 0.04719 0.000001000.00000 50 D4 0.15044 0.13579 0.000001000.00000 51 D5 0.03964 -0.11217 0.000001000.00000 52 D6 0.04120 -0.02358 0.000001000.00000 53 D7 0.00256 -0.02274 0.000001000.00000 54 D8 -0.01767 -0.03327 0.000001000.00000 55 D9 0.01508 -0.03448 0.000001000.00000 56 D10 -0.01152 0.00386 0.000001000.00000 57 D11 -0.03175 -0.00667 0.000001000.00000 58 D12 0.00100 -0.00788 0.000001000.00000 59 D13 0.02473 -0.00424 0.000001000.00000 60 D14 0.00450 -0.01477 0.000001000.00000 61 D15 0.03725 -0.01598 0.000001000.00000 62 D16 0.06269 0.00212 0.000001000.00000 63 D17 0.14983 0.15671 0.000001000.00000 64 D18 0.04029 -0.11275 0.000001000.00000 65 D19 0.06367 -0.09106 0.000001000.00000 66 D20 0.15081 0.06353 0.000001000.00000 67 D21 0.04127 -0.20593 0.000001000.00000 68 D22 0.00488 -0.01287 0.000001000.00000 69 D23 -0.01557 0.00134 0.000001000.00000 70 D24 0.01694 -0.00932 0.000001000.00000 71 D25 -0.01121 -0.02168 0.000001000.00000 72 D26 -0.03166 -0.00747 0.000001000.00000 73 D27 0.00085 -0.01813 0.000001000.00000 74 D28 0.02477 -0.02673 0.000001000.00000 75 D29 0.00431 -0.01252 0.000001000.00000 76 D30 0.03682 -0.02318 0.000001000.00000 77 D31 -0.05660 -0.01169 0.000001000.00000 78 D32 -0.05774 0.04590 0.000001000.00000 79 D33 -0.04359 0.14417 0.000001000.00000 80 D34 -0.04473 0.20176 0.000001000.00000 81 D35 -0.14465 -0.12031 0.000001000.00000 82 D36 -0.14578 -0.06272 0.000001000.00000 83 D37 -0.05709 -0.06140 0.000001000.00000 84 D38 -0.04351 0.11039 0.000001000.00000 85 D39 -0.14407 -0.05234 0.000001000.00000 86 D40 -0.05820 -0.11243 0.000001000.00000 87 D41 -0.04462 0.05936 0.000001000.00000 88 D42 -0.14518 -0.10337 0.000001000.00000 RFO step: Lambda0=2.201923449D-05 Lambda=-8.99634827D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05074785 RMS(Int)= 0.00151006 Iteration 2 RMS(Cart)= 0.00169361 RMS(Int)= 0.00033795 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00033795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62260 -0.00338 0.00000 -0.00697 -0.00682 2.61578 R2 3.99923 0.00118 0.00000 -0.04342 -0.04319 3.95604 R3 2.02937 -0.00012 0.00000 -0.00029 -0.00029 2.02908 R4 2.03073 0.00001 0.00000 -0.00073 -0.00073 2.03000 R5 2.60959 -0.00217 0.00000 -0.01740 -0.01750 2.59209 R6 2.04392 -0.00399 0.00000 -0.00700 -0.00700 2.03692 R7 4.01643 0.00527 0.00000 0.01647 0.01623 4.03265 R8 2.02926 -0.00004 0.00000 -0.00007 -0.00007 2.02919 R9 2.03061 -0.00020 0.00000 -0.00129 -0.00129 2.02932 R10 2.61092 -0.00277 0.00000 -0.02500 -0.02499 2.58593 R11 2.03086 -0.00020 0.00000 -0.00184 -0.00184 2.02902 R12 2.02927 -0.00006 0.00000 0.00014 0.00014 2.02942 R13 2.62638 -0.00367 0.00000 -0.00925 -0.00929 2.61709 R14 2.04705 -0.00540 0.00000 -0.00900 -0.00900 2.03805 R15 2.03056 -0.00011 0.00000 -0.00256 -0.00256 2.02800 R16 2.02963 -0.00002 0.00000 0.00065 0.00065 2.03028 A1 1.78629 0.00116 0.00000 0.01754 0.01708 1.80337 A2 2.09236 -0.00079 0.00000 -0.00350 -0.00361 2.08875 A3 2.07005 0.00011 0.00000 -0.00940 -0.00933 2.06072 A4 1.73068 0.00178 0.00000 -0.00222 -0.00186 1.72882 A5 1.64085 -0.00168 0.00000 0.00310 0.00318 1.64403 A6 2.00587 0.00001 0.00000 0.00348 0.00340 2.00927 A7 2.10679 0.00216 0.00000 0.00908 0.00828 2.11506 A8 2.04824 -0.00145 0.00000 0.00010 -0.00054 2.04771 A9 2.04648 -0.00058 0.00000 0.01488 0.01438 2.06086 A10 1.78618 0.00028 0.00000 0.01388 0.01243 1.79861 A11 2.09529 -0.00071 0.00000 -0.00289 -0.00317 2.09212 A12 2.07893 -0.00002 0.00000 0.00730 0.00742 2.08635 A13 1.74206 0.00187 0.00000 0.03129 0.03185 1.77391 A14 1.61183 -0.00121 0.00000 -0.04499 -0.04451 1.56732 A15 2.00220 0.00027 0.00000 -0.00558 -0.00525 1.99695 A16 1.80020 -0.00044 0.00000 -0.01677 -0.01789 1.78231 A17 1.59675 -0.00029 0.00000 -0.00379 -0.00384 1.59291 A18 1.74742 0.00146 0.00000 0.00644 0.00720 1.75462 A19 2.06956 -0.00024 0.00000 -0.01148 -0.01158 2.05798 A20 2.10266 -0.00031 0.00000 0.01960 0.01983 2.12249 A21 2.00106 0.00021 0.00000 -0.00186 -0.00192 1.99913 A22 2.09601 0.00303 0.00000 -0.00804 -0.00881 2.08720 A23 2.05835 -0.00141 0.00000 0.01195 0.01235 2.07070 A24 2.05326 -0.00149 0.00000 -0.00135 -0.00112 2.05214 A25 1.80435 0.00046 0.00000 0.00135 0.00060 1.80495 A26 1.61960 -0.00087 0.00000 0.01572 0.01605 1.63565 A27 1.74281 0.00147 0.00000 -0.00504 -0.00477 1.73804 A28 2.07364 -0.00035 0.00000 -0.01196 -0.01206 2.06158 A29 2.08556 -0.00017 0.00000 0.00091 0.00113 2.08669 A30 2.00398 -0.00005 0.00000 0.00517 0.00509 2.00907 D1 1.18637 -0.00216 0.00000 -0.01197 -0.01244 1.17393 D2 -1.52058 -0.00229 0.00000 -0.07613 -0.07618 -1.59676 D3 3.07630 0.00049 0.00000 -0.00428 -0.00468 3.07162 D4 0.36936 0.00035 0.00000 -0.06844 -0.06842 0.30094 D5 -0.58679 -0.00090 0.00000 -0.02305 -0.02322 -0.61001 D6 2.98945 -0.00104 0.00000 -0.08721 -0.08696 2.90249 D7 -0.02599 -0.00030 0.00000 -0.04154 -0.04176 -0.06775 D8 -2.12916 0.00024 0.00000 -0.03408 -0.03420 -2.16336 D9 2.13314 0.00028 0.00000 -0.04208 -0.04222 2.09093 D10 -2.18146 -0.00050 0.00000 -0.04289 -0.04300 -2.22446 D11 1.99856 0.00004 0.00000 -0.03543 -0.03544 1.96312 D12 -0.02232 0.00008 0.00000 -0.04342 -0.04347 -0.06579 D13 2.07612 -0.00043 0.00000 -0.04677 -0.04687 2.02925 D14 -0.02705 0.00011 0.00000 -0.03931 -0.03931 -0.06636 D15 -2.04793 0.00015 0.00000 -0.04731 -0.04733 -2.09526 D16 -1.16001 0.00258 0.00000 0.07937 0.07952 -1.08049 D17 -3.06512 0.00038 0.00000 0.03247 0.03274 -3.03238 D18 0.58152 0.00131 0.00000 0.03661 0.03641 0.61793 D19 1.54736 0.00250 0.00000 0.13994 0.14014 1.68750 D20 -0.35776 0.00031 0.00000 0.09303 0.09336 -0.26439 D21 -2.99430 0.00123 0.00000 0.09717 0.09703 -2.89726 D22 -0.02608 0.00024 0.00000 -0.08823 -0.08833 -0.11441 D23 2.06536 -0.00017 0.00000 -0.10399 -0.10413 1.96124 D24 -2.20422 0.00015 0.00000 -0.10596 -0.10610 -2.31032 D25 2.13678 0.00028 0.00000 -0.07454 -0.07424 2.06254 D26 -2.05497 -0.00012 0.00000 -0.09030 -0.09003 -2.14500 D27 -0.04137 0.00019 0.00000 -0.09227 -0.09200 -0.13337 D28 -2.12910 0.00055 0.00000 -0.08575 -0.08582 -2.21493 D29 -0.03766 0.00014 0.00000 -0.10151 -0.10162 -0.13928 D30 1.97594 0.00045 0.00000 -0.10347 -0.10359 1.87235 D31 1.16389 -0.00197 0.00000 0.05481 0.05436 1.21825 D32 -1.56053 -0.00191 0.00000 0.04833 0.04812 -1.51240 D33 -0.56511 -0.00128 0.00000 0.07288 0.07275 -0.49235 D34 2.99366 -0.00123 0.00000 0.06640 0.06652 3.06018 D35 3.08880 -0.00060 0.00000 0.06004 0.05961 -3.13477 D36 0.36439 -0.00054 0.00000 0.05357 0.05337 0.41776 D37 -1.13962 0.00145 0.00000 0.00183 0.00195 -1.13768 D38 0.62037 0.00057 0.00000 0.01724 0.01718 0.63755 D39 -3.05383 -0.00060 0.00000 0.00671 0.00692 -3.04691 D40 1.58598 0.00141 0.00000 0.01139 0.01129 1.59727 D41 -2.93721 0.00053 0.00000 0.02681 0.02653 -2.91068 D42 -0.32823 -0.00064 0.00000 0.01628 0.01626 -0.31197 Item Value Threshold Converged? Maximum Force 0.005403 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.177175 0.001800 NO RMS Displacement 0.050747 0.001200 NO Predicted change in Energy=-5.287054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543421 -1.529029 1.970091 2 6 0 1.383806 -0.919031 1.054836 3 6 0 1.020026 0.241146 0.419894 4 6 0 -0.721216 -0.332706 -0.672205 5 6 0 -0.757815 -1.684808 -0.464729 6 6 0 -1.063138 -2.175479 0.793835 7 1 0 0.824041 -2.469950 2.404648 8 1 0 2.144696 -1.530485 0.597653 9 1 0 -0.197764 -2.324921 -1.127854 10 1 0 -1.793407 -1.649410 1.378348 11 1 0 -1.006367 -3.232290 0.978798 12 1 0 -0.064303 -0.901218 2.594990 13 1 0 1.641499 0.642285 -0.358508 14 1 0 0.441732 0.975277 0.948882 15 1 0 -1.342447 0.287669 -0.054095 16 1 0 -0.494240 0.082916 -1.636076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384210 0.000000 3 C 2.400788 1.371677 0.000000 4 C 3.164209 2.785240 2.133988 0.000000 5 C 2.765109 2.735330 2.766329 1.368417 0.000000 6 C 2.093444 2.763027 3.212395 2.379494 1.384905 7 H 1.073741 2.130887 3.365665 4.052487 3.369279 8 H 2.108950 1.077890 2.105982 3.355691 3.094680 9 H 3.283300 3.040070 3.234693 2.109630 1.078488 10 H 2.413590 3.276095 3.522534 2.662343 2.114388 11 H 2.507110 3.327142 4.059975 3.348837 2.130786 12 H 1.074232 2.114099 2.685481 3.380725 3.233706 13 H 3.367900 2.121710 1.073802 2.575157 3.344152 14 H 2.706429 2.118285 1.073871 2.385621 3.242416 15 H 3.309716 3.180929 2.410002 1.073710 2.097875 16 H 4.084060 3.431029 2.558329 1.073921 2.136907 6 7 8 9 10 6 C 0.000000 7 H 2.498575 0.000000 8 H 3.277912 2.427335 0.000000 9 H 2.112840 3.680175 3.015895 0.000000 10 H 1.073172 2.928756 4.016502 3.046874 0.000000 11 H 1.074376 2.442253 3.601473 2.432106 1.812341 12 H 2.421895 1.812817 3.043849 3.988021 2.242724 13 H 4.072192 4.241376 2.426599 3.574786 4.479634 14 H 3.495130 3.759655 3.049966 3.951340 3.474086 15 H 2.619942 4.282937 3.986306 3.047767 2.451027 16 H 3.365777 4.958068 3.815310 2.478682 3.711542 11 12 13 14 15 11 H 0.000000 12 H 2.988889 0.000000 13 H 4.879745 3.743703 0.000000 14 H 4.449888 2.546954 1.805434 0.000000 15 H 3.683738 3.172500 3.020324 2.159181 0.000000 16 H 4.253284 4.365236 2.550776 2.890391 1.806666 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 -0.967240 1.245667 0.227240 2 6 0 -1.371591 0.085793 -0.410907 3 6 0 -1.132917 -1.147786 0.139378 4 6 0 0.997699 -1.234496 0.222226 5 6 0 1.357691 -0.093374 -0.441710 6 6 0 1.121796 1.140389 0.141509 7 1 0 -1.108528 2.194617 -0.254892 8 1 0 -1.550850 0.141767 -1.472312 9 1 0 1.452634 -0.128125 -1.515449 10 1 0 1.239545 1.228135 1.204586 11 1 0 1.323361 2.036969 -0.415088 12 1 0 -1.000728 1.270008 1.300674 13 1 0 -1.364334 -2.035892 -0.418084 14 1 0 -1.175576 -1.269155 1.205516 15 1 0 0.980849 -1.207507 1.295465 16 1 0 1.170994 -2.207978 -0.196830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5850435 3.8448686 2.4412119 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 230.4472629885 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= 7.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.000278 -0.006416 0.017055 Ang= -2.09 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) = -231.601493572 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0013 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 -0.005191262 -0.004881459 -0.001112557 2 6 0.006054962 0.000539389 0.001416161 3 6 0.006053087 0.005825569 0.001674958 4 6 -0.005359180 0.003005415 -0.007759939 5 6 -0.001461160 -0.002306775 -0.002340774 6 6 0.006469072 -0.003401327 0.006759985 7 1 0.001629341 0.001397899 0.002119678 8 1 -0.001266929 0.000864849 -0.000550012 9 1 -0.003467326 0.001486287 -0.001112304 10 1 -0.000850360 -0.000563383 0.001226600 11 1 -0.002587752 0.000033012 -0.000789796 12 1 -0.001009988 -0.000819549 0.000891216 13 1 0.000434517 -0.000083933 -0.000027317 14 1 -0.000244662 -0.000457646 0.000583516 15 1 -0.001771375 0.000648206 -0.001296328 16 1 0.002569016 -0.001286554 0.000316914 ------------------------------------------------------------------- Cartesian Forces: Max 0.007759939 RMS 0.002987323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008456794 RMS 0.001905958 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 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 --- -0.04733 0.00612 0.01010 0.01738 0.02288 Eigenvalues --- 0.03601 0.04062 0.04303 0.05115 0.06034 Eigenvalues --- 0.06160 0.06288 0.06312 0.06412 0.07021 Eigenvalues --- 0.07804 0.08133 0.08219 0.08501 0.08811 Eigenvalues --- 0.09308 0.10233 0.14971 0.15374 0.16786 Eigenvalues --- 0.19057 0.19169 0.32493 0.34916 0.37087 Eigenvalues --- 0.37229 0.37230 0.37231 0.37232 0.37232 Eigenvalues --- 0.37253 0.37275 0.37300 0.37344 0.45462 Eigenvalues --- 0.51697 1.472991000.000001000.000001000.00000 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 R2 D34 D33 D21 1 0.53108 -0.47682 0.23587 0.18209 -0.16563 D17 A5 D2 R1 D40 1 0.16560 0.15418 0.15364 0.12336 -0.12233 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03246 0.12336 0.00369 -0.04733 2 R2 -0.59148 -0.47682 0.00111 0.00612 3 R3 0.00000 -0.00131 0.00137 0.01010 4 R4 0.00000 0.00326 0.00061 0.01738 5 R5 -0.03415 -0.09529 0.00031 0.02288 6 R6 -0.00001 0.02324 0.00119 0.03601 7 R7 0.59261 0.53108 -0.00065 0.04062 8 R8 0.00000 -0.00579 0.00109 0.04303 9 R9 0.00000 -0.00149 -0.00037 0.05115 10 R10 -0.02924 -0.09229 0.00083 0.06034 11 R11 0.00000 -0.00252 -0.00064 0.06160 12 R12 0.00000 -0.00488 0.00013 0.06288 13 R13 0.03127 0.12072 -0.00061 0.06312 14 R14 -0.00001 0.03289 0.00042 0.06412 15 R15 0.00000 0.00264 0.00100 0.07021 16 R16 0.00000 -0.00188 -0.00060 0.07804 17 A1 0.12535 0.07444 -0.00142 0.08133 18 A2 -0.03354 -0.02219 -0.00053 0.08219 19 A3 0.01064 -0.03815 -0.00022 0.08501 20 A4 0.01400 -0.08600 -0.00023 0.08811 21 A5 -0.04810 0.15418 0.00097 0.09308 22 A6 -0.02784 -0.01244 -0.00075 0.10233 23 A7 0.00497 -0.01880 0.00056 0.14971 24 A8 0.00278 -0.00962 -0.00162 0.15374 25 A9 -0.00775 0.01072 0.00113 0.16786 26 A10 -0.12430 -0.10880 0.00080 0.19057 27 A11 0.03300 0.05560 -0.00346 0.19169 28 A12 -0.01303 0.05154 0.00595 0.32493 29 A13 -0.01217 -0.07200 0.00112 0.34916 30 A14 0.04788 -0.07213 0.00029 0.37087 31 A15 0.02655 0.01654 0.00007 0.37229 32 A16 -0.10321 -0.10000 0.00016 0.37230 33 A17 0.04336 -0.10554 -0.00017 0.37231 34 A18 -0.02227 -0.05210 0.00001 0.37232 35 A19 -0.01683 0.04805 -0.00033 0.37232 36 A20 0.03392 0.05630 -0.00107 0.37253 37 A21 0.02510 0.01787 0.00099 0.37275 38 A22 -0.00614 -0.04723 0.00005 0.37300 39 A23 -0.00106 0.02812 0.00084 0.37344 40 A24 0.00713 -0.00099 -0.00069 0.45462 41 A25 0.10244 0.07719 0.01265 0.51697 42 A26 -0.04231 0.11146 0.00867 1.47299 43 A27 0.02384 -0.05039 0.000001000.00000 44 A28 0.00978 -0.04128 0.000001000.00000 45 A29 -0.03012 -0.01723 0.000001000.00000 46 A30 -0.02631 -0.01342 0.000001000.00000 47 D1 0.06019 0.10308 0.000001000.00000 48 D2 0.06185 0.15364 0.000001000.00000 49 D3 0.14809 0.03794 0.000001000.00000 50 D4 0.14975 0.08850 0.000001000.00000 51 D5 0.03873 -0.11094 0.000001000.00000 52 D6 0.04039 -0.06038 0.000001000.00000 53 D7 -0.00085 -0.02896 0.000001000.00000 54 D8 -0.01970 -0.03699 0.000001000.00000 55 D9 0.01290 -0.03993 0.000001000.00000 56 D10 -0.01360 0.00271 0.000001000.00000 57 D11 -0.03245 -0.00531 0.000001000.00000 58 D12 0.00015 -0.00825 0.000001000.00000 59 D13 0.02298 -0.00372 0.000001000.00000 60 D14 0.00414 -0.01174 0.000001000.00000 61 D15 0.03674 -0.01468 0.000001000.00000 62 D16 0.06134 0.02493 0.000001000.00000 63 D17 0.14915 0.16560 0.000001000.00000 64 D18 0.03959 -0.11047 0.000001000.00000 65 D19 0.06185 -0.03023 0.000001000.00000 66 D20 0.14966 0.11044 0.000001000.00000 67 D21 0.04010 -0.16563 0.000001000.00000 68 D22 0.00763 -0.04103 0.000001000.00000 69 D23 -0.01345 -0.03297 0.000001000.00000 70 D24 0.01910 -0.04333 0.000001000.00000 71 D25 -0.01218 -0.05488 0.000001000.00000 72 D26 -0.03325 -0.04683 0.000001000.00000 73 D27 -0.00070 -0.05719 0.000001000.00000 74 D28 0.02472 -0.06080 0.000001000.00000 75 D29 0.00365 -0.05275 0.000001000.00000 76 D30 0.03620 -0.06311 0.000001000.00000 77 D31 -0.05653 0.01624 0.000001000.00000 78 D32 -0.05804 0.07002 0.000001000.00000 79 D33 -0.04397 0.18209 0.000001000.00000 80 D34 -0.04547 0.23587 0.000001000.00000 81 D35 -0.14518 -0.09735 0.000001000.00000 82 D36 -0.14668 -0.04358 0.000001000.00000 83 D37 -0.05979 -0.07602 0.000001000.00000 84 D38 -0.04562 0.08770 0.000001000.00000 85 D39 -0.14581 -0.05886 0.000001000.00000 86 D40 -0.06016 -0.12233 0.000001000.00000 87 D41 -0.04598 0.04139 0.000001000.00000 88 D42 -0.14617 -0.10517 0.000001000.00000 RFO step: Lambda0=2.864048391D-04 Lambda=-1.10377889D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02631884 RMS(Int)= 0.00036510 Iteration 2 RMS(Cart)= 0.00041513 RMS(Int)= 0.00008862 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61578 0.00596 0.00000 0.00427 0.00432 2.62010 R2 3.95604 0.00004 0.00000 0.04600 0.04606 4.00210 R3 2.02908 0.00006 0.00000 0.00003 0.00003 2.02911 R4 2.03000 0.00061 0.00000 0.00112 0.00112 2.03113 R5 2.59209 0.00409 0.00000 0.01528 0.01526 2.60736 R6 2.03692 -0.00115 0.00000 0.00448 0.00448 2.04139 R7 4.03265 0.00846 0.00000 -0.01241 -0.01248 4.02017 R8 2.02919 0.00024 0.00000 0.00041 0.00041 2.02961 R9 2.02932 0.00011 0.00000 0.00054 0.00054 2.02986 R10 2.58593 0.00499 0.00000 0.02056 0.02056 2.60649 R11 2.02902 0.00065 0.00000 0.00154 0.00154 2.03056 R12 2.02942 -0.00024 0.00000 -0.00038 -0.00038 2.02904 R13 2.61709 0.00723 0.00000 0.00746 0.00744 2.62453 R14 2.03805 -0.00200 0.00000 0.00537 0.00537 2.04342 R15 2.02800 0.00097 0.00000 0.00225 0.00225 2.03025 R16 2.03028 -0.00031 0.00000 -0.00075 -0.00075 2.02953 A1 1.80337 0.00093 0.00000 -0.01006 -0.01015 1.79322 A2 2.08875 -0.00094 0.00000 -0.00039 -0.00043 2.08832 A3 2.06072 0.00076 0.00000 0.01104 0.01101 2.07173 A4 1.72882 0.00182 0.00000 0.00544 0.00553 1.73434 A5 1.64403 -0.00127 0.00000 -0.00923 -0.00917 1.63486 A6 2.00927 -0.00062 0.00000 -0.00345 -0.00348 2.00579 A7 2.11506 0.00313 0.00000 -0.00216 -0.00225 2.11282 A8 2.04771 -0.00120 0.00000 0.00251 0.00240 2.05011 A9 2.06086 -0.00207 0.00000 -0.00793 -0.00800 2.05285 A10 1.79861 -0.00044 0.00000 -0.00146 -0.00183 1.79678 A11 2.09212 -0.00074 0.00000 -0.00222 -0.00223 2.08989 A12 2.08635 0.00039 0.00000 -0.00363 -0.00365 2.08270 A13 1.77391 0.00123 0.00000 -0.01255 -0.01240 1.76151 A14 1.56732 -0.00067 0.00000 0.02065 0.02076 1.58808 A15 1.99695 0.00034 0.00000 0.00325 0.00330 2.00025 A16 1.78231 -0.00085 0.00000 0.01299 0.01268 1.79498 A17 1.59291 -0.00022 0.00000 0.00611 0.00609 1.59900 A18 1.75462 0.00091 0.00000 -0.00615 -0.00591 1.74871 A19 2.05798 0.00004 0.00000 0.00357 0.00347 2.06145 A20 2.12249 -0.00017 0.00000 -0.01159 -0.01152 2.11097 A21 1.99913 0.00022 0.00000 0.00231 0.00229 2.00143 A22 2.08720 0.00357 0.00000 0.00571 0.00546 2.09266 A23 2.07070 -0.00241 0.00000 -0.00785 -0.00772 2.06298 A24 2.05214 -0.00115 0.00000 0.00223 0.00231 2.05446 A25 1.80495 0.00063 0.00000 -0.00116 -0.00135 1.80360 A26 1.63565 -0.00115 0.00000 -0.01323 -0.01312 1.62254 A27 1.73804 0.00206 0.00000 0.00496 0.00503 1.74307 A28 2.06158 0.00059 0.00000 0.01018 0.01013 2.07171 A29 2.08669 -0.00075 0.00000 -0.00157 -0.00150 2.08518 A30 2.00907 -0.00068 0.00000 -0.00391 -0.00393 2.00514 D1 1.17393 -0.00122 0.00000 0.00186 0.00172 1.17565 D2 -1.59676 -0.00033 0.00000 0.02617 0.02615 -1.57061 D3 3.07162 0.00125 0.00000 0.00154 0.00144 3.07306 D4 0.30094 0.00213 0.00000 0.02585 0.02586 0.32680 D5 -0.61001 -0.00054 0.00000 0.01489 0.01487 -0.59514 D6 2.90249 0.00035 0.00000 0.03920 0.03930 2.94179 D7 -0.06775 -0.00012 0.00000 0.02218 0.02209 -0.04566 D8 -2.16336 -0.00050 0.00000 0.01588 0.01580 -2.14755 D9 2.09093 0.00012 0.00000 0.02203 0.02196 2.11289 D10 -2.22446 -0.00013 0.00000 0.02398 0.02395 -2.20051 D11 1.96312 -0.00052 0.00000 0.01768 0.01767 1.98078 D12 -0.06579 0.00011 0.00000 0.02384 0.02383 -0.04196 D13 2.02925 0.00049 0.00000 0.02862 0.02862 2.05787 D14 -0.06636 0.00010 0.00000 0.02232 0.02233 -0.04402 D15 -2.09526 0.00072 0.00000 0.02848 0.02850 -2.06676 D16 -1.08049 0.00165 0.00000 -0.03896 -0.03890 -1.11939 D17 -3.03238 0.00079 0.00000 -0.02119 -0.02112 -3.05350 D18 0.61793 0.00071 0.00000 -0.01639 -0.01644 0.60149 D19 1.68750 0.00095 0.00000 -0.06130 -0.06123 1.62628 D20 -0.26439 0.00008 0.00000 -0.04352 -0.04345 -0.30784 D21 -2.89726 0.00001 0.00000 -0.03873 -0.03877 -2.93603 D22 -0.11441 0.00076 0.00000 0.04443 0.04444 -0.06997 D23 1.96124 0.00063 0.00000 0.05156 0.05159 2.01283 D24 -2.31032 0.00091 0.00000 0.05456 0.05457 -2.25576 D25 2.06254 0.00029 0.00000 0.03605 0.03608 2.09862 D26 -2.14500 0.00015 0.00000 0.04317 0.04323 -2.10177 D27 -0.13337 0.00044 0.00000 0.04617 0.04620 -0.08716 D28 -2.21493 0.00060 0.00000 0.04288 0.04284 -2.17209 D29 -0.13928 0.00047 0.00000 0.05001 0.04999 -0.08929 D30 1.87235 0.00075 0.00000 0.05301 0.05297 1.92532 D31 1.21825 -0.00275 0.00000 -0.02909 -0.02922 1.18903 D32 -1.51240 -0.00251 0.00000 -0.02981 -0.02987 -1.54227 D33 -0.49235 -0.00203 0.00000 -0.04462 -0.04465 -0.53700 D34 3.06018 -0.00178 0.00000 -0.04534 -0.04530 3.01488 D35 -3.13477 -0.00232 0.00000 -0.03260 -0.03273 3.11568 D36 0.41776 -0.00207 0.00000 -0.03332 -0.03338 0.38438 D37 -1.13768 0.00168 0.00000 0.00285 0.00288 -1.13480 D38 0.63755 0.00089 0.00000 -0.00994 -0.00998 0.62757 D39 -3.04691 -0.00097 0.00000 -0.00177 -0.00172 -3.04864 D40 1.59727 0.00113 0.00000 0.00122 0.00120 1.59846 D41 -2.91068 0.00034 0.00000 -0.01158 -0.01167 -2.92235 D42 -0.31197 -0.00151 0.00000 -0.00341 -0.00341 -0.31538 Item Value Threshold Converged? Maximum Force 0.008457 0.000450 NO RMS Force 0.001906 0.000300 NO Maximum Displacement 0.096116 0.001800 NO RMS Displacement 0.026281 0.001200 NO Predicted change in Energy=-4.350380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561912 -1.534625 1.981453 2 6 0 1.385989 -0.916189 1.053657 3 6 0 1.005190 0.255733 0.432924 4 6 0 -0.704947 -0.332232 -0.687561 5 6 0 -0.764323 -1.692236 -0.465480 6 6 0 -1.074832 -2.174279 0.799473 7 1 0 0.851868 -2.478265 2.403854 8 1 0 2.125237 -1.528243 0.557812 9 1 0 -0.213289 -2.343087 -1.130331 10 1 0 -1.787941 -1.635920 1.396049 11 1 0 -1.035195 -3.231083 0.986633 12 1 0 -0.048945 -0.921601 2.618876 13 1 0 1.621797 0.673543 -0.340867 14 1 0 0.423412 0.975186 0.978577 15 1 0 -1.344032 0.304494 -0.103818 16 1 0 -0.443378 0.058770 -1.652744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386497 0.000000 3 C 2.408282 1.379753 0.000000 4 C 3.189720 2.782959 2.127383 0.000000 5 C 2.787691 2.744789 2.780807 1.379295 0.000000 6 C 2.117820 2.775435 3.219598 2.396085 1.388844 7 H 1.073756 2.132697 3.373843 4.072588 3.385704 8 H 2.114422 1.080259 2.110136 3.315319 3.069784 9 H 3.307227 3.059989 3.268383 2.116911 1.081330 10 H 2.423791 3.272472 3.508210 2.685871 2.125148 11 H 2.533453 3.350426 4.077702 3.363826 2.133086 12 H 1.074827 2.123435 2.697351 3.422020 3.258665 13 H 3.375283 2.127804 1.074021 2.558421 3.362440 14 H 2.706307 2.123557 1.074158 2.399699 3.257477 15 H 3.370955 3.206685 2.410252 1.074526 2.110401 16 H 4.093519 3.409066 2.546989 1.073722 2.139772 6 7 8 9 10 6 C 0.000000 7 H 2.525592 0.000000 8 H 3.273561 2.435545 0.000000 9 H 2.120118 3.693683 2.997082 0.000000 10 H 1.074364 2.948526 4.003398 3.059773 0.000000 11 H 1.073980 2.477147 3.615505 2.438361 1.810744 12 H 2.435544 1.811326 3.056643 4.013002 2.242691 13 H 4.084394 4.249726 2.430831 3.618127 4.469542 14 H 3.492270 3.760493 3.056209 3.982941 3.447062 15 H 2.651927 4.342135 3.979008 3.056468 2.492360 16 H 3.376183 4.956833 3.742052 2.468760 3.738310 11 12 13 14 15 11 H 0.000000 12 H 2.995098 0.000000 13 H 4.905911 3.754456 0.000000 14 H 4.451999 2.551765 1.807774 0.000000 15 H 3.712784 3.254784 2.998088 2.178363 0.000000 16 H 4.259071 4.400391 2.522679 2.918046 1.808516 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 -1.011099 1.234888 0.210636 2 6 0 -1.370715 0.054775 -0.422123 3 6 0 -1.109167 -1.170760 0.155264 4 6 0 1.016725 -1.227275 0.211389 5 6 0 1.371614 -0.060845 -0.433551 6 6 0 1.104991 1.166611 0.159031 7 1 0 -1.167914 2.173488 -0.286749 8 1 0 -1.505680 0.085051 -1.493490 9 1 0 1.486484 -0.085907 -1.508470 10 1 0 1.189432 1.253353 1.226553 11 1 0 1.305143 2.070654 -0.385099 12 1 0 -1.052388 1.278511 1.283784 13 1 0 -1.322518 -2.072213 -0.388229 14 1 0 -1.158596 -1.270334 1.223654 15 1 0 1.018548 -1.232434 1.285900 16 1 0 1.193398 -2.184536 -0.241731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5433634 3.8186384 2.4203095 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 229.5955334841 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= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000284 0.003038 -0.010107 Ang= 1.21 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=4724547. 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) = -231.601964530 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 0.000467899 -0.001947808 -0.003917947 2 6 0.000166159 0.000987875 0.002291067 3 6 0.003612647 0.000200777 0.000785081 4 6 -0.002242309 -0.001922309 -0.003483944 5 6 -0.001394414 0.000569661 0.002773522 6 6 0.004634047 -0.001162556 -0.001812994 7 1 0.000972224 0.000714258 0.001120149 8 1 -0.001382792 0.002078016 0.002001602 9 1 -0.003988293 0.002348923 0.001076720 10 1 0.000145345 -0.000052438 0.000085845 11 1 -0.001581469 -0.000159571 -0.000429244 12 1 -0.000173825 -0.000322571 -0.000157274 13 1 0.000319876 -0.000051876 0.000254645 14 1 0.000515539 -0.000263424 0.000776251 15 1 -0.001001415 0.000075455 -0.001235838 16 1 0.000930781 -0.001092413 -0.000127642 ------------------------------------------------------------------- Cartesian Forces: Max 0.004634047 RMS 0.001710320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005057205 RMS 0.001220461 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 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 0 Eigenvalues --- -0.04663 0.00617 0.01131 0.01798 0.02280 Eigenvalues --- 0.03592 0.04047 0.04261 0.05134 0.06036 Eigenvalues --- 0.06159 0.06284 0.06297 0.06422 0.06987 Eigenvalues --- 0.07819 0.08094 0.08229 0.08477 0.08823 Eigenvalues --- 0.09343 0.10222 0.14928 0.15383 0.16708 Eigenvalues --- 0.18971 0.19121 0.32405 0.34952 0.37106 Eigenvalues --- 0.37229 0.37230 0.37231 0.37232 0.37232 Eigenvalues --- 0.37254 0.37276 0.37300 0.37346 0.45444 Eigenvalues --- 0.52181 1.460611000.000001000.000001000.00000 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: R2 R7 D34 D2 D21 1 0.51517 -0.49396 -0.21813 -0.17405 0.16384 A5 D33 D17 R1 R13 1 -0.16331 -0.16275 -0.16155 -0.12605 -0.12605 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03207 -0.12605 0.00024 -0.04663 2 R2 -0.59373 0.51517 0.00048 0.00617 3 R3 0.00000 0.00168 -0.00030 0.01131 4 R4 0.00001 -0.00434 0.00012 0.01798 5 R5 -0.03339 0.09555 0.00011 0.02280 6 R6 0.00001 -0.02717 0.00002 0.03592 7 R7 0.59142 -0.49396 -0.00034 0.04047 8 R8 0.00000 0.00533 0.00023 0.04261 9 R9 0.00000 0.00092 0.00000 0.05134 10 R10 -0.03011 0.09167 0.00005 0.06036 11 R11 0.00001 0.00219 -0.00003 0.06159 12 R12 0.00000 0.00401 -0.00005 0.06284 13 R13 0.03126 -0.12605 0.00001 0.06297 14 R14 0.00001 -0.03749 -0.00006 0.06422 15 R15 0.00000 -0.00288 -0.00008 0.06987 16 R16 0.00000 0.00153 -0.00003 0.07819 17 A1 0.12469 -0.07572 -0.00015 0.08094 18 A2 -0.03205 0.02056 -0.00005 0.08229 19 A3 0.01079 0.04115 0.00002 0.08477 20 A4 0.01387 0.08944 -0.00015 0.08823 21 A5 -0.04828 -0.16331 -0.00002 0.09343 22 A6 -0.02763 0.01297 -0.00013 0.10222 23 A7 0.00324 0.03277 0.00006 0.14928 24 A8 0.00369 0.00399 -0.00021 0.15383 25 A9 -0.00703 -0.01260 -0.00015 0.16708 26 A10 -0.12327 0.10363 -0.00029 0.18971 27 A11 0.03199 -0.05528 -0.00004 0.19121 28 A12 -0.01167 -0.04917 0.00092 0.32405 29 A13 -0.01284 0.07015 -0.00015 0.34952 30 A14 0.04700 0.06412 -0.00002 0.37106 31 A15 0.02681 -0.01292 -0.00011 0.37229 32 A16 -0.10272 0.09304 -0.00004 0.37230 33 A17 0.04362 0.09782 0.00008 0.37231 34 A18 -0.02354 0.05106 -0.00003 0.37232 35 A19 -0.01564 -0.04780 0.00007 0.37232 36 A20 0.03377 -0.05567 0.00010 0.37254 37 A21 0.02529 -0.01416 0.00002 0.37276 38 A22 -0.00372 0.05218 -0.00003 0.37300 39 A23 -0.00272 -0.02873 -0.00005 0.37346 40 A24 0.00628 -0.00238 0.00020 0.45444 41 A25 0.10314 -0.08563 -0.00029 0.52181 42 A26 -0.04419 -0.11190 -0.01137 1.46061 43 A27 0.02459 0.04800 0.000001000.00000 44 A28 0.01177 0.03876 0.000001000.00000 45 A29 -0.03137 0.02353 0.000001000.00000 46 A30 -0.02605 0.01446 0.000001000.00000 47 D1 0.05997 -0.10945 0.000001000.00000 48 D2 0.06183 -0.17405 0.000001000.00000 49 D3 0.14769 -0.04197 0.000001000.00000 50 D4 0.14955 -0.10657 0.000001000.00000 51 D5 0.03836 0.11663 0.000001000.00000 52 D6 0.04023 0.05203 0.000001000.00000 53 D7 0.00090 0.04163 0.000001000.00000 54 D8 -0.01848 0.05229 0.000001000.00000 55 D9 0.01438 0.05511 0.000001000.00000 56 D10 -0.01299 0.01167 0.000001000.00000 57 D11 -0.03237 0.02233 0.000001000.00000 58 D12 0.00049 0.02515 0.000001000.00000 59 D13 0.02359 0.01988 0.000001000.00000 60 D14 0.00421 0.03055 0.000001000.00000 61 D15 0.03708 0.03337 0.000001000.00000 62 D16 0.06255 -0.02768 0.000001000.00000 63 D17 0.14980 -0.16155 0.000001000.00000 64 D18 0.04044 0.09551 0.000001000.00000 65 D19 0.06302 0.04065 0.000001000.00000 66 D20 0.15027 -0.09322 0.000001000.00000 67 D21 0.04092 0.16384 0.000001000.00000 68 D22 0.00624 0.04608 0.000001000.00000 69 D23 -0.01438 0.03853 0.000001000.00000 70 D24 0.01801 0.05080 0.000001000.00000 71 D25 -0.01199 0.05455 0.000001000.00000 72 D26 -0.03262 0.04700 0.000001000.00000 73 D27 -0.00023 0.05927 0.000001000.00000 74 D28 0.02447 0.06328 0.000001000.00000 75 D29 0.00385 0.05573 0.000001000.00000 76 D30 0.03624 0.06799 0.000001000.00000 77 D31 -0.05709 -0.00906 0.000001000.00000 78 D32 -0.05816 -0.06444 0.000001000.00000 79 D33 -0.04429 -0.16275 0.000001000.00000 80 D34 -0.04536 -0.21813 0.000001000.00000 81 D35 -0.14533 0.09651 0.000001000.00000 82 D36 -0.14640 0.04113 0.000001000.00000 83 D37 -0.05749 0.05839 0.000001000.00000 84 D38 -0.04381 -0.11320 0.000001000.00000 85 D39 -0.14425 0.04708 0.000001000.00000 86 D40 -0.05849 0.10735 0.000001000.00000 87 D41 -0.04481 -0.06424 0.000001000.00000 88 D42 -0.14525 0.09604 0.000001000.00000 RFO step: Lambda0=1.220230888D-06 Lambda=-1.43945985D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00963151 RMS(Int)= 0.00004827 Iteration 2 RMS(Cart)= 0.00005754 RMS(Int)= 0.00001276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62010 -0.00185 0.00000 -0.00084 -0.00084 2.61926 R2 4.00210 0.00060 0.00000 -0.00358 -0.00357 3.99853 R3 2.02911 0.00008 0.00000 0.00022 0.00022 2.02933 R4 2.03113 -0.00018 0.00000 -0.00069 -0.00069 2.03044 R5 2.60736 -0.00080 0.00000 -0.00236 -0.00235 2.60500 R6 2.04139 -0.00304 0.00000 -0.00036 -0.00036 2.04103 R7 4.02017 0.00506 0.00000 0.01588 0.01587 4.03604 R8 2.02961 -0.00002 0.00000 -0.00040 -0.00040 2.02921 R9 2.02986 -0.00006 0.00000 -0.00013 -0.00013 2.02974 R10 2.60649 -0.00129 0.00000 -0.00248 -0.00248 2.60401 R11 2.03056 -0.00003 0.00000 -0.00025 -0.00025 2.03031 R12 2.02904 -0.00006 0.00000 -0.00031 -0.00031 2.02873 R13 2.62453 -0.00211 0.00000 -0.00238 -0.00237 2.62216 R14 2.04342 -0.00411 0.00000 0.00004 0.00004 2.04346 R15 2.03025 -0.00008 0.00000 -0.00026 -0.00026 2.02999 R16 2.02953 0.00002 0.00000 0.00006 0.00006 2.02959 A1 1.79322 0.00076 0.00000 0.00012 0.00009 1.79331 A2 2.08832 -0.00050 0.00000 0.00097 0.00098 2.08930 A3 2.07173 0.00011 0.00000 -0.00047 -0.00047 2.07125 A4 1.73434 0.00144 0.00000 -0.00118 -0.00117 1.73317 A5 1.63486 -0.00127 0.00000 0.00119 0.00120 1.63606 A6 2.00579 -0.00010 0.00000 -0.00060 -0.00060 2.00519 A7 2.11282 0.00246 0.00000 0.00063 0.00059 2.11340 A8 2.05011 -0.00146 0.00000 -0.00146 -0.00145 2.04865 A9 2.05285 -0.00106 0.00000 -0.00175 -0.00174 2.05112 A10 1.79678 -0.00026 0.00000 -0.00603 -0.00607 1.79071 A11 2.08989 -0.00055 0.00000 0.00380 0.00376 2.09366 A12 2.08270 0.00003 0.00000 -0.00145 -0.00145 2.08125 A13 1.76151 0.00135 0.00000 -0.00655 -0.00652 1.75499 A14 1.58808 -0.00045 0.00000 0.00308 0.00308 1.59116 A15 2.00025 0.00023 0.00000 0.00243 0.00242 2.00267 A16 1.79498 -0.00042 0.00000 -0.00062 -0.00067 1.79432 A17 1.59900 -0.00023 0.00000 -0.00450 -0.00449 1.59452 A18 1.74871 0.00119 0.00000 -0.00229 -0.00227 1.74644 A19 2.06145 -0.00006 0.00000 0.00454 0.00454 2.06599 A20 2.11097 -0.00035 0.00000 -0.00287 -0.00287 2.10809 A21 2.00143 0.00016 0.00000 0.00212 0.00210 2.00353 A22 2.09266 0.00312 0.00000 0.00288 0.00288 2.09554 A23 2.06298 -0.00162 0.00000 -0.00113 -0.00113 2.06185 A24 2.05446 -0.00140 0.00000 -0.00090 -0.00090 2.05356 A25 1.80360 0.00046 0.00000 0.00043 0.00042 1.80402 A26 1.62254 -0.00101 0.00000 -0.00017 -0.00017 1.62237 A27 1.74307 0.00144 0.00000 -0.00122 -0.00121 1.74186 A28 2.07171 -0.00012 0.00000 0.00026 0.00027 2.07197 A29 2.08518 -0.00020 0.00000 0.00064 0.00064 2.08582 A30 2.00514 -0.00016 0.00000 -0.00045 -0.00046 2.00468 D1 1.17565 -0.00154 0.00000 0.00173 0.00173 1.17738 D2 -1.57061 -0.00109 0.00000 0.00936 0.00937 -1.56124 D3 3.07306 0.00053 0.00000 0.00078 0.00078 3.07384 D4 0.32680 0.00098 0.00000 0.00841 0.00841 0.33521 D5 -0.59514 -0.00052 0.00000 0.00041 0.00041 -0.59473 D6 2.94179 -0.00008 0.00000 0.00804 0.00804 2.94983 D7 -0.04566 -0.00019 0.00000 0.01045 0.01047 -0.03520 D8 -2.14755 0.00016 0.00000 0.01015 0.01016 -2.13740 D9 2.11289 0.00034 0.00000 0.01082 0.01083 2.12372 D10 -2.20051 -0.00046 0.00000 0.00981 0.00982 -2.19070 D11 1.98078 -0.00012 0.00000 0.00950 0.00951 1.99029 D12 -0.04196 0.00007 0.00000 0.01018 0.01018 -0.03178 D13 2.05787 -0.00030 0.00000 0.01034 0.01035 2.06822 D14 -0.04402 0.00004 0.00000 0.01004 0.01004 -0.03398 D15 -2.06676 0.00023 0.00000 0.01071 0.01071 -2.05605 D16 -1.11939 0.00186 0.00000 -0.01205 -0.01204 -1.13143 D17 -3.05350 0.00062 0.00000 -0.00147 -0.00145 -3.05495 D18 0.60149 0.00118 0.00000 -0.01248 -0.01248 0.58901 D19 1.62628 0.00133 0.00000 -0.01962 -0.01962 1.60665 D20 -0.30784 0.00008 0.00000 -0.00905 -0.00903 -0.31687 D21 -2.93603 0.00065 0.00000 -0.02006 -0.02006 -2.95610 D22 -0.06997 0.00045 0.00000 0.01622 0.01621 -0.05377 D23 2.01283 0.00025 0.00000 0.01959 0.01957 2.03239 D24 -2.25576 0.00051 0.00000 0.02053 0.02052 -2.23524 D25 2.09862 0.00029 0.00000 0.01536 0.01537 2.11399 D26 -2.10177 0.00010 0.00000 0.01872 0.01874 -2.08303 D27 -0.08716 0.00035 0.00000 0.01967 0.01968 -0.06748 D28 -2.17209 0.00058 0.00000 0.01781 0.01781 -2.15428 D29 -0.08929 0.00038 0.00000 0.02117 0.02117 -0.06812 D30 1.92532 0.00064 0.00000 0.02212 0.02212 1.94744 D31 1.18903 -0.00202 0.00000 -0.00817 -0.00818 1.18085 D32 -1.54227 -0.00193 0.00000 -0.01022 -0.01023 -1.55250 D33 -0.53700 -0.00149 0.00000 -0.00394 -0.00393 -0.54094 D34 3.01488 -0.00140 0.00000 -0.00600 -0.00598 3.00890 D35 3.11568 -0.00100 0.00000 -0.01283 -0.01285 3.10284 D36 0.38438 -0.00090 0.00000 -0.01489 -0.01489 0.36949 D37 -1.13480 0.00134 0.00000 -0.00608 -0.00607 -1.14087 D38 0.62757 0.00037 0.00000 -0.00593 -0.00592 0.62165 D39 -3.04864 -0.00066 0.00000 -0.00516 -0.00515 -3.05379 D40 1.59846 0.00119 0.00000 -0.00409 -0.00409 1.59437 D41 -2.92235 0.00022 0.00000 -0.00394 -0.00394 -2.92629 D42 -0.31538 -0.00081 0.00000 -0.00317 -0.00317 -0.31855 Item Value Threshold Converged? Maximum Force 0.005057 0.000450 NO RMS Force 0.001220 0.000300 NO Maximum Displacement 0.030584 0.001800 NO RMS Displacement 0.009640 0.001200 NO Predicted change in Energy=-7.225310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.565224 -1.537896 1.979651 2 6 0 1.385089 -0.914499 1.052108 3 6 0 1.003744 0.261056 0.441428 4 6 0 -0.703609 -0.336369 -0.694175 5 6 0 -0.764491 -1.693481 -0.463157 6 6 0 -1.075440 -2.169958 0.802418 7 1 0 0.855556 -2.484540 2.395319 8 1 0 2.115443 -1.526782 0.543934 9 1 0 -0.215046 -2.348578 -1.125185 10 1 0 -1.784319 -1.626167 1.398857 11 1 0 -1.041117 -3.226343 0.993147 12 1 0 -0.041383 -0.928181 2.623655 13 1 0 1.615293 0.686484 -0.331933 14 1 0 0.416157 0.971853 0.992046 15 1 0 -1.343018 0.308458 -0.120002 16 1 0 -0.429560 0.044909 -1.659601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386051 0.000000 3 C 2.407210 1.378508 0.000000 4 C 3.194206 2.783235 2.135782 0.000000 5 C 2.785617 2.742907 2.786601 1.377980 0.000000 6 C 2.115930 2.773576 3.219184 2.395850 1.387588 7 H 1.073874 2.132990 3.373121 4.073156 3.379528 8 H 2.112957 1.080069 2.107783 3.301068 3.055493 9 H 3.302428 3.059022 3.278706 2.115053 1.081352 10 H 2.421873 3.266780 3.500225 2.685571 2.124071 11 H 2.530686 3.351801 4.080172 3.363467 2.132371 12 H 1.074461 2.122444 2.696051 3.434644 3.261438 13 H 3.375490 2.128781 1.073810 2.560225 3.368208 14 H 2.701190 2.121500 1.074091 2.410116 3.258152 15 H 3.385108 3.211235 2.413450 1.074392 2.111920 16 H 4.091335 3.400998 2.552529 1.073557 2.136740 6 7 8 9 10 6 C 0.000000 7 H 2.522904 0.000000 8 H 3.265306 2.435619 0.000000 9 H 2.118451 3.682203 2.982027 0.000000 10 H 1.074224 2.949353 3.993609 3.058640 0.000000 11 H 1.074013 2.472595 3.613055 2.437251 1.810390 12 H 2.434787 1.810771 3.055399 4.012666 2.241682 13 H 4.084857 4.250940 2.432250 3.631940 4.461092 14 H 3.483073 3.756181 3.054759 3.988276 3.428891 15 H 2.658006 4.354469 3.971129 3.056559 2.498890 16 H 3.374068 4.948940 3.715214 2.461787 3.739255 11 12 13 14 15 11 H 0.000000 12 H 2.989912 0.000000 13 H 4.911472 3.753294 0.000000 14 H 4.443928 2.545903 1.808945 0.000000 15 H 3.718206 3.278899 2.989886 2.184362 0.000000 16 H 4.255838 4.409521 2.521060 2.933547 1.809483 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 -1.015213 1.232736 0.203821 2 6 0 -1.368595 0.048844 -0.424399 3 6 0 -1.110703 -1.172200 0.161115 4 6 0 1.023934 -1.225887 0.205889 5 6 0 1.372361 -0.054404 -0.430550 6 6 0 1.099397 1.168437 0.165731 7 1 0 -1.169526 2.168836 -0.299280 8 1 0 -1.487949 0.072436 -1.497594 9 1 0 1.490490 -0.073608 -1.505259 10 1 0 1.176544 1.250381 1.234043 11 1 0 1.300243 2.075954 -0.372394 12 1 0 -1.064521 1.282094 1.276014 13 1 0 -1.319036 -2.078794 -0.375311 14 1 0 -1.157267 -1.261711 1.230456 15 1 0 1.026455 -1.243572 1.280133 16 1 0 1.197484 -2.177170 -0.260442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5453301 3.8168837 2.4196829 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 229.6231796168 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= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000063 0.000786 -0.001475 Ang= -0.19 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=4724547. 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) = -231.602087908 A.U. after 11 cycles NFock= 11 Conv=0.75D-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 -0.001150470 -0.002985137 -0.003538280 2 6 0.000683501 0.001478355 0.000725645 3 6 0.003898651 -0.000105927 0.001351018 4 6 -0.002535301 -0.001990146 -0.003846441 5 6 -0.000842041 0.001122646 0.000989884 6 6 0.004868518 -0.001570238 0.000603961 7 1 0.001108440 0.000840139 0.001056088 8 1 -0.000750110 0.002171094 0.002328485 9 1 -0.003932952 0.002333152 0.001062184 10 1 -0.000170002 -0.000069934 0.000027418 11 1 -0.001636431 -0.000137557 -0.000500990 12 1 -0.000163532 -0.000112812 0.000190488 13 1 0.000405434 -0.000120581 0.000254354 14 1 0.000427907 -0.000070796 0.000550929 15 1 -0.000877287 0.000014534 -0.001076855 16 1 0.000665673 -0.000796792 -0.000177890 ------------------------------------------------------------------- Cartesian Forces: Max 0.004868518 RMS 0.001709382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005421569 RMS 0.001188410 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 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 0 0 Eigenvalues --- -0.04845 0.00482 0.01142 0.01813 0.02265 Eigenvalues --- 0.03480 0.04077 0.04193 0.05130 0.06074 Eigenvalues --- 0.06185 0.06279 0.06303 0.06375 0.07040 Eigenvalues --- 0.07819 0.08084 0.08227 0.08470 0.08835 Eigenvalues --- 0.09341 0.10255 0.14917 0.15359 0.16659 Eigenvalues --- 0.18906 0.19156 0.32148 0.34961 0.37110 Eigenvalues --- 0.37229 0.37229 0.37230 0.37232 0.37232 Eigenvalues --- 0.37254 0.37276 0.37300 0.37347 0.45525 Eigenvalues --- 0.52219 1.357051000.000001000.000001000.00000 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 R2 D34 D21 D2 1 0.52133 -0.49395 0.20864 -0.20422 0.16773 D33 A5 D17 D18 R1 1 0.16373 0.15910 0.14412 -0.13962 0.12736 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03217 0.12736 0.00097 -0.04845 2 R2 -0.59227 -0.49395 0.00146 0.00482 3 R3 0.00000 -0.00203 0.00012 0.01142 4 R4 0.00000 0.00442 -0.00035 0.01813 5 R5 -0.03302 -0.09942 0.00030 0.02265 6 R6 0.00000 0.02944 -0.00065 0.03480 7 R7 0.59272 0.52133 -0.00014 0.04077 8 R8 0.00000 -0.00605 0.00045 0.04193 9 R9 0.00000 -0.00112 0.00000 0.05130 10 R10 -0.03042 -0.09265 -0.00002 0.06074 11 R11 0.00000 -0.00276 -0.00002 0.06185 12 R12 0.00000 -0.00440 0.00006 0.06279 13 R13 0.03131 0.12686 0.00013 0.06303 14 R14 0.00000 0.03990 -0.00026 0.06375 15 R15 0.00000 0.00310 0.00002 0.07040 16 R16 0.00000 -0.00195 0.00002 0.07819 17 A1 0.12424 0.07217 -0.00012 0.08084 18 A2 -0.03158 -0.02221 -0.00004 0.08227 19 A3 0.01022 -0.03649 -0.00010 0.08470 20 A4 0.01363 -0.08597 0.00001 0.08835 21 A5 -0.04761 0.15910 -0.00002 0.09341 22 A6 -0.02757 -0.01375 -0.00004 0.10255 23 A7 0.00244 -0.03330 0.00011 0.14917 24 A8 0.00411 -0.00257 -0.00009 0.15359 25 A9 -0.00654 0.01243 -0.00035 0.16659 26 A10 -0.12363 -0.11189 0.00098 0.18906 27 A11 0.03125 0.06090 0.00057 0.19156 28 A12 -0.01205 0.04640 0.00104 0.32148 29 A13 -0.01265 -0.08045 0.00021 0.34961 30 A14 0.04724 -0.06809 0.00018 0.37110 31 A15 0.02688 0.01851 0.00009 0.37229 32 A16 -0.10333 -0.09498 0.00000 0.37229 33 A17 0.04435 -0.10984 -0.00001 0.37230 34 A18 -0.02368 -0.05572 -0.00002 0.37232 35 A19 -0.01598 0.05411 0.00000 0.37232 36 A20 0.03337 0.05109 -0.00011 0.37254 37 A21 0.02527 0.01972 0.00002 0.37276 38 A22 -0.00303 -0.04868 0.00002 0.37300 39 A23 -0.00306 0.02815 0.00011 0.37347 40 A24 0.00603 0.00341 -0.00104 0.45525 41 A25 0.10286 0.08059 0.00179 0.52219 42 A26 -0.04409 0.11611 -0.01064 1.35705 43 A27 0.02478 -0.05512 0.000001000.00000 44 A28 0.01202 -0.03702 0.000001000.00000 45 A29 -0.03167 -0.02154 0.000001000.00000 46 A30 -0.02594 -0.01382 0.000001000.00000 47 D1 0.06117 0.10657 0.000001000.00000 48 D2 0.06264 0.16773 0.000001000.00000 49 D3 0.14862 0.04026 0.000001000.00000 50 D4 0.15009 0.10143 0.000001000.00000 51 D5 0.03926 -0.11390 0.000001000.00000 52 D6 0.04072 -0.05273 0.000001000.00000 53 D7 0.00158 -0.00495 0.000001000.00000 54 D8 -0.01805 -0.01778 0.000001000.00000 55 D9 0.01460 -0.02104 0.000001000.00000 56 D10 -0.01244 0.02675 0.000001000.00000 57 D11 -0.03206 0.01391 0.000001000.00000 58 D12 0.00058 0.01066 0.000001000.00000 59 D13 0.02393 0.01989 0.000001000.00000 60 D14 0.00430 0.00705 0.000001000.00000 61 D15 0.03695 0.00380 0.000001000.00000 62 D16 0.06162 -0.00605 0.000001000.00000 63 D17 0.14932 0.14412 0.000001000.00000 64 D18 0.03981 -0.13962 0.000001000.00000 65 D19 0.06252 -0.07064 0.000001000.00000 66 D20 0.15022 0.07953 0.000001000.00000 67 D21 0.04070 -0.20422 0.000001000.00000 68 D22 0.00575 -0.00393 0.000001000.00000 69 D23 -0.01477 0.00720 0.000001000.00000 70 D24 0.01764 -0.00167 0.000001000.00000 71 D25 -0.01178 -0.01156 0.000001000.00000 72 D26 -0.03229 -0.00043 0.000001000.00000 73 D27 0.00012 -0.00930 0.000001000.00000 74 D28 0.02453 -0.01628 0.000001000.00000 75 D29 0.00401 -0.00515 0.000001000.00000 76 D30 0.03642 -0.01401 0.000001000.00000 77 D31 -0.05632 -0.00401 0.000001000.00000 78 D32 -0.05760 0.04090 0.000001000.00000 79 D33 -0.04358 0.16373 0.000001000.00000 80 D34 -0.04486 0.20864 0.000001000.00000 81 D35 -0.14477 -0.11841 0.000001000.00000 82 D36 -0.14605 -0.07350 0.000001000.00000 83 D37 -0.05802 -0.08353 0.000001000.00000 84 D38 -0.04425 0.09069 0.000001000.00000 85 D39 -0.14476 -0.06090 0.000001000.00000 86 D40 -0.05881 -0.12250 0.000001000.00000 87 D41 -0.04505 0.05172 0.000001000.00000 88 D42 -0.14555 -0.09986 0.000001000.00000 RFO step: Lambda0=1.945646167D-05 Lambda=-5.34441424D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03503779 RMS(Int)= 0.00049967 Iteration 2 RMS(Cart)= 0.00065171 RMS(Int)= 0.00014242 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61926 -0.00028 0.00000 -0.00476 -0.00479 2.61447 R2 3.99853 -0.00001 0.00000 0.03338 0.03339 4.03192 R3 2.02933 -0.00003 0.00000 -0.00025 -0.00025 2.02907 R4 2.03044 0.00014 0.00000 -0.00004 -0.00004 2.03040 R5 2.60500 -0.00100 0.00000 -0.00454 -0.00452 2.60049 R6 2.04103 -0.00283 0.00000 -0.00078 -0.00078 2.04025 R7 4.03604 0.00542 0.00000 0.02212 0.02210 4.05815 R8 2.02921 0.00000 0.00000 -0.00076 -0.00076 2.02844 R9 2.02974 0.00000 0.00000 0.00006 0.00006 2.02979 R10 2.60401 -0.00113 0.00000 -0.00167 -0.00170 2.60231 R11 2.03031 -0.00004 0.00000 -0.00091 -0.00091 2.02940 R12 2.02873 0.00005 0.00000 0.00003 0.00003 2.02876 R13 2.62216 -0.00007 0.00000 -0.00548 -0.00545 2.61671 R14 2.04346 -0.00406 0.00000 -0.00207 -0.00207 2.04139 R15 2.02999 0.00009 0.00000 0.00000 0.00000 2.02999 R16 2.02959 -0.00001 0.00000 -0.00019 -0.00019 2.02940 A1 1.79331 0.00090 0.00000 -0.00139 -0.00185 1.79146 A2 2.08930 -0.00067 0.00000 -0.00402 -0.00395 2.08535 A3 2.07125 0.00012 0.00000 0.00655 0.00652 2.07777 A4 1.73317 0.00157 0.00000 0.01478 0.01503 1.74820 A5 1.63606 -0.00128 0.00000 -0.01583 -0.01569 1.62038 A6 2.00519 -0.00008 0.00000 -0.00141 -0.00138 2.00382 A7 2.11340 0.00224 0.00000 0.00565 0.00537 2.11877 A8 2.04865 -0.00130 0.00000 0.00251 0.00255 2.05120 A9 2.05112 -0.00093 0.00000 -0.00172 -0.00168 2.04943 A10 1.79071 0.00001 0.00000 -0.00530 -0.00580 1.78492 A11 2.09366 -0.00064 0.00000 0.00285 0.00288 2.09654 A12 2.08125 0.00014 0.00000 -0.00349 -0.00345 2.07780 A13 1.75499 0.00137 0.00000 -0.00336 -0.00309 1.75191 A14 1.59116 -0.00073 0.00000 0.00068 0.00077 1.59193 A15 2.00267 0.00020 0.00000 0.00459 0.00455 2.00723 A16 1.79432 -0.00064 0.00000 0.00153 0.00097 1.79529 A17 1.59452 -0.00025 0.00000 -0.00812 -0.00795 1.58657 A18 1.74644 0.00134 0.00000 0.00381 0.00406 1.75050 A19 2.06599 -0.00007 0.00000 0.00606 0.00607 2.07206 A20 2.10809 -0.00021 0.00000 -0.00813 -0.00802 2.10008 A21 2.00353 0.00008 0.00000 0.00367 0.00363 2.00716 A22 2.09554 0.00303 0.00000 0.01141 0.01109 2.10664 A23 2.06185 -0.00160 0.00000 -0.00451 -0.00451 2.05734 A24 2.05356 -0.00132 0.00000 0.00020 0.00027 2.05383 A25 1.80402 0.00043 0.00000 -0.00708 -0.00746 1.79655 A26 1.62237 -0.00081 0.00000 0.00011 0.00014 1.62252 A27 1.74186 0.00148 0.00000 -0.00116 -0.00090 1.74096 A28 2.07197 -0.00021 0.00000 0.00145 0.00148 2.07346 A29 2.08582 -0.00021 0.00000 0.00312 0.00315 2.08897 A30 2.00468 -0.00018 0.00000 -0.00034 -0.00038 2.00430 D1 1.17738 -0.00158 0.00000 -0.01758 -0.01773 1.15965 D2 -1.56124 -0.00135 0.00000 -0.03484 -0.03490 -1.59614 D3 3.07384 0.00067 0.00000 -0.00208 -0.00222 3.07162 D4 0.33521 0.00090 0.00000 -0.01934 -0.01939 0.31582 D5 -0.59473 -0.00065 0.00000 -0.00015 -0.00013 -0.59486 D6 2.94983 -0.00042 0.00000 -0.01741 -0.01730 2.93253 D7 -0.03520 -0.00026 0.00000 0.04937 0.04939 0.01419 D8 -2.13740 0.00011 0.00000 0.04923 0.04926 -2.08814 D9 2.12372 0.00026 0.00000 0.04972 0.04975 2.17346 D10 -2.19070 -0.00045 0.00000 0.04859 0.04856 -2.14214 D11 1.99029 -0.00007 0.00000 0.04845 0.04844 2.03872 D12 -0.03178 0.00008 0.00000 0.04894 0.04892 0.01714 D13 2.06822 -0.00033 0.00000 0.05117 0.05119 2.11941 D14 -0.03398 0.00005 0.00000 0.05103 0.05107 0.01708 D15 -2.05605 0.00019 0.00000 0.05152 0.05155 -2.00450 D16 -1.13143 0.00190 0.00000 -0.03473 -0.03455 -1.16598 D17 -3.05495 0.00048 0.00000 -0.02817 -0.02798 -3.08293 D18 0.58901 0.00108 0.00000 -0.03818 -0.03815 0.55086 D19 1.60665 0.00159 0.00000 -0.01651 -0.01646 1.59019 D20 -0.31687 0.00017 0.00000 -0.00994 -0.00989 -0.32676 D21 -2.95610 0.00077 0.00000 -0.01996 -0.02006 -2.97616 D22 -0.05377 0.00045 0.00000 0.05822 0.05826 0.00449 D23 2.03239 0.00020 0.00000 0.06252 0.06253 2.09492 D24 -2.23524 0.00038 0.00000 0.06500 0.06502 -2.17022 D25 2.11399 0.00029 0.00000 0.05800 0.05802 2.17202 D26 -2.08303 0.00005 0.00000 0.06230 0.06230 -2.02074 D27 -0.06748 0.00023 0.00000 0.06478 0.06479 -0.00269 D28 -2.15428 0.00049 0.00000 0.06247 0.06251 -2.09178 D29 -0.06812 0.00025 0.00000 0.06677 0.06678 -0.00134 D30 1.94744 0.00043 0.00000 0.06925 0.06927 2.01670 D31 1.18085 -0.00200 0.00000 -0.02585 -0.02596 1.15489 D32 -1.55250 -0.00195 0.00000 -0.04493 -0.04490 -1.59740 D33 -0.54094 -0.00132 0.00000 -0.01905 -0.01904 -0.55998 D34 3.00890 -0.00126 0.00000 -0.03813 -0.03798 2.97092 D35 3.10284 -0.00089 0.00000 -0.02372 -0.02388 3.07895 D36 0.36949 -0.00084 0.00000 -0.04280 -0.04283 0.32666 D37 -1.14087 0.00129 0.00000 -0.02466 -0.02444 -1.16531 D38 0.62165 0.00051 0.00000 -0.02830 -0.02827 0.59338 D39 -3.05379 -0.00073 0.00000 -0.01979 -0.01963 -3.07341 D40 1.59437 0.00117 0.00000 -0.00676 -0.00664 1.58774 D41 -2.92629 0.00039 0.00000 -0.01040 -0.01046 -2.93675 D42 -0.31855 -0.00086 0.00000 -0.00189 -0.00182 -0.32036 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001188 0.000300 NO Maximum Displacement 0.111266 0.001800 NO RMS Displacement 0.035058 0.001200 NO Predicted change in Energy=-2.808245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589391 -1.554420 1.976497 2 6 0 1.386286 -0.908155 1.048367 3 6 0 0.990550 0.272084 0.461742 4 6 0 -0.693595 -0.347000 -0.718112 5 6 0 -0.771523 -1.696775 -0.456598 6 6 0 -1.093556 -2.154037 0.810135 7 1 0 0.898125 -2.505877 2.366789 8 1 0 2.125577 -1.498567 0.528255 9 1 0 -0.239329 -2.369947 -1.112773 10 1 0 -1.780845 -1.583664 1.407016 11 1 0 -1.088337 -3.208762 1.012164 12 1 0 -0.014658 -0.967844 2.643937 13 1 0 1.599748 0.728190 -0.295254 14 1 0 0.376865 0.952822 1.021851 15 1 0 -1.338592 0.321204 -0.178882 16 1 0 -0.387583 0.000713 -1.686625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383519 0.000000 3 C 2.406559 1.376118 0.000000 4 C 3.219446 2.785902 2.147478 0.000000 5 C 2.791470 2.746449 2.797258 1.377082 0.000000 6 C 2.133601 2.785426 3.217288 2.400186 1.384704 7 H 1.073739 2.128205 3.369691 4.087901 3.378444 8 H 2.111964 1.079654 2.104261 3.290481 3.066335 9 H 3.300825 3.074083 3.312405 2.110552 1.080258 10 H 2.437865 3.258169 3.466695 2.688424 2.122400 11 H 2.545890 3.379033 4.091580 3.367397 2.131605 12 H 1.074441 2.124159 2.703672 3.485653 3.273760 13 H 3.375201 2.128029 1.073405 2.567930 3.395499 14 H 2.691241 2.117279 1.074121 2.421341 3.244220 15 H 3.446845 3.231474 2.416136 1.073913 2.114458 16 H 4.097728 3.384203 2.566782 1.073575 2.131159 6 7 8 9 10 6 C 0.000000 7 H 2.552206 0.000000 8 H 3.297259 2.429305 0.000000 9 H 2.115158 3.663281 3.007500 0.000000 10 H 1.074225 2.991408 4.004947 3.056771 0.000000 11 H 1.073912 2.505012 3.672626 2.437167 1.810088 12 H 2.435961 1.809843 3.055877 4.016123 2.242459 13 H 4.096707 4.247110 2.431689 3.694455 4.435178 14 H 3.443768 3.747422 3.051383 3.997137 3.352286 15 H 2.676755 4.413131 3.976440 3.053331 2.517773 16 H 3.372707 4.936213 3.670082 2.443627 3.744602 11 12 13 14 15 11 H 0.000000 12 H 2.972740 0.000000 13 H 4.943151 3.757883 0.000000 14 H 4.411994 2.544290 1.811262 0.000000 15 H 3.733883 3.373833 2.968674 2.187119 0.000000 16 H 4.251500 4.453194 2.532710 2.970981 1.811194 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 -1.066359 1.206252 0.177327 2 6 0 -1.370176 -0.002241 -0.423809 3 6 0 -1.076676 -1.200268 0.186346 4 6 0 1.070793 -1.201528 0.180036 5 6 0 1.376273 -0.003056 -0.425523 6 6 0 1.067196 1.198637 0.189139 7 1 0 -1.249646 2.121386 -0.353569 8 1 0 -1.497151 -0.008219 -1.495954 9 1 0 1.510333 0.001541 -1.497420 10 1 0 1.117017 1.259805 1.260464 11 1 0 1.255199 2.122717 -0.324688 12 1 0 -1.125248 1.286119 1.247176 13 1 0 -1.272056 -2.125543 -0.321484 14 1 0 -1.096257 -1.257979 1.258737 15 1 0 1.090852 -1.257819 1.252285 16 1 0 1.260647 -2.128779 -0.326646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5445195 3.7891187 2.4053879 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 229.3426789640 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.000158 0.000145 -0.016045 Ang= 1.84 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=4724547. 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) = -231.602396860 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 -0.002626190 -0.003241191 -0.002552944 2 6 0.002487161 0.001016755 0.000883853 3 6 0.001966720 0.000632781 0.000269533 4 6 -0.001351737 -0.000632497 -0.002761807 5 6 -0.001113753 0.000011372 -0.000410010 6 6 0.004411975 -0.001908834 0.001354966 7 1 0.000410548 0.000306993 0.000770250 8 1 -0.000680212 0.001701833 0.002304363 9 1 -0.002792934 0.001686608 0.001175612 10 1 0.000031988 0.000099961 0.000167203 11 1 -0.001104038 -0.000071245 -0.000407799 12 1 0.000068173 0.000159882 -0.000125158 13 1 0.000128164 -0.000067637 -0.000149329 14 1 0.000829953 0.000398229 0.000368709 15 1 -0.000648100 0.000191849 -0.000761666 16 1 -0.000017716 -0.000284858 -0.000125777 ------------------------------------------------------------------- Cartesian Forces: Max 0.004411975 RMS 0.001426378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004191028 RMS 0.000941589 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 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 0 0 0 Eigenvalues --- -0.04395 0.00404 0.01149 0.01777 0.01968 Eigenvalues --- 0.02308 0.04039 0.04525 0.05128 0.06041 Eigenvalues --- 0.06190 0.06265 0.06289 0.06368 0.07304 Eigenvalues --- 0.07817 0.08136 0.08237 0.08485 0.08890 Eigenvalues --- 0.09327 0.10279 0.15015 0.15326 0.16572 Eigenvalues --- 0.18705 0.19207 0.32075 0.34985 0.37134 Eigenvalues --- 0.37229 0.37229 0.37230 0.37232 0.37232 Eigenvalues --- 0.37256 0.37277 0.37300 0.37353 0.45373 Eigenvalues --- 0.51952 1.217411000.000001000.000001000.00000 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: R2 R7 D6 D34 D33 1 0.49584 -0.48830 0.20297 -0.18716 -0.18592 D5 D18 A26 A5 D41 1 0.16926 0.16844 -0.15923 -0.14831 -0.14713 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03271 -0.12304 -0.00160 -0.04395 2 R2 -0.59226 0.49584 0.00029 0.00404 3 R3 0.00000 0.00112 0.00035 0.01149 4 R4 0.00000 -0.00361 0.00243 0.01777 5 R5 -0.03240 0.10162 0.00133 0.01968 6 R6 0.00000 -0.03370 -0.00020 0.02308 7 R7 0.59304 -0.48830 0.00020 0.04039 8 R8 0.00000 0.00584 0.00082 0.04525 9 R9 0.00000 0.00242 -0.00003 0.05128 10 R10 -0.03115 0.09491 0.00014 0.06041 11 R11 0.00000 0.00328 0.00023 0.06190 12 R12 0.00000 0.00491 0.00021 0.06265 13 R13 0.03083 -0.12029 -0.00006 0.06289 14 R14 0.00000 -0.04426 -0.00056 0.06368 15 R15 0.00000 -0.00238 -0.00043 0.07304 16 R16 0.00000 0.00117 -0.00006 0.07817 17 A1 0.12393 -0.08939 -0.00006 0.08136 18 A2 -0.03149 0.03392 -0.00005 0.08237 19 A3 0.01022 0.03560 0.00003 0.08485 20 A4 0.01371 0.04902 0.00016 0.08890 21 A5 -0.04758 -0.14831 -0.00014 0.09327 22 A6 -0.02725 0.02504 0.00053 0.10279 23 A7 -0.00078 0.02979 0.00011 0.15015 24 A8 0.00557 -0.00913 -0.00018 0.15326 25 A9 -0.00480 -0.02992 -0.00075 0.16572 26 A10 -0.12406 0.08734 -0.00101 0.18705 27 A11 0.03168 -0.06824 0.00057 0.19207 28 A12 -0.01323 -0.03631 0.00082 0.32075 29 A13 -0.01299 0.03485 -0.00011 0.34985 30 A14 0.04765 0.13742 -0.00036 0.37134 31 A15 0.02682 -0.01616 -0.00011 0.37229 32 A16 -0.10356 0.09055 0.00013 0.37229 33 A17 0.04469 0.13408 0.00003 0.37230 34 A18 -0.02412 0.04415 -0.00007 0.37232 35 A19 -0.01545 -0.05069 -0.00001 0.37232 36 A20 0.03261 -0.05332 0.00003 0.37256 37 A21 0.02513 -0.02330 0.00008 0.37277 38 A22 0.00019 0.04622 -0.00030 0.37300 39 A23 -0.00461 -0.03786 0.00002 0.37353 40 A24 0.00440 -0.00718 0.00010 0.45373 41 A25 0.10322 -0.08133 0.00359 0.51952 42 A26 -0.04496 -0.15923 -0.00707 1.21741 43 A27 0.02528 0.06269 0.000001000.00000 44 A28 0.01329 0.03113 0.000001000.00000 45 A29 -0.03234 0.04039 0.000001000.00000 46 A30 -0.02574 0.01663 0.000001000.00000 47 D1 0.06163 -0.04979 0.000001000.00000 48 D2 0.06267 -0.01607 0.000001000.00000 49 D3 0.14889 -0.03537 0.000001000.00000 50 D4 0.14993 -0.00166 0.000001000.00000 51 D5 0.03973 0.16926 0.000001000.00000 52 D6 0.04077 0.20297 0.000001000.00000 53 D7 0.00438 -0.02213 0.000001000.00000 54 D8 -0.01629 0.00849 0.000001000.00000 55 D9 0.01624 0.01702 0.000001000.00000 56 D10 -0.01179 -0.04552 0.000001000.00000 57 D11 -0.03246 -0.01490 0.000001000.00000 58 D12 0.00007 -0.00637 0.000001000.00000 59 D13 0.02484 -0.04506 0.000001000.00000 60 D14 0.00417 -0.01444 0.000001000.00000 61 D15 0.03669 -0.00591 0.000001000.00000 62 D16 0.06065 -0.03500 0.000001000.00000 63 D17 0.14901 -0.10878 0.000001000.00000 64 D18 0.03942 0.16844 0.000001000.00000 65 D19 0.06180 -0.06430 0.000001000.00000 66 D20 0.15017 -0.13808 0.000001000.00000 67 D21 0.04057 0.13914 0.000001000.00000 68 D22 0.00352 0.00766 0.000001000.00000 69 D23 -0.01574 0.00508 0.000001000.00000 70 D24 0.01675 0.01392 0.000001000.00000 71 D25 -0.01284 -0.02084 0.000001000.00000 72 D26 -0.03210 -0.02342 0.000001000.00000 73 D27 0.00039 -0.01458 0.000001000.00000 74 D28 0.02331 -0.00415 0.000001000.00000 75 D29 0.00405 -0.00674 0.000001000.00000 76 D30 0.03655 0.00211 0.000001000.00000 77 D31 -0.05647 0.00993 0.000001000.00000 78 D32 -0.05735 0.00870 0.000001000.00000 79 D33 -0.04373 -0.18592 0.000001000.00000 80 D34 -0.04460 -0.18716 0.000001000.00000 81 D35 -0.14485 0.10455 0.000001000.00000 82 D36 -0.14572 0.10331 0.000001000.00000 83 D37 -0.05694 0.08635 0.000001000.00000 84 D38 -0.04369 -0.14171 0.000001000.00000 85 D39 -0.14447 0.04679 0.000001000.00000 86 D40 -0.05801 0.08092 0.000001000.00000 87 D41 -0.04476 -0.14713 0.000001000.00000 88 D42 -0.14554 0.04137 0.000001000.00000 RFO step: Lambda0=5.835372652D-05 Lambda=-5.48017352D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02084982 RMS(Int)= 0.00034536 Iteration 2 RMS(Cart)= 0.00035776 RMS(Int)= 0.00006848 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61447 0.00114 0.00000 0.00005 0.00005 2.61452 R2 4.03192 -0.00093 0.00000 0.00716 0.00719 4.03911 R3 2.02907 0.00013 0.00000 0.00096 0.00096 2.03004 R4 2.03040 -0.00003 0.00000 -0.00082 -0.00082 2.02958 R5 2.60049 0.00084 0.00000 0.01076 0.01077 2.61125 R6 2.04025 -0.00251 0.00000 -0.00297 -0.00297 2.03728 R7 4.05815 0.00419 0.00000 -0.02783 -0.02786 4.03028 R8 2.02844 0.00015 0.00000 0.00106 0.00106 2.02950 R9 2.02979 -0.00003 0.00000 0.00029 0.00029 2.03008 R10 2.60231 0.00062 0.00000 0.00998 0.00995 2.61226 R11 2.02940 0.00013 0.00000 0.00056 0.00056 2.02996 R12 2.02876 0.00002 0.00000 0.00087 0.00087 2.02964 R13 2.61671 0.00056 0.00000 -0.00372 -0.00371 2.61301 R14 2.04139 -0.00314 0.00000 -0.00315 -0.00315 2.03824 R15 2.02999 0.00013 0.00000 -0.00037 -0.00037 2.02962 R16 2.02940 -0.00001 0.00000 0.00052 0.00052 2.02992 A1 1.79146 0.00087 0.00000 0.01164 0.01149 1.80296 A2 2.08535 -0.00033 0.00000 -0.00027 -0.00037 2.08498 A3 2.07777 -0.00008 0.00000 0.00015 0.00019 2.07797 A4 1.74820 0.00081 0.00000 0.01183 0.01180 1.76000 A5 1.62038 -0.00096 0.00000 -0.02176 -0.02167 1.59871 A6 2.00382 0.00002 0.00000 -0.00138 -0.00132 2.00250 A7 2.11877 0.00142 0.00000 0.00368 0.00349 2.12226 A8 2.05120 -0.00122 0.00000 0.00034 0.00026 2.05146 A9 2.04943 -0.00030 0.00000 0.00437 0.00434 2.05377 A10 1.78492 0.00003 0.00000 0.01673 0.01660 1.80152 A11 2.09654 -0.00030 0.00000 -0.00175 -0.00203 2.09451 A12 2.07780 0.00008 0.00000 -0.00503 -0.00509 2.07271 A13 1.75191 0.00096 0.00000 0.01375 0.01379 1.76569 A14 1.59193 -0.00046 0.00000 -0.00437 -0.00433 1.58761 A15 2.00723 -0.00003 0.00000 -0.00622 -0.00628 2.00094 A16 1.79529 -0.00044 0.00000 0.00909 0.00895 1.80424 A17 1.58657 -0.00027 0.00000 0.00360 0.00361 1.59018 A18 1.75050 0.00116 0.00000 0.01186 0.01197 1.76247 A19 2.07206 0.00008 0.00000 0.00129 0.00121 2.07327 A20 2.10008 -0.00017 0.00000 -0.00710 -0.00722 2.09286 A21 2.00716 -0.00012 0.00000 -0.00599 -0.00609 2.00107 A22 2.10664 0.00209 0.00000 0.00652 0.00647 2.11310 A23 2.05734 -0.00087 0.00000 0.00100 0.00097 2.05831 A24 2.05383 -0.00119 0.00000 -0.00219 -0.00224 2.05159 A25 1.79655 0.00071 0.00000 0.00236 0.00227 1.79882 A26 1.62252 -0.00097 0.00000 -0.01074 -0.01071 1.61180 A27 1.74096 0.00099 0.00000 0.00624 0.00627 1.74723 A28 2.07346 -0.00032 0.00000 -0.00030 -0.00027 2.07319 A29 2.08897 -0.00005 0.00000 0.00096 0.00093 2.08990 A30 2.00430 -0.00004 0.00000 0.00014 0.00016 2.00446 D1 1.15965 -0.00128 0.00000 -0.03814 -0.03812 1.12153 D2 -1.59614 -0.00091 0.00000 -0.06335 -0.06330 -1.65944 D3 3.07162 0.00016 0.00000 -0.01581 -0.01583 3.05579 D4 0.31582 0.00053 0.00000 -0.04102 -0.04100 0.27482 D5 -0.59486 -0.00064 0.00000 -0.01934 -0.01932 -0.61418 D6 2.93253 -0.00028 0.00000 -0.04455 -0.04450 2.88803 D7 0.01419 -0.00037 0.00000 0.01406 0.01415 0.02834 D8 -2.08814 0.00011 0.00000 0.01709 0.01717 -2.07097 D9 2.17346 0.00021 0.00000 0.01839 0.01848 2.19194 D10 -2.14214 -0.00064 0.00000 0.00553 0.00549 -2.13665 D11 2.03872 -0.00016 0.00000 0.00856 0.00850 2.04722 D12 0.01714 -0.00005 0.00000 0.00986 0.00981 0.02695 D13 2.11941 -0.00056 0.00000 0.01012 0.01014 2.12955 D14 0.01708 -0.00008 0.00000 0.01316 0.01316 0.03024 D15 -2.00450 0.00002 0.00000 0.01445 0.01447 -1.99004 D16 -1.16598 0.00188 0.00000 0.02377 0.02385 -1.14213 D17 -3.08293 0.00080 0.00000 -0.00411 -0.00404 -3.08697 D18 0.55086 0.00138 0.00000 0.02701 0.02697 0.57783 D19 1.59019 0.00132 0.00000 0.04811 0.04820 1.63839 D20 -0.32676 0.00024 0.00000 0.02023 0.02031 -0.30645 D21 -2.97616 0.00082 0.00000 0.05135 0.05132 -2.92484 D22 0.00449 0.00013 0.00000 0.00973 0.00967 0.01415 D23 2.09492 0.00007 0.00000 0.01340 0.01331 2.10823 D24 -2.17022 0.00002 0.00000 0.00927 0.00917 -2.16105 D25 2.17202 0.00019 0.00000 0.01933 0.01943 2.19145 D26 -2.02074 0.00013 0.00000 0.02299 0.02308 -1.99766 D27 -0.00269 0.00007 0.00000 0.01887 0.01893 0.01624 D28 -2.09178 0.00017 0.00000 0.01357 0.01359 -2.07819 D29 -0.00134 0.00011 0.00000 0.01724 0.01723 0.01589 D30 2.01670 0.00005 0.00000 0.01311 0.01309 2.02979 D31 1.15489 -0.00158 0.00000 -0.01898 -0.01901 1.13588 D32 -1.59740 -0.00137 0.00000 -0.03362 -0.03364 -1.63104 D33 -0.55998 -0.00103 0.00000 -0.02897 -0.02895 -0.58892 D34 2.97092 -0.00082 0.00000 -0.04361 -0.04357 2.92734 D35 3.07895 -0.00052 0.00000 -0.00103 -0.00112 3.07783 D36 0.32666 -0.00031 0.00000 -0.01567 -0.01574 0.31092 D37 -1.16531 0.00116 0.00000 0.01074 0.01077 -1.15454 D38 0.59338 0.00033 0.00000 -0.00072 -0.00070 0.59268 D39 -3.07341 -0.00052 0.00000 0.00100 0.00104 -3.07237 D40 1.58774 0.00102 0.00000 0.02604 0.02603 1.61376 D41 -2.93675 0.00019 0.00000 0.01458 0.01455 -2.92220 D42 -0.32036 -0.00067 0.00000 0.01630 0.01630 -0.30407 Item Value Threshold Converged? Maximum Force 0.004191 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.088023 0.001800 NO RMS Displacement 0.020823 0.001200 NO Predicted change in Energy=-2.534855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597181 -1.565682 1.972362 2 6 0 1.394675 -0.902362 1.056825 3 6 0 0.983067 0.271148 0.454438 4 6 0 -0.686910 -0.343698 -0.721018 5 6 0 -0.784787 -1.696576 -0.454505 6 6 0 -1.098969 -2.153509 0.812176 7 1 0 0.915740 -2.515516 2.360106 8 1 0 2.172157 -1.468971 0.570269 9 1 0 -0.284044 -2.380452 -1.121531 10 1 0 -1.770090 -1.574826 1.419017 11 1 0 -1.106852 -3.209073 1.011176 12 1 0 -0.019656 -0.992246 2.638831 13 1 0 1.600635 0.738135 -0.289833 14 1 0 0.363878 0.948939 1.012352 15 1 0 -1.333013 0.335089 -0.195929 16 1 0 -0.384488 -0.010433 -1.696226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383546 0.000000 3 C 2.413907 1.381816 0.000000 4 C 3.224350 2.793891 2.132735 0.000000 5 C 2.795827 2.768564 2.797038 1.382348 0.000000 6 C 2.137404 2.800622 3.215869 2.407466 1.382743 7 H 1.074249 2.128424 3.376626 4.096170 3.388878 8 H 2.110869 1.078082 2.110774 3.332856 3.137751 9 H 3.318520 3.122191 3.334701 2.114493 1.078589 10 H 2.431099 3.255630 3.452232 2.696053 2.120314 11 H 2.555061 3.403034 4.097519 3.374496 2.130633 12 H 1.074010 2.123948 2.715362 3.486320 3.263469 13 H 3.381127 2.132401 1.073967 2.566934 3.412502 14 H 2.701734 2.119395 1.074274 2.404089 3.235715 15 H 3.469879 3.246685 2.406511 1.074207 2.120159 16 H 4.103780 3.397094 2.564147 1.074037 2.131944 6 7 8 9 10 6 C 0.000000 7 H 2.566358 0.000000 8 H 3.350728 2.424326 0.000000 9 H 2.110646 3.685040 3.118638 0.000000 10 H 1.074027 2.997370 4.033967 3.051516 0.000000 11 H 1.074187 2.528144 3.738216 2.431474 1.810244 12 H 2.418701 1.809144 3.051272 4.017130 2.211642 13 H 4.106567 4.251765 2.436746 3.737555 4.430772 14 H 3.435866 3.758117 3.051492 4.007257 3.329953 15 H 2.695213 4.440288 4.015957 3.054708 2.539067 16 H 3.375698 4.941646 3.714939 2.440769 3.751261 11 12 13 14 15 11 H 0.000000 12 H 2.957291 0.000000 13 H 4.960198 3.767842 0.000000 14 H 4.410455 2.561393 1.808229 0.000000 15 H 3.750911 3.394494 2.962694 2.171681 0.000000 16 H 4.252427 4.459796 2.545390 2.969317 1.808308 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 -1.074650 1.203325 0.171042 2 6 0 -1.385442 -0.011199 -0.414226 3 6 0 -1.058112 -1.210457 0.189143 4 6 0 1.074506 -1.200329 0.169262 5 6 0 1.383028 0.010098 -0.422825 6 6 0 1.062657 1.207010 0.190970 7 1 0 -1.273285 2.113664 -0.363596 8 1 0 -1.572581 -0.019535 -1.475908 9 1 0 1.545724 0.024114 -1.488981 10 1 0 1.096595 1.263824 1.262956 11 1 0 1.254337 2.134180 -0.316468 12 1 0 -1.114749 1.292426 1.240598 13 1 0 -1.266374 -2.137769 -0.310982 14 1 0 -1.065895 -1.268412 1.261824 15 1 0 1.105670 -1.275126 1.240409 16 1 0 1.278640 -2.118045 -0.350046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339201 3.7751328 2.3904196 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 228.9882274964 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000737 -0.001698 -0.003372 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=4724533. 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) = -231.602668834 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 0.000884524 0.000037065 -0.001920969 2 6 0.001079166 0.000612782 0.002170434 3 6 0.000082288 -0.000749514 0.000594901 4 6 0.000414051 -0.000989736 -0.001080305 5 6 -0.001675808 0.000240360 0.000674963 6 6 0.001791543 -0.001344205 -0.001598194 7 1 0.000254362 0.000522794 0.000454151 8 1 -0.001418038 0.000616717 0.000089411 9 1 -0.000913734 0.001547978 0.000807365 10 1 0.000224709 0.000119267 0.000398173 11 1 -0.000684245 0.000187093 -0.000314098 12 1 -0.000349490 0.000170579 -0.000270202 13 1 0.000191766 -0.000498323 0.000012375 14 1 0.000760223 0.000250544 0.000472037 15 1 -0.000591419 -0.000359992 -0.000457546 16 1 -0.000049896 -0.000363409 -0.000032494 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170434 RMS 0.000850326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001904994 RMS 0.000546490 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 32 34 35 36 37 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 0 0 0 0 Eigenvalues --- -0.04549 0.00430 0.01173 0.01807 0.01942 Eigenvalues --- 0.02298 0.04029 0.04509 0.05126 0.06015 Eigenvalues --- 0.06218 0.06237 0.06307 0.06389 0.07248 Eigenvalues --- 0.07792 0.08158 0.08265 0.08565 0.08935 Eigenvalues --- 0.09400 0.10295 0.15118 0.15436 0.16697 Eigenvalues --- 0.18780 0.19333 0.31958 0.35004 0.37168 Eigenvalues --- 0.37229 0.37229 0.37230 0.37232 0.37232 Eigenvalues --- 0.37257 0.37277 0.37303 0.37358 0.45339 Eigenvalues --- 0.51951 1.204981000.000001000.000001000.00000 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: R2 R7 D34 D33 D18 1 0.49500 -0.49303 -0.20065 -0.19129 0.17549 D6 D21 A26 D5 A5 1 0.17349 0.16319 -0.15845 0.15748 -0.15402 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03276 -0.12458 0.00089 -0.04549 2 R2 -0.59468 0.49500 0.00013 0.00430 3 R3 0.00001 0.00091 -0.00004 0.01173 4 R4 0.00001 -0.00345 0.00016 0.01807 5 R5 -0.03240 0.10088 0.00012 0.01942 6 R6 0.00001 -0.03546 0.00004 0.02298 7 R7 0.59183 -0.49303 0.00003 0.04029 8 R8 0.00001 0.00575 -0.00015 0.04509 9 R9 0.00001 0.00237 0.00004 0.05126 10 R10 -0.03099 0.09409 0.00006 0.06015 11 R11 0.00001 0.00302 -0.00009 0.06218 12 R12 0.00001 0.00493 -0.00007 0.06237 13 R13 0.03021 -0.12162 -0.00002 0.06307 14 R14 0.00001 -0.04658 0.00016 0.06389 15 R15 0.00001 -0.00213 0.00031 0.07248 16 R16 0.00001 0.00084 0.00032 0.07792 17 A1 0.12457 -0.08335 0.00013 0.08158 18 A2 -0.03306 0.03138 0.00002 0.08265 19 A3 0.01147 0.03615 -0.00026 0.08565 20 A4 0.01397 0.05579 -0.00006 0.08935 21 A5 -0.04878 -0.15402 0.00008 0.09400 22 A6 -0.02723 0.02358 -0.00002 0.10295 23 A7 -0.00133 0.03101 -0.00020 0.15118 24 A8 0.00598 -0.00776 0.00012 0.15436 25 A9 -0.00476 -0.02653 0.00009 0.16697 26 A10 -0.12388 0.09418 -0.00024 0.18780 27 A11 0.03439 -0.07155 0.00025 0.19333 28 A12 -0.01294 -0.04067 -0.00024 0.31958 29 A13 -0.01345 0.04340 0.00028 0.35004 30 A14 0.04778 0.13024 0.00027 0.37168 31 A15 0.02684 -0.02005 -0.00003 0.37229 32 A16 -0.10283 0.09105 0.00000 0.37229 33 A17 0.04442 0.13235 -0.00001 0.37230 34 A18 -0.02469 0.05073 0.00004 0.37232 35 A19 -0.01403 -0.05369 -0.00006 0.37232 36 A20 0.03349 -0.05673 -0.00024 0.37257 37 A21 0.02517 -0.02655 -0.00015 0.37277 38 A22 0.00103 0.04858 0.00003 0.37303 39 A23 -0.00514 -0.03807 0.00029 0.37358 40 A24 0.00398 -0.00670 -0.00024 0.45339 41 A25 0.10382 -0.07987 -0.00124 0.51951 42 A26 -0.04588 -0.15845 -0.00479 1.20498 43 A27 0.02548 0.06516 0.000001000.00000 44 A28 0.01402 0.03073 0.000001000.00000 45 A29 -0.03294 0.03894 0.000001000.00000 46 A30 -0.02571 0.01558 0.000001000.00000 47 D1 0.05923 -0.06422 0.000001000.00000 48 D2 0.06050 -0.04821 0.000001000.00000 49 D3 0.14758 -0.03821 0.000001000.00000 50 D4 0.14885 -0.02221 0.000001000.00000 51 D5 0.03846 0.15748 0.000001000.00000 52 D6 0.03973 0.17349 0.000001000.00000 53 D7 0.00506 -0.01910 0.000001000.00000 54 D8 -0.01513 0.00984 0.000001000.00000 55 D9 0.01784 0.01982 0.000001000.00000 56 D10 -0.01307 -0.04416 0.000001000.00000 57 D11 -0.03326 -0.01522 0.000001000.00000 58 D12 -0.00029 -0.00525 0.000001000.00000 59 D13 0.02415 -0.04043 0.000001000.00000 60 D14 0.00396 -0.01149 0.000001000.00000 61 D15 0.03692 -0.00152 0.000001000.00000 62 D16 0.06042 -0.02138 0.000001000.00000 63 D17 0.14904 -0.10848 0.000001000.00000 64 D18 0.03976 0.17549 0.000001000.00000 65 D19 0.06126 -0.03369 0.000001000.00000 66 D20 0.14988 -0.12078 0.000001000.00000 67 D21 0.04061 0.16319 0.000001000.00000 68 D22 0.00307 0.01003 0.000001000.00000 69 D23 -0.01524 0.00652 0.000001000.00000 70 D24 0.01771 0.01472 0.000001000.00000 71 D25 -0.01461 -0.01260 0.000001000.00000 72 D26 -0.03292 -0.01611 0.000001000.00000 73 D27 0.00003 -0.00792 0.000001000.00000 74 D28 0.02223 0.00119 0.000001000.00000 75 D29 0.00392 -0.00231 0.000001000.00000 76 D30 0.03687 0.00588 0.000001000.00000 77 D31 -0.05743 0.00226 0.000001000.00000 78 D32 -0.05784 -0.00710 0.000001000.00000 79 D33 -0.04459 -0.19129 0.000001000.00000 80 D34 -0.04500 -0.20065 0.000001000.00000 81 D35 -0.14523 0.10309 0.000001000.00000 82 D36 -0.14563 0.09373 0.000001000.00000 83 D37 -0.05498 0.09000 0.000001000.00000 84 D38 -0.04261 -0.13597 0.000001000.00000 85 D39 -0.14337 0.04693 0.000001000.00000 86 D40 -0.05646 0.09278 0.000001000.00000 87 D41 -0.04408 -0.13320 0.000001000.00000 88 D42 -0.14485 0.04970 0.000001000.00000 RFO step: Lambda0=1.756192453D-05 Lambda=-3.50561560D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00417537 RMS(Int)= 0.00001019 Iteration 2 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61452 -0.00172 0.00000 0.00043 0.00042 2.61495 R2 4.03911 0.00069 0.00000 -0.00815 -0.00815 4.03096 R3 2.03004 -0.00022 0.00000 -0.00053 -0.00053 2.02951 R4 2.02958 0.00012 0.00000 0.00049 0.00049 2.03007 R5 2.61125 -0.00114 0.00000 -0.00405 -0.00405 2.60720 R6 2.03728 -0.00139 0.00000 -0.00040 -0.00040 2.03687 R7 4.03028 0.00163 0.00000 0.01157 0.01157 4.04185 R8 2.02950 -0.00011 0.00000 -0.00042 -0.00042 2.02909 R9 2.03008 -0.00003 0.00000 -0.00017 -0.00017 2.02992 R10 2.61226 -0.00114 0.00000 -0.00327 -0.00327 2.60899 R11 2.02996 -0.00010 0.00000 -0.00035 -0.00035 2.02960 R12 2.02964 -0.00010 0.00000 -0.00032 -0.00032 2.02931 R13 2.61301 -0.00126 0.00000 0.00139 0.00140 2.61440 R14 2.03824 -0.00190 0.00000 -0.00040 -0.00040 2.03784 R15 2.02962 0.00015 0.00000 0.00060 0.00060 2.03021 R16 2.02992 -0.00024 0.00000 -0.00060 -0.00060 2.02932 A1 1.80296 0.00026 0.00000 0.00286 0.00285 1.80581 A2 2.08498 -0.00025 0.00000 -0.00201 -0.00202 2.08297 A3 2.07797 0.00009 0.00000 -0.00036 -0.00038 2.07759 A4 1.76000 0.00035 0.00000 0.00058 0.00059 1.76059 A5 1.59871 -0.00038 0.00000 0.00406 0.00406 1.60277 A6 2.00250 0.00004 0.00000 -0.00139 -0.00140 2.00110 A7 2.12226 0.00055 0.00000 -0.00206 -0.00207 2.12020 A8 2.05146 -0.00031 0.00000 0.00134 0.00135 2.05281 A9 2.05377 -0.00039 0.00000 0.00092 0.00093 2.05470 A10 1.80152 0.00016 0.00000 -0.00088 -0.00088 1.80063 A11 2.09451 -0.00037 0.00000 0.00063 0.00063 2.09513 A12 2.07271 -0.00007 0.00000 -0.00030 -0.00030 2.07242 A13 1.76569 0.00016 0.00000 -0.00372 -0.00372 1.76198 A14 1.58761 0.00033 0.00000 0.00096 0.00096 1.58857 A15 2.00094 0.00013 0.00000 0.00156 0.00156 2.00250 A16 1.80424 -0.00022 0.00000 -0.00136 -0.00137 1.80286 A17 1.59018 0.00018 0.00000 -0.00317 -0.00317 1.58702 A18 1.76247 0.00059 0.00000 0.00045 0.00045 1.76292 A19 2.07327 -0.00017 0.00000 0.00108 0.00108 2.07435 A20 2.09286 -0.00018 0.00000 -0.00067 -0.00066 2.09220 A21 2.00107 0.00008 0.00000 0.00170 0.00170 2.00277 A22 2.11310 0.00101 0.00000 0.00060 0.00061 2.11371 A23 2.05831 -0.00087 0.00000 -0.00169 -0.00169 2.05661 A24 2.05159 -0.00021 0.00000 0.00085 0.00085 2.05244 A25 1.79882 0.00011 0.00000 0.00183 0.00183 1.80065 A26 1.61180 -0.00057 0.00000 0.00396 0.00396 1.61576 A27 1.74723 0.00063 0.00000 -0.00011 -0.00010 1.74712 A28 2.07319 -0.00009 0.00000 -0.00076 -0.00076 2.07242 A29 2.08990 0.00004 0.00000 -0.00070 -0.00071 2.08919 A30 2.00446 -0.00006 0.00000 -0.00139 -0.00139 2.00307 D1 1.12153 -0.00038 0.00000 -0.00166 -0.00166 1.11988 D2 -1.65944 0.00019 0.00000 -0.00253 -0.00253 -1.66197 D3 3.05579 0.00012 0.00000 0.00010 0.00010 3.05589 D4 0.27482 0.00069 0.00000 -0.00077 -0.00077 0.27405 D5 -0.61418 -0.00012 0.00000 -0.00810 -0.00810 -0.62228 D6 2.88803 0.00045 0.00000 -0.00897 -0.00897 2.87906 D7 0.02834 -0.00037 0.00000 0.00415 0.00415 0.03249 D8 -2.07097 -0.00014 0.00000 0.00344 0.00344 -2.06753 D9 2.19194 -0.00003 0.00000 0.00401 0.00402 2.19596 D10 -2.13665 -0.00035 0.00000 0.00500 0.00501 -2.13164 D11 2.04722 -0.00011 0.00000 0.00430 0.00430 2.05152 D12 0.02695 -0.00001 0.00000 0.00487 0.00487 0.03182 D13 2.12955 -0.00034 0.00000 0.00544 0.00545 2.13500 D14 0.03024 -0.00011 0.00000 0.00474 0.00474 0.03498 D15 -1.99004 0.00000 0.00000 0.00531 0.00531 -1.98472 D16 -1.14213 0.00052 0.00000 -0.00237 -0.00236 -1.14449 D17 -3.08697 0.00038 0.00000 0.00261 0.00261 -3.08436 D18 0.57783 0.00099 0.00000 -0.00184 -0.00184 0.57599 D19 1.63839 -0.00003 0.00000 -0.00141 -0.00141 1.63698 D20 -0.30645 -0.00018 0.00000 0.00356 0.00357 -0.30289 D21 -2.92484 0.00043 0.00000 -0.00089 -0.00089 -2.92573 D22 0.01415 0.00016 0.00000 0.00764 0.00764 0.02180 D23 2.10823 0.00000 0.00000 0.00765 0.00765 2.11588 D24 -2.16105 0.00019 0.00000 0.00873 0.00873 -2.15232 D25 2.19145 -0.00012 0.00000 0.00641 0.00641 2.19786 D26 -1.99766 -0.00028 0.00000 0.00642 0.00642 -1.99124 D27 0.01624 -0.00008 0.00000 0.00750 0.00750 0.02375 D28 -2.07819 0.00011 0.00000 0.00782 0.00782 -2.07037 D29 0.01589 -0.00005 0.00000 0.00782 0.00782 0.02371 D30 2.02979 0.00014 0.00000 0.00890 0.00891 2.03870 D31 1.13588 -0.00075 0.00000 -0.00607 -0.00607 1.12981 D32 -1.63104 -0.00050 0.00000 -0.00554 -0.00554 -1.63658 D33 -0.58892 -0.00079 0.00000 -0.00185 -0.00185 -0.59077 D34 2.92734 -0.00054 0.00000 -0.00132 -0.00132 2.92603 D35 3.07783 -0.00026 0.00000 -0.00679 -0.00679 3.07104 D36 0.31092 -0.00001 0.00000 -0.00626 -0.00626 0.30466 D37 -1.15454 0.00068 0.00000 -0.00148 -0.00147 -1.15602 D38 0.59268 0.00004 0.00000 0.00407 0.00407 0.59675 D39 -3.07237 -0.00020 0.00000 -0.00229 -0.00229 -3.07466 D40 1.61376 0.00029 0.00000 -0.00254 -0.00253 1.61123 D41 -2.92220 -0.00035 0.00000 0.00301 0.00301 -2.91919 D42 -0.30407 -0.00058 0.00000 -0.00335 -0.00335 -0.30741 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.012437 0.001800 NO RMS Displacement 0.004175 0.001200 NO Predicted change in Energy=-8.777144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597022 -1.567042 1.969737 2 6 0 1.395646 -0.901392 1.056539 3 6 0 0.982892 0.271651 0.458960 4 6 0 -0.687710 -0.346263 -0.725092 5 6 0 -0.786403 -1.696553 -0.454758 6 6 0 -1.098482 -2.150468 0.814333 7 1 0 0.916907 -2.517422 2.354270 8 1 0 2.174416 -1.465324 0.569408 9 1 0 -0.286951 -2.381369 -1.121449 10 1 0 -1.770975 -1.570940 1.419405 11 1 0 -1.108843 -3.205467 1.014489 12 1 0 -0.014869 -0.994591 2.642002 13 1 0 1.598042 0.741146 -0.285418 14 1 0 0.361322 0.945598 1.018712 15 1 0 -1.332520 0.335387 -0.202510 16 1 0 -0.380970 -0.016987 -1.700120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383771 0.000000 3 C 2.410837 1.379673 0.000000 4 C 3.225360 2.796918 2.138857 0.000000 5 C 2.794426 2.770855 2.799841 1.380617 0.000000 6 C 2.133091 2.799916 3.213264 2.407015 1.383483 7 H 1.073971 2.127169 3.372756 4.095266 3.386109 8 H 2.111738 1.077868 2.109267 3.334636 3.141469 9 H 3.316620 3.124915 3.338968 2.111721 1.078379 10 H 2.431109 3.256908 3.449837 2.696695 2.120766 11 H 2.550864 3.403380 4.095646 3.373210 2.130605 12 H 1.074268 2.124130 2.713774 3.494334 3.267711 13 H 3.378683 2.130667 1.073747 2.569131 3.414180 14 H 2.696918 2.117221 1.074186 2.410442 3.235637 15 H 3.472899 3.249264 2.408887 1.074020 2.119116 16 H 4.102071 3.396720 2.570030 1.073867 2.129846 6 7 8 9 10 6 C 0.000000 7 H 2.562783 0.000000 8 H 3.352801 2.423628 0.000000 9 H 2.111670 3.680817 3.123534 0.000000 10 H 1.074342 2.999085 4.037296 3.052059 0.000000 11 H 1.073868 2.524298 3.742457 2.432463 1.809435 12 H 2.418810 1.808317 3.051262 4.020043 2.216039 13 H 4.103915 4.248548 2.435455 3.741957 4.427463 14 H 3.429056 3.752985 3.049873 4.008648 3.322681 15 H 2.695963 4.442473 4.017091 3.052610 2.541050 16 H 3.374765 4.937078 3.711931 2.435980 3.752108 11 12 13 14 15 11 H 0.000000 12 H 2.955258 0.000000 13 H 4.959106 3.766172 0.000000 14 H 4.403719 2.557523 1.808876 0.000000 15 H 3.750835 3.405333 2.959681 2.175510 0.000000 16 H 4.250330 4.465844 2.548065 2.978190 1.808991 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 -1.079013 1.197374 0.167948 2 6 0 -1.386277 -0.019534 -0.414759 3 6 0 -1.054562 -1.213216 0.192352 4 6 0 1.084065 -1.195122 0.166750 5 6 0 1.384326 0.017131 -0.421799 6 6 0 1.053882 1.211558 0.193160 7 1 0 -1.281314 2.104575 -0.370081 8 1 0 -1.574580 -0.032002 -1.475977 9 1 0 1.548265 0.032572 -1.487532 10 1 0 1.089125 1.267594 1.265461 11 1 0 1.242072 2.140159 -0.312288 12 1 0 -1.126616 1.290346 1.237126 13 1 0 -1.256694 -2.143395 -0.304480 14 1 0 -1.060358 -1.266164 1.265217 15 1 0 1.114964 -1.273170 1.237484 16 1 0 1.290610 -2.109660 -0.356844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5395737 3.7710923 2.3902517 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 229.0138345866 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000241 0.000111 -0.002559 Ang= 0.29 deg. Keep R1 ints in memory in canonical form, NReq=4724533. 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) = -231.602690811 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 -0.000805579 -0.001159138 -0.001446142 2 6 0.001370169 0.001098416 0.001281320 3 6 0.001344326 0.000037528 0.000965314 4 6 -0.000723811 -0.001284075 -0.001547317 5 6 -0.001104065 0.000671016 0.000020041 6 6 0.002471214 -0.001127490 -0.000027585 7 1 0.000319571 0.000301836 0.000691718 8 1 -0.001421559 0.000431250 -0.000002768 9 1 -0.000835440 0.001240091 0.000876330 10 1 0.000302168 0.000078819 0.000256819 11 1 -0.000763063 -0.000105000 -0.000332511 12 1 -0.000327115 0.000151729 -0.000431522 13 1 0.000204816 -0.000304444 -0.000079876 14 1 0.000376996 0.000244677 0.000142977 15 1 -0.000401061 -0.000135377 -0.000308994 16 1 -0.000007567 -0.000139839 -0.000057803 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471214 RMS 0.000827802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002181972 RMS 0.000488735 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 32 34 35 36 37 38 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 0 0 0 0 0 Eigenvalues --- -0.05999 0.00731 0.01181 0.01787 0.01915 Eigenvalues --- 0.02286 0.04039 0.04445 0.05130 0.06067 Eigenvalues --- 0.06224 0.06245 0.06313 0.06380 0.07425 Eigenvalues --- 0.07826 0.08167 0.08263 0.08531 0.08927 Eigenvalues --- 0.09467 0.10325 0.15120 0.15448 0.16741 Eigenvalues --- 0.18763 0.19334 0.32005 0.35026 0.37174 Eigenvalues --- 0.37228 0.37229 0.37230 0.37232 0.37233 Eigenvalues --- 0.37263 0.37278 0.37304 0.37364 0.45330 Eigenvalues --- 0.52142 1.177801000.000001000.000001000.00000 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: R2 R7 D6 D5 D18 1 0.52532 -0.49354 0.18682 0.16696 0.15646 D34 D33 A26 D21 D41 1 -0.14907 -0.14771 -0.14576 0.14127 -0.13949 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03282 -0.13473 -0.00083 -0.05999 2 R2 -0.59350 0.52532 0.00035 0.00731 3 R3 0.00000 -0.00229 -0.00002 0.01181 4 R4 0.00000 -0.00299 0.00023 0.01787 5 R5 -0.03221 0.10719 0.00002 0.01915 6 R6 0.00000 -0.02604 0.00002 0.02286 7 R7 0.59294 -0.49354 0.00004 0.04039 8 R8 0.00000 0.00430 -0.00010 0.04445 9 R9 0.00000 0.00156 0.00002 0.05130 10 R10 -0.03106 0.10433 -0.00013 0.06067 11 R11 0.00000 0.00270 0.00001 0.06224 12 R12 0.00000 0.00438 0.00002 0.06245 13 R13 0.03025 -0.12191 0.00002 0.06313 14 R14 0.00000 -0.03559 0.00003 0.06380 15 R15 0.00000 -0.00183 -0.00015 0.07425 16 R16 0.00000 -0.00122 -0.00002 0.07826 17 A1 0.12427 -0.09085 0.00001 0.08167 18 A2 -0.03312 0.03318 0.00000 0.08263 19 A3 0.01073 0.03803 0.00009 0.08531 20 A4 0.01397 0.03799 -0.00003 0.08927 21 A5 -0.04834 -0.13876 -0.00019 0.09467 22 A6 -0.02725 0.02706 -0.00017 0.10325 23 A7 -0.00177 0.02185 0.00000 0.15120 24 A8 0.00619 -0.00140 0.00004 0.15448 25 A9 -0.00447 -0.02510 -0.00027 0.16741 26 A10 -0.12432 0.09251 -0.00016 0.18763 27 A11 0.03411 -0.06526 0.00006 0.19334 28 A12 -0.01313 -0.03844 0.00037 0.32005 29 A13 -0.01335 0.03947 -0.00012 0.35026 30 A14 0.04811 0.11626 -0.00006 0.37174 31 A15 0.02694 -0.01823 -0.00002 0.37228 32 A16 -0.10322 0.08916 -0.00001 0.37229 33 A17 0.04481 0.12902 -0.00004 0.37230 34 A18 -0.02471 0.02885 0.00001 0.37232 35 A19 -0.01433 -0.05543 -0.00003 0.37233 36 A20 0.03337 -0.04260 0.00007 0.37263 37 A21 0.02517 -0.02477 0.00002 0.37278 38 A22 0.00130 0.02231 -0.00007 0.37304 39 A23 -0.00526 -0.02678 -0.00005 0.37364 40 A24 0.00390 0.00471 -0.00060 0.45330 41 A25 0.10354 -0.08573 0.00055 0.52142 42 A26 -0.04562 -0.14576 -0.00437 1.17780 43 A27 0.02557 0.04404 0.000001000.00000 44 A28 0.01372 0.03537 0.000001000.00000 45 A29 -0.03320 0.03965 0.000001000.00000 46 A30 -0.02572 0.01905 0.000001000.00000 47 D1 0.06024 -0.04063 0.000001000.00000 48 D2 0.06123 -0.02077 0.000001000.00000 49 D3 0.14813 -0.04088 0.000001000.00000 50 D4 0.14912 -0.02102 0.000001000.00000 51 D5 0.03911 0.16696 0.000001000.00000 52 D6 0.04010 0.18682 0.000001000.00000 53 D7 0.00533 -0.03459 0.000001000.00000 54 D8 -0.01500 -0.01198 0.000001000.00000 55 D9 0.01790 -0.00550 0.000001000.00000 56 D10 -0.01291 -0.05129 0.000001000.00000 57 D11 -0.03324 -0.02868 0.000001000.00000 58 D12 -0.00034 -0.02219 0.000001000.00000 59 D13 0.02431 -0.05222 0.000001000.00000 60 D14 0.00398 -0.02961 0.000001000.00000 61 D15 0.03688 -0.02313 0.000001000.00000 62 D16 0.05973 -0.02353 0.000001000.00000 63 D17 0.14856 -0.10759 0.000001000.00000 64 D18 0.03918 0.15646 0.000001000.00000 65 D19 0.06085 -0.03872 0.000001000.00000 66 D20 0.14968 -0.12278 0.000001000.00000 67 D21 0.04029 0.14127 0.000001000.00000 68 D22 0.00277 -0.02483 0.000001000.00000 69 D23 -0.01548 -0.03220 0.000001000.00000 70 D24 0.01758 -0.02560 0.000001000.00000 71 D25 -0.01464 -0.04342 0.000001000.00000 72 D26 -0.03289 -0.05079 0.000001000.00000 73 D27 0.00017 -0.04419 0.000001000.00000 74 D28 0.02219 -0.03179 0.000001000.00000 75 D29 0.00394 -0.03915 0.000001000.00000 76 D30 0.03700 -0.03255 0.000001000.00000 77 D31 -0.05670 0.04035 0.000001000.00000 78 D32 -0.05730 0.03899 0.000001000.00000 79 D33 -0.04405 -0.14771 0.000001000.00000 80 D34 -0.04465 -0.14907 0.000001000.00000 81 D35 -0.14471 0.11918 0.000001000.00000 82 D36 -0.14531 0.11782 0.000001000.00000 83 D37 -0.05564 0.07861 0.000001000.00000 84 D38 -0.04307 -0.13432 0.000001000.00000 85 D39 -0.14378 0.06531 0.000001000.00000 86 D40 -0.05694 0.07345 0.000001000.00000 87 D41 -0.04437 -0.13949 0.000001000.00000 88 D42 -0.14508 0.06015 0.000001000.00000 RFO step: Lambda0=1.145761318D-05 Lambda=-3.96930122D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00605369 RMS(Int)= 0.00002320 Iteration 2 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000702 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61495 -0.00006 0.00000 -0.00111 -0.00110 2.61384 R2 4.03096 -0.00051 0.00000 0.00304 0.00305 4.03401 R3 2.02951 0.00008 0.00000 0.00039 0.00039 2.02990 R4 2.03007 0.00000 0.00000 -0.00016 -0.00016 2.02991 R5 2.60720 -0.00052 0.00000 0.00106 0.00106 2.60827 R6 2.03687 -0.00125 0.00000 -0.00159 -0.00159 2.03528 R7 4.04185 0.00218 0.00000 -0.00963 -0.00963 4.03222 R8 2.02909 0.00004 0.00000 0.00026 0.00026 2.02935 R9 2.02992 0.00001 0.00000 0.00023 0.00023 2.03015 R10 2.60899 -0.00075 0.00000 0.00061 0.00061 2.60960 R11 2.02960 0.00000 0.00000 0.00011 0.00011 2.02971 R12 2.02931 0.00001 0.00000 0.00020 0.00020 2.02951 R13 2.61440 -0.00031 0.00000 -0.00262 -0.00262 2.61178 R14 2.03784 -0.00172 0.00000 -0.00185 -0.00185 2.03599 R15 2.03021 0.00000 0.00000 -0.00007 -0.00007 2.03014 R16 2.02932 0.00005 0.00000 0.00023 0.00023 2.02955 A1 1.80581 0.00020 0.00000 -0.00030 -0.00030 1.80550 A2 2.08297 -0.00015 0.00000 0.00087 0.00087 2.08383 A3 2.07759 0.00001 0.00000 0.00025 0.00025 2.07783 A4 1.76059 0.00038 0.00000 0.00341 0.00341 1.76400 A5 1.60277 -0.00036 0.00000 -0.00586 -0.00586 1.59691 A6 2.00110 0.00002 0.00000 0.00016 0.00017 2.00126 A7 2.12020 0.00095 0.00000 0.00134 0.00133 2.12153 A8 2.05281 -0.00059 0.00000 -0.00085 -0.00085 2.05195 A9 2.05470 -0.00049 0.00000 -0.00105 -0.00105 2.05365 A10 1.80063 -0.00022 0.00000 0.00118 0.00116 1.80179 A11 2.09513 -0.00021 0.00000 -0.00135 -0.00135 2.09378 A12 2.07242 0.00007 0.00000 -0.00129 -0.00130 2.07112 A13 1.76198 0.00037 0.00000 -0.00012 -0.00011 1.76187 A14 1.58857 0.00009 0.00000 0.00631 0.00632 1.59488 A15 2.00250 0.00004 0.00000 -0.00091 -0.00092 2.00158 A16 1.80286 -0.00032 0.00000 0.00238 0.00236 1.80522 A17 1.58702 0.00005 0.00000 0.00283 0.00283 1.58985 A18 1.76292 0.00054 0.00000 0.00464 0.00466 1.76759 A19 2.07435 -0.00002 0.00000 0.00041 0.00040 2.07475 A20 2.09220 -0.00010 0.00000 -0.00395 -0.00396 2.08823 A21 2.00277 0.00000 0.00000 -0.00126 -0.00128 2.00149 A22 2.11371 0.00131 0.00000 0.00434 0.00432 2.11803 A23 2.05661 -0.00074 0.00000 -0.00207 -0.00206 2.05455 A24 2.05244 -0.00059 0.00000 -0.00133 -0.00133 2.05111 A25 1.80065 0.00024 0.00000 -0.00063 -0.00065 1.80000 A26 1.61576 -0.00055 0.00000 -0.00552 -0.00552 1.61024 A27 1.74712 0.00061 0.00000 0.00451 0.00452 1.75164 A28 2.07242 -0.00012 0.00000 -0.00062 -0.00063 2.07179 A29 2.08919 -0.00002 0.00000 0.00140 0.00140 2.09059 A30 2.00307 -0.00003 0.00000 -0.00010 -0.00009 2.00297 D1 1.11988 -0.00031 0.00000 -0.00558 -0.00559 1.11429 D2 -1.66197 0.00020 0.00000 -0.00357 -0.00357 -1.66554 D3 3.05589 0.00022 0.00000 -0.00115 -0.00115 3.05474 D4 0.27405 0.00073 0.00000 0.00087 0.00087 0.27491 D5 -0.62228 0.00000 0.00000 0.00151 0.00150 -0.62078 D6 2.87906 0.00051 0.00000 0.00352 0.00352 2.88258 D7 0.03249 -0.00030 0.00000 0.00581 0.00581 0.03830 D8 -2.06753 -0.00005 0.00000 0.00822 0.00821 -2.05932 D9 2.19596 0.00002 0.00000 0.00892 0.00892 2.20488 D10 -2.13164 -0.00037 0.00000 0.00354 0.00354 -2.12810 D11 2.05152 -0.00012 0.00000 0.00595 0.00594 2.05747 D12 0.03182 -0.00005 0.00000 0.00665 0.00665 0.03847 D13 2.13500 -0.00036 0.00000 0.00428 0.00428 2.13928 D14 0.03498 -0.00011 0.00000 0.00669 0.00669 0.04167 D15 -1.98472 -0.00004 0.00000 0.00739 0.00740 -1.97733 D16 -1.14449 0.00065 0.00000 -0.00314 -0.00313 -1.14762 D17 -3.08436 0.00045 0.00000 -0.00318 -0.00318 -3.08753 D18 0.57599 0.00065 0.00000 0.00462 0.00462 0.58060 D19 1.63698 0.00012 0.00000 -0.00512 -0.00511 1.63187 D20 -0.30289 -0.00008 0.00000 -0.00516 -0.00516 -0.30804 D21 -2.92573 0.00012 0.00000 0.00264 0.00264 -2.92309 D22 0.02180 0.00007 0.00000 0.01020 0.01021 0.03200 D23 2.11588 0.00001 0.00000 0.01180 0.01180 2.12768 D24 -2.15232 0.00008 0.00000 0.01165 0.01166 -2.14066 D25 2.19786 -0.00010 0.00000 0.00913 0.00913 2.20700 D26 -1.99124 -0.00016 0.00000 0.01073 0.01073 -1.98051 D27 0.02375 -0.00009 0.00000 0.01058 0.01058 0.03433 D28 -2.07037 0.00000 0.00000 0.00959 0.00959 -2.06078 D29 0.02371 -0.00006 0.00000 0.01119 0.01119 0.03490 D30 2.03870 0.00001 0.00000 0.01104 0.01104 2.04974 D31 1.12981 -0.00069 0.00000 -0.00814 -0.00815 1.12166 D32 -1.63658 -0.00049 0.00000 -0.01061 -0.01061 -1.64718 D33 -0.59077 -0.00056 0.00000 -0.01304 -0.01304 -0.60381 D34 2.92603 -0.00036 0.00000 -0.01551 -0.01550 2.91052 D35 3.07104 -0.00030 0.00000 -0.00255 -0.00256 3.06848 D36 0.30466 -0.00010 0.00000 -0.00501 -0.00502 0.29964 D37 -1.15602 0.00054 0.00000 0.00172 0.00172 -1.15430 D38 0.59675 -0.00002 0.00000 -0.00544 -0.00544 0.59131 D39 -3.07466 -0.00037 0.00000 -0.00408 -0.00407 -3.07873 D40 1.61123 0.00030 0.00000 0.00402 0.00402 1.61525 D41 -2.91919 -0.00026 0.00000 -0.00314 -0.00314 -2.92233 D42 -0.30741 -0.00061 0.00000 -0.00177 -0.00177 -0.30918 Item Value Threshold Converged? Maximum Force 0.002182 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.022442 0.001800 NO RMS Displacement 0.006052 0.001200 NO Predicted change in Energy=-1.420182D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600751 -1.570304 1.969311 2 6 0 1.395266 -0.899629 1.057090 3 6 0 0.978064 0.273133 0.460748 4 6 0 -0.682713 -0.346664 -0.726941 5 6 0 -0.787696 -1.695940 -0.452306 6 6 0 -1.099232 -2.149673 0.815470 7 1 0 0.924088 -2.520623 2.351678 8 1 0 2.174172 -1.459876 0.567795 9 1 0 -0.294486 -2.383024 -1.119724 10 1 0 -1.764463 -1.565170 1.423706 11 1 0 -1.117546 -3.204828 1.014889 12 1 0 -0.014354 -1.002182 2.642178 13 1 0 1.593887 0.746334 -0.280920 14 1 0 0.357608 0.945357 1.024029 15 1 0 -1.331429 0.338969 -0.214386 16 1 0 -0.373391 -0.025914 -1.704108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383187 0.000000 3 C 2.411719 1.380236 0.000000 4 C 3.227127 2.794017 2.133760 0.000000 5 C 2.794243 2.770867 2.798003 1.380939 0.000000 6 C 2.134704 2.800627 3.211070 2.409017 1.382094 7 H 1.074177 2.127343 3.373959 4.097048 3.387127 8 H 2.109999 1.077025 2.108424 3.328269 3.141495 9 H 3.317242 3.129575 3.342521 2.109920 1.077398 10 H 2.427334 3.249806 3.439200 2.698189 2.119103 11 H 2.556391 3.410271 4.098154 3.375227 2.130306 12 H 1.074182 2.123688 2.714767 3.496766 3.264228 13 H 3.378856 2.130473 1.073885 2.564466 3.415554 14 H 2.698375 2.117026 1.074308 2.411945 3.235387 15 H 3.485281 3.253559 2.407052 1.074075 2.119695 16 H 4.102206 3.393484 2.569525 1.073971 2.127825 6 7 8 9 10 6 C 0.000000 7 H 2.567365 0.000000 8 H 3.354451 2.422836 0.000000 9 H 2.108802 3.681642 3.129568 0.000000 10 H 1.074303 3.000388 4.031937 3.049386 0.000000 11 H 1.073991 2.534445 3.752354 2.430917 1.809451 12 H 2.414655 1.808515 3.049950 4.017101 2.205563 13 H 4.103878 4.248789 2.434011 3.749990 4.418972 14 H 3.427111 3.754540 3.048475 4.012359 3.311445 15 H 2.703305 4.455257 4.017075 3.050268 2.548845 16 H 3.374236 4.935222 3.702414 2.429753 3.753346 11 12 13 14 15 11 H 0.000000 12 H 2.952415 0.000000 13 H 4.964139 3.766729 0.000000 14 H 4.404566 2.559233 1.808560 0.000000 15 H 3.757042 3.419552 2.954293 2.180418 0.000000 16 H 4.248788 4.469027 2.547943 2.986713 1.808382 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 -1.085358 1.194338 0.163434 2 6 0 -1.386051 -0.025949 -0.414223 3 6 0 -1.047007 -1.216861 0.195554 4 6 0 1.086358 -1.192710 0.162315 5 6 0 1.384361 0.024107 -0.418668 6 6 0 1.048992 1.215784 0.195839 7 1 0 -1.292516 2.099017 -0.377397 8 1 0 -1.573577 -0.042744 -1.474664 9 1 0 1.554801 0.043198 -1.482329 10 1 0 1.074548 1.268249 1.268555 11 1 0 1.240443 2.146491 -0.304747 12 1 0 -1.130603 1.290742 1.232324 13 1 0 -1.248136 -2.148810 -0.298660 14 1 0 -1.055596 -1.267133 1.268650 15 1 0 1.124480 -1.279848 1.232171 16 1 0 1.298384 -2.101410 -0.369403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5383761 3.7748142 2.3899125 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 229.0451093740 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= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000149 0.000237 -0.002033 Ang= -0.24 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=4724533. 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) = -231.602709883 A.U. after 10 cycles NFock= 10 Conv=0.91D-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 0.000194108 -0.000377855 -0.001053835 2 6 0.001057401 0.000236312 0.001995469 3 6 0.000593553 0.000367818 0.000310882 4 6 -0.000362076 -0.000100125 -0.001012435 5 6 -0.001297612 -0.000495295 0.000037624 6 6 0.001124987 -0.000831202 -0.000497185 7 1 0.000174671 0.000360389 0.000459167 8 1 -0.000898605 0.000112057 -0.000254463 9 1 -0.000302619 0.000721542 0.000476943 10 1 0.000200078 -0.000007227 0.000292511 11 1 -0.000395578 0.000030358 -0.000282575 12 1 -0.000236600 0.000158166 -0.000342912 13 1 0.000159002 -0.000314300 -0.000035763 14 1 0.000276823 0.000222753 0.000049474 15 1 -0.000283063 -0.000101882 -0.000139060 16 1 -0.000004470 0.000018490 -0.000003843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995469 RMS 0.000565555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001490437 RMS 0.000311410 Search for a saddle point. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 32 34 35 36 37 38 39 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 0 0 0 0 0 0 Eigenvalues --- -0.06022 0.00667 0.01163 0.01807 0.01837 Eigenvalues --- 0.02307 0.04024 0.04366 0.05140 0.06073 Eigenvalues --- 0.06228 0.06237 0.06320 0.06394 0.07336 Eigenvalues --- 0.07826 0.08180 0.08267 0.08517 0.08923 Eigenvalues --- 0.09484 0.10324 0.15132 0.15485 0.16735 Eigenvalues --- 0.18776 0.19382 0.31979 0.35032 0.37180 Eigenvalues --- 0.37228 0.37229 0.37231 0.37232 0.37233 Eigenvalues --- 0.37265 0.37280 0.37304 0.37367 0.45351 Eigenvalues --- 0.52115 1.150841000.000001000.000001000.00000 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: R2 R7 D6 D5 D18 1 0.53726 -0.48265 0.17299 0.16600 0.15427 D34 D21 A26 A5 D33 1 -0.15411 0.15171 -0.14969 -0.14814 -0.14583 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03281 -0.13693 0.00009 -0.06022 2 R2 -0.59395 0.53726 0.00023 0.00667 3 R3 0.00000 -0.00256 -0.00006 0.01163 4 R4 0.00000 -0.00308 0.00004 0.01807 5 R5 -0.03203 0.10720 0.00005 0.01837 6 R6 0.00000 -0.02789 0.00008 0.02307 7 R7 0.59273 -0.48265 0.00001 0.04024 8 R8 0.00000 0.00414 0.00017 0.04366 9 R9 0.00000 0.00151 -0.00001 0.05140 10 R10 -0.03124 0.10479 0.00013 0.06073 11 R11 0.00000 0.00259 -0.00004 0.06228 12 R12 0.00000 0.00431 0.00000 0.06237 13 R13 0.03020 -0.12409 0.00002 0.06320 14 R14 0.00000 -0.03820 -0.00009 0.06394 15 R15 0.00000 -0.00176 0.00001 0.07336 16 R16 0.00000 -0.00159 0.00012 0.07826 17 A1 0.12431 -0.08839 -0.00008 0.08180 18 A2 -0.03316 0.03109 -0.00006 0.08267 19 A3 0.01100 0.04043 0.00001 0.08517 20 A4 0.01388 0.04297 0.00002 0.08923 21 A5 -0.04841 -0.14814 0.00021 0.09484 22 A6 -0.02718 0.02706 0.00019 0.10324 23 A7 -0.00212 0.02610 0.00004 0.15132 24 A8 0.00642 -0.00218 -0.00019 0.15485 25 A9 -0.00435 -0.02447 0.00003 0.16735 26 A10 -0.12434 0.09508 -0.00048 0.18776 27 A11 0.03431 -0.06622 0.00036 0.19382 28 A12 -0.01261 -0.03950 0.00060 0.31979 29 A13 -0.01355 0.04434 0.00029 0.35032 30 A14 0.04814 0.10943 0.00006 0.37180 31 A15 0.02701 -0.01856 0.00000 0.37228 32 A16 -0.10317 0.08768 0.00001 0.37229 33 A17 0.04491 0.12634 -0.00005 0.37231 34 A18 -0.02504 0.03245 -0.00001 0.37232 35 A19 -0.01384 -0.05614 0.00004 0.37233 36 A20 0.03376 -0.04374 -0.00014 0.37265 37 A21 0.02522 -0.02513 0.00006 0.37280 38 A22 0.00185 0.02581 0.00007 0.37304 39 A23 -0.00563 -0.02751 0.00011 0.37367 40 A24 0.00370 0.00429 0.00048 0.45351 41 A25 0.10376 -0.08719 0.00032 0.52115 42 A26 -0.04594 -0.14969 -0.00266 1.15084 43 A27 0.02565 0.04526 0.000001000.00000 44 A28 0.01430 0.03532 0.000001000.00000 45 A29 -0.03376 0.04082 0.000001000.00000 46 A30 -0.02561 0.01958 0.000001000.00000 47 D1 0.05992 -0.05030 0.000001000.00000 48 D2 0.06092 -0.04331 0.000001000.00000 49 D3 0.14804 -0.04375 0.000001000.00000 50 D4 0.14904 -0.03676 0.000001000.00000 51 D5 0.03902 0.16600 0.000001000.00000 52 D6 0.04002 0.17299 0.000001000.00000 53 D7 0.00575 -0.02787 0.000001000.00000 54 D8 -0.01453 -0.00505 0.000001000.00000 55 D9 0.01854 0.00213 0.000001000.00000 56 D10 -0.01305 -0.04505 0.000001000.00000 57 D11 -0.03333 -0.02224 0.000001000.00000 58 D12 -0.00026 -0.01506 0.000001000.00000 59 D13 0.02424 -0.04412 0.000001000.00000 60 D14 0.00396 -0.02131 0.000001000.00000 61 D15 0.03703 -0.01413 0.000001000.00000 62 D16 0.05975 -0.01876 0.000001000.00000 63 D17 0.14853 -0.11007 0.000001000.00000 64 D18 0.03924 0.15427 0.000001000.00000 65 D19 0.06089 -0.02133 0.000001000.00000 66 D20 0.14967 -0.11264 0.000001000.00000 67 D21 0.04037 0.15171 0.000001000.00000 68 D22 0.00239 -0.02112 0.000001000.00000 69 D23 -0.01566 -0.02922 0.000001000.00000 70 D24 0.01764 -0.02221 0.000001000.00000 71 D25 -0.01490 -0.03769 0.000001000.00000 72 D26 -0.03296 -0.04579 0.000001000.00000 73 D27 0.00034 -0.03877 0.000001000.00000 74 D28 0.02206 -0.02675 0.000001000.00000 75 D29 0.00400 -0.03485 0.000001000.00000 76 D30 0.03730 -0.02783 0.000001000.00000 77 D31 -0.05676 0.03807 0.000001000.00000 78 D32 -0.05726 0.02980 0.000001000.00000 79 D33 -0.04417 -0.14583 0.000001000.00000 80 D34 -0.04467 -0.15411 0.000001000.00000 81 D35 -0.14460 0.11941 0.000001000.00000 82 D36 -0.14509 0.11113 0.000001000.00000 83 D37 -0.05494 0.07509 0.000001000.00000 84 D38 -0.04277 -0.14302 0.000001000.00000 85 D39 -0.14347 0.06086 0.000001000.00000 86 D40 -0.05635 0.07683 0.000001000.00000 87 D41 -0.04418 -0.14128 0.000001000.00000 88 D42 -0.14488 0.06261 0.000001000.00000 RFO step: Lambda0=1.493802327D-07 Lambda=-2.18790334D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00427901 RMS(Int)= 0.00000947 Iteration 2 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61384 -0.00062 0.00000 -0.00042 -0.00042 2.61342 R2 4.03401 0.00038 0.00000 0.00125 0.00125 4.03526 R3 2.02990 -0.00010 0.00000 -0.00024 -0.00024 2.02966 R4 2.02991 0.00000 0.00000 0.00008 0.00008 2.02999 R5 2.60827 0.00016 0.00000 0.00141 0.00141 2.60968 R6 2.03528 -0.00059 0.00000 -0.00001 -0.00001 2.03527 R7 4.03222 0.00149 0.00000 0.00248 0.00248 4.03470 R8 2.02935 -0.00002 0.00000 -0.00003 -0.00003 2.02932 R9 2.03015 0.00001 0.00000 0.00006 0.00006 2.03021 R10 2.60960 0.00031 0.00000 0.00250 0.00250 2.61209 R11 2.02971 0.00004 0.00000 0.00015 0.00015 2.02986 R12 2.02951 0.00001 0.00000 0.00010 0.00010 2.02962 R13 2.61178 -0.00035 0.00000 0.00013 0.00013 2.61191 R14 2.03599 -0.00089 0.00000 -0.00001 -0.00001 2.03597 R15 2.03014 0.00004 0.00000 0.00026 0.00026 2.03040 R16 2.02955 -0.00008 0.00000 -0.00017 -0.00017 2.02938 A1 1.80550 0.00025 0.00000 0.00173 0.00173 1.80723 A2 2.08383 -0.00014 0.00000 -0.00024 -0.00025 2.08359 A3 2.07783 0.00001 0.00000 -0.00029 -0.00029 2.07755 A4 1.76400 0.00022 0.00000 0.00151 0.00151 1.76551 A5 1.59691 -0.00028 0.00000 -0.00153 -0.00152 1.59538 A6 2.00126 0.00004 0.00000 -0.00043 -0.00043 2.00084 A7 2.12153 0.00043 0.00000 -0.00105 -0.00106 2.12047 A8 2.05195 -0.00028 0.00000 -0.00046 -0.00047 2.05149 A9 2.05365 -0.00027 0.00000 -0.00032 -0.00032 2.05332 A10 1.80179 0.00004 0.00000 0.00104 0.00103 1.80283 A11 2.09378 -0.00017 0.00000 0.00023 0.00023 2.09401 A12 2.07112 0.00002 0.00000 -0.00064 -0.00064 2.07047 A13 1.76187 0.00018 0.00000 -0.00294 -0.00294 1.75893 A14 1.59488 0.00000 0.00000 0.00245 0.00245 1.59733 A15 2.00158 0.00005 0.00000 0.00016 0.00016 2.00175 A16 1.80522 -0.00017 0.00000 0.00167 0.00165 1.80688 A17 1.58985 0.00001 0.00000 -0.00108 -0.00108 1.58877 A18 1.76759 0.00030 0.00000 0.00038 0.00038 1.76797 A19 2.07475 0.00002 0.00000 0.00195 0.00195 2.07670 A20 2.08823 -0.00007 0.00000 -0.00213 -0.00213 2.08610 A21 2.00149 -0.00001 0.00000 -0.00026 -0.00026 2.00123 A22 2.11803 0.00057 0.00000 0.00110 0.00110 2.11913 A23 2.05455 -0.00041 0.00000 -0.00128 -0.00127 2.05327 A24 2.05111 -0.00023 0.00000 -0.00056 -0.00056 2.05055 A25 1.80000 0.00019 0.00000 0.00189 0.00188 1.80188 A26 1.61024 -0.00044 0.00000 -0.00331 -0.00331 1.60693 A27 1.75164 0.00038 0.00000 0.00210 0.00211 1.75375 A28 2.07179 -0.00003 0.00000 0.00000 0.00000 2.07179 A29 2.09059 -0.00004 0.00000 0.00012 0.00012 2.09071 A30 2.00297 -0.00002 0.00000 -0.00060 -0.00060 2.00237 D1 1.11429 -0.00024 0.00000 -0.00382 -0.00382 1.11047 D2 -1.66554 0.00021 0.00000 0.00193 0.00193 -1.66361 D3 3.05474 0.00014 0.00000 -0.00085 -0.00085 3.05388 D4 0.27491 0.00059 0.00000 0.00490 0.00489 0.27981 D5 -0.62078 -0.00005 0.00000 -0.00295 -0.00295 -0.62372 D6 2.88258 0.00040 0.00000 0.00280 0.00280 2.88539 D7 0.03830 -0.00023 0.00000 0.00357 0.00357 0.04187 D8 -2.05932 -0.00011 0.00000 0.00420 0.00420 -2.05511 D9 2.20488 -0.00004 0.00000 0.00528 0.00528 2.21016 D10 -2.12810 -0.00026 0.00000 0.00252 0.00251 -2.12559 D11 2.05747 -0.00014 0.00000 0.00314 0.00314 2.06061 D12 0.03847 -0.00007 0.00000 0.00422 0.00422 0.04269 D13 2.13928 -0.00026 0.00000 0.00312 0.00312 2.14240 D14 0.04167 -0.00014 0.00000 0.00375 0.00375 0.04541 D15 -1.97733 -0.00007 0.00000 0.00482 0.00483 -1.97250 D16 -1.14762 0.00049 0.00000 -0.00128 -0.00127 -1.14890 D17 -3.08753 0.00032 0.00000 0.00155 0.00155 -3.08598 D18 0.58060 0.00052 0.00000 0.00203 0.00203 0.58264 D19 1.63187 0.00003 0.00000 -0.00706 -0.00706 1.62481 D20 -0.30804 -0.00013 0.00000 -0.00423 -0.00423 -0.31227 D21 -2.92309 0.00006 0.00000 -0.00375 -0.00375 -2.92684 D22 0.03200 -0.00005 0.00000 0.00747 0.00747 0.03948 D23 2.12768 -0.00006 0.00000 0.00946 0.00946 2.13714 D24 -2.14066 -0.00003 0.00000 0.00899 0.00899 -2.13167 D25 2.20700 -0.00015 0.00000 0.00690 0.00690 2.21390 D26 -1.98051 -0.00015 0.00000 0.00889 0.00889 -1.97162 D27 0.03433 -0.00013 0.00000 0.00842 0.00842 0.04275 D28 -2.06078 -0.00008 0.00000 0.00727 0.00727 -2.05351 D29 0.03490 -0.00008 0.00000 0.00926 0.00926 0.04416 D30 2.04974 -0.00006 0.00000 0.00879 0.00879 2.05853 D31 1.12166 -0.00050 0.00000 -0.00842 -0.00842 1.11325 D32 -1.64718 -0.00025 0.00000 -0.00607 -0.00607 -1.65326 D33 -0.60381 -0.00043 0.00000 -0.00877 -0.00876 -0.61258 D34 2.91052 -0.00017 0.00000 -0.00642 -0.00642 2.90411 D35 3.06848 -0.00028 0.00000 -0.00780 -0.00780 3.06068 D36 0.29964 -0.00003 0.00000 -0.00545 -0.00545 0.29418 D37 -1.15430 0.00047 0.00000 0.00290 0.00290 -1.15140 D38 0.59131 0.00005 0.00000 0.00010 0.00010 0.59141 D39 -3.07873 -0.00012 0.00000 -0.00108 -0.00108 -3.07981 D40 1.61525 0.00017 0.00000 0.00041 0.00041 1.61566 D41 -2.92233 -0.00025 0.00000 -0.00239 -0.00239 -2.92472 D42 -0.30918 -0.00042 0.00000 -0.00357 -0.00357 -0.31275 Item Value Threshold Converged? Maximum Force 0.001490 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.016146 0.001800 NO RMS Displacement 0.004277 0.001200 NO Predicted change in Energy=-1.090052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602939 -1.571976 1.968901 2 6 0 1.396906 -0.898218 1.058817 3 6 0 0.976078 0.274803 0.463802 4 6 0 -0.681270 -0.347248 -0.729841 5 6 0 -0.790777 -1.697000 -0.452677 6 6 0 -1.099529 -2.149174 0.816411 7 1 0 0.927960 -2.522200 2.349719 8 1 0 2.174305 -1.457588 0.566143 9 1 0 -0.300423 -2.385819 -1.120399 10 1 0 -1.760548 -1.561950 1.426853 11 1 0 -1.122109 -3.204103 1.016102 12 1 0 -0.012421 -1.005944 2.643362 13 1 0 1.590124 0.750737 -0.277571 14 1 0 0.354459 0.944469 1.028911 15 1 0 -1.330132 0.342559 -0.222930 16 1 0 -0.367038 -0.031385 -1.707093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382963 0.000000 3 C 2.411462 1.380984 0.000000 4 C 3.229916 2.796727 2.135072 0.000000 5 C 2.796804 2.776441 2.801735 1.382260 0.000000 6 C 2.135366 2.802827 3.210630 2.410969 1.382162 7 H 1.074052 2.126889 3.373756 4.099235 3.389460 8 H 2.109503 1.077019 2.108886 3.326671 3.144364 9 H 3.319966 3.137334 3.349336 2.110296 1.077391 10 H 2.424869 3.247385 3.433693 2.700310 2.119275 11 H 2.558800 3.415314 4.100026 3.377022 2.130365 12 H 1.074224 2.123344 2.714392 3.501391 3.266321 13 H 3.378781 2.131271 1.073871 2.563075 3.419177 14 H 2.697743 2.117330 1.074342 2.415466 3.237905 15 H 3.493756 3.258702 2.407237 1.074157 2.122142 16 H 4.102098 3.393104 2.571088 1.074027 2.127766 6 7 8 9 10 6 C 0.000000 7 H 2.569221 0.000000 8 H 3.355431 2.422378 0.000000 9 H 2.108507 3.683645 3.135333 0.000000 10 H 1.074439 3.000307 4.029241 3.049462 0.000000 11 H 1.073901 2.538958 3.757542 2.430925 1.809141 12 H 2.413821 1.808197 3.049687 4.019066 2.201133 13 H 4.103720 4.248910 2.435122 3.757993 4.413682 14 H 3.424890 3.753829 3.048913 4.017365 3.303597 15 H 2.709639 4.463670 4.017990 3.051196 2.556208 16 H 3.374855 4.933448 3.695955 2.427346 3.755812 11 12 13 14 15 11 H 0.000000 12 H 2.951489 0.000000 13 H 4.966947 3.766421 0.000000 14 H 4.403530 2.558352 1.808672 0.000000 15 H 3.762618 3.430809 2.949150 2.183403 0.000000 16 H 4.248773 4.472357 2.546711 2.993087 1.808348 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 -1.091116 1.190472 0.160441 2 6 0 -1.388091 -0.031628 -0.414767 3 6 0 -1.042836 -1.220218 0.197746 4 6 0 1.091686 -1.190228 0.159720 5 6 0 1.387648 0.030793 -0.416610 6 6 0 1.043713 1.219957 0.198183 7 1 0 -1.301863 2.093259 -0.381915 8 1 0 -1.571808 -0.051133 -1.475822 9 1 0 1.561802 0.052733 -1.479606 10 1 0 1.062871 1.270528 1.271260 11 1 0 1.235050 2.152426 -0.298962 12 1 0 -1.137783 1.288794 1.229138 13 1 0 -1.239371 -2.154287 -0.294278 14 1 0 -1.051564 -1.267762 1.271000 15 1 0 1.131371 -1.284413 1.229004 16 1 0 1.305270 -2.095029 -0.378100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366996 3.7682498 2.3863865 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 228.9432929485 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000151 0.000347 -0.001982 Ang= -0.23 deg. Keep R1 ints in memory in canonical form, NReq=4724519. 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) = -231.602720731 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 0.000262139 -0.000270114 -0.000623066 2 6 0.000266236 0.000319044 0.000995204 3 6 0.000629511 -0.000076632 0.000239258 4 6 -0.000176139 -0.000778051 -0.000562059 5 6 -0.000567938 0.000386483 0.000291007 6 6 0.000678885 -0.000465702 -0.000616927 7 1 0.000117811 0.000198285 0.000431301 8 1 -0.000719340 0.000236231 -0.000133541 9 1 -0.000296890 0.000689000 0.000467884 10 1 0.000172365 -0.000073411 0.000149538 11 1 -0.000239354 -0.000041239 -0.000238222 12 1 -0.000203048 0.000139032 -0.000355641 13 1 0.000229544 -0.000281053 0.000032363 14 1 0.000218235 0.000205552 -0.000016538 15 1 -0.000221464 -0.000262628 -0.000042037 16 1 -0.000150552 0.000075205 -0.000018524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995204 RMS 0.000383605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920490 RMS 0.000256482 Search for a saddle point. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 32 34 35 36 37 38 39 40 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 0 0 0 0 0 0 0 Eigenvalues --- -0.06009 0.00779 0.01123 0.01760 0.01830 Eigenvalues --- 0.02320 0.04017 0.04211 0.05140 0.06095 Eigenvalues --- 0.06227 0.06244 0.06331 0.06420 0.07314 Eigenvalues --- 0.07821 0.08181 0.08270 0.08518 0.08942 Eigenvalues --- 0.09495 0.10357 0.15116 0.15512 0.16699 Eigenvalues --- 0.18721 0.19390 0.31842 0.35053 0.37187 Eigenvalues --- 0.37228 0.37229 0.37231 0.37232 0.37233 Eigenvalues --- 0.37265 0.37280 0.37304 0.37371 0.45371 Eigenvalues --- 0.52086 1.125631000.000001000.000001000.00000 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: R2 R7 D6 D5 D34 1 0.54750 -0.47019 0.17462 0.16765 -0.15862 A26 A5 D38 D41 D18 1 -0.15483 -0.15381 -0.15359 -0.15088 0.15057 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03279 -0.13854 0.00011 -0.06009 2 R2 -0.59367 0.54750 0.00000 0.00779 3 R3 0.00000 -0.00281 -0.00010 0.01123 4 R4 0.00000 -0.00315 0.00011 0.01760 5 R5 -0.03184 0.10702 0.00002 0.01830 6 R6 0.00000 -0.02929 -0.00001 0.02320 7 R7 0.59313 -0.47019 0.00005 0.04017 8 R8 0.00000 0.00396 0.00009 0.04211 9 R9 0.00000 0.00154 0.00002 0.05140 10 R10 -0.03134 0.10516 -0.00010 0.06095 11 R11 0.00000 0.00251 0.00003 0.06227 12 R12 0.00000 0.00426 -0.00001 0.06244 13 R13 0.03022 -0.12596 -0.00004 0.06331 14 R14 0.00000 -0.04013 0.00007 0.06420 15 R15 0.00000 -0.00165 0.00006 0.07314 16 R16 0.00000 -0.00194 0.00001 0.07821 17 A1 0.12414 -0.08803 0.00004 0.08181 18 A2 -0.03320 0.03053 0.00002 0.08270 19 A3 0.01082 0.04241 0.00003 0.08518 20 A4 0.01381 0.04508 -0.00004 0.08942 21 A5 -0.04819 -0.15381 -0.00002 0.09495 22 A6 -0.02717 0.02759 -0.00008 0.10357 23 A7 -0.00245 0.02857 -0.00001 0.15116 24 A8 0.00667 -0.00331 0.00005 0.15512 25 A9 -0.00425 -0.02569 0.00004 0.16699 26 A10 -0.12447 0.09399 0.00001 0.18721 27 A11 0.03418 -0.06608 -0.00003 0.19390 28 A12 -0.01248 -0.03960 0.00021 0.31842 29 A13 -0.01354 0.04229 -0.00015 0.35053 30 A14 0.04826 0.11020 -0.00002 0.37187 31 A15 0.02710 -0.01746 0.00000 0.37228 32 A16 -0.10326 0.08662 -0.00001 0.37229 33 A17 0.04522 0.12442 -0.00003 0.37231 34 A18 -0.02524 0.03378 0.00002 0.37232 35 A19 -0.01383 -0.05460 -0.00001 0.37233 36 A20 0.03379 -0.04532 0.00004 0.37265 37 A21 0.02523 -0.02441 -0.00004 0.37280 38 A22 0.00219 0.02897 0.00003 0.37304 39 A23 -0.00588 -0.02954 -0.00007 0.37371 40 A24 0.00364 0.00367 -0.00028 0.45371 41 A25 0.10368 -0.08820 -0.00026 0.52086 42 A26 -0.04599 -0.15483 -0.00234 1.12563 43 A27 0.02575 0.04667 0.000001000.00000 44 A28 0.01457 0.03506 0.000001000.00000 45 A29 -0.03417 0.04308 0.000001000.00000 46 A30 -0.02555 0.01997 0.000001000.00000 47 D1 0.06022 -0.05448 0.000001000.00000 48 D2 0.06113 -0.04750 0.000001000.00000 49 D3 0.14823 -0.04531 0.000001000.00000 50 D4 0.14915 -0.03833 0.000001000.00000 51 D5 0.03926 0.16765 0.000001000.00000 52 D6 0.04017 0.17462 0.000001000.00000 53 D7 0.00602 -0.01998 0.000001000.00000 54 D8 -0.01420 0.00458 0.000001000.00000 55 D9 0.01891 0.01256 0.000001000.00000 56 D10 -0.01311 -0.03748 0.000001000.00000 57 D11 -0.03332 -0.01291 0.000001000.00000 58 D12 -0.00021 -0.00493 0.000001000.00000 59 D13 0.02420 -0.03586 0.000001000.00000 60 D14 0.00399 -0.01129 0.000001000.00000 61 D15 0.03710 -0.00331 0.000001000.00000 62 D16 0.05948 -0.02267 0.000001000.00000 63 D17 0.14835 -0.11070 0.000001000.00000 64 D18 0.03900 0.15057 0.000001000.00000 65 D19 0.06076 -0.02513 0.000001000.00000 66 D20 0.14964 -0.11316 0.000001000.00000 67 D21 0.04028 0.14811 0.000001000.00000 68 D22 0.00214 -0.01143 0.000001000.00000 69 D23 -0.01579 -0.01842 0.000001000.00000 70 D24 0.01759 -0.01101 0.000001000.00000 71 D25 -0.01497 -0.02941 0.000001000.00000 72 D26 -0.03290 -0.03640 0.000001000.00000 73 D27 0.00048 -0.02899 0.000001000.00000 74 D28 0.02198 -0.01759 0.000001000.00000 75 D29 0.00404 -0.02458 0.000001000.00000 76 D30 0.03743 -0.01717 0.000001000.00000 77 D31 -0.05645 0.03279 0.000001000.00000 78 D32 -0.05701 0.02323 0.000001000.00000 79 D33 -0.04391 -0.14907 0.000001000.00000 80 D34 -0.04447 -0.15862 0.000001000.00000 81 D35 -0.14431 0.11401 0.000001000.00000 82 D36 -0.14488 0.10446 0.000001000.00000 83 D37 -0.05489 0.07127 0.000001000.00000 84 D38 -0.04281 -0.15359 0.000001000.00000 85 D39 -0.14347 0.05490 0.000001000.00000 86 D40 -0.05629 0.07398 0.000001000.00000 87 D41 -0.04420 -0.15088 0.000001000.00000 88 D42 -0.14487 0.05760 0.000001000.00000 RFO step: Lambda0=2.092391741D-07 Lambda=-7.81399284D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122222 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61342 -0.00043 0.00000 0.00016 0.00016 2.61358 R2 4.03526 0.00015 0.00000 -0.00227 -0.00227 4.03299 R3 2.02966 0.00001 0.00000 0.00006 0.00006 2.02972 R4 2.02999 -0.00003 0.00000 -0.00004 -0.00004 2.02995 R5 2.60968 -0.00038 0.00000 -0.00070 -0.00070 2.60898 R6 2.03527 -0.00058 0.00000 -0.00003 -0.00003 2.03524 R7 4.03470 0.00092 0.00000 0.00031 0.00031 4.03501 R8 2.02932 -0.00002 0.00000 -0.00005 -0.00005 2.02927 R9 2.03021 -0.00001 0.00000 0.00000 0.00000 2.03021 R10 2.61209 -0.00062 0.00000 -0.00118 -0.00118 2.61091 R11 2.02986 -0.00005 0.00000 -0.00013 -0.00013 2.02974 R12 2.02962 -0.00001 0.00000 -0.00002 -0.00002 2.02960 R13 2.61191 -0.00058 0.00000 -0.00019 -0.00019 2.61171 R14 2.03597 -0.00087 0.00000 -0.00013 -0.00013 2.03585 R15 2.03040 -0.00006 0.00000 -0.00012 -0.00012 2.03028 R16 2.02938 0.00000 0.00000 0.00004 0.00004 2.02942 A1 1.80723 0.00001 0.00000 -0.00037 -0.00037 1.80686 A2 2.08359 -0.00006 0.00000 0.00040 0.00040 2.08399 A3 2.07755 0.00001 0.00000 -0.00082 -0.00082 2.07672 A4 1.76551 0.00022 0.00000 0.00026 0.00026 1.76577 A5 1.59538 -0.00018 0.00000 0.00138 0.00138 1.59676 A6 2.00084 0.00002 0.00000 -0.00024 -0.00024 2.00060 A7 2.12047 0.00052 0.00000 -0.00017 -0.00017 2.12030 A8 2.05149 -0.00022 0.00000 0.00004 0.00004 2.05153 A9 2.05332 -0.00035 0.00000 -0.00065 -0.00065 2.05267 A10 1.80283 -0.00011 0.00000 -0.00079 -0.00079 1.80203 A11 2.09401 -0.00013 0.00000 0.00006 0.00006 2.09407 A12 2.07047 0.00002 0.00000 -0.00012 -0.00012 2.07036 A13 1.75893 0.00025 0.00000 -0.00029 -0.00029 1.75864 A14 1.59733 0.00004 0.00000 0.00100 0.00100 1.59834 A15 2.00175 0.00003 0.00000 0.00014 0.00014 2.00188 A16 1.80688 -0.00013 0.00000 -0.00012 -0.00012 1.80675 A17 1.58877 0.00011 0.00000 0.00054 0.00054 1.58931 A18 1.76797 0.00022 0.00000 0.00007 0.00007 1.76804 A19 2.07670 -0.00006 0.00000 0.00015 0.00015 2.07685 A20 2.08610 -0.00004 0.00000 -0.00041 -0.00041 2.08570 A21 2.00123 0.00001 0.00000 0.00005 0.00005 2.00128 A22 2.11913 0.00066 0.00000 0.00082 0.00082 2.11995 A23 2.05327 -0.00045 0.00000 -0.00081 -0.00081 2.05246 A24 2.05055 -0.00022 0.00000 -0.00015 -0.00015 2.05040 A25 1.80188 0.00005 0.00000 0.00033 0.00033 1.80222 A26 1.60693 -0.00024 0.00000 0.00065 0.00065 1.60759 A27 1.75375 0.00027 0.00000 0.00081 0.00081 1.75456 A28 2.07179 -0.00004 0.00000 -0.00011 -0.00011 2.07168 A29 2.09071 0.00000 0.00000 -0.00047 -0.00047 2.09024 A30 2.00237 -0.00001 0.00000 -0.00032 -0.00032 2.00205 D1 1.11047 -0.00013 0.00000 0.00183 0.00183 1.11229 D2 -1.66361 0.00014 0.00000 0.00434 0.00434 -1.65927 D3 3.05388 0.00013 0.00000 0.00209 0.00209 3.05597 D4 0.27981 0.00039 0.00000 0.00460 0.00460 0.28441 D5 -0.62372 0.00008 0.00000 0.00068 0.00068 -0.62304 D6 2.88539 0.00034 0.00000 0.00319 0.00319 2.88858 D7 0.04187 -0.00020 0.00000 -0.00148 -0.00148 0.04039 D8 -2.05511 -0.00009 0.00000 -0.00162 -0.00162 -2.05673 D9 2.21016 -0.00007 0.00000 -0.00153 -0.00153 2.20862 D10 -2.12559 -0.00023 0.00000 -0.00189 -0.00189 -2.12748 D11 2.06061 -0.00012 0.00000 -0.00203 -0.00203 2.05858 D12 0.04269 -0.00010 0.00000 -0.00194 -0.00194 0.04075 D13 2.14240 -0.00023 0.00000 -0.00200 -0.00200 2.14041 D14 0.04541 -0.00013 0.00000 -0.00213 -0.00213 0.04328 D15 -1.97250 -0.00010 0.00000 -0.00205 -0.00205 -1.97455 D16 -1.14890 0.00032 0.00000 -0.00112 -0.00111 -1.15001 D17 -3.08598 0.00015 0.00000 -0.00022 -0.00022 -3.08620 D18 0.58264 0.00031 0.00000 -0.00043 -0.00043 0.58221 D19 1.62481 0.00009 0.00000 -0.00349 -0.00348 1.62133 D20 -0.31227 -0.00009 0.00000 -0.00259 -0.00259 -0.31487 D21 -2.92684 0.00007 0.00000 -0.00280 -0.00280 -2.92964 D22 0.03948 -0.00007 0.00000 0.00043 0.00043 0.03991 D23 2.13714 -0.00013 0.00000 0.00072 0.00072 2.13786 D24 -2.13167 -0.00007 0.00000 0.00090 0.00090 -2.13077 D25 2.21390 -0.00015 0.00000 0.00007 0.00007 2.21396 D26 -1.97162 -0.00021 0.00000 0.00035 0.00035 -1.97127 D27 0.04275 -0.00015 0.00000 0.00054 0.00054 0.04328 D28 -2.05351 -0.00008 0.00000 0.00040 0.00040 -2.05311 D29 0.04416 -0.00014 0.00000 0.00068 0.00068 0.04484 D30 2.05853 -0.00008 0.00000 0.00087 0.00087 2.05939 D31 1.11325 -0.00021 0.00000 -0.00066 -0.00066 1.11258 D32 -1.65326 -0.00013 0.00000 -0.00019 -0.00019 -1.65344 D33 -0.61258 -0.00024 0.00000 -0.00128 -0.00128 -0.61386 D34 2.90411 -0.00015 0.00000 -0.00081 -0.00081 2.90330 D35 3.06068 -0.00005 0.00000 -0.00086 -0.00086 3.05982 D36 0.29418 0.00004 0.00000 -0.00039 -0.00039 0.29380 D37 -1.15140 0.00025 0.00000 0.00094 0.00094 -1.15046 D38 0.59141 -0.00002 0.00000 0.00188 0.00188 0.59328 D39 -3.07981 -0.00012 0.00000 -0.00009 -0.00009 -3.07990 D40 1.61566 0.00012 0.00000 0.00033 0.00033 1.61599 D41 -2.92472 -0.00015 0.00000 0.00127 0.00127 -2.92345 D42 -0.31275 -0.00025 0.00000 -0.00070 -0.00070 -0.31345 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.005588 0.001800 NO RMS Displacement 0.001222 0.001200 NO Predicted change in Energy=-3.803137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602324 -1.571601 1.968982 2 6 0 1.396392 -0.898395 1.058452 3 6 0 0.976257 0.274870 0.464290 4 6 0 -0.681061 -0.347365 -0.729589 5 6 0 -0.790488 -1.696443 -0.452227 6 6 0 -1.098546 -2.149377 0.816646 7 1 0 0.927211 -2.521397 2.351070 8 1 0 2.171348 -1.458962 0.563334 9 1 0 -0.299907 -2.384699 -1.120254 10 1 0 -1.760683 -1.563424 1.426992 11 1 0 -1.120877 -3.204546 1.015218 12 1 0 -0.012156 -1.004375 2.643209 13 1 0 1.590178 0.750630 -0.277257 14 1 0 0.355351 0.944647 1.030052 15 1 0 -1.330306 0.342558 -0.223467 16 1 0 -0.366513 -0.032153 -1.706940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383045 0.000000 3 C 2.411095 1.380613 0.000000 4 C 3.229260 2.795807 2.135234 0.000000 5 C 2.796026 2.775153 2.801333 1.381636 0.000000 6 C 2.134166 2.801454 3.210286 2.410889 1.382059 7 H 1.074084 2.127235 3.373641 4.099197 3.389618 8 H 2.109590 1.077003 2.108133 3.323182 3.140101 9 H 3.319417 3.135808 3.348534 2.109178 1.077324 10 H 2.424381 3.247338 3.434670 2.700967 2.119064 11 H 2.558436 3.414212 4.099735 3.376578 2.130006 12 H 1.074203 2.122897 2.713138 3.500694 3.265958 13 H 3.378491 2.130952 1.073843 2.562952 3.418531 14 H 2.697052 2.116926 1.074343 2.416564 3.238125 15 H 3.493694 3.258552 2.407867 1.074091 2.121617 16 H 4.101335 3.391991 2.571290 1.074017 2.126952 6 7 8 9 10 6 C 0.000000 7 H 2.568375 0.000000 8 H 3.351574 2.423354 0.000000 9 H 2.108266 3.684372 3.130265 0.000000 10 H 1.074377 2.999401 4.027119 3.049069 0.000000 11 H 1.073923 2.538869 3.753666 2.430305 1.808919 12 H 2.414043 1.808069 3.049626 4.018924 2.202059 13 H 4.103158 4.248975 2.434471 3.756774 4.414474 14 H 3.425251 3.753076 3.048444 4.017179 3.305387 15 H 2.710219 4.463952 4.015733 3.050226 2.557735 16 H 3.374463 4.933306 3.691973 2.425513 3.756332 11 12 13 14 15 11 H 0.000000 12 H 2.953027 0.000000 13 H 4.966259 3.765188 0.000000 14 H 4.404006 2.556565 1.808728 0.000000 15 H 3.762997 3.430682 2.949346 2.185237 0.000000 16 H 4.247739 4.471530 2.546641 2.994386 1.808313 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 -1.090438 1.190581 0.160532 2 6 0 -1.387165 -0.031366 -0.415327 3 6 0 -1.043486 -1.219772 0.197591 4 6 0 1.091215 -1.190282 0.160072 5 6 0 1.387305 0.030228 -0.415778 6 6 0 1.043201 1.219833 0.197834 7 1 0 -1.301506 2.093865 -0.380932 8 1 0 -1.566903 -0.051071 -1.477043 9 1 0 1.561684 0.051396 -1.478685 10 1 0 1.063261 1.271583 1.270777 11 1 0 1.235422 2.151666 -0.300212 12 1 0 -1.138348 1.287773 1.229257 13 1 0 -1.239813 -2.153785 -0.294563 14 1 0 -1.053562 -1.267047 1.270846 15 1 0 1.131206 -1.284912 1.229239 16 1 0 1.304769 -2.094790 -0.378234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5375201 3.7705576 2.3874714 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 228.9830671066 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 0.000156 0.000117 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724519. 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) = -231.602727035 A.U. after 10 cycles NFock= 10 Conv=0.29D-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 0.000096313 -0.000366057 -0.000610015 2 6 0.000357755 0.000234125 0.000859887 3 6 0.000761950 0.000091630 0.000347747 4 6 -0.000431473 -0.000506597 -0.000769178 5 6 -0.000453990 0.000105280 -0.000024939 6 6 0.000652195 -0.000552804 -0.000273268 7 1 0.000106154 0.000194001 0.000354768 8 1 -0.000594979 0.000239176 0.000001964 9 1 -0.000269891 0.000587563 0.000459011 10 1 0.000147743 -0.000022179 0.000206702 11 1 -0.000226642 -0.000034934 -0.000218696 12 1 -0.000214512 0.000139742 -0.000291159 13 1 0.000202790 -0.000283207 -0.000015526 14 1 0.000170820 0.000218224 -0.000060599 15 1 -0.000168940 -0.000167999 0.000046413 16 1 -0.000135294 0.000124037 -0.000013113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859887 RMS 0.000354457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001085475 RMS 0.000229453 Search for a saddle point. Step number 41 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 32 34 35 36 37 38 39 40 41 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 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06404 0.00573 0.01319 0.01726 0.01872 Eigenvalues --- 0.02442 0.03947 0.04117 0.05145 0.06108 Eigenvalues --- 0.06226 0.06250 0.06333 0.06434 0.07367 Eigenvalues --- 0.07828 0.08212 0.08280 0.08525 0.08930 Eigenvalues --- 0.09494 0.10350 0.15117 0.15535 0.16704 Eigenvalues --- 0.18809 0.19419 0.31710 0.35115 0.37189 Eigenvalues --- 0.37228 0.37229 0.37232 0.37233 0.37234 Eigenvalues --- 0.37268 0.37286 0.37305 0.37388 0.45360 Eigenvalues --- 0.52276 1.079431000.000001000.000001000.00000 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: R2 R7 D38 D21 D41 1 0.55919 -0.47051 -0.16769 0.16334 -0.16016 D5 A5 A26 D18 D6 1 0.15879 -0.15283 -0.14650 0.14226 0.14168 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03275 -0.13860 -0.00018 -0.06404 2 R2 -0.59348 0.55919 -0.00027 0.00573 3 R3 0.00000 -0.00266 0.00018 0.01319 4 R4 0.00000 -0.00417 0.00016 0.01726 5 R5 -0.03179 0.10817 -0.00012 0.01872 6 R6 0.00000 -0.02732 -0.00013 0.02442 7 R7 0.59330 -0.47051 0.00008 0.03947 8 R8 0.00000 0.00381 0.00006 0.04117 9 R9 0.00000 0.00092 0.00000 0.05145 10 R10 -0.03137 0.10332 -0.00003 0.06108 11 R11 0.00000 0.00149 0.00001 0.06226 12 R12 0.00000 0.00364 0.00000 0.06250 13 R13 0.03028 -0.12907 -0.00001 0.06333 14 R14 0.00000 -0.03793 0.00003 0.06434 15 R15 0.00000 -0.00262 -0.00002 0.07367 16 R16 0.00000 -0.00248 -0.00001 0.07828 17 A1 0.12408 -0.09047 -0.00001 0.08212 18 A2 -0.03320 0.02749 -0.00001 0.08280 19 A3 0.01069 0.04908 0.00000 0.08525 20 A4 0.01375 0.03874 -0.00002 0.08930 21 A5 -0.04805 -0.15283 -0.00001 0.09494 22 A6 -0.02717 0.02856 -0.00002 0.10350 23 A7 -0.00242 0.03092 0.00002 0.15117 24 A8 0.00667 -0.00210 -0.00002 0.15535 25 A9 -0.00426 -0.02158 -0.00003 0.16704 26 A10 -0.12450 0.09356 0.00016 0.18809 27 A11 0.03407 -0.06382 0.00010 0.19419 28 A12 -0.01241 -0.03701 0.00030 0.31710 29 A13 -0.01351 0.04119 0.00007 0.35115 30 A14 0.04826 0.10056 0.00002 0.37189 31 A15 0.02712 -0.01684 0.00001 0.37228 32 A16 -0.10337 0.08454 0.00000 0.37229 33 A17 0.04535 0.11903 0.00000 0.37232 34 A18 -0.02529 0.02853 0.00000 0.37233 35 A19 -0.01385 -0.05882 0.00001 0.37234 36 A20 0.03384 -0.03786 -0.00001 0.37268 37 A21 0.02525 -0.02163 0.00003 0.37286 38 A22 0.00215 0.01841 0.00000 0.37305 39 A23 -0.00588 -0.02193 0.00004 0.37388 40 A24 0.00369 0.00764 -0.00011 0.45360 41 A25 0.10366 -0.09332 0.00019 0.52276 42 A26 -0.04598 -0.14650 -0.00206 1.07943 43 A27 0.02579 0.03337 0.000001000.00000 44 A28 0.01450 0.03369 0.000001000.00000 45 A29 -0.03429 0.04700 0.000001000.00000 46 A30 -0.02555 0.02318 0.000001000.00000 47 D1 0.06037 -0.06125 0.000001000.00000 48 D2 0.06126 -0.07836 0.000001000.00000 49 D3 0.14835 -0.06317 0.000001000.00000 50 D4 0.14923 -0.08028 0.000001000.00000 51 D5 0.03940 0.15879 0.000001000.00000 52 D6 0.04028 0.14168 0.000001000.00000 53 D7 0.00601 -0.00554 0.000001000.00000 54 D8 -0.01421 0.01913 0.000001000.00000 55 D9 0.01893 0.02382 0.000001000.00000 56 D10 -0.01310 -0.01597 0.000001000.00000 57 D11 -0.03331 0.00871 0.000001000.00000 58 D12 -0.00018 0.01339 0.000001000.00000 59 D13 0.02422 -0.01473 0.000001000.00000 60 D14 0.00400 0.00994 0.000001000.00000 61 D15 0.03714 0.01463 0.000001000.00000 62 D16 0.05942 -0.02013 0.000001000.00000 63 D17 0.14829 -0.10755 0.000001000.00000 64 D18 0.03895 0.14226 0.000001000.00000 65 D19 0.06075 0.00094 0.000001000.00000 66 D20 0.14962 -0.08648 0.000001000.00000 67 D21 0.04027 0.16334 0.000001000.00000 68 D22 0.00219 -0.01952 0.000001000.00000 69 D23 -0.01581 -0.03272 0.000001000.00000 70 D24 0.01761 -0.02423 0.000001000.00000 71 D25 -0.01491 -0.03579 0.000001000.00000 72 D26 -0.03291 -0.04898 0.000001000.00000 73 D27 0.00052 -0.04050 0.000001000.00000 74 D28 0.02205 -0.02556 0.000001000.00000 75 D29 0.00406 -0.03875 0.000001000.00000 76 D30 0.03748 -0.03027 0.000001000.00000 77 D31 -0.05627 0.05121 0.000001000.00000 78 D32 -0.05688 0.03758 0.000001000.00000 79 D33 -0.04377 -0.12163 0.000001000.00000 80 D34 -0.04438 -0.13526 0.000001000.00000 81 D35 -0.14418 0.12798 0.000001000.00000 82 D36 -0.14479 0.11435 0.000001000.00000 83 D37 -0.05497 0.05081 0.000001000.00000 84 D38 -0.04287 -0.16769 0.000001000.00000 85 D39 -0.14351 0.05268 0.000001000.00000 86 D40 -0.05633 0.05835 0.000001000.00000 87 D41 -0.04423 -0.16016 0.000001000.00000 88 D42 -0.14487 0.06021 0.000001000.00000 RFO step: Lambda0=4.874639492D-07 Lambda=-2.30942427D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00556832 RMS(Int)= 0.00001618 Iteration 2 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61358 -0.00028 0.00000 -0.00037 -0.00037 2.61320 R2 4.03299 0.00006 0.00000 -0.00281 -0.00281 4.03018 R3 2.02972 -0.00001 0.00000 -0.00008 -0.00008 2.02964 R4 2.02995 0.00001 0.00000 0.00026 0.00026 2.03021 R5 2.60898 -0.00019 0.00000 0.00070 0.00070 2.60968 R6 2.03524 -0.00055 0.00000 0.00006 0.00006 2.03530 R7 4.03501 0.00109 0.00000 -0.00643 -0.00643 4.02858 R8 2.02927 0.00000 0.00000 0.00007 0.00007 2.02934 R9 2.03021 0.00001 0.00000 0.00015 0.00015 2.03036 R10 2.61091 -0.00019 0.00000 0.00130 0.00130 2.61221 R11 2.02974 0.00002 0.00000 0.00029 0.00029 2.03003 R12 2.02960 0.00001 0.00000 0.00018 0.00018 2.02978 R13 2.61171 -0.00022 0.00000 0.00093 0.00093 2.61264 R14 2.03585 -0.00078 0.00000 0.00014 0.00014 2.03598 R15 2.03028 0.00001 0.00000 0.00018 0.00018 2.03046 R16 2.02942 0.00000 0.00000 0.00017 0.00017 2.02959 A1 1.80686 0.00012 0.00000 -0.00025 -0.00026 1.80660 A2 2.08399 -0.00009 0.00000 0.00175 0.00175 2.08574 A3 2.07672 0.00002 0.00000 -0.00240 -0.00240 2.07432 A4 1.76577 0.00018 0.00000 -0.00047 -0.00046 1.76531 A5 1.59676 -0.00023 0.00000 0.00152 0.00153 1.59829 A6 2.00060 0.00003 0.00000 0.00017 0.00017 2.00076 A7 2.12030 0.00045 0.00000 -0.00230 -0.00231 2.11799 A8 2.05153 -0.00024 0.00000 -0.00008 -0.00009 2.05144 A9 2.05267 -0.00025 0.00000 -0.00017 -0.00018 2.05249 A10 1.80203 -0.00006 0.00000 0.00127 0.00126 1.80330 A11 2.09407 -0.00012 0.00000 -0.00039 -0.00039 2.09368 A12 2.07036 0.00003 0.00000 -0.00081 -0.00081 2.06955 A13 1.75864 0.00023 0.00000 0.00064 0.00065 1.75929 A14 1.59834 -0.00005 0.00000 0.00179 0.00179 1.60012 A15 2.00188 0.00003 0.00000 -0.00069 -0.00069 2.00119 A16 1.80675 -0.00017 0.00000 0.00135 0.00134 1.80810 A17 1.58931 0.00003 0.00000 0.00182 0.00182 1.59113 A18 1.76804 0.00022 0.00000 -0.00033 -0.00032 1.76772 A19 2.07685 -0.00002 0.00000 0.00064 0.00064 2.07748 A20 2.08570 -0.00002 0.00000 -0.00104 -0.00104 2.08466 A21 2.00128 -0.00001 0.00000 -0.00102 -0.00103 2.00025 A22 2.11995 0.00055 0.00000 0.00109 0.00108 2.12103 A23 2.05246 -0.00034 0.00000 -0.00111 -0.00110 2.05136 A24 2.05040 -0.00023 0.00000 -0.00103 -0.00103 2.04937 A25 1.80222 0.00007 0.00000 0.00170 0.00168 1.80390 A26 1.60759 -0.00027 0.00000 -0.00218 -0.00218 1.60541 A27 1.75456 0.00026 0.00000 0.00232 0.00233 1.75689 A28 2.07168 -0.00002 0.00000 0.00131 0.00131 2.07299 A29 2.09024 -0.00001 0.00000 -0.00175 -0.00175 2.08849 A30 2.00205 0.00000 0.00000 -0.00052 -0.00052 2.00153 D1 1.11229 -0.00014 0.00000 0.00555 0.00555 1.11785 D2 -1.65927 0.00008 0.00000 0.01332 0.01332 -1.64596 D3 3.05597 0.00012 0.00000 0.00563 0.00563 3.06161 D4 0.28441 0.00033 0.00000 0.01340 0.01340 0.29780 D5 -0.62304 0.00005 0.00000 0.00470 0.00470 -0.61834 D6 2.88858 0.00027 0.00000 0.01246 0.01246 2.90104 D7 0.04039 -0.00018 0.00000 -0.01072 -0.01073 0.02967 D8 -2.05673 -0.00009 0.00000 -0.01176 -0.01176 -2.06849 D9 2.20862 -0.00006 0.00000 -0.01104 -0.01104 2.19758 D10 -2.12748 -0.00021 0.00000 -0.01236 -0.01236 -2.13984 D11 2.05858 -0.00011 0.00000 -0.01339 -0.01339 2.04519 D12 0.04075 -0.00008 0.00000 -0.01267 -0.01267 0.02808 D13 2.14041 -0.00021 0.00000 -0.01282 -0.01283 2.12758 D14 0.04328 -0.00012 0.00000 -0.01386 -0.01386 0.02943 D15 -1.97455 -0.00008 0.00000 -0.01314 -0.01314 -1.98769 D16 -1.15001 0.00037 0.00000 0.00113 0.00113 -1.14888 D17 -3.08620 0.00017 0.00000 -0.00039 -0.00039 -3.08659 D18 0.58221 0.00029 0.00000 0.00373 0.00373 0.58593 D19 1.62133 0.00015 0.00000 -0.00663 -0.00662 1.61470 D20 -0.31487 -0.00004 0.00000 -0.00814 -0.00814 -0.32301 D21 -2.92964 0.00007 0.00000 -0.00402 -0.00402 -2.93367 D22 0.03991 -0.00009 0.00000 -0.00426 -0.00426 0.03565 D23 2.13786 -0.00013 0.00000 -0.00285 -0.00284 2.13502 D24 -2.13077 -0.00010 0.00000 -0.00352 -0.00351 -2.13429 D25 2.21396 -0.00015 0.00000 -0.00392 -0.00392 2.21005 D26 -1.97127 -0.00018 0.00000 -0.00251 -0.00251 -1.97377 D27 0.04328 -0.00016 0.00000 -0.00318 -0.00318 0.04011 D28 -2.05311 -0.00010 0.00000 -0.00414 -0.00414 -2.05726 D29 0.04484 -0.00014 0.00000 -0.00273 -0.00273 0.04211 D30 2.05939 -0.00011 0.00000 -0.00340 -0.00340 2.05599 D31 1.11258 -0.00024 0.00000 -0.00156 -0.00157 1.11101 D32 -1.65344 -0.00014 0.00000 0.00181 0.00181 -1.65163 D33 -0.61386 -0.00017 0.00000 -0.00475 -0.00475 -0.61861 D34 2.90330 -0.00007 0.00000 -0.00138 -0.00137 2.90193 D35 3.05982 -0.00009 0.00000 -0.00152 -0.00152 3.05830 D36 0.29380 0.00001 0.00000 0.00186 0.00186 0.29565 D37 -1.15046 0.00026 0.00000 0.00893 0.00893 -1.14153 D38 0.59328 -0.00003 0.00000 0.00779 0.00779 0.60107 D39 -3.07990 -0.00011 0.00000 0.00567 0.00568 -3.07422 D40 1.61599 0.00014 0.00000 0.00554 0.00554 1.62153 D41 -2.92345 -0.00015 0.00000 0.00440 0.00439 -2.91906 D42 -0.31345 -0.00024 0.00000 0.00228 0.00229 -0.31116 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.019088 0.001800 NO RMS Displacement 0.005567 0.001200 NO Predicted change in Energy=-1.136992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599853 -1.568162 1.970222 2 6 0 1.396360 -0.899742 1.058596 3 6 0 0.977163 0.273336 0.462541 4 6 0 -0.680680 -0.345020 -0.726535 5 6 0 -0.791259 -1.695432 -0.452708 6 6 0 -1.095285 -2.153291 0.815905 7 1 0 0.922623 -2.515505 2.359997 8 1 0 2.165262 -1.465676 0.560084 9 1 0 -0.301205 -2.381418 -1.123566 10 1 0 -1.760018 -1.573525 1.429497 11 1 0 -1.112707 -3.209521 1.009759 12 1 0 -0.015921 -0.995226 2.638636 13 1 0 1.591711 0.747038 -0.279858 14 1 0 0.360207 0.945927 1.029435 15 1 0 -1.329721 0.344592 -0.219406 16 1 0 -0.367860 -0.028408 -1.704091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382848 0.000000 3 C 2.409685 1.380985 0.000000 4 C 3.226196 2.794370 2.131833 0.000000 5 C 2.796780 2.775399 2.800187 1.382325 0.000000 6 C 2.132678 2.799746 3.210674 2.412646 1.382550 7 H 1.074040 2.128088 3.373566 4.099788 3.394292 8 H 2.109383 1.077037 2.108378 3.318229 3.133617 9 H 3.323374 3.136705 3.346293 2.109159 1.077395 10 H 2.421033 3.248733 3.440649 2.706043 2.120389 11 H 2.559181 3.410700 4.098451 3.377385 2.129460 12 H 1.074342 2.121362 2.707556 3.491282 3.263103 13 H 3.377395 2.131081 1.073880 2.560444 3.416736 14 H 2.695024 2.116827 1.074422 2.415248 3.240278 15 H 3.489463 3.257787 2.406625 1.074244 2.122750 16 H 4.099742 3.391775 2.567962 1.074112 2.127016 6 7 8 9 10 6 C 0.000000 7 H 2.566587 0.000000 8 H 3.342069 2.426104 0.000000 9 H 2.108116 3.694718 3.123575 0.000000 10 H 1.074473 2.991608 4.021857 3.049419 0.000000 11 H 1.074013 2.539167 3.740091 2.428037 1.808777 12 H 2.414226 1.808245 3.049469 4.019587 2.199618 13 H 4.102750 4.249788 2.435276 3.752627 4.420520 14 H 3.430628 3.750762 3.048663 4.017973 3.317084 15 H 2.714083 4.461673 4.012429 3.050653 2.565776 16 H 3.375597 4.936376 3.689029 2.424481 3.760966 11 12 13 14 15 11 H 0.000000 12 H 2.959608 0.000000 13 H 4.962998 3.759997 0.000000 14 H 4.408810 2.549329 1.808427 0.000000 15 H 3.766916 3.419004 2.949642 2.185650 0.000000 16 H 4.247265 4.462945 2.543555 2.991919 1.807926 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 -1.086510 1.192333 0.163883 2 6 0 -1.386350 -0.026087 -0.417337 3 6 0 -1.046445 -1.216830 0.193984 4 6 0 1.085046 -1.193601 0.163709 5 6 0 1.388574 0.025132 -0.413682 6 6 0 1.045790 1.218531 0.194384 7 1 0 -1.297648 2.099641 -0.370698 8 1 0 -1.557039 -0.042022 -1.480643 9 1 0 1.565387 0.042564 -1.476327 10 1 0 1.066913 1.277227 1.267045 11 1 0 1.240341 2.146868 -0.309444 12 1 0 -1.132445 1.281738 1.233513 13 1 0 -1.244562 -2.149237 -0.300572 14 1 0 -1.062173 -1.266400 1.267147 15 1 0 1.123109 -1.287710 1.233146 16 1 0 1.297481 -2.099539 -0.372820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368351 3.7746274 2.3888133 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 229.0126090413 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= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000049 0.000443 0.001510 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602740088 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 0.000474930 -0.000112616 -0.000332427 2 6 -0.000154405 -0.000158938 0.000591350 3 6 0.000724027 0.000277947 0.000181051 4 6 -0.000477681 -0.000600272 -0.000698144 5 6 -0.000235598 0.000115166 0.000473870 6 6 0.000241386 -0.000364834 -0.000882110 7 1 0.000055414 0.000096824 0.000182479 8 1 -0.000291576 0.000427667 0.000309134 9 1 -0.000267085 0.000608571 0.000472739 10 1 0.000224386 0.000020207 0.000092134 11 1 -0.000242060 0.000008975 -0.000163071 12 1 -0.000126667 -0.000005456 -0.000201251 13 1 0.000162053 -0.000318817 -0.000073957 14 1 0.000241545 0.000213611 -0.000042963 15 1 -0.000136537 -0.000297953 0.000096298 16 1 -0.000192133 0.000089917 -0.000005132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882110 RMS 0.000335314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980490 RMS 0.000237632 Search for a saddle point. Step number 42 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 32 34 35 36 37 38 39 40 41 42 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 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06375 0.00447 0.01136 0.01748 0.01953 Eigenvalues --- 0.02457 0.03988 0.04151 0.05148 0.06100 Eigenvalues --- 0.06219 0.06251 0.06343 0.06436 0.07337 Eigenvalues --- 0.07829 0.08208 0.08280 0.08516 0.08946 Eigenvalues --- 0.09499 0.10343 0.15091 0.15555 0.16653 Eigenvalues --- 0.18705 0.19375 0.31606 0.35147 0.37192 Eigenvalues --- 0.37228 0.37229 0.37232 0.37233 0.37234 Eigenvalues --- 0.37270 0.37288 0.37306 0.37394 0.45324 Eigenvalues --- 0.52319 1.049021000.000001000.000001000.00000 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: R2 R7 D6 D38 D41 1 0.56375 -0.46308 0.16846 -0.16639 -0.16626 D5 A5 A26 D21 D18 1 0.16477 -0.15220 -0.15203 0.14320 0.14251 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03253 -0.14057 0.00015 -0.06375 2 R2 -0.59364 0.56375 -0.00018 0.00447 3 R3 0.00000 -0.00308 -0.00008 0.01136 4 R4 0.00000 -0.00381 -0.00013 0.01748 5 R5 -0.03175 0.10855 -0.00004 0.01953 6 R6 0.00000 -0.02935 0.00007 0.02457 7 R7 0.59316 -0.46308 0.00002 0.03988 8 R8 0.00000 0.00374 -0.00005 0.04151 9 R9 0.00000 0.00107 0.00001 0.05148 10 R10 -0.03137 0.10433 -0.00004 0.06100 11 R11 0.00000 0.00168 -0.00003 0.06219 12 R12 0.00000 0.00375 -0.00006 0.06251 13 R13 0.03048 -0.13049 0.00003 0.06343 14 R14 0.00000 -0.04051 0.00002 0.06436 15 R15 0.00000 -0.00223 0.00007 0.07337 16 R16 0.00000 -0.00274 0.00002 0.07829 17 A1 0.12411 -0.09178 0.00000 0.08208 18 A2 -0.03324 0.02974 -0.00001 0.08280 19 A3 0.01066 0.04638 0.00011 0.08516 20 A4 0.01355 0.03975 -0.00003 0.08946 21 A5 -0.04786 -0.15220 0.00006 0.09499 22 A6 -0.02722 0.02883 -0.00002 0.10343 23 A7 -0.00196 0.03006 -0.00001 0.15091 24 A8 0.00647 -0.00414 0.00001 0.15555 25 A9 -0.00454 -0.02522 -0.00002 0.16653 26 A10 -0.12437 0.09085 -0.00006 0.18705 27 A11 0.03396 -0.06516 0.00002 0.19375 28 A12 -0.01195 -0.03714 0.00027 0.31606 29 A13 -0.01336 0.03518 -0.00033 0.35147 30 A14 0.04797 0.10941 -0.00010 0.37192 31 A15 0.02717 -0.01597 -0.00004 0.37228 32 A16 -0.10340 0.08559 0.00001 0.37229 33 A17 0.04554 0.12001 0.00001 0.37232 34 A18 -0.02547 0.02820 -0.00003 0.37233 35 A19 -0.01390 -0.05592 -0.00004 0.37234 36 A20 0.03413 -0.04182 0.00002 0.37270 37 A21 0.02527 -0.02191 -0.00008 0.37288 38 A22 0.00176 0.02486 0.00000 0.37306 39 A23 -0.00579 -0.02738 -0.00012 0.37394 40 A24 0.00398 0.00463 0.00004 0.45324 41 A25 0.10374 -0.09172 -0.00014 0.52319 42 A26 -0.04614 -0.15203 -0.00215 1.04902 43 A27 0.02588 0.03902 0.000001000.00000 44 A28 0.01452 0.03383 0.000001000.00000 45 A29 -0.03448 0.04716 0.000001000.00000 46 A30 -0.02553 0.02223 0.000001000.00000 47 D1 0.06030 -0.05573 0.000001000.00000 48 D2 0.06131 -0.05204 0.000001000.00000 49 D3 0.14832 -0.05638 0.000001000.00000 50 D4 0.14932 -0.05270 0.000001000.00000 51 D5 0.03938 0.16477 0.000001000.00000 52 D6 0.04039 0.16846 0.000001000.00000 53 D7 0.00575 -0.00870 0.000001000.00000 54 D8 -0.01429 0.01720 0.000001000.00000 55 D9 0.01896 0.02364 0.000001000.00000 56 D10 -0.01324 -0.02152 0.000001000.00000 57 D11 -0.03328 0.00439 0.000001000.00000 58 D12 -0.00003 0.01082 0.000001000.00000 59 D13 0.02410 -0.02085 0.000001000.00000 60 D14 0.00406 0.00505 0.000001000.00000 61 D15 0.03731 0.01149 0.000001000.00000 62 D16 0.05977 -0.02866 0.000001000.00000 63 D17 0.14843 -0.10597 0.000001000.00000 64 D18 0.03916 0.14251 0.000001000.00000 65 D19 0.06105 -0.02797 0.000001000.00000 66 D20 0.14971 -0.10528 0.000001000.00000 67 D21 0.04044 0.14320 0.000001000.00000 68 D22 0.00263 -0.01009 0.000001000.00000 69 D23 -0.01559 -0.01921 0.000001000.00000 70 D24 0.01786 -0.01073 0.000001000.00000 71 D25 -0.01469 -0.03121 0.000001000.00000 72 D26 -0.03292 -0.04033 0.000001000.00000 73 D27 0.00054 -0.03185 0.000001000.00000 74 D28 0.02233 -0.01859 0.000001000.00000 75 D29 0.00410 -0.02771 0.000001000.00000 76 D30 0.03755 -0.01924 0.000001000.00000 77 D31 -0.05616 0.04017 0.000001000.00000 78 D32 -0.05683 0.03339 0.000001000.00000 79 D33 -0.04365 -0.13557 0.000001000.00000 80 D34 -0.04432 -0.14234 0.000001000.00000 81 D35 -0.14404 0.11522 0.000001000.00000 82 D36 -0.14471 0.10845 0.000001000.00000 83 D37 -0.05487 0.05795 0.000001000.00000 84 D38 -0.04276 -0.16639 0.000001000.00000 85 D39 -0.14334 0.05141 0.000001000.00000 86 D40 -0.05622 0.05808 0.000001000.00000 87 D41 -0.04412 -0.16626 0.000001000.00000 88 D42 -0.14469 0.05154 0.000001000.00000 RFO step: Lambda0=3.625101926D-07 Lambda=-1.46226247D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00523074 RMS(Int)= 0.00001145 Iteration 2 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61320 -0.00038 0.00000 0.00069 0.00069 2.61390 R2 4.03018 0.00033 0.00000 -0.00405 -0.00405 4.02613 R3 2.02964 0.00000 0.00000 0.00003 0.00003 2.02967 R4 2.03021 -0.00006 0.00000 -0.00004 -0.00004 2.03018 R5 2.60968 -0.00003 0.00000 0.00036 0.00036 2.61005 R6 2.03530 -0.00058 0.00000 0.00020 0.00020 2.03550 R7 4.02858 0.00098 0.00000 -0.00174 -0.00174 4.02684 R8 2.02934 0.00000 0.00000 0.00007 0.00007 2.02941 R9 2.03036 -0.00003 0.00000 -0.00007 -0.00007 2.03029 R10 2.61221 -0.00046 0.00000 -0.00099 -0.00099 2.61123 R11 2.03003 -0.00006 0.00000 -0.00009 -0.00009 2.02993 R12 2.02978 -0.00002 0.00000 -0.00003 -0.00003 2.02975 R13 2.61264 -0.00074 0.00000 0.00012 0.00012 2.61276 R14 2.03598 -0.00080 0.00000 0.00027 0.00027 2.03625 R15 2.03046 -0.00008 0.00000 -0.00019 -0.00019 2.03027 R16 2.02959 -0.00003 0.00000 0.00003 0.00003 2.02962 A1 1.80660 0.00000 0.00000 0.00047 0.00046 1.80706 A2 2.08574 -0.00006 0.00000 0.00085 0.00085 2.08660 A3 2.07432 0.00006 0.00000 -0.00130 -0.00130 2.07302 A4 1.76531 0.00018 0.00000 -0.00106 -0.00106 1.76425 A5 1.59829 -0.00020 0.00000 0.00228 0.00228 1.60057 A6 2.00076 0.00001 0.00000 -0.00046 -0.00046 2.00031 A7 2.11799 0.00046 0.00000 -0.00072 -0.00073 2.11726 A8 2.05144 -0.00022 0.00000 0.00068 0.00068 2.05212 A9 2.05249 -0.00025 0.00000 0.00054 0.00054 2.05303 A10 1.80330 -0.00013 0.00000 0.00102 0.00101 1.80430 A11 2.09368 -0.00009 0.00000 -0.00009 -0.00009 2.09358 A12 2.06955 0.00002 0.00000 -0.00003 -0.00003 2.06952 A13 1.75929 0.00025 0.00000 0.00152 0.00153 1.76082 A14 1.60012 -0.00002 0.00000 -0.00154 -0.00153 1.59859 A15 2.00119 0.00003 0.00000 -0.00047 -0.00047 2.00073 A16 1.80810 -0.00010 0.00000 -0.00026 -0.00027 1.80783 A17 1.59113 0.00006 0.00000 0.00138 0.00139 1.59252 A18 1.76772 0.00019 0.00000 -0.00063 -0.00062 1.76709 A19 2.07748 -0.00008 0.00000 -0.00066 -0.00066 2.07682 A20 2.08466 -0.00002 0.00000 0.00045 0.00045 2.08511 A21 2.00025 0.00004 0.00000 -0.00004 -0.00004 2.00022 A22 2.12103 0.00058 0.00000 -0.00004 -0.00005 2.12098 A23 2.05136 -0.00036 0.00000 0.00002 0.00003 2.05138 A24 2.04937 -0.00022 0.00000 0.00007 0.00008 2.04945 A25 1.80390 0.00007 0.00000 0.00104 0.00103 1.80493 A26 1.60541 -0.00023 0.00000 0.00131 0.00131 1.60672 A27 1.75689 0.00021 0.00000 0.00069 0.00070 1.75759 A28 2.07299 -0.00004 0.00000 0.00057 0.00057 2.07357 A29 2.08849 -0.00001 0.00000 -0.00169 -0.00169 2.08680 A30 2.00153 0.00001 0.00000 -0.00038 -0.00038 2.00115 D1 1.11785 -0.00017 0.00000 0.00282 0.00281 1.12066 D2 -1.64596 -0.00008 0.00000 0.00122 0.00122 -1.64474 D3 3.06161 0.00002 0.00000 0.00223 0.00223 3.06383 D4 0.29780 0.00012 0.00000 0.00063 0.00063 0.29844 D5 -0.61834 0.00004 0.00000 0.00026 0.00026 -0.61808 D6 2.90104 0.00014 0.00000 -0.00134 -0.00134 2.89971 D7 0.02967 -0.00014 0.00000 -0.00829 -0.00829 0.02137 D8 -2.06849 -0.00004 0.00000 -0.00947 -0.00947 -2.07795 D9 2.19758 -0.00003 0.00000 -0.00946 -0.00946 2.18812 D10 -2.13984 -0.00015 0.00000 -0.00897 -0.00897 -2.14881 D11 2.04519 -0.00006 0.00000 -0.01014 -0.01014 2.03505 D12 0.02808 -0.00004 0.00000 -0.01014 -0.01014 0.01794 D13 2.12758 -0.00013 0.00000 -0.00890 -0.00890 2.11868 D14 0.02943 -0.00004 0.00000 -0.01007 -0.01007 0.01936 D15 -1.98769 -0.00003 0.00000 -0.01006 -0.01006 -1.99775 D16 -1.14888 0.00036 0.00000 0.00511 0.00511 -1.14377 D17 -3.08659 0.00018 0.00000 0.00253 0.00253 -3.08406 D18 0.58593 0.00027 0.00000 0.00388 0.00388 0.58982 D19 1.61470 0.00027 0.00000 0.00674 0.00674 1.62144 D20 -0.32301 0.00009 0.00000 0.00416 0.00416 -0.31885 D21 -2.93367 0.00018 0.00000 0.00551 0.00551 -2.92816 D22 0.03565 -0.00009 0.00000 -0.00809 -0.00809 0.02756 D23 2.13502 -0.00018 0.00000 -0.00842 -0.00842 2.12659 D24 -2.13429 -0.00011 0.00000 -0.00822 -0.00822 -2.14250 D25 2.21005 -0.00013 0.00000 -0.00715 -0.00715 2.20289 D26 -1.97377 -0.00022 0.00000 -0.00748 -0.00748 -1.98126 D27 0.04011 -0.00015 0.00000 -0.00728 -0.00728 0.03283 D28 -2.05726 -0.00008 0.00000 -0.00779 -0.00779 -2.06505 D29 0.04211 -0.00017 0.00000 -0.00812 -0.00812 0.03399 D30 2.05599 -0.00009 0.00000 -0.00791 -0.00791 2.04808 D31 1.11101 -0.00013 0.00000 0.00345 0.00344 1.11446 D32 -1.65163 -0.00011 0.00000 0.00327 0.00327 -1.64836 D33 -0.61861 -0.00010 0.00000 0.00218 0.00218 -0.61644 D34 2.90193 -0.00009 0.00000 0.00200 0.00200 2.90393 D35 3.05830 0.00003 0.00000 0.00270 0.00270 3.06100 D36 0.29565 0.00004 0.00000 0.00252 0.00252 0.29817 D37 -1.14153 0.00015 0.00000 0.00408 0.00408 -1.13745 D38 0.60107 -0.00009 0.00000 0.00645 0.00645 0.60752 D39 -3.07422 -0.00016 0.00000 0.00328 0.00329 -3.07094 D40 1.62153 0.00010 0.00000 0.00424 0.00425 1.62577 D41 -2.91906 -0.00014 0.00000 0.00662 0.00662 -2.91244 D42 -0.31116 -0.00020 0.00000 0.00345 0.00345 -0.30771 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.015723 0.001800 NO RMS Displacement 0.005230 0.001200 NO Predicted change in Energy=-7.172219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596702 -1.565707 1.970793 2 6 0 1.396600 -0.900867 1.058964 3 6 0 0.979861 0.271519 0.459388 4 6 0 -0.682645 -0.343393 -0.723299 5 6 0 -0.791216 -1.694145 -0.453007 6 6 0 -1.092968 -2.155683 0.814882 7 1 0 0.917155 -2.511690 2.365792 8 1 0 2.166857 -1.468539 0.564304 9 1 0 -0.301364 -2.377890 -1.126527 10 1 0 -1.762137 -1.581846 1.429046 11 1 0 -1.105473 -3.212674 1.005018 12 1 0 -0.019221 -0.988805 2.635619 13 1 0 1.595342 0.741476 -0.284668 14 1 0 0.365718 0.947810 1.024863 15 1 0 -1.330690 0.343718 -0.211626 16 1 0 -0.373996 -0.023318 -1.701035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383215 0.000000 3 C 2.409680 1.381178 0.000000 4 C 3.223184 2.794727 2.130913 0.000000 5 C 2.796001 2.775227 2.798752 1.381802 0.000000 6 C 2.130537 2.798587 3.211590 2.412211 1.382612 7 H 1.074057 2.128948 3.374102 4.099190 3.395959 8 H 2.110223 1.077142 2.108973 3.323181 3.136242 9 H 3.325591 3.137044 3.343057 2.108826 1.077540 10 H 2.420304 3.252432 3.448732 2.707703 2.120713 11 H 2.557854 3.407012 4.097064 3.376187 2.128504 12 H 1.074323 2.120879 2.706024 3.484109 3.260842 13 H 3.377496 2.131228 1.073916 2.560969 3.414124 14 H 2.695535 2.116953 1.074385 2.412953 3.240760 15 H 3.481910 3.255995 2.407098 1.074194 2.121835 16 H 4.099212 3.394510 2.566571 1.074095 2.126807 6 7 8 9 10 6 C 0.000000 7 H 2.563720 0.000000 8 H 3.340871 2.428020 0.000000 9 H 2.108336 3.701213 3.126970 0.000000 10 H 1.074371 2.986756 4.024626 3.049344 0.000000 11 H 1.074029 2.536554 3.734218 2.426302 1.808483 12 H 2.414461 1.807978 3.049497 4.020311 2.201198 13 H 4.102384 4.250643 2.435476 3.746553 4.428014 14 H 3.435627 3.751042 3.048763 4.016685 3.330209 15 H 2.712423 4.455250 4.014869 3.050198 2.566271 16 H 3.375461 4.939448 3.698156 2.424736 3.762094 11 12 13 14 15 11 H 0.000000 12 H 2.963848 0.000000 13 H 4.959133 3.758825 0.000000 14 H 4.412984 2.548175 1.808154 0.000000 15 H 3.765485 3.406226 2.953847 2.184407 0.000000 16 H 4.246149 4.456972 2.543482 2.986769 1.807849 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 -1.080356 1.195600 0.167861 2 6 0 -1.386716 -0.019740 -0.417269 3 6 0 -1.050904 -1.213796 0.190277 4 6 0 1.079816 -1.196590 0.167318 5 6 0 1.388244 0.018576 -0.413733 6 6 0 1.049971 1.215326 0.190400 7 1 0 -1.289697 2.106270 -0.361717 8 1 0 -1.560676 -0.031682 -1.480203 9 1 0 1.565647 0.031834 -1.476486 10 1 0 1.076619 1.279739 1.262507 11 1 0 1.246272 2.140229 -0.319069 12 1 0 -1.124441 1.280105 1.237948 13 1 0 -1.251620 -2.143859 -0.307712 14 1 0 -1.068771 -1.267336 1.263179 15 1 0 1.115401 -1.286114 1.237183 16 1 0 1.290932 -2.105439 -0.364757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5375752 3.7768948 2.3897210 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 229.0409708502 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000043 -0.000142 0.001938 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602750573 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 0.000491921 -0.000108605 -0.000477644 2 6 -0.000098632 0.000054804 0.000596461 3 6 0.000978939 0.000191306 0.000509804 4 6 -0.000724697 -0.000520783 -0.001026806 5 6 -0.000200382 -0.000046101 0.000166231 6 6 0.000309129 -0.000610833 -0.000650065 7 1 0.000148290 0.000126687 0.000140974 8 1 -0.000475244 0.000398919 0.000262469 9 1 -0.000239997 0.000682070 0.000577717 10 1 0.000269169 0.000147259 0.000166030 11 1 -0.000335027 -0.000009671 -0.000100822 12 1 -0.000225389 -0.000022328 -0.000186941 13 1 0.000171111 -0.000351837 -0.000062648 14 1 0.000181595 0.000188775 -0.000041866 15 1 -0.000112213 -0.000210799 0.000131395 16 1 -0.000138571 0.000091134 -0.000004290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026806 RMS 0.000380382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001211030 RMS 0.000252776 Search for a saddle point. Step number 43 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 32 34 35 36 37 38 39 40 41 42 43 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 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06410 0.00333 0.01191 0.01761 0.01998 Eigenvalues --- 0.02471 0.04009 0.04146 0.05150 0.06103 Eigenvalues --- 0.06213 0.06252 0.06350 0.06443 0.07301 Eigenvalues --- 0.07834 0.08198 0.08273 0.08517 0.08942 Eigenvalues --- 0.09504 0.10334 0.15096 0.15560 0.16646 Eigenvalues --- 0.18509 0.19331 0.31488 0.35158 0.37192 Eigenvalues --- 0.37228 0.37229 0.37232 0.37233 0.37234 Eigenvalues --- 0.37270 0.37290 0.37306 0.37394 0.45296 Eigenvalues --- 0.52396 1.011981000.000001000.000001000.00000 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: R2 R7 D41 D38 D6 1 0.57030 -0.46026 -0.17127 -0.16993 0.16854 D5 A5 A26 R1 D18 1 0.16404 -0.14988 -0.14717 -0.14130 0.13600 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03241 -0.14130 -0.00002 -0.06410 2 R2 -0.59363 0.57030 -0.00017 0.00333 3 R3 0.00000 -0.00327 0.00001 0.01191 4 R4 0.00000 -0.00373 -0.00011 0.01761 5 R5 -0.03184 0.10824 -0.00007 0.01998 6 R6 0.00000 -0.02950 0.00002 0.02471 7 R7 0.59318 -0.46026 0.00005 0.04009 8 R8 0.00000 0.00368 -0.00007 0.04146 9 R9 0.00000 0.00089 0.00001 0.05150 10 R10 -0.03126 0.10421 -0.00001 0.06103 11 R11 0.00000 0.00165 0.00000 0.06213 12 R12 0.00000 0.00360 -0.00001 0.06252 13 R13 0.03057 -0.13065 0.00003 0.06350 14 R14 0.00000 -0.04095 0.00001 0.06443 15 R15 0.00000 -0.00212 -0.00002 0.07301 16 R16 0.00000 -0.00299 0.00006 0.07834 17 A1 0.12416 -0.09441 -0.00002 0.08198 18 A2 -0.03338 0.02846 -0.00003 0.08273 19 A3 0.01063 0.04810 0.00004 0.08517 20 A4 0.01351 0.03862 -0.00003 0.08942 21 A5 -0.04786 -0.14988 0.00000 0.09504 22 A6 -0.02726 0.02967 -0.00006 0.10334 23 A7 -0.00150 0.03184 0.00000 0.15096 24 A8 0.00623 -0.00561 -0.00002 0.15560 25 A9 -0.00476 -0.02578 0.00007 0.16646 26 A10 -0.12431 0.08870 0.00017 0.18509 27 A11 0.03399 -0.06597 0.00003 0.19331 28 A12 -0.01187 -0.03469 0.00030 0.31488 29 A13 -0.01328 0.03524 0.00011 0.35158 30 A14 0.04789 0.10626 0.00003 0.37192 31 A15 0.02716 -0.01512 0.00000 0.37228 32 A16 -0.10345 0.08437 -0.00001 0.37229 33 A17 0.04558 0.11799 -0.00001 0.37232 34 A18 -0.02549 0.02582 0.00001 0.37233 35 A19 -0.01397 -0.05787 0.00000 0.37234 36 A20 0.03424 -0.03811 -0.00001 0.37270 37 A21 0.02529 -0.02105 0.00000 0.37290 38 A22 0.00129 0.02196 -0.00001 0.37306 39 A23 -0.00555 -0.02546 0.00005 0.37394 40 A24 0.00422 0.00496 -0.00006 0.45296 41 A25 0.10374 -0.09392 0.00005 0.52396 42 A26 -0.04610 -0.14717 -0.00233 1.01198 43 A27 0.02590 0.03489 0.000001000.00000 44 A28 0.01422 0.03271 0.000001000.00000 45 A29 -0.03442 0.04862 0.000001000.00000 46 A30 -0.02556 0.02344 0.000001000.00000 47 D1 0.06021 -0.05449 0.000001000.00000 48 D2 0.06126 -0.04999 0.000001000.00000 49 D3 0.14828 -0.05907 0.000001000.00000 50 D4 0.14933 -0.05457 0.000001000.00000 51 D5 0.03934 0.16404 0.000001000.00000 52 D6 0.04038 0.16854 0.000001000.00000 53 D7 0.00538 -0.00403 0.000001000.00000 54 D8 -0.01452 0.02255 0.000001000.00000 55 D9 0.01879 0.02732 0.000001000.00000 56 D10 -0.01339 -0.01395 0.000001000.00000 57 D11 -0.03329 0.01263 0.000001000.00000 58 D12 0.00002 0.01740 0.000001000.00000 59 D13 0.02397 -0.01464 0.000001000.00000 60 D14 0.00406 0.01194 0.000001000.00000 61 D15 0.03737 0.01671 0.000001000.00000 62 D16 0.05985 -0.03096 0.000001000.00000 63 D17 0.14846 -0.10642 0.000001000.00000 64 D18 0.03923 0.13600 0.000001000.00000 65 D19 0.06107 -0.03128 0.000001000.00000 66 D20 0.14968 -0.10675 0.000001000.00000 67 D21 0.04045 0.13567 0.000001000.00000 68 D22 0.00305 -0.01343 0.000001000.00000 69 D23 -0.01537 -0.02522 0.000001000.00000 70 D24 0.01808 -0.01658 0.000001000.00000 71 D25 -0.01458 -0.03596 0.000001000.00000 72 D26 -0.03299 -0.04775 0.000001000.00000 73 D27 0.00045 -0.03911 0.000001000.00000 74 D28 0.02250 -0.02311 0.000001000.00000 75 D29 0.00408 -0.03490 0.000001000.00000 76 D30 0.03752 -0.02626 0.000001000.00000 77 D31 -0.05605 0.04720 0.000001000.00000 78 D32 -0.05678 0.04223 0.000001000.00000 79 D33 -0.04357 -0.12465 0.000001000.00000 80 D34 -0.04431 -0.12962 0.000001000.00000 81 D35 -0.14397 0.12026 0.000001000.00000 82 D36 -0.14471 0.11529 0.000001000.00000 83 D37 -0.05504 0.05057 0.000001000.00000 84 D38 -0.04283 -0.16993 0.000001000.00000 85 D39 -0.14335 0.04984 0.000001000.00000 86 D40 -0.05633 0.04923 0.000001000.00000 87 D41 -0.04412 -0.17127 0.000001000.00000 88 D42 -0.14464 0.04851 0.000001000.00000 RFO step: Lambda0=6.351738857D-09 Lambda=-1.55062193D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00642674 RMS(Int)= 0.00001687 Iteration 2 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61390 -0.00049 0.00000 -0.00059 -0.00059 2.61331 R2 4.02613 0.00025 0.00000 -0.00189 -0.00189 4.02424 R3 2.02967 -0.00002 0.00000 -0.00006 -0.00006 2.02961 R4 2.03018 0.00000 0.00000 0.00013 0.00013 2.03031 R5 2.61005 -0.00027 0.00000 -0.00040 -0.00040 2.60965 R6 2.03550 -0.00067 0.00000 -0.00021 -0.00021 2.03529 R7 4.02684 0.00121 0.00000 -0.00066 -0.00066 4.02618 R8 2.02941 -0.00001 0.00000 -0.00003 -0.00003 2.02938 R9 2.03029 -0.00001 0.00000 -0.00001 -0.00001 2.03028 R10 2.61123 -0.00025 0.00000 -0.00012 -0.00012 2.61111 R11 2.02993 0.00000 0.00000 0.00006 0.00006 2.02999 R12 2.02975 -0.00001 0.00000 -0.00001 -0.00001 2.02973 R13 2.61276 -0.00041 0.00000 0.00051 0.00051 2.61327 R14 2.03625 -0.00090 0.00000 -0.00008 -0.00008 2.03617 R15 2.03027 0.00001 0.00000 0.00003 0.00003 2.03029 R16 2.02962 0.00000 0.00000 0.00011 0.00011 2.02973 A1 1.80706 0.00010 0.00000 0.00035 0.00033 1.80739 A2 2.08660 -0.00011 0.00000 0.00109 0.00110 2.08769 A3 2.07302 0.00007 0.00000 -0.00120 -0.00119 2.07183 A4 1.76425 0.00016 0.00000 -0.00122 -0.00122 1.76304 A5 1.60057 -0.00026 0.00000 0.00117 0.00117 1.60174 A6 2.00031 0.00003 0.00000 -0.00010 -0.00010 2.00021 A7 2.11726 0.00052 0.00000 -0.00076 -0.00077 2.11649 A8 2.05212 -0.00028 0.00000 0.00072 0.00072 2.05284 A9 2.05303 -0.00026 0.00000 0.00067 0.00067 2.05370 A10 1.80430 -0.00009 0.00000 0.00123 0.00122 1.80552 A11 2.09358 -0.00012 0.00000 -0.00077 -0.00077 2.09282 A12 2.06952 0.00003 0.00000 0.00003 0.00003 2.06956 A13 1.76082 0.00022 0.00000 0.00111 0.00112 1.76194 A14 1.59859 -0.00004 0.00000 -0.00070 -0.00070 1.59789 A15 2.00073 0.00005 0.00000 -0.00013 -0.00013 2.00060 A16 1.80783 -0.00021 0.00000 -0.00066 -0.00067 1.80716 A17 1.59252 0.00002 0.00000 0.00149 0.00149 1.59401 A18 1.76709 0.00023 0.00000 -0.00097 -0.00096 1.76614 A19 2.07682 -0.00004 0.00000 -0.00016 -0.00016 2.07666 A20 2.08511 0.00000 0.00000 0.00016 0.00017 2.08528 A21 2.00022 0.00003 0.00000 0.00011 0.00011 2.00033 A22 2.12098 0.00061 0.00000 0.00109 0.00108 2.12205 A23 2.05138 -0.00036 0.00000 -0.00064 -0.00064 2.05075 A24 2.04945 -0.00026 0.00000 -0.00033 -0.00033 2.04912 A25 1.80493 0.00001 0.00000 0.00066 0.00064 1.80558 A26 1.60672 -0.00028 0.00000 -0.00113 -0.00112 1.60559 A27 1.75759 0.00026 0.00000 0.00159 0.00160 1.75919 A28 2.07357 -0.00001 0.00000 0.00137 0.00137 2.07494 A29 2.08680 0.00001 0.00000 -0.00144 -0.00143 2.08536 A30 2.00115 0.00000 0.00000 -0.00049 -0.00050 2.00065 D1 1.12066 -0.00015 0.00000 0.00487 0.00486 1.12552 D2 -1.64474 -0.00004 0.00000 0.00286 0.00286 -1.64188 D3 3.06383 0.00007 0.00000 0.00411 0.00411 3.06794 D4 0.29844 0.00019 0.00000 0.00211 0.00211 0.30054 D5 -0.61808 0.00008 0.00000 0.00367 0.00368 -0.61441 D6 2.89971 0.00019 0.00000 0.00167 0.00167 2.90138 D7 0.02137 -0.00011 0.00000 -0.01127 -0.01127 0.01010 D8 -2.07795 -0.00002 0.00000 -0.01248 -0.01248 -2.09043 D9 2.18812 0.00001 0.00000 -0.01193 -0.01193 2.17620 D10 -2.14881 -0.00011 0.00000 -0.01209 -0.01209 -2.16090 D11 2.03505 -0.00001 0.00000 -0.01331 -0.01331 2.02174 D12 0.01794 0.00002 0.00000 -0.01275 -0.01275 0.00519 D13 2.11868 -0.00010 0.00000 -0.01211 -0.01211 2.10657 D14 0.01936 0.00000 0.00000 -0.01332 -0.01332 0.00604 D15 -1.99775 0.00003 0.00000 -0.01277 -0.01277 -2.01052 D16 -1.14377 0.00034 0.00000 0.00481 0.00482 -1.13895 D17 -3.08406 0.00018 0.00000 0.00291 0.00292 -3.08114 D18 0.58982 0.00025 0.00000 0.00472 0.00472 0.59454 D19 1.62144 0.00022 0.00000 0.00683 0.00683 1.62827 D20 -0.31885 0.00006 0.00000 0.00493 0.00493 -0.31392 D21 -2.92816 0.00013 0.00000 0.00674 0.00674 -2.92142 D22 0.02756 -0.00007 0.00000 -0.00897 -0.00897 0.01859 D23 2.12659 -0.00014 0.00000 -0.00881 -0.00881 2.11778 D24 -2.14250 -0.00008 0.00000 -0.00847 -0.00847 -2.15097 D25 2.20289 -0.00014 0.00000 -0.00885 -0.00885 2.19404 D26 -1.98126 -0.00022 0.00000 -0.00870 -0.00870 -1.98995 D27 0.03283 -0.00016 0.00000 -0.00835 -0.00835 0.02448 D28 -2.06505 -0.00007 0.00000 -0.00901 -0.00900 -2.07405 D29 0.03399 -0.00015 0.00000 -0.00885 -0.00885 0.02514 D30 2.04808 -0.00009 0.00000 -0.00851 -0.00851 2.03957 D31 1.11446 -0.00020 0.00000 0.00331 0.00330 1.11776 D32 -1.64836 -0.00014 0.00000 0.00305 0.00305 -1.64531 D33 -0.61644 -0.00009 0.00000 0.00199 0.00199 -0.61445 D34 2.90393 -0.00002 0.00000 0.00173 0.00174 2.90566 D35 3.06100 -0.00006 0.00000 0.00172 0.00172 3.06271 D36 0.29817 0.00001 0.00000 0.00147 0.00146 0.29964 D37 -1.13745 0.00018 0.00000 0.00616 0.00616 -1.13129 D38 0.60752 -0.00015 0.00000 0.00568 0.00568 0.61320 D39 -3.07094 -0.00015 0.00000 0.00440 0.00440 -3.06653 D40 1.62577 0.00010 0.00000 0.00635 0.00635 1.63212 D41 -2.91244 -0.00024 0.00000 0.00587 0.00586 -2.90658 D42 -0.30771 -0.00024 0.00000 0.00459 0.00459 -0.30312 Item Value Threshold Converged? Maximum Force 0.001211 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.021102 0.001800 NO RMS Displacement 0.006426 0.001200 NO Predicted change in Energy=-7.813524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593507 -1.562042 1.971637 2 6 0 1.396559 -0.902132 1.059468 3 6 0 0.983068 0.269319 0.456315 4 6 0 -0.685214 -0.341030 -0.719953 5 6 0 -0.791807 -1.692638 -0.453494 6 6 0 -1.090540 -2.159773 0.813353 7 1 0 0.911589 -2.505889 2.373515 8 1 0 2.167577 -1.472119 0.568918 9 1 0 -0.302567 -2.373298 -1.130506 10 1 0 -1.763257 -1.593012 1.430231 11 1 0 -1.096937 -3.217712 0.998778 12 1 0 -0.024254 -0.980547 2.630843 13 1 0 1.599808 0.734018 -0.289978 14 1 0 0.373185 0.950418 1.020614 15 1 0 -1.331795 0.343913 -0.203480 16 1 0 -0.380400 -0.017512 -1.697752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382905 0.000000 3 C 2.408702 1.380966 0.000000 4 C 3.220350 2.795524 2.130562 0.000000 5 C 2.795964 2.775411 2.797715 1.381741 0.000000 6 C 2.129535 2.797838 3.213692 2.413119 1.382881 7 H 1.074025 2.129308 3.373803 4.099504 3.399252 8 H 2.110309 1.077030 2.109111 3.328508 3.138775 9 H 3.329321 3.138048 3.339803 2.108337 1.077496 10 H 2.418350 3.255645 3.458192 2.711629 2.121807 11 H 2.558378 3.403399 4.096349 3.376219 2.127922 12 H 1.074392 2.119924 2.702857 3.474721 3.257200 13 H 3.376305 2.130563 1.073902 2.561627 3.411044 14 H 2.695449 2.116777 1.074377 2.411974 3.242830 15 H 3.474275 3.254471 2.408212 1.074225 2.121706 16 H 4.098595 3.397411 2.565408 1.074088 2.126848 6 7 8 9 10 6 C 0.000000 7 H 2.561723 0.000000 8 H 3.338854 2.429559 0.000000 9 H 2.108337 3.710784 3.130778 0.000000 10 H 1.074386 2.979586 4.025908 3.049564 0.000000 11 H 1.074085 2.535896 3.726785 2.424441 1.808254 12 H 2.414708 1.807952 3.049148 4.020568 2.200163 13 H 4.102358 4.250275 2.434565 3.739108 4.436710 14 H 3.443652 3.750504 3.048370 4.016347 3.346821 15 H 2.713042 4.449162 4.017484 3.049906 2.570379 16 H 3.376275 4.943326 3.707541 2.424367 3.765471 11 12 13 14 15 11 H 0.000000 12 H 2.969713 0.000000 13 H 4.954745 3.756129 0.000000 14 H 4.419847 2.545471 1.808061 0.000000 15 H 3.766399 3.390759 2.958710 2.184768 0.000000 16 H 4.245702 4.448709 2.543197 2.982329 1.807935 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 -1.073264 1.199412 0.172550 2 6 0 -1.386872 -0.011373 -0.417430 3 6 0 -1.057352 -1.209201 0.185638 4 6 0 1.073151 -1.201329 0.171848 5 6 0 1.388452 0.010132 -0.413093 6 6 0 1.056197 1.211693 0.185419 7 1 0 -1.280589 2.114230 -0.350570 8 1 0 -1.563337 -0.018248 -1.479883 9 1 0 1.567228 0.018017 -1.475626 10 1 0 1.086685 1.283684 1.256956 11 1 0 1.255167 2.132284 -0.330896 12 1 0 -1.113427 1.277471 1.243350 13 1 0 -1.261213 -2.135871 -0.317343 14 1 0 -1.079303 -1.267728 1.258195 15 1 0 1.105325 -1.286586 1.242201 16 1 0 1.281590 -2.113261 -0.355975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5380496 3.7777145 2.3898346 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 229.0533594864 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000018 -0.000031 0.002565 Ang= 0.29 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=4724547. 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) = -231.602761272 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.000361508 -0.000285908 -0.000217182 2 6 0.000116347 0.000078393 0.000614750 3 6 0.001030701 0.000482866 0.000467349 4 6 -0.000841407 -0.000661319 -0.001007622 5 6 -0.000261222 -0.000035521 0.000137840 6 6 0.000327997 -0.000531399 -0.000660849 7 1 0.000190466 0.000105170 0.000104646 8 1 -0.000517393 0.000298692 0.000161021 9 1 -0.000149803 0.000650142 0.000599854 10 1 0.000302041 0.000221633 0.000079626 11 1 -0.000391344 0.000007818 -0.000077948 12 1 -0.000221414 -0.000087980 -0.000168977 13 1 0.000167043 -0.000283857 -0.000065997 14 1 0.000094045 0.000152950 -0.000101773 15 1 -0.000071634 -0.000192772 0.000138953 16 1 -0.000135932 0.000081092 -0.000003690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030701 RMS 0.000385313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001260611 RMS 0.000244791 Search for a saddle point. Step number 44 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 34 35 36 37 38 39 40 41 42 43 44 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06452 0.00302 0.01226 0.01739 0.02019 Eigenvalues --- 0.02475 0.03966 0.04084 0.05148 0.06105 Eigenvalues --- 0.06208 0.06256 0.06349 0.06444 0.07237 Eigenvalues --- 0.07822 0.08186 0.08265 0.08511 0.08936 Eigenvalues --- 0.09496 0.10333 0.15103 0.15562 0.16635 Eigenvalues --- 0.18231 0.19305 0.31197 0.35160 0.37192 Eigenvalues --- 0.37228 0.37229 0.37232 0.37233 0.37234 Eigenvalues --- 0.37270 0.37289 0.37307 0.37389 0.45268 Eigenvalues --- 0.52486 0.946171000.000001000.000001000.00000 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: R2 R7 D41 D38 D6 1 0.57303 -0.46307 -0.16900 -0.16715 0.16545 D5 A5 A26 R1 D18 1 0.15803 -0.14950 -0.14302 -0.14268 0.13346 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03226 -0.14268 -0.00009 -0.06452 2 R2 -0.59360 0.57303 -0.00011 0.00302 3 R3 0.00000 -0.00338 0.00002 0.01226 4 R4 0.00000 -0.00358 0.00011 0.01739 5 R5 -0.03193 0.10794 -0.00003 0.02019 6 R6 0.00000 -0.03064 0.00005 0.02475 7 R7 0.59323 -0.46307 0.00011 0.03966 8 R8 0.00000 0.00369 0.00006 0.04084 9 R9 0.00000 0.00082 0.00002 0.05148 10 R10 -0.03114 0.10485 -0.00004 0.06105 11 R11 0.00000 0.00169 -0.00001 0.06208 12 R12 0.00000 0.00363 -0.00004 0.06256 13 R13 0.03073 -0.13151 0.00004 0.06349 14 R14 0.00000 -0.04253 -0.00002 0.06444 15 R15 0.00000 -0.00188 -0.00003 0.07237 16 R16 0.00000 -0.00309 0.00000 0.07822 17 A1 0.12423 -0.09417 -0.00006 0.08186 18 A2 -0.03351 0.02697 -0.00004 0.08265 19 A3 0.01071 0.04796 0.00005 0.08511 20 A4 0.01346 0.04224 -0.00002 0.08936 21 A5 -0.04786 -0.14950 0.00004 0.09496 22 A6 -0.02729 0.02916 -0.00001 0.10333 23 A7 -0.00089 0.03296 0.00002 0.15103 24 A8 0.00590 -0.00721 -0.00010 0.15562 25 A9 -0.00503 -0.02626 0.00011 0.16635 26 A10 -0.12429 0.08941 0.00026 0.18231 27 A11 0.03393 -0.06709 0.00006 0.19305 28 A12 -0.01165 -0.03423 0.00041 0.31197 29 A13 -0.01323 0.03661 -0.00026 0.35160 30 A14 0.04780 0.10449 -0.00008 0.37192 31 A15 0.02718 -0.01502 -0.00003 0.37228 32 A16 -0.10351 0.08551 0.00001 0.37229 33 A17 0.04573 0.11601 0.00001 0.37232 34 A18 -0.02561 0.02710 -0.00002 0.37233 35 A19 -0.01412 -0.05828 -0.00002 0.37234 36 A20 0.03436 -0.03789 0.00001 0.37270 37 A21 0.02531 -0.02112 -0.00001 0.37289 38 A22 0.00072 0.02313 -0.00002 0.37307 39 A23 -0.00527 -0.02561 -0.00004 0.37389 40 A24 0.00452 0.00379 -0.00003 0.45268 41 A25 0.10371 -0.09419 0.00022 0.52486 42 A26 -0.04612 -0.14302 -0.00219 0.94617 43 A27 0.02593 0.03501 0.000001000.00000 44 A28 0.01406 0.03140 0.000001000.00000 45 A29 -0.03437 0.04845 0.000001000.00000 46 A30 -0.02554 0.02321 0.000001000.00000 47 D1 0.06013 -0.05973 0.000001000.00000 48 D2 0.06123 -0.05231 0.000001000.00000 49 D3 0.14828 -0.06043 0.000001000.00000 50 D4 0.14937 -0.05301 0.000001000.00000 51 D5 0.03929 0.15803 0.000001000.00000 52 D6 0.04039 0.16545 0.000001000.00000 53 D7 0.00493 0.00280 0.000001000.00000 54 D8 -0.01473 0.02957 0.000001000.00000 55 D9 0.01863 0.03381 0.000001000.00000 56 D10 -0.01360 -0.00719 0.000001000.00000 57 D11 -0.03326 0.01958 0.000001000.00000 58 D12 0.00010 0.02382 0.000001000.00000 59 D13 0.02374 -0.00805 0.000001000.00000 60 D14 0.00407 0.01872 0.000001000.00000 61 D15 0.03743 0.02296 0.000001000.00000 62 D16 0.05996 -0.03198 0.000001000.00000 63 D17 0.14849 -0.10902 0.000001000.00000 64 D18 0.03931 0.13346 0.000001000.00000 65 D19 0.06111 -0.03548 0.000001000.00000 66 D20 0.14965 -0.11252 0.000001000.00000 67 D21 0.04046 0.12996 0.000001000.00000 68 D22 0.00356 -0.00856 0.000001000.00000 69 D23 -0.01511 -0.02104 0.000001000.00000 70 D24 0.01832 -0.01278 0.000001000.00000 71 D25 -0.01438 -0.03124 0.000001000.00000 72 D26 -0.03306 -0.04372 0.000001000.00000 73 D27 0.00038 -0.03546 0.000001000.00000 74 D28 0.02275 -0.01843 0.000001000.00000 75 D29 0.00407 -0.03092 0.000001000.00000 76 D30 0.03750 -0.02266 0.000001000.00000 77 D31 -0.05583 0.04309 0.000001000.00000 78 D32 -0.05666 0.03885 0.000001000.00000 79 D33 -0.04343 -0.12695 0.000001000.00000 80 D34 -0.04425 -0.13118 0.000001000.00000 81 D35 -0.14384 0.11864 0.000001000.00000 82 D36 -0.14467 0.11440 0.000001000.00000 83 D37 -0.05518 0.04931 0.000001000.00000 84 D38 -0.04291 -0.16715 0.000001000.00000 85 D39 -0.14339 0.04857 0.000001000.00000 86 D40 -0.05637 0.04746 0.000001000.00000 87 D41 -0.04410 -0.16900 0.000001000.00000 88 D42 -0.14458 0.04672 0.000001000.00000 RFO step: Lambda0=1.257584452D-07 Lambda=-1.21931786D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00486997 RMS(Int)= 0.00000962 Iteration 2 RMS(Cart)= 0.00001249 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61331 -0.00021 0.00000 0.00000 0.00000 2.61332 R2 4.02424 0.00027 0.00000 0.00234 0.00234 4.02658 R3 2.02961 0.00000 0.00000 -0.00002 -0.00002 2.02959 R4 2.03031 -0.00002 0.00000 -0.00001 -0.00001 2.03029 R5 2.60965 0.00003 0.00000 0.00086 0.00086 2.61051 R6 2.03529 -0.00060 0.00000 -0.00011 -0.00011 2.03518 R7 4.02618 0.00126 0.00000 0.00235 0.00235 4.02853 R8 2.02938 0.00002 0.00000 0.00005 0.00005 2.02943 R9 2.03028 -0.00001 0.00000 -0.00006 -0.00006 2.03022 R10 2.61111 -0.00033 0.00000 -0.00065 -0.00065 2.61046 R11 2.02999 -0.00001 0.00000 -0.00004 -0.00004 2.02995 R12 2.02973 -0.00001 0.00000 -0.00008 -0.00008 2.02966 R13 2.61327 -0.00047 0.00000 -0.00053 -0.00053 2.61273 R14 2.03617 -0.00086 0.00000 -0.00011 -0.00011 2.03606 R15 2.03029 -0.00003 0.00000 -0.00012 -0.00012 2.03018 R16 2.02973 -0.00002 0.00000 -0.00003 -0.00003 2.02969 A1 1.80739 0.00002 0.00000 -0.00051 -0.00052 1.80687 A2 2.08769 -0.00008 0.00000 0.00149 0.00149 2.08918 A3 2.07183 0.00007 0.00000 -0.00063 -0.00063 2.07120 A4 1.76304 0.00020 0.00000 -0.00103 -0.00102 1.76202 A5 1.60174 -0.00024 0.00000 -0.00044 -0.00044 1.60130 A6 2.00021 0.00003 0.00000 0.00010 0.00010 2.00031 A7 2.11649 0.00052 0.00000 -0.00002 -0.00002 2.11646 A8 2.05284 -0.00030 0.00000 0.00031 0.00032 2.05316 A9 2.05370 -0.00026 0.00000 0.00040 0.00041 2.05410 A10 1.80552 -0.00018 0.00000 0.00027 0.00026 1.80578 A11 2.09282 -0.00009 0.00000 -0.00023 -0.00022 2.09259 A12 2.06956 0.00007 0.00000 0.00044 0.00044 2.06999 A13 1.76194 0.00024 0.00000 0.00023 0.00023 1.76217 A14 1.59789 -0.00006 0.00000 -0.00094 -0.00093 1.59696 A15 2.00060 0.00003 0.00000 0.00000 0.00000 2.00060 A16 1.80716 -0.00013 0.00000 -0.00055 -0.00056 1.80659 A17 1.59401 -0.00002 0.00000 0.00107 0.00107 1.59507 A18 1.76614 0.00020 0.00000 -0.00107 -0.00106 1.76507 A19 2.07666 -0.00004 0.00000 0.00000 0.00000 2.07666 A20 2.08528 -0.00001 0.00000 -0.00006 -0.00006 2.08522 A21 2.00033 0.00003 0.00000 0.00040 0.00040 2.00073 A22 2.12205 0.00059 0.00000 0.00097 0.00096 2.12301 A23 2.05075 -0.00032 0.00000 -0.00038 -0.00038 2.05037 A24 2.04912 -0.00027 0.00000 -0.00027 -0.00027 2.04885 A25 1.80558 0.00009 0.00000 0.00027 0.00026 1.80584 A26 1.60559 -0.00027 0.00000 -0.00198 -0.00197 1.60362 A27 1.75919 0.00021 0.00000 0.00133 0.00133 1.76052 A28 2.07494 -0.00004 0.00000 0.00110 0.00110 2.07604 A29 2.08536 -0.00001 0.00000 -0.00092 -0.00092 2.08445 A30 2.00065 0.00003 0.00000 0.00001 0.00001 2.00066 D1 1.12552 -0.00018 0.00000 0.00385 0.00384 1.12936 D2 -1.64188 -0.00003 0.00000 0.00167 0.00166 -1.64021 D3 3.06794 0.00004 0.00000 0.00292 0.00292 3.07086 D4 0.30054 0.00020 0.00000 0.00074 0.00074 0.30128 D5 -0.61441 0.00007 0.00000 0.00489 0.00489 -0.60952 D6 2.90138 0.00022 0.00000 0.00271 0.00271 2.90409 D7 0.01010 -0.00006 0.00000 -0.00815 -0.00815 0.00195 D8 -2.09043 0.00005 0.00000 -0.00877 -0.00877 -2.09920 D9 2.17620 0.00006 0.00000 -0.00850 -0.00850 2.16770 D10 -2.16090 -0.00006 0.00000 -0.00916 -0.00916 -2.17006 D11 2.02174 0.00005 0.00000 -0.00977 -0.00977 2.01197 D12 0.00519 0.00005 0.00000 -0.00951 -0.00951 -0.00431 D13 2.10657 -0.00006 0.00000 -0.00903 -0.00903 2.09754 D14 0.00604 0.00005 0.00000 -0.00964 -0.00964 -0.00361 D15 -2.01052 0.00006 0.00000 -0.00938 -0.00938 -2.01989 D16 -1.13895 0.00033 0.00000 0.00342 0.00342 -1.13553 D17 -3.08114 0.00020 0.00000 0.00305 0.00306 -3.07808 D18 0.59454 0.00018 0.00000 0.00261 0.00261 0.59715 D19 1.62827 0.00017 0.00000 0.00558 0.00558 1.63386 D20 -0.31392 0.00004 0.00000 0.00522 0.00522 -0.30870 D21 -2.92142 0.00002 0.00000 0.00478 0.00477 -2.91665 D22 0.01859 -0.00005 0.00000 -0.00719 -0.00719 0.01140 D23 2.11778 -0.00012 0.00000 -0.00697 -0.00697 2.11081 D24 -2.15097 -0.00007 0.00000 -0.00645 -0.00645 -2.15742 D25 2.19404 -0.00012 0.00000 -0.00724 -0.00724 2.18680 D26 -1.98995 -0.00019 0.00000 -0.00702 -0.00702 -1.99697 D27 0.02448 -0.00014 0.00000 -0.00650 -0.00650 0.01798 D28 -2.07405 -0.00007 0.00000 -0.00742 -0.00742 -2.08147 D29 0.02514 -0.00014 0.00000 -0.00720 -0.00720 0.01794 D30 2.03957 -0.00009 0.00000 -0.00668 -0.00668 2.03289 D31 1.11776 -0.00019 0.00000 0.00361 0.00361 1.12137 D32 -1.64531 -0.00012 0.00000 0.00277 0.00277 -1.64254 D33 -0.61445 -0.00007 0.00000 0.00268 0.00268 -0.61177 D34 2.90566 -0.00001 0.00000 0.00183 0.00183 2.90750 D35 3.06271 -0.00004 0.00000 0.00187 0.00187 3.06458 D36 0.29964 0.00003 0.00000 0.00103 0.00102 0.30066 D37 -1.13129 0.00012 0.00000 0.00360 0.00361 -1.12768 D38 0.61320 -0.00016 0.00000 0.00179 0.00179 0.61498 D39 -3.06653 -0.00020 0.00000 0.00220 0.00220 -3.06433 D40 1.63212 0.00004 0.00000 0.00442 0.00442 1.63655 D41 -2.90658 -0.00024 0.00000 0.00261 0.00260 -2.90398 D42 -0.30312 -0.00028 0.00000 0.00302 0.00302 -0.30010 Item Value Threshold Converged? Maximum Force 0.001261 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.014837 0.001800 NO RMS Displacement 0.004870 0.001200 NO Predicted change in Energy=-6.067110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591945 -1.559492 1.973125 2 6 0 1.397003 -0.903048 1.060222 3 6 0 0.986151 0.268386 0.454197 4 6 0 -0.687837 -0.339548 -0.717461 5 6 0 -0.792311 -1.691532 -0.453877 6 6 0 -1.089317 -2.162941 0.811485 7 1 0 0.907740 -2.501922 2.380066 8 1 0 2.168623 -1.474777 0.572787 9 1 0 -0.303191 -2.369739 -1.133340 10 1 0 -1.763639 -1.600863 1.430786 11 1 0 -1.091641 -3.221520 0.993219 12 1 0 -0.028312 -0.974990 2.627298 13 1 0 1.603223 0.728676 -0.294590 14 1 0 0.379242 0.953240 1.017098 15 1 0 -1.333264 0.343596 -0.197222 16 1 0 -0.385889 -0.013558 -1.695284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382907 0.000000 3 C 2.409083 1.381421 0.000000 4 C 3.219528 2.797186 2.131808 0.000000 5 C 2.797130 2.776203 2.798001 1.381395 0.000000 6 C 2.130774 2.798391 3.216609 2.413219 1.382599 7 H 1.074012 2.130204 3.374867 4.100781 3.402666 8 H 2.110459 1.076970 2.109721 3.333594 3.141361 9 H 3.332851 3.139039 3.338021 2.107743 1.077438 10 H 2.417564 3.257901 3.465424 2.713528 2.122181 11 H 2.560667 3.401934 4.097220 3.375685 2.127098 12 H 1.074385 2.119535 2.701386 3.467877 3.254345 13 H 3.376526 2.130860 1.073930 2.562982 3.409012 14 H 2.696860 2.117428 1.074347 2.412189 3.245170 15 H 3.469666 3.254173 2.410330 1.074202 2.121379 16 H 4.099182 3.400399 2.565591 1.074048 2.126468 6 7 8 9 10 6 C 0.000000 7 H 2.561951 0.000000 8 H 3.338371 2.431277 0.000000 9 H 2.107868 3.718582 3.133958 0.000000 10 H 1.074325 2.974778 4.026753 3.049397 0.000000 11 H 1.074068 2.537458 3.722525 2.422692 1.808196 12 H 2.415395 1.807993 3.049152 4.020359 2.198798 13 H 4.103001 4.251381 2.434589 3.733375 4.442908 14 H 3.451018 3.751685 3.048699 4.016503 3.359542 15 H 2.712881 4.445389 4.020274 3.049517 2.572266 16 H 3.376174 4.947111 3.715486 2.423677 3.766967 11 12 13 14 15 11 H 0.000000 12 H 2.974522 0.000000 13 H 4.952251 3.755238 0.000000 14 H 4.426363 2.544978 1.808061 0.000000 15 H 3.766375 3.379272 2.963228 2.186074 0.000000 16 H 4.244662 4.442626 2.543506 2.979453 1.808111 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 -1.069038 1.202621 0.176168 2 6 0 -1.387483 -0.005100 -0.417494 3 6 0 -1.062756 -1.206446 0.182207 4 6 0 1.069039 -1.204449 0.175220 5 6 0 1.388701 0.004015 -0.412729 6 6 0 1.061721 1.208750 0.181642 7 1 0 -1.274476 2.120758 -0.341829 8 1 0 -1.565931 -0.008021 -1.479574 9 1 0 1.567983 0.007966 -1.475139 10 1 0 1.094003 1.285857 1.252709 11 1 0 1.262975 2.126129 -0.339448 12 1 0 -1.104766 1.275677 1.247471 13 1 0 -1.267828 -2.130585 -0.324981 14 1 0 -1.087289 -1.269232 1.254437 15 1 0 1.098700 -1.286396 1.245881 16 1 0 1.275529 -2.118502 -0.349611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5375798 3.7749261 2.3883960 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 229.0181986990 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000029 -0.000064 0.001866 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602770174 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 0.000386393 -0.000162413 -0.000362827 2 6 -0.000006606 0.000303867 0.000673848 3 6 0.000935942 0.000126793 0.000482132 4 6 -0.000706201 -0.000423136 -0.001011603 5 6 -0.000207352 -0.000227150 0.000025694 6 6 0.000264655 -0.000579286 -0.000456677 7 1 0.000258213 0.000119287 0.000029747 8 1 -0.000562684 0.000252246 0.000082201 9 1 -0.000106133 0.000614319 0.000574714 10 1 0.000274638 0.000264969 0.000042347 11 1 -0.000399796 -0.000005373 -0.000003250 12 1 -0.000194253 -0.000105527 -0.000118387 13 1 0.000202338 -0.000270634 0.000010557 14 1 0.000050804 0.000114205 -0.000102171 15 1 -0.000055085 -0.000148241 0.000146848 16 1 -0.000134873 0.000126075 -0.000013172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011603 RMS 0.000358467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001096243 RMS 0.000224504 Search for a saddle point. Step number 45 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06519 0.00280 0.01209 0.01747 0.02035 Eigenvalues --- 0.02421 0.03808 0.04079 0.05144 0.06096 Eigenvalues --- 0.06209 0.06253 0.06345 0.06437 0.07205 Eigenvalues --- 0.07813 0.08170 0.08257 0.08502 0.08930 Eigenvalues --- 0.09481 0.10340 0.15113 0.15545 0.16603 Eigenvalues --- 0.17929 0.19288 0.30794 0.35189 0.37195 Eigenvalues --- 0.37228 0.37229 0.37232 0.37233 0.37235 Eigenvalues --- 0.37270 0.37290 0.37307 0.37391 0.45250 Eigenvalues --- 0.52579 0.867551000.000001000.000001000.00000 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: R2 R7 D6 D41 D38 1 0.56859 -0.47436 0.16778 -0.16442 -0.15961 D5 A5 R1 A26 D34 1 0.15134 -0.14549 -0.14332 -0.13759 -0.13269 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03215 -0.14332 -0.00007 -0.06519 2 R2 -0.59358 0.56859 -0.00012 0.00280 3 R3 0.00000 -0.00330 -0.00004 0.01209 4 R4 0.00000 -0.00352 -0.00020 0.01747 5 R5 -0.03200 0.10820 -0.00004 0.02035 6 R6 0.00000 -0.03088 0.00008 0.02421 7 R7 0.59327 -0.47436 0.00011 0.03808 8 R8 0.00000 0.00379 0.00002 0.04079 9 R9 0.00000 0.00080 0.00002 0.05144 10 R10 -0.03106 0.10554 -0.00005 0.06096 11 R11 0.00000 0.00178 0.00000 0.06209 12 R12 0.00000 0.00372 0.00002 0.06253 13 R13 0.03085 -0.13196 -0.00003 0.06345 14 R14 0.00000 -0.04281 -0.00001 0.06437 15 R15 0.00000 -0.00176 -0.00005 0.07205 16 R16 0.00000 -0.00296 -0.00005 0.07813 17 A1 0.12425 -0.09467 -0.00001 0.08170 18 A2 -0.03355 0.02565 -0.00001 0.08257 19 A3 0.01092 0.04711 0.00000 0.08502 20 A4 0.01340 0.04417 -0.00001 0.08930 21 A5 -0.04787 -0.14549 0.00002 0.09481 22 A6 -0.02727 0.02819 -0.00001 0.10340 23 A7 -0.00043 0.03233 0.00003 0.15113 24 A8 0.00564 -0.00873 -0.00007 0.15545 25 A9 -0.00523 -0.02705 0.00011 0.16603 26 A10 -0.12424 0.08975 0.00026 0.17929 27 A11 0.03379 -0.06774 0.00004 0.19288 28 A12 -0.01155 -0.03410 0.00041 0.30794 29 A13 -0.01321 0.03711 0.00024 0.35189 30 A14 0.04777 0.10531 0.00005 0.37195 31 A15 0.02718 -0.01522 0.00000 0.37228 32 A16 -0.10356 0.08816 -0.00001 0.37229 33 A17 0.04585 0.11522 -0.00001 0.37232 34 A18 -0.02571 0.02761 0.00001 0.37233 35 A19 -0.01424 -0.05926 0.00002 0.37235 36 A20 0.03442 -0.03755 -0.00002 0.37270 37 A21 0.02532 -0.02167 0.00002 0.37290 38 A22 0.00030 0.02205 0.00001 0.37307 39 A23 -0.00506 -0.02490 0.00004 0.37391 40 A24 0.00474 0.00310 -0.00008 0.45250 41 A25 0.10370 -0.09317 0.00017 0.52579 42 A26 -0.04612 -0.13759 -0.00200 0.86755 43 A27 0.02594 0.03470 0.000001000.00000 44 A28 0.01402 0.03017 0.000001000.00000 45 A29 -0.03433 0.04722 0.000001000.00000 46 A30 -0.02549 0.02255 0.000001000.00000 47 D1 0.06004 -0.06207 0.000001000.00000 48 D2 0.06116 -0.04563 0.000001000.00000 49 D3 0.14832 -0.06147 0.000001000.00000 50 D4 0.14944 -0.04503 0.000001000.00000 51 D5 0.03926 0.15134 0.000001000.00000 52 D6 0.04038 0.16778 0.000001000.00000 53 D7 0.00459 0.00702 0.000001000.00000 54 D8 -0.01486 0.03301 0.000001000.00000 55 D9 0.01852 0.03686 0.000001000.00000 56 D10 -0.01375 -0.00218 0.000001000.00000 57 D11 -0.03320 0.02381 0.000001000.00000 58 D12 0.00018 0.02765 0.000001000.00000 59 D13 0.02352 -0.00337 0.000001000.00000 60 D14 0.00407 0.02262 0.000001000.00000 61 D15 0.03745 0.02647 0.000001000.00000 62 D16 0.06002 -0.03422 0.000001000.00000 63 D17 0.14854 -0.11178 0.000001000.00000 64 D18 0.03936 0.13250 0.000001000.00000 65 D19 0.06112 -0.04691 0.000001000.00000 66 D20 0.14965 -0.12446 0.000001000.00000 67 D21 0.04046 0.11981 0.000001000.00000 68 D22 0.00395 -0.00473 0.000001000.00000 69 D23 -0.01493 -0.01795 0.000001000.00000 70 D24 0.01847 -0.01042 0.000001000.00000 71 D25 -0.01419 -0.02775 0.000001000.00000 72 D26 -0.03307 -0.04096 0.000001000.00000 73 D27 0.00034 -0.03343 0.000001000.00000 74 D28 0.02293 -0.01495 0.000001000.00000 75 D29 0.00405 -0.02817 0.000001000.00000 76 D30 0.03746 -0.02064 0.000001000.00000 77 D31 -0.05566 0.03866 0.000001000.00000 78 D32 -0.05657 0.03770 0.000001000.00000 79 D33 -0.04331 -0.13172 0.000001000.00000 80 D34 -0.04421 -0.13269 0.000001000.00000 81 D35 -0.14375 0.11681 0.000001000.00000 82 D36 -0.14465 0.11585 0.000001000.00000 83 D37 -0.05528 0.05036 0.000001000.00000 84 D38 -0.04297 -0.15961 0.000001000.00000 85 D39 -0.14344 0.04979 0.000001000.00000 86 D40 -0.05640 0.04555 0.000001000.00000 87 D41 -0.04409 -0.16442 0.000001000.00000 88 D42 -0.14455 0.04498 0.000001000.00000 RFO step: Lambda0=8.263438706D-08 Lambda=-1.39595513D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00547315 RMS(Int)= 0.00001241 Iteration 2 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61332 -0.00042 0.00000 -0.00117 -0.00117 2.61215 R2 4.02658 0.00023 0.00000 0.00480 0.00480 4.03138 R3 2.02959 -0.00002 0.00000 -0.00014 -0.00014 2.02944 R4 2.03029 -0.00002 0.00000 -0.00004 -0.00004 2.03025 R5 2.61051 -0.00028 0.00000 -0.00068 -0.00068 2.60982 R6 2.03518 -0.00057 0.00000 -0.00024 -0.00024 2.03494 R7 4.02853 0.00110 0.00000 0.00526 0.00526 4.03379 R8 2.02943 -0.00001 0.00000 -0.00008 -0.00008 2.02935 R9 2.03022 -0.00001 0.00000 -0.00011 -0.00011 2.03011 R10 2.61046 -0.00009 0.00000 0.00014 0.00014 2.61060 R11 2.02995 0.00001 0.00000 0.00001 0.00001 2.02996 R12 2.02966 0.00001 0.00000 -0.00004 -0.00004 2.02962 R13 2.61273 -0.00026 0.00000 0.00004 0.00004 2.61277 R14 2.03606 -0.00080 0.00000 -0.00020 -0.00020 2.03586 R15 2.03018 -0.00001 0.00000 -0.00010 -0.00010 2.03008 R16 2.02969 0.00001 0.00000 0.00001 0.00001 2.02970 A1 1.80687 0.00009 0.00000 -0.00062 -0.00063 1.80624 A2 2.08918 -0.00011 0.00000 0.00099 0.00099 2.09017 A3 2.07120 0.00005 0.00000 -0.00034 -0.00034 2.07086 A4 1.76202 0.00018 0.00000 -0.00091 -0.00090 1.76111 A5 1.60130 -0.00022 0.00000 -0.00096 -0.00096 1.60034 A6 2.00031 0.00005 0.00000 0.00062 0.00061 2.00092 A7 2.11646 0.00052 0.00000 0.00082 0.00082 2.11728 A8 2.05316 -0.00027 0.00000 0.00041 0.00041 2.05357 A9 2.05410 -0.00027 0.00000 0.00014 0.00014 2.05424 A10 1.80578 -0.00007 0.00000 0.00021 0.00019 1.80597 A11 2.09259 -0.00013 0.00000 -0.00091 -0.00091 2.09168 A12 2.06999 0.00006 0.00000 0.00098 0.00098 2.07097 A13 1.76217 0.00022 0.00000 0.00058 0.00059 1.76276 A14 1.59696 -0.00009 0.00000 -0.00181 -0.00181 1.59515 A15 2.00060 0.00005 0.00000 0.00047 0.00047 2.00107 A16 1.80659 -0.00021 0.00000 -0.00177 -0.00178 1.80481 A17 1.59507 -0.00001 0.00000 0.00035 0.00035 1.59542 A18 1.76507 0.00021 0.00000 -0.00156 -0.00155 1.76352 A19 2.07666 -0.00003 0.00000 -0.00004 -0.00004 2.07662 A20 2.08522 0.00003 0.00000 0.00106 0.00106 2.08628 A21 2.00073 0.00000 0.00000 0.00054 0.00053 2.00126 A22 2.12301 0.00053 0.00000 0.00099 0.00098 2.12399 A23 2.05037 -0.00030 0.00000 -0.00033 -0.00033 2.05003 A24 2.04885 -0.00024 0.00000 -0.00011 -0.00010 2.04875 A25 1.80584 0.00000 0.00000 -0.00075 -0.00076 1.80507 A26 1.60362 -0.00022 0.00000 -0.00268 -0.00267 1.60095 A27 1.76052 0.00023 0.00000 0.00111 0.00111 1.76163 A28 2.07604 -0.00004 0.00000 0.00094 0.00094 2.07698 A29 2.08445 0.00002 0.00000 0.00000 0.00000 2.08445 A30 2.00066 0.00001 0.00000 0.00024 0.00024 2.00090 D1 1.12936 -0.00016 0.00000 0.00470 0.00470 1.13406 D2 -1.64021 0.00000 0.00000 0.00052 0.00052 -1.63969 D3 3.07086 0.00007 0.00000 0.00360 0.00360 3.07446 D4 0.30128 0.00022 0.00000 -0.00058 -0.00058 0.30071 D5 -0.60952 0.00004 0.00000 0.00633 0.00633 -0.60319 D6 2.90409 0.00019 0.00000 0.00215 0.00215 2.90624 D7 0.00195 -0.00002 0.00000 -0.00841 -0.00842 -0.00647 D8 -2.09920 0.00009 0.00000 -0.00847 -0.00847 -2.10767 D9 2.16770 0.00009 0.00000 -0.00825 -0.00825 2.15945 D10 -2.17006 0.00000 0.00000 -0.00887 -0.00887 -2.17893 D11 2.01197 0.00010 0.00000 -0.00892 -0.00893 2.00305 D12 -0.00431 0.00011 0.00000 -0.00870 -0.00870 -0.01301 D13 2.09754 -0.00002 0.00000 -0.00917 -0.00917 2.08838 D14 -0.00361 0.00008 0.00000 -0.00922 -0.00922 -0.01283 D15 -2.01989 0.00009 0.00000 -0.00900 -0.00900 -2.02889 D16 -1.13553 0.00027 0.00000 0.00351 0.00351 -1.13202 D17 -3.07808 0.00011 0.00000 0.00307 0.00308 -3.07501 D18 0.59715 0.00014 0.00000 0.00181 0.00181 0.59896 D19 1.63386 0.00012 0.00000 0.00774 0.00774 1.64160 D20 -0.30870 -0.00004 0.00000 0.00731 0.00731 -0.30139 D21 -2.91665 -0.00001 0.00000 0.00604 0.00604 -2.91061 D22 0.01140 -0.00004 0.00000 -0.00873 -0.00873 0.00267 D23 2.11081 -0.00010 0.00000 -0.00897 -0.00897 2.10183 D24 -2.15742 -0.00008 0.00000 -0.00853 -0.00853 -2.16595 D25 2.18680 -0.00011 0.00000 -0.00941 -0.00941 2.17740 D26 -1.99697 -0.00018 0.00000 -0.00965 -0.00965 -2.00663 D27 0.01798 -0.00016 0.00000 -0.00921 -0.00921 0.00877 D28 -2.08147 -0.00006 0.00000 -0.00926 -0.00926 -2.09073 D29 0.01794 -0.00012 0.00000 -0.00951 -0.00951 0.00843 D30 2.03289 -0.00010 0.00000 -0.00906 -0.00907 2.02383 D31 1.12137 -0.00020 0.00000 0.00562 0.00561 1.12698 D32 -1.64254 -0.00011 0.00000 0.00402 0.00402 -1.63853 D33 -0.61177 -0.00005 0.00000 0.00628 0.00628 -0.60549 D34 2.90750 0.00004 0.00000 0.00469 0.00469 2.91219 D35 3.06458 -0.00006 0.00000 0.00294 0.00294 3.06751 D36 0.30066 0.00002 0.00000 0.00135 0.00134 0.30201 D37 -1.12768 0.00013 0.00000 0.00247 0.00247 -1.12521 D38 0.61498 -0.00015 0.00000 -0.00086 -0.00086 0.61412 D39 -3.06433 -0.00016 0.00000 0.00161 0.00162 -3.06271 D40 1.63655 0.00003 0.00000 0.00401 0.00401 1.64056 D41 -2.90398 -0.00025 0.00000 0.00069 0.00068 -2.90329 D42 -0.30010 -0.00026 0.00000 0.00316 0.00316 -0.29694 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.015347 0.001800 NO RMS Displacement 0.005474 0.001200 NO Predicted change in Energy=-6.977391D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590480 -1.556399 1.974611 2 6 0 1.396901 -0.903889 1.061024 3 6 0 0.989939 0.266998 0.452150 4 6 0 -0.691632 -0.337870 -0.715297 5 6 0 -0.792620 -1.690758 -0.454606 6 6 0 -1.088834 -2.166915 0.809185 7 1 0 0.904663 -2.497101 2.386563 8 1 0 2.169924 -1.476958 0.577680 9 1 0 -0.302615 -2.365943 -1.136269 10 1 0 -1.764280 -1.608985 1.430913 11 1 0 -1.086730 -3.225991 0.988034 12 1 0 -0.032878 -0.969092 2.623263 13 1 0 1.608138 0.721515 -0.299167 14 1 0 0.386021 0.956293 1.012733 15 1 0 -1.335085 0.342943 -0.189575 16 1 0 -0.392867 -0.007882 -1.692733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382289 0.000000 3 C 2.408782 1.381059 0.000000 4 C 3.219352 2.799583 2.134591 0.000000 5 C 2.798591 2.776742 2.798666 1.381472 0.000000 6 C 2.133317 2.799560 3.220668 2.413964 1.382620 7 H 1.073935 2.130182 3.374829 4.102679 3.406347 8 H 2.110064 1.076845 2.109386 3.340332 3.144518 9 H 3.336248 3.139116 3.335588 2.107518 1.077332 10 H 2.417285 3.259915 3.473185 2.715239 2.122732 11 H 2.563963 3.400869 4.098866 3.376194 2.127123 12 H 1.074363 2.118752 2.699593 3.460980 3.251351 13 H 3.375587 2.129949 1.073887 2.566009 3.406884 14 H 2.698265 2.117662 1.074290 2.412940 3.247946 15 H 3.463956 3.253050 2.413154 1.074207 2.121426 16 H 4.100523 3.404303 2.566756 1.074027 2.127165 6 7 8 9 10 6 C 0.000000 7 H 2.563430 0.000000 8 H 3.339033 2.431797 0.000000 9 H 2.107735 3.726268 3.137095 0.000000 10 H 1.074271 2.970737 4.027829 3.049569 0.000000 11 H 1.074073 2.540238 3.719315 2.422227 1.808294 12 H 2.416754 1.808265 3.048718 4.019705 2.197479 13 H 4.104282 4.250590 2.432643 3.726139 4.449451 14 H 3.459922 3.752644 3.048327 4.016177 3.373325 15 H 2.712480 4.440586 4.023159 3.049637 2.572977 16 H 3.377186 4.951813 3.725703 2.424510 3.768483 11 12 13 14 15 11 H 0.000000 12 H 2.979626 0.000000 13 H 4.949950 3.753889 0.000000 14 H 4.434085 2.544876 1.808251 0.000000 15 H 3.766395 3.365892 2.969493 2.187223 0.000000 16 H 4.245490 4.436366 2.545205 2.975878 1.808407 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 -1.064267 1.206206 0.180162 2 6 0 -1.387931 0.002318 -0.417013 3 6 0 -1.069763 -1.202569 0.178252 4 6 0 1.064819 -1.208585 0.179137 5 6 0 1.388803 -0.003227 -0.412988 6 6 0 1.069048 1.205375 0.177498 7 1 0 -1.267706 2.127442 -0.332940 8 1 0 -1.569717 0.003686 -1.478403 9 1 0 1.567368 -0.003794 -1.475418 10 1 0 1.102799 1.287080 1.248126 11 1 0 1.272475 2.119720 -0.348071 12 1 0 -1.094639 1.274199 1.251941 13 1 0 -1.277031 -2.123138 -0.334414 14 1 0 -1.096565 -1.270675 1.250046 15 1 0 1.090605 -1.285867 1.250251 16 1 0 1.268163 -2.125762 -0.341411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372088 3.7701389 2.3862402 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 228.9672768263 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000028 -0.000128 0.002260 Ang= -0.26 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602779198 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 0.000101522 -0.000326138 -0.000206864 2 6 0.000381939 0.000282809 0.000715796 3 6 0.000667647 0.000324127 0.000211920 4 6 -0.000478747 -0.000628358 -0.000728729 5 6 -0.000323248 -0.000061796 0.000014094 6 6 0.000463329 -0.000345105 -0.000425891 7 1 0.000263220 0.000087068 0.000025860 8 1 -0.000602334 0.000124173 -0.000037887 9 1 -0.000095031 0.000558342 0.000516307 10 1 0.000203609 0.000260315 -0.000033027 11 1 -0.000391258 0.000016085 -0.000006506 12 1 -0.000173481 -0.000145245 -0.000046893 13 1 0.000198205 -0.000154551 0.000034171 14 1 -0.000003500 0.000092345 -0.000118920 15 1 -0.000079437 -0.000151314 0.000089949 16 1 -0.000132435 0.000067242 -0.000003380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728729 RMS 0.000315574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000912304 RMS 0.000196583 Search for a saddle point. Step number 46 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06624 0.00285 0.01181 0.01737 0.02056 Eigenvalues --- 0.02427 0.03737 0.04086 0.05137 0.06085 Eigenvalues --- 0.06210 0.06249 0.06342 0.06426 0.07208 Eigenvalues --- 0.07807 0.08187 0.08256 0.08499 0.08929 Eigenvalues --- 0.09465 0.10386 0.15130 0.15539 0.16585 Eigenvalues --- 0.17826 0.19273 0.30357 0.35212 0.37197 Eigenvalues --- 0.37228 0.37230 0.37232 0.37233 0.37235 Eigenvalues --- 0.37271 0.37290 0.37308 0.37396 0.45271 Eigenvalues --- 0.52586 0.802531000.000001000.000001000.00000 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: R2 R7 D6 D41 D38 1 0.55843 -0.48890 0.16745 -0.16143 -0.15383 D5 R1 A5 D33 D34 1 0.14403 -0.14288 -0.14145 -0.13790 -0.13592 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03208 -0.14288 -0.00012 -0.06624 2 R2 -0.59353 0.55843 -0.00005 0.00285 3 R3 0.00000 -0.00315 -0.00007 0.01181 4 R4 0.00000 -0.00356 0.00016 0.01737 5 R5 -0.03213 0.10852 -0.00004 0.02056 6 R6 0.00000 -0.02947 -0.00003 0.02427 7 R7 0.59331 -0.48890 0.00008 0.03737 8 R8 0.00000 0.00388 0.00001 0.04086 9 R9 0.00000 0.00091 0.00002 0.05137 10 R10 -0.03094 0.10625 -0.00006 0.06085 11 R11 0.00000 0.00187 0.00001 0.06210 12 R12 0.00000 0.00388 -0.00002 0.06249 13 R13 0.03096 -0.13147 -0.00002 0.06342 14 R14 0.00000 -0.04102 -0.00004 0.06426 15 R15 0.00000 -0.00177 0.00001 0.07208 16 R16 0.00000 -0.00276 0.00002 0.07807 17 A1 0.12433 -0.09440 -0.00004 0.08187 18 A2 -0.03364 0.02474 -0.00003 0.08256 19 A3 0.01122 0.04646 0.00004 0.08499 20 A4 0.01341 0.04375 0.00002 0.08929 21 A5 -0.04794 -0.14145 0.00004 0.09465 22 A6 -0.02725 0.02729 0.00004 0.10386 23 A7 0.00010 0.02945 0.00000 0.15130 24 A8 0.00534 -0.00823 -0.00010 0.15539 25 A9 -0.00545 -0.02695 0.00013 0.16585 26 A10 -0.12424 0.09024 0.00025 0.17826 27 A11 0.03367 -0.06654 0.00006 0.19273 28 A12 -0.01154 -0.03545 0.00038 0.30357 29 A13 -0.01326 0.03698 -0.00034 0.35212 30 A14 0.04781 0.10763 -0.00007 0.37197 31 A15 0.02716 -0.01625 -0.00002 0.37228 32 A16 -0.10358 0.09120 0.00002 0.37230 33 A17 0.04594 0.11563 -0.00002 0.37232 34 A18 -0.02577 0.02807 -0.00002 0.37233 35 A19 -0.01446 -0.05963 -0.00004 0.37235 36 A20 0.03435 -0.03749 0.00001 0.37271 37 A21 0.02530 -0.02272 0.00000 0.37290 38 A22 -0.00018 0.01841 -0.00001 0.37308 39 A23 -0.00479 -0.02332 -0.00004 0.37396 40 A24 0.00495 0.00408 -0.00008 0.45271 41 A25 0.10364 -0.09171 0.00025 0.52586 42 A26 -0.04605 -0.13310 -0.00170 0.80253 43 A27 0.02590 0.03257 0.000001000.00000 44 A28 0.01403 0.02959 0.000001000.00000 45 A29 -0.03416 0.04596 0.000001000.00000 46 A30 -0.02543 0.02204 0.000001000.00000 47 D1 0.05992 -0.06451 0.000001000.00000 48 D2 0.06106 -0.04109 0.000001000.00000 49 D3 0.14833 -0.06474 0.000001000.00000 50 D4 0.14947 -0.04132 0.000001000.00000 51 D5 0.03921 0.14403 0.000001000.00000 52 D6 0.04035 0.16745 0.000001000.00000 53 D7 0.00418 0.01254 0.000001000.00000 54 D8 -0.01502 0.03690 0.000001000.00000 55 D9 0.01834 0.04059 0.000001000.00000 56 D10 -0.01393 0.00434 0.000001000.00000 57 D11 -0.03314 0.02870 0.000001000.00000 58 D12 0.00022 0.03239 0.000001000.00000 59 D13 0.02326 0.00307 0.000001000.00000 60 D14 0.00406 0.02743 0.000001000.00000 61 D15 0.03742 0.03112 0.000001000.00000 62 D16 0.06005 -0.03682 0.000001000.00000 63 D17 0.14855 -0.11502 0.000001000.00000 64 D18 0.03938 0.13262 0.000001000.00000 65 D19 0.06109 -0.05647 0.000001000.00000 66 D20 0.14960 -0.13466 0.000001000.00000 67 D21 0.04042 0.11298 0.000001000.00000 68 D22 0.00435 -0.00040 0.000001000.00000 69 D23 -0.01474 -0.01365 0.000001000.00000 70 D24 0.01859 -0.00723 0.000001000.00000 71 D25 -0.01400 -0.02191 0.000001000.00000 72 D26 -0.03308 -0.03516 0.000001000.00000 73 D27 0.00025 -0.02874 0.000001000.00000 74 D28 0.02312 -0.00975 0.000001000.00000 75 D29 0.00403 -0.02299 0.000001000.00000 76 D30 0.03736 -0.01657 0.000001000.00000 77 D31 -0.05549 0.03469 0.000001000.00000 78 D32 -0.05647 0.03667 0.000001000.00000 79 D33 -0.04322 -0.13790 0.000001000.00000 80 D34 -0.04419 -0.13592 0.000001000.00000 81 D35 -0.14372 0.11562 0.000001000.00000 82 D36 -0.14469 0.11760 0.000001000.00000 83 D37 -0.05542 0.05014 0.000001000.00000 84 D38 -0.04310 -0.15383 0.000001000.00000 85 D39 -0.14358 0.05182 0.000001000.00000 86 D40 -0.05644 0.04254 0.000001000.00000 87 D41 -0.04412 -0.16143 0.000001000.00000 88 D42 -0.14459 0.04423 0.000001000.00000 RFO step: Lambda0=2.156556358D-07 Lambda=-8.27124820D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00228923 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61215 -0.00010 0.00000 -0.00015 -0.00015 2.61200 R2 4.03138 0.00014 0.00000 0.00536 0.00536 4.03675 R3 2.02944 0.00001 0.00000 -0.00003 -0.00003 2.02941 R4 2.03025 -0.00001 0.00000 -0.00002 -0.00002 2.03023 R5 2.60982 0.00008 0.00000 0.00073 0.00073 2.61055 R6 2.03494 -0.00048 0.00000 -0.00019 -0.00019 2.03475 R7 4.03379 0.00091 0.00000 0.00447 0.00447 4.03826 R8 2.02935 0.00002 0.00000 0.00003 0.00003 2.02938 R9 2.03011 0.00000 0.00000 -0.00006 -0.00006 2.03005 R10 2.61060 -0.00037 0.00000 -0.00083 -0.00083 2.60978 R11 2.02996 0.00000 0.00000 -0.00006 -0.00006 2.02990 R12 2.02962 -0.00001 0.00000 -0.00012 -0.00012 2.02950 R13 2.61277 -0.00037 0.00000 -0.00087 -0.00087 2.61190 R14 2.03586 -0.00072 0.00000 -0.00035 -0.00035 2.03551 R15 2.03008 -0.00001 0.00000 -0.00007 -0.00007 2.03001 R16 2.02970 -0.00002 0.00000 -0.00011 -0.00011 2.02959 A1 1.80624 -0.00001 0.00000 -0.00093 -0.00093 1.80531 A2 2.09017 -0.00009 0.00000 0.00067 0.00066 2.09084 A3 2.07086 0.00006 0.00000 0.00030 0.00030 2.07116 A4 1.76111 0.00021 0.00000 -0.00008 -0.00008 1.76103 A5 1.60034 -0.00017 0.00000 -0.00154 -0.00154 1.59880 A6 2.00092 0.00002 0.00000 0.00032 0.00032 2.00124 A7 2.11728 0.00043 0.00000 0.00112 0.00112 2.11840 A8 2.05357 -0.00025 0.00000 -0.00021 -0.00021 2.05337 A9 2.05424 -0.00023 0.00000 -0.00016 -0.00017 2.05408 A10 1.80597 -0.00016 0.00000 -0.00042 -0.00042 1.80556 A11 2.09168 -0.00009 0.00000 -0.00041 -0.00041 2.09127 A12 2.07097 0.00007 0.00000 0.00102 0.00102 2.07200 A13 1.76276 0.00024 0.00000 -0.00009 -0.00009 1.76267 A14 1.59515 -0.00006 0.00000 -0.00125 -0.00125 1.59390 A15 2.00107 0.00002 0.00000 0.00031 0.00031 2.00138 A16 1.80481 -0.00007 0.00000 -0.00081 -0.00081 1.80400 A17 1.59542 -0.00002 0.00000 0.00015 0.00015 1.59557 A18 1.76352 0.00016 0.00000 -0.00077 -0.00077 1.76275 A19 2.07662 -0.00005 0.00000 -0.00021 -0.00021 2.07641 A20 2.08628 0.00000 0.00000 0.00035 0.00035 2.08663 A21 2.00126 0.00002 0.00000 0.00062 0.00062 2.00188 A22 2.12399 0.00046 0.00000 0.00048 0.00048 2.12447 A23 2.05003 -0.00026 0.00000 -0.00017 -0.00017 2.04986 A24 2.04875 -0.00020 0.00000 0.00012 0.00012 2.04887 A25 1.80507 0.00011 0.00000 -0.00057 -0.00057 1.80450 A26 1.60095 -0.00017 0.00000 -0.00167 -0.00167 1.59927 A27 1.76163 0.00016 0.00000 0.00058 0.00058 1.76221 A28 2.07698 -0.00006 0.00000 0.00019 0.00019 2.07717 A29 2.08445 -0.00002 0.00000 0.00026 0.00026 2.08471 A30 2.00090 0.00003 0.00000 0.00039 0.00039 2.00129 D1 1.13406 -0.00019 0.00000 0.00141 0.00140 1.13547 D2 -1.63969 0.00002 0.00000 -0.00083 -0.00083 -1.64052 D3 3.07446 0.00002 0.00000 0.00096 0.00096 3.07542 D4 0.30071 0.00023 0.00000 -0.00127 -0.00127 0.29943 D5 -0.60319 0.00000 0.00000 0.00369 0.00369 -0.59950 D6 2.90624 0.00021 0.00000 0.00145 0.00145 2.90770 D7 -0.00647 0.00001 0.00000 -0.00243 -0.00243 -0.00889 D8 -2.10767 0.00010 0.00000 -0.00203 -0.00203 -2.10970 D9 2.15945 0.00009 0.00000 -0.00212 -0.00212 2.15733 D10 -2.17893 0.00003 0.00000 -0.00276 -0.00276 -2.18169 D11 2.00305 0.00012 0.00000 -0.00236 -0.00236 2.00069 D12 -0.01301 0.00011 0.00000 -0.00245 -0.00245 -0.01546 D13 2.08838 0.00002 0.00000 -0.00273 -0.00273 2.08565 D14 -0.01283 0.00012 0.00000 -0.00233 -0.00233 -0.01516 D15 -2.02889 0.00011 0.00000 -0.00242 -0.00242 -2.03131 D16 -1.13202 0.00025 0.00000 0.00147 0.00147 -1.13055 D17 -3.07501 0.00011 0.00000 0.00207 0.00207 -3.07293 D18 0.59896 0.00011 0.00000 0.00008 0.00007 0.59904 D19 1.64160 0.00004 0.00000 0.00370 0.00370 1.64529 D20 -0.30139 -0.00010 0.00000 0.00430 0.00430 -0.29709 D21 -2.91061 -0.00011 0.00000 0.00230 0.00230 -2.90831 D22 0.00267 -0.00001 0.00000 -0.00394 -0.00394 -0.00127 D23 2.10183 -0.00008 0.00000 -0.00425 -0.00425 2.09758 D24 -2.16595 -0.00005 0.00000 -0.00367 -0.00367 -2.16963 D25 2.17740 -0.00007 0.00000 -0.00459 -0.00459 2.17280 D26 -2.00663 -0.00015 0.00000 -0.00491 -0.00491 -2.01153 D27 0.00877 -0.00011 0.00000 -0.00433 -0.00433 0.00444 D28 -2.09073 -0.00004 0.00000 -0.00457 -0.00457 -2.09530 D29 0.00843 -0.00011 0.00000 -0.00488 -0.00488 0.00355 D30 2.02383 -0.00008 0.00000 -0.00431 -0.00431 2.01952 D31 1.12698 -0.00018 0.00000 0.00349 0.00349 1.13047 D32 -1.63853 -0.00010 0.00000 0.00219 0.00219 -1.63634 D33 -0.60549 -0.00009 0.00000 0.00388 0.00388 -0.60161 D34 2.91219 -0.00002 0.00000 0.00257 0.00257 2.91476 D35 3.06751 -0.00003 0.00000 0.00214 0.00213 3.06965 D36 0.30201 0.00005 0.00000 0.00083 0.00083 0.30284 D37 -1.12521 0.00008 0.00000 -0.00049 -0.00049 -1.12570 D38 0.61412 -0.00008 0.00000 -0.00277 -0.00277 0.61135 D39 -3.06271 -0.00018 0.00000 -0.00093 -0.00093 -3.06365 D40 1.64056 -0.00001 0.00000 0.00075 0.00076 1.64131 D41 -2.90329 -0.00017 0.00000 -0.00152 -0.00152 -2.90482 D42 -0.29694 -0.00027 0.00000 0.00031 0.00031 -0.29663 Item Value Threshold Converged? Maximum Force 0.000912 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.006718 0.001800 NO RMS Displacement 0.002290 0.001200 NO Predicted change in Energy=-4.030168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590769 -1.555571 1.975959 2 6 0 1.397221 -0.904061 1.061807 3 6 0 0.991928 0.267079 0.451434 4 6 0 -0.693745 -0.337606 -0.714516 5 6 0 -0.792644 -1.690405 -0.454885 6 6 0 -1.089306 -2.168345 0.807623 7 1 0 0.904374 -2.495792 2.389407 8 1 0 2.171005 -1.477440 0.580279 9 1 0 -0.301773 -2.364099 -1.137106 10 1 0 -1.764433 -1.611162 1.430306 11 1 0 -1.086371 -3.227547 0.985349 12 1 0 -0.034736 -0.967959 2.622245 13 1 0 1.610360 0.718629 -0.301501 14 1 0 0.388841 0.958470 1.010268 15 1 0 -1.336543 0.341880 -0.186346 16 1 0 -0.396422 -0.006108 -1.691813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382209 0.000000 3 C 2.409804 1.381443 0.000000 4 C 3.220570 2.801487 2.136956 0.000000 5 C 2.800181 2.777445 2.799617 1.381034 0.000000 6 C 2.136154 2.801043 3.223306 2.413500 1.382159 7 H 1.073919 2.130499 3.375923 4.104398 3.408594 8 H 2.109780 1.076743 2.109543 3.344026 3.146448 9 H 3.337891 3.139029 3.334699 2.106869 1.077146 10 H 2.418224 3.260650 3.476134 2.714512 2.122404 11 H 2.567024 3.401862 4.100830 3.375716 2.126818 12 H 1.074352 2.118856 2.700330 3.459135 3.250397 13 H 3.376148 2.130061 1.073902 2.568095 3.406083 14 H 2.700692 2.118610 1.074259 2.413853 3.249480 15 H 3.462717 3.253263 2.415396 1.074176 2.120877 16 H 4.102186 3.406743 2.568201 1.073965 2.126931 6 7 8 9 10 6 C 0.000000 7 H 2.565935 0.000000 8 H 3.340459 2.431941 0.000000 9 H 2.107249 3.729400 3.138503 0.000000 10 H 1.074236 2.970686 4.028412 3.049244 0.000000 11 H 1.074013 2.543602 3.719873 2.421973 1.808440 12 H 2.417829 1.808429 3.048687 4.019109 2.196880 13 H 4.105238 4.251106 2.431991 3.722593 4.451552 14 H 3.464529 3.754960 3.048714 4.015922 3.378762 15 H 2.711149 4.439436 4.024989 3.049101 2.571191 16 H 3.376764 4.954488 3.730805 2.424207 3.767662 11 12 13 14 15 11 H 0.000000 12 H 2.981795 0.000000 13 H 4.949813 3.754892 0.000000 14 H 4.438425 2.547355 1.808416 0.000000 15 H 3.765138 3.361333 2.973119 2.188383 0.000000 16 H 4.245102 4.434757 2.546642 2.974608 1.808688 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 -1.064232 1.207361 0.181656 2 6 0 -1.388664 0.004246 -0.416476 3 6 0 -1.072053 -1.202426 0.176892 4 6 0 1.064889 -1.209023 0.180505 5 6 0 1.388763 -0.004991 -0.413352 6 6 0 1.071913 1.204462 0.175878 7 1 0 -1.267431 2.129527 -0.329834 8 1 0 -1.572265 0.007170 -1.477446 9 1 0 1.566205 -0.007231 -1.475779 10 1 0 1.105505 1.287132 1.246402 11 1 0 1.276057 2.117919 -0.350833 12 1 0 -1.091323 1.273882 1.253603 13 1 0 -1.278814 -2.121554 -0.338588 14 1 0 -1.098903 -1.273456 1.248464 15 1 0 1.089451 -1.284004 1.251779 16 1 0 1.267822 -2.127157 -0.338388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366119 3.7653358 2.3840727 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 228.9130122098 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000132 0.000490 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602784996 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.000046249 -0.000158118 -0.000380214 2 6 0.000274661 0.000498452 0.000761130 3 6 0.000467595 -0.000082484 0.000164886 4 6 -0.000230867 -0.000246595 -0.000633078 5 6 -0.000297497 -0.000283047 -0.000056692 6 6 0.000436731 -0.000351382 -0.000174357 7 1 0.000274428 0.000092171 -0.000012945 8 1 -0.000591659 0.000069274 -0.000123306 9 1 -0.000085369 0.000441736 0.000411914 10 1 0.000165056 0.000228324 -0.000036097 11 1 -0.000340616 -0.000005044 0.000044233 12 1 -0.000134194 -0.000146100 -0.000024869 13 1 0.000212433 -0.000120182 0.000101971 14 1 0.000008432 0.000055091 -0.000078987 15 1 -0.000089581 -0.000097203 0.000049014 16 1 -0.000115801 0.000105107 -0.000012604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761130 RMS 0.000271856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676869 RMS 0.000160891 Search for a saddle point. Step number 47 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06679 0.00288 0.01104 0.01723 0.02059 Eigenvalues --- 0.02648 0.03646 0.04103 0.05132 0.06072 Eigenvalues --- 0.06212 0.06260 0.06343 0.06417 0.07215 Eigenvalues --- 0.07811 0.08205 0.08256 0.08504 0.08928 Eigenvalues --- 0.09452 0.10434 0.15142 0.15531 0.16557 Eigenvalues --- 0.17737 0.19263 0.29927 0.35338 0.37201 Eigenvalues --- 0.37228 0.37230 0.37232 0.37234 0.37237 Eigenvalues --- 0.37271 0.37291 0.37309 0.37400 0.45297 Eigenvalues --- 0.52522 0.754191000.000001000.000001000.00000 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: R2 R7 D6 D41 D20 1 0.54186 -0.50713 0.16618 -0.15536 -0.14883 D33 D38 R1 D34 A5 1 -0.14824 -0.14304 -0.14258 -0.14132 -0.13659 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03208 -0.14258 -0.00008 -0.06679 2 R2 -0.59353 0.54186 -0.00007 0.00288 3 R3 0.00000 -0.00294 -0.00010 0.01104 4 R4 0.00000 -0.00359 0.00017 0.01723 5 R5 -0.03221 0.10815 -0.00005 0.02059 6 R6 0.00000 -0.02868 0.00003 0.02648 7 R7 0.59332 -0.50713 0.00006 0.03646 8 R8 0.00000 0.00400 0.00001 0.04103 9 R9 0.00000 0.00106 0.00001 0.05132 10 R10 -0.03089 0.10774 -0.00004 0.06072 11 R11 0.00000 0.00207 0.00001 0.06212 12 R12 0.00000 0.00418 0.00003 0.06260 13 R13 0.03100 -0.13042 -0.00001 0.06343 14 R14 0.00000 -0.03997 -0.00001 0.06417 15 R15 0.00000 -0.00174 -0.00001 0.07215 16 R16 0.00000 -0.00240 -0.00003 0.07811 17 A1 0.12435 -0.09240 0.00001 0.08205 18 A2 -0.03365 0.02273 0.00000 0.08256 19 A3 0.01147 0.04540 0.00000 0.08504 20 A4 0.01344 0.04431 0.00001 0.08928 21 A5 -0.04802 -0.13659 0.00002 0.09452 22 A6 -0.02721 0.02616 0.00003 0.10434 23 A7 0.00029 0.02673 0.00003 0.15142 24 A8 0.00523 -0.00831 -0.00006 0.15531 25 A9 -0.00553 -0.02727 0.00012 0.16557 26 A10 -0.12422 0.09218 0.00021 0.17737 27 A11 0.03356 -0.06571 0.00003 0.19263 28 A12 -0.01161 -0.03785 0.00038 0.29927 29 A13 -0.01333 0.03916 0.00024 0.35338 30 A14 0.04788 0.11041 0.00002 0.37201 31 A15 0.02713 -0.01789 -0.00001 0.37228 32 A16 -0.10358 0.09488 -0.00001 0.37230 33 A17 0.04594 0.11637 0.00000 0.37232 34 A18 -0.02579 0.03054 -0.00001 0.37234 35 A19 -0.01453 -0.06048 0.00003 0.37237 36 A20 0.03429 -0.03770 -0.00001 0.37271 37 A21 0.02530 -0.02495 0.00003 0.37291 38 A22 -0.00034 0.01544 0.00000 0.37309 39 A23 -0.00468 -0.02224 0.00002 0.37400 40 A24 0.00501 0.00430 -0.00007 0.45297 41 A25 0.10363 -0.08884 0.00024 0.52522 42 A26 -0.04601 -0.12825 -0.00137 0.75419 43 A27 0.02585 0.03130 0.000001000.00000 44 A28 0.01408 0.02887 0.000001000.00000 45 A29 -0.03408 0.04403 0.000001000.00000 46 A30 -0.02539 0.02112 0.000001000.00000 47 D1 0.05981 -0.06888 0.000001000.00000 48 D2 0.06096 -0.03576 0.000001000.00000 49 D3 0.14834 -0.06802 0.000001000.00000 50 D4 0.14949 -0.03489 0.000001000.00000 51 D5 0.03917 0.13306 0.000001000.00000 52 D6 0.04031 0.16618 0.000001000.00000 53 D7 0.00402 0.01675 0.000001000.00000 54 D8 -0.01507 0.03951 0.000001000.00000 55 D9 0.01828 0.04323 0.000001000.00000 56 D10 -0.01402 0.00974 0.000001000.00000 57 D11 -0.03311 0.03250 0.000001000.00000 58 D12 0.00024 0.03622 0.000001000.00000 59 D13 0.02312 0.00843 0.000001000.00000 60 D14 0.00404 0.03118 0.000001000.00000 61 D15 0.03738 0.03491 0.000001000.00000 62 D16 0.06003 -0.03686 0.000001000.00000 63 D17 0.14856 -0.11950 0.000001000.00000 64 D18 0.03936 0.13638 0.000001000.00000 65 D19 0.06105 -0.06618 0.000001000.00000 66 D20 0.14958 -0.14883 0.000001000.00000 67 D21 0.04038 0.10706 0.000001000.00000 68 D22 0.00448 0.00465 0.000001000.00000 69 D23 -0.01468 -0.00878 0.000001000.00000 70 D24 0.01861 -0.00427 0.000001000.00000 71 D25 -0.01391 -0.01432 0.000001000.00000 72 D26 -0.03307 -0.02775 0.000001000.00000 73 D27 0.00022 -0.02324 0.000001000.00000 74 D28 0.02316 -0.00307 0.000001000.00000 75 D29 0.00401 -0.01650 0.000001000.00000 76 D30 0.03730 -0.01199 0.000001000.00000 77 D31 -0.05544 0.02712 0.000001000.00000 78 D32 -0.05644 0.03403 0.000001000.00000 79 D33 -0.04320 -0.14824 0.000001000.00000 80 D34 -0.04420 -0.14132 0.000001000.00000 81 D35 -0.14373 0.11361 0.000001000.00000 82 D36 -0.14473 0.12052 0.000001000.00000 83 D37 -0.05547 0.05361 0.000001000.00000 84 D38 -0.04316 -0.14304 0.000001000.00000 85 D39 -0.14364 0.05583 0.000001000.00000 86 D40 -0.05645 0.04129 0.000001000.00000 87 D41 -0.04414 -0.15536 0.000001000.00000 88 D42 -0.14462 0.04350 0.000001000.00000 RFO step: Lambda0=9.140250447D-08 Lambda=-8.20958255D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00319930 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61200 -0.00028 0.00000 -0.00113 -0.00112 2.61087 R2 4.03675 0.00004 0.00000 0.00553 0.00553 4.04227 R3 2.02941 -0.00001 0.00000 -0.00010 -0.00010 2.02931 R4 2.03023 -0.00002 0.00000 -0.00009 -0.00009 2.03014 R5 2.61055 -0.00024 0.00000 -0.00077 -0.00077 2.60978 R6 2.03475 -0.00041 0.00000 -0.00023 -0.00023 2.03451 R7 4.03826 0.00068 0.00000 0.00533 0.00533 4.04359 R8 2.02938 0.00000 0.00000 -0.00005 -0.00005 2.02933 R9 2.03005 -0.00001 0.00000 -0.00013 -0.00013 2.02992 R10 2.60978 0.00000 0.00000 0.00059 0.00059 2.61036 R11 2.02990 0.00002 0.00000 0.00004 0.00004 2.02993 R12 2.02950 0.00001 0.00000 -0.00004 -0.00004 2.02946 R13 2.61190 -0.00015 0.00000 -0.00015 -0.00015 2.61175 R14 2.03551 -0.00058 0.00000 -0.00031 -0.00031 2.03520 R15 2.03001 -0.00001 0.00000 -0.00007 -0.00007 2.02994 R16 2.02959 0.00001 0.00000 -0.00002 -0.00002 2.02957 A1 1.80531 0.00007 0.00000 -0.00075 -0.00075 1.80456 A2 2.09084 -0.00011 0.00000 -0.00002 -0.00002 2.09082 A3 2.07116 0.00004 0.00000 0.00051 0.00051 2.07167 A4 1.76103 0.00014 0.00000 0.00006 0.00006 1.76109 A5 1.59880 -0.00014 0.00000 -0.00142 -0.00142 1.59738 A6 2.00124 0.00003 0.00000 0.00060 0.00060 2.00184 A7 2.11840 0.00039 0.00000 0.00181 0.00181 2.12021 A8 2.05337 -0.00021 0.00000 -0.00048 -0.00048 2.05288 A9 2.05408 -0.00023 0.00000 -0.00088 -0.00088 2.05320 A10 1.80556 -0.00004 0.00000 -0.00019 -0.00019 1.80536 A11 2.09127 -0.00011 0.00000 -0.00132 -0.00132 2.08996 A12 2.07200 0.00004 0.00000 0.00134 0.00134 2.07334 A13 1.76267 0.00020 0.00000 0.00055 0.00055 1.76322 A14 1.59390 -0.00006 0.00000 -0.00139 -0.00139 1.59251 A15 2.00138 0.00003 0.00000 0.00057 0.00057 2.00195 A16 1.80400 -0.00014 0.00000 -0.00151 -0.00152 1.80248 A17 1.59557 0.00001 0.00000 -0.00021 -0.00021 1.59536 A18 1.76275 0.00017 0.00000 -0.00106 -0.00106 1.76169 A19 2.07641 -0.00004 0.00000 -0.00050 -0.00050 2.07590 A20 2.08663 0.00003 0.00000 0.00145 0.00144 2.08807 A21 2.00188 -0.00002 0.00000 0.00045 0.00045 2.00233 A22 2.12447 0.00036 0.00000 0.00026 0.00026 2.12473 A23 2.04986 -0.00021 0.00000 0.00004 0.00004 2.04990 A24 2.04887 -0.00017 0.00000 0.00022 0.00022 2.04909 A25 1.80450 0.00001 0.00000 -0.00094 -0.00094 1.80356 A26 1.59927 -0.00013 0.00000 -0.00233 -0.00233 1.59694 A27 1.76221 0.00017 0.00000 0.00093 0.00093 1.76314 A28 2.07717 -0.00003 0.00000 -0.00019 -0.00019 2.07698 A29 2.08471 0.00000 0.00000 0.00097 0.00098 2.08569 A30 2.00129 0.00001 0.00000 0.00036 0.00036 2.00165 D1 1.13547 -0.00014 0.00000 0.00218 0.00218 1.13765 D2 -1.64052 0.00007 0.00000 0.00101 0.00101 -1.63951 D3 3.07542 0.00004 0.00000 0.00172 0.00172 3.07714 D4 0.29943 0.00025 0.00000 0.00055 0.00055 0.29998 D5 -0.59950 -0.00003 0.00000 0.00414 0.00414 -0.59536 D6 2.90770 0.00018 0.00000 0.00297 0.00297 2.91067 D7 -0.00889 0.00003 0.00000 -0.00337 -0.00337 -0.01227 D8 -2.10970 0.00010 0.00000 -0.00233 -0.00233 -2.11204 D9 2.15733 0.00010 0.00000 -0.00228 -0.00228 2.15504 D10 -2.18169 0.00006 0.00000 -0.00308 -0.00308 -2.18477 D11 2.00069 0.00013 0.00000 -0.00204 -0.00204 1.99865 D12 -0.01546 0.00013 0.00000 -0.00199 -0.00199 -0.01745 D13 2.08565 0.00005 0.00000 -0.00338 -0.00338 2.08227 D14 -0.01516 0.00012 0.00000 -0.00234 -0.00234 -0.01750 D15 -2.03131 0.00012 0.00000 -0.00229 -0.00229 -2.03360 D16 -1.13055 0.00019 0.00000 0.00223 0.00223 -1.12831 D17 -3.07293 0.00003 0.00000 0.00231 0.00232 -3.07062 D18 0.59904 0.00011 0.00000 0.00091 0.00091 0.59995 D19 1.64529 -0.00001 0.00000 0.00348 0.00348 1.64878 D20 -0.29709 -0.00017 0.00000 0.00357 0.00357 -0.29353 D21 -2.90831 -0.00009 0.00000 0.00216 0.00216 -2.90615 D22 -0.00127 -0.00001 0.00000 -0.00586 -0.00586 -0.00713 D23 2.09758 -0.00006 0.00000 -0.00670 -0.00670 2.09089 D24 -2.16963 -0.00006 0.00000 -0.00641 -0.00641 -2.17604 D25 2.17280 -0.00006 0.00000 -0.00716 -0.00716 2.16565 D26 -2.01153 -0.00012 0.00000 -0.00799 -0.00799 -2.01952 D27 0.00444 -0.00011 0.00000 -0.00770 -0.00771 -0.00326 D28 -2.09530 -0.00002 0.00000 -0.00682 -0.00682 -2.10213 D29 0.00355 -0.00008 0.00000 -0.00766 -0.00766 -0.00411 D30 2.01952 -0.00007 0.00000 -0.00737 -0.00737 2.01215 D31 1.13047 -0.00019 0.00000 0.00459 0.00459 1.13506 D32 -1.63634 -0.00009 0.00000 0.00300 0.00300 -1.63334 D33 -0.60161 -0.00010 0.00000 0.00591 0.00591 -0.59570 D34 2.91476 -0.00001 0.00000 0.00432 0.00432 2.91908 D35 3.06965 -0.00006 0.00000 0.00290 0.00289 3.07254 D36 0.30284 0.00004 0.00000 0.00131 0.00131 0.30414 D37 -1.12570 0.00011 0.00000 -0.00019 -0.00019 -1.12589 D38 0.61135 -0.00005 0.00000 -0.00360 -0.00360 0.60776 D39 -3.06365 -0.00011 0.00000 -0.00115 -0.00115 -3.06480 D40 1.64131 0.00001 0.00000 0.00136 0.00136 1.64267 D41 -2.90482 -0.00016 0.00000 -0.00205 -0.00205 -2.90687 D42 -0.29663 -0.00021 0.00000 0.00040 0.00040 -0.29623 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.009296 0.001800 NO RMS Displacement 0.003200 0.001200 NO Predicted change in Energy=-4.063504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590510 -1.553931 1.977299 2 6 0 1.396854 -0.903891 1.062906 3 6 0 0.994399 0.266707 0.450547 4 6 0 -0.696430 -0.336891 -0.713669 5 6 0 -0.792342 -1.690512 -0.455548 6 6 0 -1.089597 -2.170831 0.805833 7 1 0 0.904386 -2.493164 2.392640 8 1 0 2.170736 -1.478170 0.582886 9 1 0 -0.300150 -2.362255 -1.138480 10 1 0 -1.764446 -1.614328 1.429362 11 1 0 -1.085514 -3.230127 0.982919 12 1 0 -0.037623 -0.966092 2.620747 13 1 0 1.614211 0.713710 -0.303925 14 1 0 0.392869 0.961337 1.006901 15 1 0 -1.338102 0.340518 -0.181439 16 1 0 -0.401238 -0.002116 -1.690470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381614 0.000000 3 C 2.410150 1.381034 0.000000 4 C 3.221600 2.803487 2.139774 0.000000 5 C 2.801727 2.777958 2.800742 1.381345 0.000000 6 C 2.139079 2.802438 3.226587 2.413877 1.382081 7 H 1.073864 2.129907 3.375902 4.106248 3.411057 8 H 2.108848 1.076619 2.108525 3.347269 3.146945 9 H 3.339871 3.138908 3.333512 2.107036 1.076981 10 H 2.418616 3.260802 3.479598 2.713869 2.122186 11 H 2.570502 3.402928 4.103329 3.376478 2.127334 12 H 1.074305 2.118599 2.700858 3.456623 3.249303 13 H 3.375521 2.128874 1.073874 2.571131 3.405109 14 H 2.703204 2.119009 1.074188 2.415022 3.252043 15 H 3.459571 3.252219 2.417730 1.074195 2.120865 16 H 4.104172 3.409899 2.569829 1.073943 2.128069 6 7 8 9 10 6 C 0.000000 7 H 2.568623 0.000000 8 H 3.340547 2.430856 0.000000 9 H 2.107184 3.733209 3.138469 0.000000 10 H 1.074199 2.970341 4.027495 3.049158 0.000000 11 H 1.074004 2.547573 3.719212 2.422876 1.808609 12 H 2.419082 1.808691 3.048270 4.018703 2.195798 13 H 4.106424 4.249630 2.429093 3.717905 4.454141 14 H 3.471111 3.757060 3.048245 4.016118 3.386228 15 H 2.709858 4.436709 4.025390 3.049303 2.568632 16 H 3.377676 4.958000 3.736568 2.425937 3.767083 11 12 13 14 15 11 H 0.000000 12 H 2.984361 0.000000 13 H 4.949579 3.755528 0.000000 14 H 4.444610 2.550452 1.808663 0.000000 15 H 3.764177 3.354209 2.978327 2.189482 0.000000 16 H 4.246798 4.432613 2.548912 2.972316 1.808947 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 -1.062244 1.209639 0.183680 2 6 0 -1.389106 0.008404 -0.415532 3 6 0 -1.076542 -1.200452 0.174573 4 6 0 1.063188 -1.211363 0.182769 5 6 0 1.388798 -0.008894 -0.414024 6 6 0 1.076799 1.202459 0.173709 7 1 0 -1.264646 2.132795 -0.326221 8 1 0 -1.573369 0.013556 -1.476253 9 1 0 1.564982 -0.013583 -1.476486 10 1 0 1.110152 1.285909 1.244142 11 1 0 1.282713 2.114944 -0.353978 12 1 0 -1.085585 1.274536 1.255769 13 1 0 -1.284594 -2.116744 -0.345358 14 1 0 -1.104355 -1.275827 1.245752 15 1 0 1.085100 -1.282580 1.254377 16 1 0 1.264243 -2.131761 -0.332787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358746 3.7604228 2.3818079 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 228.8578544086 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000038 -0.000072 0.001268 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602789448 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 -0.000183008 -0.000259334 -0.000204714 2 6 0.000541743 0.000289271 0.000662402 3 6 0.000161633 0.000147503 -0.000123206 4 6 0.000027848 -0.000535470 -0.000242501 5 6 -0.000369109 0.000031651 -0.000077242 6 6 0.000558109 -0.000078898 -0.000164211 7 1 0.000207059 0.000045989 -0.000004424 8 1 -0.000502147 -0.000018615 -0.000150360 9 1 -0.000101956 0.000363250 0.000301765 10 1 0.000087725 0.000166238 -0.000057129 11 1 -0.000259324 0.000020192 0.000017707 12 1 -0.000099614 -0.000141532 0.000034221 13 1 0.000160519 0.000002403 0.000099509 14 1 -0.000011539 0.000052008 -0.000052566 15 1 -0.000120919 -0.000096690 -0.000034857 16 1 -0.000097020 0.000012034 -0.000004395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662402 RMS 0.000233769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464519 RMS 0.000129847 Search for a saddle point. Step number 48 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06690 0.00253 0.01044 0.01716 0.02049 Eigenvalues --- 0.03027 0.03562 0.04131 0.05128 0.06064 Eigenvalues --- 0.06215 0.06257 0.06348 0.06410 0.07237 Eigenvalues --- 0.07821 0.08224 0.08257 0.08506 0.08927 Eigenvalues --- 0.09445 0.10477 0.15151 0.15526 0.16535 Eigenvalues --- 0.17667 0.19254 0.29487 0.35412 0.37203 Eigenvalues --- 0.37228 0.37230 0.37232 0.37234 0.37238 Eigenvalues --- 0.37272 0.37290 0.37309 0.37405 0.45327 Eigenvalues --- 0.52388 0.720911000.000001000.000001000.00000 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 R2 D6 D20 D33 1 0.52548 -0.52335 -0.16366 0.16206 0.15895 D41 D34 R1 D18 A5 1 0.14864 0.14505 0.14200 -0.14091 0.13147 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03209 0.14200 0.00007 -0.06690 2 R2 -0.59349 -0.52335 0.00002 0.00253 3 R3 0.00000 0.00268 0.00006 0.01044 4 R4 0.00000 0.00363 0.00009 0.01716 5 R5 -0.03233 -0.10791 -0.00003 0.02049 6 R6 0.00000 0.02832 0.00002 0.03027 7 R7 0.59336 0.52548 0.00007 0.03562 8 R8 0.00000 -0.00416 0.00001 0.04131 9 R9 0.00000 -0.00122 0.00001 0.05128 10 R10 -0.03078 -0.10868 -0.00003 0.06064 11 R11 0.00000 -0.00226 0.00000 0.06215 12 R12 0.00000 -0.00448 -0.00002 0.06257 13 R13 0.03102 0.12938 0.00001 0.06348 14 R14 0.00000 0.03952 -0.00002 0.06410 15 R15 0.00000 0.00173 0.00002 0.07237 16 R16 0.00000 0.00201 0.00003 0.07821 17 A1 0.12442 0.08996 -0.00005 0.08224 18 A2 -0.03374 -0.02107 -0.00004 0.08257 19 A3 0.01173 -0.04382 0.00003 0.08506 20 A4 0.01354 -0.04456 0.00000 0.08927 21 A5 -0.04815 0.13147 0.00002 0.09445 22 A6 -0.02716 -0.02508 0.00002 0.10477 23 A7 0.00058 -0.02400 -0.00002 0.15151 24 A8 0.00510 0.00860 -0.00010 0.15526 25 A9 -0.00569 0.02712 0.00012 0.16535 26 A10 -0.12426 -0.09444 -0.00018 0.17667 27 A11 0.03351 0.06438 0.00004 0.19254 28 A12 -0.01167 0.04070 0.00025 0.29487 29 A13 -0.01347 -0.04225 -0.00044 0.35412 30 A14 0.04802 -0.11227 -0.00005 0.37203 31 A15 0.02710 0.01997 -0.00001 0.37228 32 A16 -0.10356 -0.09853 0.00002 0.37230 33 A17 0.04593 -0.11750 -0.00001 0.37232 34 A18 -0.02576 -0.03393 0.00001 0.37234 35 A19 -0.01467 0.06133 -0.00007 0.37238 36 A20 0.03419 0.03810 0.00001 0.37272 37 A21 0.02528 0.02727 0.00001 0.37290 38 A22 -0.00059 -0.01312 0.00001 0.37309 39 A23 -0.00451 0.02159 -0.00003 0.37405 40 A24 0.00510 -0.00371 -0.00010 0.45327 41 A25 0.10356 0.08551 0.00023 0.52388 42 A26 -0.04589 0.12272 -0.00103 0.72091 43 A27 0.02575 -0.02987 0.000001000.00000 44 A28 0.01413 -0.02855 0.000001000.00000 45 A29 -0.03396 -0.04104 0.000001000.00000 46 A30 -0.02533 -0.02029 0.000001000.00000 47 D1 0.05969 0.07333 0.000001000.00000 48 D2 0.06085 0.03132 0.000001000.00000 49 D3 0.14831 0.07123 0.000001000.00000 50 D4 0.14947 0.02922 0.000001000.00000 51 D5 0.03910 -0.12165 0.000001000.00000 52 D6 0.04026 -0.16366 0.000001000.00000 53 D7 0.00375 -0.01939 0.000001000.00000 54 D8 -0.01515 -0.03967 0.000001000.00000 55 D9 0.01817 -0.04322 0.000001000.00000 56 D10 -0.01418 -0.01314 0.000001000.00000 57 D11 -0.03308 -0.03342 0.000001000.00000 58 D12 0.00024 -0.03697 0.000001000.00000 59 D13 0.02292 -0.01174 0.000001000.00000 60 D14 0.00402 -0.03201 0.000001000.00000 61 D15 0.03735 -0.03556 0.000001000.00000 62 D16 0.05999 0.03517 0.000001000.00000 63 D17 0.14851 0.12375 0.000001000.00000 64 D18 0.03931 -0.14091 0.000001000.00000 65 D19 0.06098 0.07348 0.000001000.00000 66 D20 0.14950 0.16206 0.000001000.00000 67 D21 0.04031 -0.10259 0.000001000.00000 68 D22 0.00465 -0.00828 0.000001000.00000 69 D23 -0.01459 0.00546 0.000001000.00000 70 D24 0.01864 0.00283 0.000001000.00000 71 D25 -0.01385 0.00702 0.000001000.00000 72 D26 -0.03309 0.02076 0.000001000.00000 73 D27 0.00014 0.01812 0.000001000.00000 74 D28 0.02323 -0.00284 0.000001000.00000 75 D29 0.00399 0.01090 0.000001000.00000 76 D30 0.03721 0.00827 0.000001000.00000 77 D31 -0.05535 -0.01956 0.000001000.00000 78 D32 -0.05638 -0.03345 0.000001000.00000 79 D33 -0.04319 0.15895 0.000001000.00000 80 D34 -0.04422 0.14505 0.000001000.00000 81 D35 -0.14376 -0.11277 0.000001000.00000 82 D36 -0.14480 -0.12667 0.000001000.00000 83 D37 -0.05556 -0.05838 0.000001000.00000 84 D38 -0.04329 0.12961 0.000001000.00000 85 D39 -0.14378 -0.06156 0.000001000.00000 86 D40 -0.05647 -0.03935 0.000001000.00000 87 D41 -0.04420 0.14864 0.000001000.00000 88 D42 -0.14470 -0.04253 0.000001000.00000 RFO step: Lambda0=8.347974939D-08 Lambda=-4.05995731D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131847 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61087 0.00001 0.00000 0.00010 0.00010 2.61097 R2 4.04227 -0.00006 0.00000 0.00290 0.00290 4.04517 R3 2.02931 0.00002 0.00000 0.00001 0.00001 2.02932 R4 2.03014 0.00000 0.00000 -0.00002 -0.00002 2.03012 R5 2.60978 0.00016 0.00000 0.00047 0.00047 2.61024 R6 2.03451 -0.00028 0.00000 -0.00004 -0.00004 2.03448 R7 4.04359 0.00045 0.00000 0.00286 0.00286 4.04645 R8 2.02933 0.00002 0.00000 0.00001 0.00001 2.02934 R9 2.02992 0.00001 0.00000 0.00001 0.00001 2.02993 R10 2.61036 -0.00040 0.00000 -0.00070 -0.00070 2.60967 R11 2.02993 -0.00001 0.00000 -0.00005 -0.00005 2.02989 R12 2.02946 -0.00002 0.00000 -0.00008 -0.00008 2.02938 R13 2.61175 -0.00025 0.00000 -0.00055 -0.00055 2.61120 R14 2.03520 -0.00046 0.00000 -0.00019 -0.00019 2.03501 R15 2.02994 0.00000 0.00000 0.00000 0.00000 2.02994 R16 2.02957 -0.00002 0.00000 -0.00010 -0.00010 2.02947 A1 1.80456 -0.00004 0.00000 -0.00055 -0.00055 1.80400 A2 2.09082 -0.00007 0.00000 -0.00003 -0.00003 2.09079 A3 2.07167 0.00006 0.00000 0.00061 0.00061 2.07228 A4 1.76109 0.00015 0.00000 0.00027 0.00027 1.76136 A5 1.59738 -0.00008 0.00000 -0.00102 -0.00102 1.59636 A6 2.00184 0.00000 0.00000 0.00009 0.00009 2.00193 A7 2.12021 0.00025 0.00000 0.00079 0.00079 2.12100 A8 2.05288 -0.00016 0.00000 -0.00033 -0.00033 2.05255 A9 2.05320 -0.00015 0.00000 -0.00033 -0.00033 2.05287 A10 1.80536 -0.00014 0.00000 -0.00074 -0.00074 1.80462 A11 2.08996 -0.00005 0.00000 -0.00008 -0.00008 2.08987 A12 2.07334 0.00004 0.00000 0.00062 0.00062 2.07396 A13 1.76322 0.00020 0.00000 -0.00066 -0.00066 1.76256 A14 1.59251 0.00000 0.00000 -0.00003 -0.00003 1.59248 A15 2.00195 -0.00001 0.00000 0.00024 0.00023 2.00218 A16 1.80248 0.00003 0.00000 -0.00019 -0.00019 1.80229 A17 1.59536 0.00000 0.00000 -0.00023 -0.00023 1.59513 A18 1.76169 0.00010 0.00000 -0.00021 -0.00021 1.76148 A19 2.07590 -0.00006 0.00000 0.00001 0.00000 2.07591 A20 2.08807 -0.00002 0.00000 -0.00007 -0.00007 2.08801 A21 2.00233 0.00001 0.00000 0.00040 0.00040 2.00273 A22 2.12473 0.00026 0.00000 0.00001 0.00000 2.12473 A23 2.04990 -0.00017 0.00000 -0.00003 -0.00003 2.04987 A24 2.04909 -0.00010 0.00000 0.00033 0.00033 2.04942 A25 1.80356 0.00013 0.00000 -0.00036 -0.00036 1.80319 A26 1.59694 -0.00010 0.00000 -0.00064 -0.00064 1.59630 A27 1.76314 0.00007 0.00000 -0.00008 -0.00008 1.76306 A28 2.07698 -0.00004 0.00000 -0.00032 -0.00032 2.07666 A29 2.08569 -0.00004 0.00000 0.00063 0.00063 2.08631 A30 2.00165 0.00002 0.00000 0.00022 0.00022 2.00187 D1 1.13765 -0.00015 0.00000 -0.00068 -0.00068 1.13697 D2 -1.63951 0.00006 0.00000 -0.00101 -0.00101 -1.64052 D3 3.07714 -0.00002 0.00000 -0.00074 -0.00074 3.07639 D4 0.29998 0.00019 0.00000 -0.00108 -0.00108 0.29890 D5 -0.59536 -0.00006 0.00000 0.00066 0.00066 -0.59470 D6 2.91067 0.00015 0.00000 0.00033 0.00033 2.91100 D7 -0.01227 0.00003 0.00000 0.00236 0.00236 -0.00991 D8 -2.11204 0.00008 0.00000 0.00294 0.00294 -2.10910 D9 2.15504 0.00007 0.00000 0.00288 0.00288 2.15792 D10 -2.18477 0.00006 0.00000 0.00250 0.00250 -2.18227 D11 1.99865 0.00010 0.00000 0.00308 0.00308 2.00173 D12 -0.01745 0.00010 0.00000 0.00301 0.00301 -0.01444 D13 2.08227 0.00006 0.00000 0.00260 0.00260 2.08487 D14 -0.01750 0.00011 0.00000 0.00318 0.00318 -0.01432 D15 -2.03360 0.00010 0.00000 0.00312 0.00312 -2.03049 D16 -1.12831 0.00016 0.00000 -0.00104 -0.00104 -1.12935 D17 -3.07062 0.00004 0.00000 0.00035 0.00035 -3.07027 D18 0.59995 0.00009 0.00000 -0.00132 -0.00132 0.59863 D19 1.64878 -0.00006 0.00000 -0.00070 -0.00070 1.64807 D20 -0.29353 -0.00018 0.00000 0.00069 0.00069 -0.29284 D21 -2.90615 -0.00013 0.00000 -0.00098 -0.00098 -2.90713 D22 -0.00713 0.00001 0.00000 0.00113 0.00113 -0.00600 D23 2.09089 -0.00004 0.00000 0.00104 0.00104 2.09192 D24 -2.17604 -0.00002 0.00000 0.00136 0.00136 -2.17467 D25 2.16565 -0.00002 0.00000 0.00046 0.00046 2.16610 D26 -2.01952 -0.00007 0.00000 0.00037 0.00037 -2.01916 D27 -0.00326 -0.00005 0.00000 0.00069 0.00069 -0.00257 D28 -2.10213 -0.00001 0.00000 0.00061 0.00061 -2.10151 D29 -0.00411 -0.00006 0.00000 0.00052 0.00052 -0.00359 D30 2.01215 -0.00004 0.00000 0.00085 0.00085 2.01300 D31 1.13506 -0.00015 0.00000 0.00049 0.00049 1.13555 D32 -1.63334 -0.00009 0.00000 -0.00048 -0.00048 -1.63382 D33 -0.59570 -0.00016 0.00000 0.00087 0.00087 -0.59483 D34 2.91908 -0.00009 0.00000 -0.00009 -0.00009 2.91899 D35 3.07254 -0.00001 0.00000 0.00006 0.00006 3.07260 D36 0.30414 0.00006 0.00000 -0.00091 -0.00091 0.30323 D37 -1.12589 0.00006 0.00000 -0.00220 -0.00220 -1.12809 D38 0.60776 0.00000 0.00000 -0.00329 -0.00329 0.60447 D39 -3.06480 -0.00011 0.00000 -0.00215 -0.00215 -3.06694 D40 1.64267 -0.00002 0.00000 -0.00130 -0.00130 1.64137 D41 -2.90687 -0.00008 0.00000 -0.00239 -0.00239 -2.90926 D42 -0.29623 -0.00019 0.00000 -0.00125 -0.00125 -0.29749 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.004890 0.001800 NO RMS Displacement 0.001319 0.001200 NO Predicted change in Energy=-1.988664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591653 -1.554702 1.977720 2 6 0 1.396987 -0.903531 1.063162 3 6 0 0.994359 0.267603 0.451383 4 6 0 -0.696691 -0.337622 -0.714451 5 6 0 -0.792122 -1.690746 -0.455524 6 6 0 -1.090459 -2.170217 0.805602 7 1 0 0.906023 -2.494449 2.391538 8 1 0 2.170849 -1.477265 0.582502 9 1 0 -0.299602 -2.362665 -1.137888 10 1 0 -1.763962 -1.611821 1.428892 11 1 0 -1.088101 -3.229312 0.983598 12 1 0 -0.036924 -0.968248 2.621980 13 1 0 1.613843 0.714646 -0.303340 14 1 0 0.392070 0.961890 1.007354 15 1 0 -1.338747 0.339880 -0.182855 16 1 0 -0.400651 -0.003473 -1.691164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381667 0.000000 3 C 2.410949 1.381282 0.000000 4 C 3.223182 2.804220 2.141288 0.000000 5 C 2.802502 2.778185 2.801629 1.380976 0.000000 6 C 2.140612 2.803251 3.227213 2.413301 1.381788 7 H 1.073871 2.129941 3.376528 4.107039 3.411070 8 H 2.108671 1.076600 2.108527 3.347187 3.146787 9 H 3.339784 3.138806 3.334431 2.106604 1.076881 10 H 2.419380 3.259913 3.477944 2.712300 2.121726 11 H 2.571803 3.404592 4.104669 3.376159 2.127408 12 H 1.074295 2.119010 2.702289 3.459011 3.250132 13 H 3.376100 2.129050 1.073879 2.571935 3.405546 14 H 2.704566 2.119615 1.074193 2.416349 3.252506 15 H 3.461787 3.253132 2.418856 1.074169 2.120516 16 H 4.105081 3.409974 2.571000 1.073901 2.127662 6 7 8 9 10 6 C 0.000000 7 H 2.570265 0.000000 8 H 3.341570 2.430445 0.000000 9 H 2.107047 3.731990 3.137961 0.000000 10 H 1.074198 2.972295 4.027061 3.049012 0.000000 11 H 1.073951 2.549284 3.721734 2.423533 1.808688 12 H 2.419482 1.808741 3.048415 4.018707 2.195520 13 H 4.106756 4.249903 2.428878 3.718546 4.452263 14 H 3.471122 3.758509 3.048612 4.016608 3.383808 15 H 2.709111 4.438458 4.025550 3.048879 2.566646 16 H 3.377049 4.957905 3.735537 2.425307 3.765654 11 12 13 14 15 11 H 0.000000 12 H 2.983569 0.000000 13 H 4.950911 3.756949 0.000000 14 H 4.444957 2.552741 1.808806 0.000000 15 H 3.763319 3.357535 2.978717 2.190712 0.000000 16 H 4.246526 4.434671 2.549498 2.973606 1.809119 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 -1.064732 1.208832 0.182813 2 6 0 -1.389394 0.006392 -0.415297 3 6 0 -1.075531 -1.202082 0.175483 4 6 0 1.065733 -1.209849 0.181994 5 6 0 1.388759 -0.006849 -0.414278 6 6 0 1.075857 1.203419 0.174518 7 1 0 -1.267793 2.131086 -0.328471 8 1 0 -1.573441 0.010537 -1.476041 9 1 0 1.564448 -0.010800 -1.476724 10 1 0 1.107606 1.285053 1.245138 11 1 0 1.281348 2.116916 -0.351473 12 1 0 -1.087871 1.275272 1.254802 13 1 0 -1.281949 -2.118764 -0.344423 14 1 0 -1.102351 -1.277414 1.246695 15 1 0 1.088346 -1.281507 1.253532 16 1 0 1.267507 -2.129552 -0.334433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355334 3.7578070 2.3806800 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 228.8286490237 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000023 -0.000678 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602792437 A.U. after 10 cycles NFock= 10 Conv=0.21D-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 -0.000227714 -0.000175739 -0.000347885 2 6 0.000415870 0.000456661 0.000639827 3 6 0.000106551 -0.000169223 -0.000104295 4 6 0.000151669 -0.000212005 -0.000234284 5 6 -0.000358084 -0.000170127 -0.000120361 6 6 0.000542500 -0.000099562 0.000029505 7 1 0.000205735 0.000058536 -0.000012452 8 1 -0.000480802 -0.000014757 -0.000158577 9 1 -0.000101993 0.000283291 0.000263012 10 1 0.000053318 0.000123862 -0.000056783 11 1 -0.000208813 -0.000001982 0.000028134 12 1 -0.000063402 -0.000115780 0.000029904 13 1 0.000168103 0.000012058 0.000133606 14 1 0.000004187 0.000021650 -0.000032833 15 1 -0.000105953 -0.000055949 -0.000040247 16 1 -0.000101175 0.000059064 -0.000016271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639827 RMS 0.000217431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390064 RMS 0.000104924 Search for a saddle point. Step number 49 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06638 0.00184 0.00934 0.01674 0.02030 Eigenvalues --- 0.03397 0.03446 0.04211 0.05127 0.06072 Eigenvalues --- 0.06215 0.06281 0.06350 0.06405 0.07234 Eigenvalues --- 0.07837 0.08225 0.08259 0.08522 0.08918 Eigenvalues --- 0.09441 0.10495 0.15161 0.15502 0.16496 Eigenvalues --- 0.17531 0.19251 0.29187 0.35827 0.37206 Eigenvalues --- 0.37228 0.37230 0.37232 0.37234 0.37248 Eigenvalues --- 0.37272 0.37290 0.37310 0.37408 0.45331 Eigenvalues --- 0.52314 0.703391000.000001000.000001000.00000 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 R2 D20 D33 D6 1 0.54931 -0.50105 0.17482 0.16954 -0.16119 D18 D34 R1 D36 D41 1 -0.15161 0.14556 0.14113 -0.13872 0.13174 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03213 0.14113 0.00007 -0.06638 2 R2 -0.59343 -0.50105 0.00012 0.00184 3 R3 0.00000 0.00235 -0.00007 0.00934 4 R4 0.00000 0.00349 0.00009 0.01674 5 R5 -0.03232 -0.10852 -0.00002 0.02030 6 R6 0.00000 0.02921 0.00000 0.03397 7 R7 0.59342 0.54931 0.00006 0.03446 8 R8 0.00000 -0.00448 0.00000 0.04211 9 R9 0.00000 -0.00135 0.00000 0.05127 10 R10 -0.03079 -0.10912 -0.00002 0.06072 11 R11 0.00000 -0.00250 0.00000 0.06215 12 R12 0.00000 -0.00480 0.00001 0.06281 13 R13 0.03099 0.12818 0.00001 0.06350 14 R14 0.00000 0.04073 0.00000 0.06405 15 R15 0.00000 0.00168 -0.00002 0.07234 16 R16 0.00000 0.00151 0.00000 0.07837 17 A1 0.12438 0.08663 -0.00001 0.08225 18 A2 -0.03369 -0.01980 -0.00001 0.08259 19 A3 0.01180 -0.04015 0.00000 0.08522 20 A4 0.01356 -0.04624 -0.00001 0.08918 21 A5 -0.04817 0.12443 0.00001 0.09441 22 A6 -0.02713 -0.02369 0.00000 0.10495 23 A7 0.00048 -0.02127 0.00002 0.15161 24 A8 0.00516 0.00988 -0.00008 0.15502 25 A9 -0.00563 0.02609 0.00012 0.16496 26 A10 -0.12428 -0.09952 0.00015 0.17531 27 A11 0.03345 0.06403 0.00002 0.19251 28 A12 -0.01176 0.04397 0.00026 0.29187 29 A13 -0.01354 -0.04998 0.00006 0.35827 30 A14 0.04811 -0.11103 -0.00001 0.37206 31 A15 0.02709 0.02285 -0.00001 0.37228 32 A16 -0.10358 -0.10279 0.00000 0.37230 33 A17 0.04592 -0.11912 0.00000 0.37232 34 A18 -0.02575 -0.03868 0.00000 0.37234 35 A19 -0.01466 0.06339 0.00000 0.37248 36 A20 0.03411 0.03829 0.00000 0.37272 37 A21 0.02528 0.03041 0.00001 0.37290 38 A22 -0.00048 -0.01275 0.00000 0.37310 39 A23 -0.00455 0.02156 0.00000 0.37408 40 A24 0.00503 -0.00091 -0.00008 0.45331 41 A25 0.10355 0.08032 0.00023 0.52314 42 A26 -0.04585 0.11578 -0.00087 0.70339 43 A27 0.02572 -0.03070 0.000001000.00000 44 A28 0.01421 -0.02895 0.000001000.00000 45 A29 -0.03397 -0.03534 0.000001000.00000 46 A30 -0.02531 -0.01900 0.000001000.00000 47 D1 0.05972 0.07579 0.000001000.00000 48 D2 0.06085 0.02474 0.000001000.00000 49 D3 0.14835 0.06984 0.000001000.00000 50 D4 0.14949 0.01879 0.000001000.00000 51 D5 0.03913 -0.11014 0.000001000.00000 52 D6 0.04026 -0.16119 0.000001000.00000 53 D7 0.00381 -0.00881 0.000001000.00000 54 D8 -0.01510 -0.02559 0.000001000.00000 55 D9 0.01820 -0.02876 0.000001000.00000 56 D10 -0.01415 -0.00194 0.000001000.00000 57 D11 -0.03307 -0.01872 0.000001000.00000 58 D12 0.00024 -0.02189 0.000001000.00000 59 D13 0.02292 -0.00019 0.000001000.00000 60 D14 0.00401 -0.01697 0.000001000.00000 61 D15 0.03731 -0.02014 0.000001000.00000 62 D16 0.05991 0.02505 0.000001000.00000 63 D17 0.14847 0.12698 0.000001000.00000 64 D18 0.03925 -0.15161 0.000001000.00000 65 D19 0.06093 0.07288 0.000001000.00000 66 D20 0.14949 0.17482 0.000001000.00000 67 D21 0.04027 -0.10377 0.000001000.00000 68 D22 0.00455 -0.00215 0.000001000.00000 69 D23 -0.01466 0.01264 0.000001000.00000 70 D24 0.01856 0.01234 0.000001000.00000 71 D25 -0.01385 0.00767 0.000001000.00000 72 D26 -0.03306 0.02246 0.000001000.00000 73 D27 0.00016 0.02216 0.000001000.00000 74 D28 0.02319 0.00025 0.000001000.00000 75 D29 0.00398 0.01504 0.000001000.00000 76 D30 0.03720 0.01474 0.000001000.00000 77 D31 -0.05534 -0.01276 0.000001000.00000 78 D32 -0.05637 -0.03674 0.000001000.00000 79 D33 -0.04319 0.16954 0.000001000.00000 80 D34 -0.04422 0.14556 0.000001000.00000 81 D35 -0.14377 -0.11475 0.000001000.00000 82 D36 -0.14480 -0.13872 0.000001000.00000 83 D37 -0.05557 -0.07318 0.000001000.00000 84 D38 -0.04332 0.10321 0.000001000.00000 85 D39 -0.14383 -0.07446 0.000001000.00000 86 D40 -0.05648 -0.04465 0.000001000.00000 87 D41 -0.04423 0.13174 0.000001000.00000 88 D42 -0.14474 -0.04593 0.000001000.00000 RFO step: Lambda0=6.533194678D-08 Lambda=-1.01538650D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00789128 RMS(Int)= 0.00002639 Iteration 2 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61097 -0.00011 0.00000 -0.00059 -0.00059 2.61038 R2 4.04517 -0.00013 0.00000 0.00342 0.00342 4.04859 R3 2.02932 0.00000 0.00000 -0.00003 -0.00003 2.02929 R4 2.03012 -0.00001 0.00000 -0.00016 -0.00016 2.02997 R5 2.61024 -0.00013 0.00000 -0.00186 -0.00185 2.60839 R6 2.03448 -0.00027 0.00000 -0.00010 -0.00010 2.03438 R7 4.04645 0.00033 0.00000 0.00385 0.00385 4.05030 R8 2.02934 0.00001 0.00000 -0.00012 -0.00012 2.02922 R9 2.02993 -0.00001 0.00000 -0.00006 -0.00006 2.02987 R10 2.60967 -0.00007 0.00000 0.00143 0.00143 2.61110 R11 2.02989 0.00001 0.00000 -0.00002 -0.00002 2.02987 R12 2.02938 0.00001 0.00000 0.00006 0.00006 2.02944 R13 2.61120 -0.00010 0.00000 -0.00014 -0.00014 2.61106 R14 2.03501 -0.00039 0.00000 -0.00011 -0.00011 2.03490 R15 2.02994 0.00000 0.00000 0.00004 0.00004 2.02998 R16 2.02947 0.00001 0.00000 -0.00005 -0.00005 2.02942 A1 1.80400 0.00004 0.00000 0.00020 0.00017 1.80418 A2 2.09079 -0.00008 0.00000 -0.00190 -0.00189 2.08889 A3 2.07228 0.00003 0.00000 0.00192 0.00192 2.07419 A4 1.76136 0.00010 0.00000 0.00154 0.00155 1.76292 A5 1.59636 -0.00007 0.00000 -0.00232 -0.00231 1.59405 A6 2.00193 0.00001 0.00000 0.00034 0.00034 2.00227 A7 2.12100 0.00024 0.00000 0.00170 0.00169 2.12269 A8 2.05255 -0.00014 0.00000 -0.00048 -0.00048 2.05207 A9 2.05287 -0.00015 0.00000 -0.00108 -0.00108 2.05179 A10 1.80462 -0.00004 0.00000 -0.00129 -0.00131 1.80331 A11 2.08987 -0.00007 0.00000 0.00009 0.00010 2.08997 A12 2.07396 0.00001 0.00000 0.00010 0.00010 2.07406 A13 1.76256 0.00017 0.00000 -0.00164 -0.00163 1.76093 A14 1.59248 -0.00002 0.00000 0.00121 0.00122 1.59370 A15 2.00218 0.00000 0.00000 0.00076 0.00075 2.00294 A16 1.80229 -0.00004 0.00000 -0.00030 -0.00033 1.80197 A17 1.59513 0.00002 0.00000 -0.00221 -0.00221 1.59292 A18 1.76148 0.00012 0.00000 0.00061 0.00062 1.76210 A19 2.07591 -0.00004 0.00000 0.00075 0.00075 2.07666 A20 2.08801 0.00001 0.00000 0.00014 0.00015 2.08815 A21 2.00273 -0.00002 0.00000 0.00003 0.00003 2.00276 A22 2.12473 0.00020 0.00000 -0.00046 -0.00047 2.12426 A23 2.04987 -0.00012 0.00000 0.00061 0.00062 2.05049 A24 2.04942 -0.00011 0.00000 0.00041 0.00041 2.04983 A25 1.80319 0.00005 0.00000 -0.00157 -0.00159 1.80160 A26 1.59630 -0.00007 0.00000 -0.00006 -0.00006 1.59624 A27 1.76306 0.00010 0.00000 -0.00143 -0.00141 1.76165 A28 2.07666 -0.00002 0.00000 -0.00176 -0.00176 2.07490 A29 2.08631 -0.00003 0.00000 0.00277 0.00277 2.08909 A30 2.00187 0.00001 0.00000 0.00045 0.00045 2.00232 D1 1.13697 -0.00011 0.00000 -0.00528 -0.00528 1.13169 D2 -1.64052 0.00008 0.00000 -0.00546 -0.00547 -1.64599 D3 3.07639 0.00001 0.00000 -0.00412 -0.00413 3.07226 D4 0.29890 0.00020 0.00000 -0.00431 -0.00431 0.29459 D5 -0.59470 -0.00007 0.00000 -0.00328 -0.00328 -0.59797 D6 2.91100 0.00012 0.00000 -0.00347 -0.00346 2.90754 D7 -0.00991 0.00003 0.00000 0.01367 0.01367 0.00376 D8 -2.10910 0.00007 0.00000 0.01578 0.01578 -2.09332 D9 2.15792 0.00006 0.00000 0.01550 0.01550 2.17342 D10 -2.18227 0.00006 0.00000 0.01503 0.01503 -2.16723 D11 2.00173 0.00010 0.00000 0.01714 0.01714 2.01887 D12 -0.01444 0.00009 0.00000 0.01687 0.01687 0.00243 D13 2.08487 0.00006 0.00000 0.01503 0.01503 2.09990 D14 -0.01432 0.00009 0.00000 0.01714 0.01714 0.00282 D15 -2.03049 0.00009 0.00000 0.01686 0.01686 -2.01363 D16 -1.12935 0.00014 0.00000 -0.00613 -0.00612 -1.13547 D17 -3.07027 -0.00002 0.00000 -0.00322 -0.00321 -3.07348 D18 0.59863 0.00010 0.00000 -0.00542 -0.00542 0.59321 D19 1.64807 -0.00005 0.00000 -0.00582 -0.00581 1.64226 D20 -0.29284 -0.00020 0.00000 -0.00291 -0.00291 -0.29575 D21 -2.90713 -0.00009 0.00000 -0.00511 -0.00511 -2.91225 D22 -0.00600 0.00001 0.00000 0.01096 0.01096 0.00496 D23 2.09192 -0.00003 0.00000 0.01106 0.01106 2.10298 D24 -2.17467 -0.00004 0.00000 0.01067 0.01067 -2.16400 D25 2.16610 -0.00001 0.00000 0.00986 0.00986 2.17597 D26 -2.01916 -0.00005 0.00000 0.00996 0.00996 -2.00920 D27 -0.00257 -0.00006 0.00000 0.00957 0.00957 0.00700 D28 -2.10151 0.00001 0.00000 0.01072 0.01072 -2.09079 D29 -0.00359 -0.00003 0.00000 0.01082 0.01082 0.00723 D30 2.01300 -0.00004 0.00000 0.01043 0.01043 2.02343 D31 1.13555 -0.00016 0.00000 -0.00359 -0.00360 1.13195 D32 -1.63382 -0.00008 0.00000 -0.00538 -0.00538 -1.63919 D33 -0.59483 -0.00014 0.00000 -0.00102 -0.00102 -0.59585 D34 2.91899 -0.00005 0.00000 -0.00281 -0.00280 2.91619 D35 3.07260 -0.00003 0.00000 -0.00298 -0.00298 3.06962 D36 0.30323 0.00006 0.00000 -0.00476 -0.00476 0.29847 D37 -1.12809 0.00010 0.00000 -0.00790 -0.00789 -1.13598 D38 0.60447 0.00003 0.00000 -0.00949 -0.00949 0.59498 D39 -3.06694 -0.00005 0.00000 -0.00634 -0.00633 -3.07327 D40 1.64137 0.00001 0.00000 -0.00607 -0.00607 1.63530 D41 -2.90926 -0.00006 0.00000 -0.00766 -0.00767 -2.91693 D42 -0.29749 -0.00014 0.00000 -0.00451 -0.00450 -0.30199 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.025129 0.001800 NO RMS Displacement 0.007893 0.001200 NO Predicted change in Energy=-5.096659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595731 -1.558835 1.976236 2 6 0 1.396486 -0.901491 1.062545 3 6 0 0.990848 0.270065 0.455797 4 6 0 -0.694445 -0.340231 -0.719435 5 6 0 -0.791660 -1.692924 -0.454939 6 6 0 -1.093970 -2.166219 0.807490 7 1 0 0.914094 -2.500970 2.381443 8 1 0 2.170921 -1.471101 0.578039 9 1 0 -0.299336 -2.368633 -1.133600 10 1 0 -1.762057 -1.598523 1.428241 11 1 0 -1.099470 -3.224191 0.991818 12 1 0 -0.031504 -0.978695 2.627346 13 1 0 1.609548 0.722513 -0.296257 14 1 0 0.383886 0.958993 1.013285 15 1 0 -1.337841 0.340495 -0.193630 16 1 0 -0.392707 -0.010286 -1.695870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381355 0.000000 3 C 2.410960 1.380300 0.000000 4 C 3.227413 2.804007 2.143326 0.000000 5 C 2.802401 2.777968 2.803588 1.381733 0.000000 6 C 2.142422 2.804810 3.225777 2.413577 1.381712 7 H 1.073855 2.128503 3.375298 4.107509 3.406993 8 H 2.108050 1.076545 2.106934 3.342548 3.145336 9 H 3.335865 3.138689 3.339683 2.107619 1.076822 10 H 2.420958 3.255147 3.466375 2.708434 2.120602 11 H 2.572197 3.410239 4.106893 3.377818 2.128998 12 H 1.074212 2.119839 2.705592 3.471033 3.253989 13 H 3.375885 2.128174 1.073818 2.572331 3.409592 14 H 2.703999 2.118770 1.074159 2.419318 3.251193 15 H 3.471956 3.255311 2.418576 1.074160 2.121648 16 H 4.106018 3.406510 2.573421 1.073934 2.128460 6 7 8 9 10 6 C 0.000000 7 H 2.573268 0.000000 8 H 3.345946 2.427449 0.000000 9 H 2.107189 3.720947 3.136470 0.000000 10 H 1.074221 2.980736 4.025841 3.048878 0.000000 11 H 1.073923 2.551185 3.733631 2.426849 1.808945 12 H 2.418869 1.808852 3.048409 4.018505 2.194733 13 H 4.107559 4.247891 2.427236 3.728292 4.441714 14 H 3.463143 3.758233 3.047669 4.018582 3.364246 15 H 2.710227 4.447037 4.023527 3.049822 2.563244 16 H 3.377370 4.953354 3.725162 2.426245 3.762671 11 12 13 14 15 11 H 0.000000 12 H 2.976199 0.000000 13 H 4.957256 3.759603 0.000000 14 H 4.438449 2.555851 1.809163 0.000000 15 H 3.764186 3.377083 2.973815 2.191696 0.000000 16 H 4.248807 4.445052 2.550478 2.980289 1.809158 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 -1.071333 1.205680 0.176887 2 6 0 -1.389206 -0.001477 -0.414611 3 6 0 -1.070809 -1.205276 0.180972 4 6 0 1.072512 -1.206813 0.176630 5 6 0 1.388761 0.001110 -0.415058 6 6 0 1.071086 1.206760 0.180440 7 1 0 -1.275974 2.122802 -0.342896 8 1 0 -1.572437 -0.003685 -1.475446 9 1 0 1.564025 0.003254 -1.477519 10 1 0 1.096605 1.278897 1.251933 11 1 0 1.275202 2.125629 -0.336598 12 1 0 -1.098124 1.280815 1.248133 13 1 0 -1.275458 -2.125079 -0.333971 14 1 0 -1.093285 -1.275027 1.252628 15 1 0 1.098385 -1.284343 1.247676 16 1 0 1.274993 -2.123169 -0.345507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350730 3.7550848 2.3795035 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 228.7994675065 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000021 0.000047 -0.002194 Ang= -0.25 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=4724547. 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) = -231.602793943 A.U. after 9 cycles NFock= 9 Conv=0.96D-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 -0.000431749 -0.000395868 -0.000195741 2 6 0.000777980 -0.000010937 0.000694490 3 6 -0.000121581 0.000350359 -0.000445261 4 6 0.000362865 -0.000769161 0.000096810 5 6 -0.000524430 0.000386344 -0.000185243 6 6 0.000698542 0.000200824 -0.000006328 7 1 0.000107114 0.000043796 0.000106934 8 1 -0.000407013 -0.000080734 -0.000132155 9 1 -0.000116643 0.000292330 0.000217921 10 1 -0.000047629 -0.000018942 -0.000037002 11 1 -0.000090746 0.000017711 -0.000105040 12 1 -0.000031422 -0.000034185 0.000012244 13 1 0.000129030 0.000069505 0.000094670 14 1 -0.000007906 0.000095049 -0.000061874 15 1 -0.000139347 -0.000141621 -0.000046364 16 1 -0.000157065 -0.000004470 -0.000008062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777980 RMS 0.000289437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731881 RMS 0.000146867 Search for a saddle point. Step number 50 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06647 0.00288 0.00961 0.01674 0.01999 Eigenvalues --- 0.03192 0.03498 0.04190 0.05123 0.06036 Eigenvalues --- 0.06205 0.06265 0.06341 0.06403 0.07242 Eigenvalues --- 0.07856 0.08234 0.08253 0.08517 0.08907 Eigenvalues --- 0.09435 0.10507 0.15163 0.15476 0.16360 Eigenvalues --- 0.17426 0.19250 0.28773 0.35957 0.37208 Eigenvalues --- 0.37227 0.37231 0.37232 0.37234 0.37251 Eigenvalues --- 0.37273 0.37289 0.37311 0.37411 0.45317 Eigenvalues --- 0.52126 0.676411000.000001000.000001000.00000 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 R2 D20 D6 D33 1 0.54676 -0.50375 0.17454 -0.16160 0.15971 D36 D18 R1 D41 D34 1 -0.15088 -0.14971 0.14171 0.13651 0.13170 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03236 0.14171 0.00009 -0.06647 2 R2 -0.59330 -0.50375 -0.00004 0.00288 3 R3 0.00000 0.00237 0.00009 0.00961 4 R4 0.00000 0.00365 -0.00005 0.01674 5 R5 -0.03223 -0.10828 -0.00003 0.01999 6 R6 0.00000 0.02943 0.00007 0.03192 7 R7 0.59354 0.54676 0.00000 0.03498 8 R8 0.00000 -0.00443 0.00002 0.04190 9 R9 0.00000 -0.00127 0.00002 0.05123 10 R10 -0.03091 -0.10847 -0.00003 0.06036 11 R11 0.00000 -0.00245 0.00003 0.06205 12 R12 0.00000 -0.00473 -0.00005 0.06265 13 R13 0.03080 0.12842 0.00004 0.06341 14 R14 0.00000 0.04136 -0.00006 0.06403 15 R15 0.00000 0.00183 0.00003 0.07242 16 R16 0.00000 0.00153 0.00006 0.07856 17 A1 0.12433 0.08778 -0.00008 0.08234 18 A2 -0.03358 -0.01890 -0.00009 0.08253 19 A3 0.01174 -0.04129 0.00006 0.08517 20 A4 0.01367 -0.04418 0.00002 0.08907 21 A5 -0.04820 0.12379 0.00003 0.09435 22 A6 -0.02708 -0.02486 0.00001 0.10507 23 A7 -0.00024 -0.02343 -0.00007 0.15163 24 A8 0.00553 0.01127 -0.00014 0.15476 25 A9 -0.00528 0.02636 0.00016 0.16360 26 A10 -0.12444 -0.09919 0.00016 0.17426 27 A11 0.03352 0.06282 0.00007 0.19250 28 A12 -0.01202 0.04374 0.00017 0.28773 29 A13 -0.01367 -0.05306 -0.00102 0.35957 30 A14 0.04834 -0.10674 -0.00002 0.37208 31 A15 0.02709 0.02317 0.00000 0.37227 32 A16 -0.10354 -0.10123 0.00002 0.37231 33 A17 0.04583 -0.11852 0.00001 0.37232 34 A18 -0.02563 -0.03862 0.00000 0.37234 35 A19 -0.01455 0.06499 -0.00017 0.37251 36 A20 0.03384 0.03515 0.00006 0.37273 37 A21 0.02525 0.03048 -0.00002 0.37289 38 A22 0.00020 -0.01002 0.00007 0.37311 39 A23 -0.00484 0.02014 -0.00008 0.37411 40 A24 0.00464 -0.00092 -0.00009 0.45317 41 A25 0.10349 0.08129 0.00027 0.52126 42 A26 -0.04576 0.11439 -0.00075 0.67641 43 A27 0.02564 -0.02694 0.000001000.00000 44 A28 0.01449 -0.02901 0.000001000.00000 45 A29 -0.03400 -0.03532 0.000001000.00000 46 A30 -0.02529 -0.02017 0.000001000.00000 47 D1 0.05991 0.07387 0.000001000.00000 48 D2 0.06094 0.02419 0.000001000.00000 49 D3 0.14843 0.07160 0.000001000.00000 50 D4 0.14945 0.02192 0.000001000.00000 51 D5 0.03924 -0.11191 0.000001000.00000 52 D6 0.04026 -0.16160 0.000001000.00000 53 D7 0.00432 -0.00594 0.000001000.00000 54 D8 -0.01481 -0.02202 0.000001000.00000 55 D9 0.01839 -0.02397 0.000001000.00000 56 D10 -0.01395 -0.00147 0.000001000.00000 57 D11 -0.03309 -0.01755 0.000001000.00000 58 D12 0.00012 -0.01950 0.000001000.00000 59 D13 0.02313 0.00121 0.000001000.00000 60 D14 0.00399 -0.01487 0.000001000.00000 61 D15 0.03720 -0.01682 0.000001000.00000 62 D16 0.05964 0.02177 0.000001000.00000 63 D17 0.14831 0.12786 0.000001000.00000 64 D18 0.03904 -0.14971 0.000001000.00000 65 D19 0.06076 0.06844 0.000001000.00000 66 D20 0.14944 0.17454 0.000001000.00000 67 D21 0.04016 -0.10304 0.000001000.00000 68 D22 0.00391 0.00566 0.000001000.00000 69 D23 -0.01499 0.02299 0.000001000.00000 70 D24 0.01822 0.02304 0.000001000.00000 71 D25 -0.01410 0.01341 0.000001000.00000 72 D26 -0.03300 0.03074 0.000001000.00000 73 D27 0.00021 0.03078 0.000001000.00000 74 D28 0.02291 0.00700 0.000001000.00000 75 D29 0.00400 0.02433 0.000001000.00000 76 D30 0.03721 0.02438 0.000001000.00000 77 D31 -0.05546 -0.02054 0.000001000.00000 78 D32 -0.05641 -0.04855 0.000001000.00000 79 D33 -0.04328 0.15971 0.000001000.00000 80 D34 -0.04422 0.13170 0.000001000.00000 81 D35 -0.14387 -0.12286 0.000001000.00000 82 D36 -0.14482 -0.15088 0.000001000.00000 83 D37 -0.05548 -0.07066 0.000001000.00000 84 D38 -0.04334 0.10426 0.000001000.00000 85 D39 -0.14392 -0.07753 0.000001000.00000 86 D40 -0.05645 -0.03841 0.000001000.00000 87 D41 -0.04431 0.13651 0.000001000.00000 88 D42 -0.14489 -0.04527 0.000001000.00000 RFO step: Lambda0=1.165710398D-07 Lambda=-6.60331215D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175033 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61038 0.00020 0.00000 0.00063 0.00063 2.61101 R2 4.04859 -0.00018 0.00000 -0.00164 -0.00164 4.04695 R3 2.02929 0.00003 0.00000 0.00007 0.00007 2.02936 R4 2.02997 0.00001 0.00000 0.00008 0.00008 2.03004 R5 2.60839 0.00056 0.00000 0.00188 0.00188 2.61027 R6 2.03438 -0.00019 0.00000 -0.00002 -0.00002 2.03436 R7 4.05030 0.00024 0.00000 -0.00225 -0.00225 4.04805 R8 2.02922 0.00004 0.00000 0.00011 0.00011 2.02933 R9 2.02987 0.00003 0.00000 0.00010 0.00010 2.02996 R10 2.61110 -0.00073 0.00000 -0.00137 -0.00137 2.60973 R11 2.02987 -0.00003 0.00000 -0.00004 -0.00004 2.02983 R12 2.02944 -0.00004 0.00000 -0.00005 -0.00005 2.02939 R13 2.61106 -0.00027 0.00000 -0.00040 -0.00040 2.61066 R14 2.03490 -0.00037 0.00000 -0.00017 -0.00017 2.03473 R15 2.02998 0.00000 0.00000 0.00001 0.00001 2.03000 R16 2.02942 -0.00004 0.00000 -0.00003 -0.00003 2.02939 A1 1.80418 -0.00010 0.00000 -0.00008 -0.00008 1.80409 A2 2.08889 -0.00005 0.00000 0.00076 0.00076 2.08965 A3 2.07419 0.00006 0.00000 -0.00071 -0.00071 2.07348 A4 1.76292 0.00017 0.00000 0.00016 0.00016 1.76307 A5 1.59405 -0.00003 0.00000 0.00048 0.00048 1.59453 A6 2.00227 -0.00002 0.00000 -0.00037 -0.00037 2.00190 A7 2.12269 0.00012 0.00000 -0.00072 -0.00072 2.12198 A8 2.05207 -0.00013 0.00000 -0.00023 -0.00023 2.05184 A9 2.05179 -0.00005 0.00000 0.00029 0.00029 2.05208 A10 1.80331 -0.00019 0.00000 0.00035 0.00035 1.80365 A11 2.08997 0.00001 0.00000 0.00014 0.00014 2.09011 A12 2.07406 0.00003 0.00000 -0.00011 -0.00011 2.07395 A13 1.76093 0.00020 0.00000 0.00023 0.00023 1.76117 A14 1.59370 0.00002 0.00000 0.00034 0.00034 1.59404 A15 2.00294 -0.00005 0.00000 -0.00052 -0.00052 2.00242 A16 1.80197 0.00017 0.00000 0.00102 0.00101 1.80298 A17 1.59292 -0.00001 0.00000 0.00105 0.00105 1.59397 A18 1.76210 0.00008 0.00000 0.00048 0.00048 1.76258 A19 2.07666 -0.00008 0.00000 -0.00034 -0.00034 2.07632 A20 2.08815 -0.00006 0.00000 -0.00087 -0.00087 2.08729 A21 2.00276 0.00002 0.00000 -0.00005 -0.00005 2.00270 A22 2.12426 0.00018 0.00000 0.00042 0.00042 2.12468 A23 2.05049 -0.00014 0.00000 -0.00057 -0.00057 2.04992 A24 2.04983 -0.00006 0.00000 -0.00005 -0.00005 2.04978 A25 1.80160 0.00023 0.00000 0.00123 0.00123 1.80283 A26 1.59624 -0.00005 0.00000 -0.00018 -0.00018 1.59606 A27 1.76165 0.00000 0.00000 0.00101 0.00101 1.76266 A28 2.07490 -0.00004 0.00000 0.00054 0.00054 2.07544 A29 2.08909 -0.00008 0.00000 -0.00128 -0.00128 2.08780 A30 2.00232 0.00002 0.00000 -0.00028 -0.00028 2.00204 D1 1.13169 -0.00018 0.00000 0.00045 0.00045 1.13214 D2 -1.64599 0.00004 0.00000 0.00243 0.00243 -1.64356 D3 3.07226 -0.00005 0.00000 0.00095 0.00095 3.07322 D4 0.29459 0.00016 0.00000 0.00293 0.00293 0.29752 D5 -0.59797 -0.00010 0.00000 0.00016 0.00016 -0.59781 D6 2.90754 0.00011 0.00000 0.00214 0.00214 2.90967 D7 0.00376 -0.00004 0.00000 -0.00318 -0.00318 0.00058 D8 -2.09332 -0.00002 0.00000 -0.00389 -0.00389 -2.09721 D9 2.17342 -0.00004 0.00000 -0.00368 -0.00368 2.16974 D10 -2.16723 -0.00002 0.00000 -0.00405 -0.00405 -2.17128 D11 2.01887 0.00000 0.00000 -0.00476 -0.00476 2.01411 D12 0.00243 -0.00001 0.00000 -0.00455 -0.00455 -0.00213 D13 2.09990 0.00000 0.00000 -0.00379 -0.00379 2.09611 D14 0.00282 0.00001 0.00000 -0.00450 -0.00450 -0.00168 D15 -2.01363 0.00000 0.00000 -0.00430 -0.00430 -2.01792 D16 -1.13547 0.00017 0.00000 0.00150 0.00150 -1.13397 D17 -3.07348 0.00005 0.00000 0.00091 0.00091 -3.07258 D18 0.59321 0.00009 0.00000 0.00208 0.00208 0.59529 D19 1.64226 -0.00006 0.00000 -0.00057 -0.00058 1.64168 D20 -0.29575 -0.00018 0.00000 -0.00117 -0.00117 -0.29693 D21 -2.91225 -0.00014 0.00000 0.00000 0.00000 -2.91225 D22 0.00496 -0.00001 0.00000 -0.00153 -0.00153 0.00343 D23 2.10298 -0.00007 0.00000 -0.00142 -0.00142 2.10157 D24 -2.16400 -0.00005 0.00000 -0.00118 -0.00118 -2.16518 D25 2.17597 0.00001 0.00000 -0.00115 -0.00115 2.17482 D26 -2.00920 -0.00005 0.00000 -0.00103 -0.00103 -2.01023 D27 0.00700 -0.00003 0.00000 -0.00080 -0.00080 0.00621 D28 -2.09079 -0.00002 0.00000 -0.00158 -0.00158 -2.09237 D29 0.00723 -0.00008 0.00000 -0.00146 -0.00146 0.00577 D30 2.02343 -0.00005 0.00000 -0.00122 -0.00122 2.02221 D31 1.13195 -0.00014 0.00000 -0.00089 -0.00089 1.13106 D32 -1.63919 -0.00007 0.00000 -0.00026 -0.00026 -1.63946 D33 -0.59585 -0.00019 0.00000 -0.00264 -0.00264 -0.59849 D34 2.91619 -0.00013 0.00000 -0.00201 -0.00201 2.91417 D35 3.06962 0.00005 0.00000 0.00001 0.00001 3.06963 D36 0.29847 0.00012 0.00000 0.00064 0.00064 0.29911 D37 -1.13598 0.00005 0.00000 0.00295 0.00295 -1.13303 D38 0.59498 0.00012 0.00000 0.00364 0.00364 0.59862 D39 -3.07327 -0.00007 0.00000 0.00143 0.00143 -3.07184 D40 1.63530 -0.00003 0.00000 0.00222 0.00222 1.63752 D41 -2.91693 0.00004 0.00000 0.00291 0.00291 -2.91401 D42 -0.30199 -0.00015 0.00000 0.00070 0.00070 -0.30129 Item Value Threshold Converged? Maximum Force 0.000732 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.005677 0.001800 NO RMS Displacement 0.001750 0.001200 NO Predicted change in Energy=-3.244361D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594965 -1.558284 1.976866 2 6 0 1.397047 -0.901959 1.063104 3 6 0 0.991265 0.269940 0.454851 4 6 0 -0.694230 -0.339874 -0.718173 5 6 0 -0.792089 -1.692029 -0.454941 6 6 0 -1.092578 -2.166752 0.807157 7 1 0 0.912345 -2.499770 2.384447 8 1 0 2.170497 -1.472965 0.578694 9 1 0 -0.300838 -2.366943 -1.135028 10 1 0 -1.761803 -1.601526 1.428948 11 1 0 -1.096925 -3.225132 0.989054 12 1 0 -0.032602 -0.976631 2.626371 13 1 0 1.609881 0.721669 -0.297784 14 1 0 0.385409 0.959994 1.012247 15 1 0 -1.338000 0.340375 -0.192245 16 1 0 -0.393820 -0.010147 -1.695059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381686 0.000000 3 C 2.411636 1.381296 0.000000 4 C 3.226419 2.803984 2.142137 0.000000 5 C 2.802765 2.778666 2.803104 1.381011 0.000000 6 C 2.141554 2.804183 3.225522 2.413047 1.381502 7 H 1.073894 2.129291 3.376516 4.107613 3.408762 8 H 2.108190 1.076535 2.107995 3.342517 3.145362 9 H 3.337705 3.140187 3.339221 2.106546 1.076733 10 H 2.420008 3.256005 3.468520 2.709539 2.120749 11 H 2.572283 3.409180 4.106268 3.376611 2.128016 12 H 1.074252 2.119734 2.705132 3.468311 3.253168 13 H 3.376725 2.129198 1.073873 2.571484 3.408826 14 H 2.704834 2.119639 1.074210 2.418601 3.251518 15 H 3.470777 3.255729 2.418505 1.074140 2.120776 16 H 4.105783 3.407344 2.572746 1.073905 2.127261 6 7 8 9 10 6 C 0.000000 7 H 2.572637 0.000000 8 H 3.343830 2.428583 0.000000 9 H 2.106896 3.725071 3.137441 0.000000 10 H 1.074228 2.978403 4.025226 3.048648 0.000000 11 H 1.073905 2.551555 3.730218 2.425277 1.808774 12 H 2.418570 1.808702 3.048438 4.019085 2.194186 13 H 4.106965 4.249540 2.428770 3.727110 4.443770 14 H 3.464542 3.759063 3.048574 4.018736 3.368314 15 H 2.710115 4.446325 4.023940 3.048625 2.564927 16 H 3.376432 4.954458 3.726327 2.424205 3.763414 11 12 13 14 15 11 H 0.000000 12 H 2.978145 0.000000 13 H 4.955804 3.759342 0.000000 14 H 4.439947 2.555512 1.808954 0.000000 15 H 3.763830 3.373894 2.974311 2.192000 0.000000 16 H 4.246757 4.442896 2.550049 2.979577 1.809085 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 -1.071840 1.205069 0.177920 2 6 0 -1.389576 -0.001782 -0.415049 3 6 0 -1.069584 -1.206565 0.179999 4 6 0 1.072551 -1.205609 0.177452 5 6 0 1.389088 0.001436 -0.414188 6 6 0 1.069712 1.207436 0.179202 7 1 0 -1.277761 2.123232 -0.339593 8 1 0 -1.571599 -0.002813 -1.476083 9 1 0 1.565838 0.002390 -1.476314 10 1 0 1.096123 1.282287 1.250494 11 1 0 1.273794 2.125033 -0.340064 12 1 0 -1.098059 1.278063 1.249369 13 1 0 -1.272990 -2.126303 -0.335668 14 1 0 -1.093242 -1.277443 1.251607 15 1 0 1.098750 -1.282638 1.248506 16 1 0 1.277041 -2.121721 -0.344272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351605 3.7560684 2.3797371 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 228.8074165364 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000061 -0.000318 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602797573 A.U. after 10 cycles NFock= 10 Conv=0.29D-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 -0.000236608 -0.000111842 -0.000342277 2 6 0.000268080 0.000413830 0.000510378 3 6 0.000058197 -0.000291074 -0.000139750 4 6 0.000238835 -0.000058697 -0.000141952 5 6 -0.000333875 -0.000201573 -0.000154372 6 6 0.000426434 -0.000037239 0.000113733 7 1 0.000135894 0.000050381 0.000008833 8 1 -0.000354836 -0.000002195 -0.000124277 9 1 -0.000048984 0.000192500 0.000217588 10 1 0.000002125 0.000033264 -0.000037217 11 1 -0.000099009 -0.000014184 -0.000003044 12 1 -0.000021422 -0.000053336 0.000014364 13 1 0.000155191 -0.000002287 0.000127480 14 1 0.000018684 0.000033255 -0.000034946 15 1 -0.000076965 -0.000050078 0.000004199 16 1 -0.000131740 0.000099276 -0.000018739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510378 RMS 0.000182227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280443 RMS 0.000081080 Search for a saddle point. Step number 51 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06595 -0.00100 0.00956 0.01689 0.01959 Eigenvalues --- 0.02910 0.03646 0.04259 0.05128 0.05996 Eigenvalues --- 0.06205 0.06292 0.06336 0.06430 0.07245 Eigenvalues --- 0.07850 0.08238 0.08282 0.08549 0.08910 Eigenvalues --- 0.09446 0.10527 0.15183 0.15347 0.16120 Eigenvalues --- 0.17285 0.19251 0.28281 0.36777 0.37208 Eigenvalues --- 0.37226 0.37231 0.37232 0.37234 0.37268 Eigenvalues --- 0.37282 0.37299 0.37340 0.37423 0.45278 Eigenvalues --- 0.51844 0.648561000.000001000.000001000.00000 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 R2 D20 D33 D36 1 0.54861 -0.50088 0.17806 0.15903 -0.15838 D6 D18 R1 D41 D17 1 -0.14755 -0.14578 0.14299 0.14025 0.13740 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03227 0.14299 0.00005 -0.06595 2 R2 -0.59334 -0.50088 -0.00009 -0.00100 3 R3 0.00000 0.00230 0.00002 0.00956 4 R4 0.00000 0.00391 0.00003 0.01689 5 R5 -0.03221 -0.10478 -0.00003 0.01959 6 R6 0.00000 0.03078 0.00009 0.02910 7 R7 0.59354 0.54861 0.00000 0.03646 8 R8 0.00000 -0.00429 0.00003 0.04259 9 R9 0.00000 -0.00121 0.00000 0.05128 10 R10 -0.03090 -0.11112 -0.00004 0.05996 11 R11 0.00000 -0.00258 -0.00001 0.06205 12 R12 0.00000 -0.00492 -0.00002 0.06292 13 R13 0.03086 0.12833 0.00001 0.06336 14 R14 0.00000 0.04327 0.00002 0.06430 15 R15 0.00000 0.00199 -0.00002 0.07245 16 R16 0.00000 0.00129 0.00000 0.07850 17 A1 0.12429 0.08527 0.00000 0.08238 18 A2 -0.03361 -0.01512 0.00001 0.08282 19 A3 0.01172 -0.04317 -0.00001 0.08549 20 A4 0.01362 -0.04538 -0.00001 0.08910 21 A5 -0.04814 0.12466 -0.00001 0.09446 22 A6 -0.02709 -0.02552 -0.00001 0.10527 23 A7 -0.00011 -0.02529 0.00004 0.15183 24 A8 0.00548 0.01131 -0.00011 0.15347 25 A9 -0.00536 0.02631 0.00012 0.16120 26 A10 -0.12438 -0.10045 0.00009 0.17285 27 A11 0.03348 0.06108 0.00001 0.19251 28 A12 -0.01189 0.04752 0.00022 0.28281 29 A13 -0.01363 -0.05998 0.00021 0.36777 30 A14 0.04827 -0.10315 -0.00001 0.37208 31 A15 0.02710 0.02399 -0.00001 0.37226 32 A16 -0.10359 -0.10095 -0.00001 0.37231 33 A17 0.04590 -0.11562 -0.00001 0.37232 34 A18 -0.02571 -0.04225 0.00000 0.37234 35 A19 -0.01451 0.06535 0.00002 0.37268 36 A20 0.03402 0.03385 -0.00002 0.37282 37 A21 0.02528 0.03249 0.00003 0.37299 38 A22 0.00010 -0.01019 0.00008 0.37340 39 A23 -0.00483 0.01962 0.00004 0.37423 40 A24 0.00474 0.00152 -0.00008 0.45278 41 A25 0.10354 0.08229 -0.00022 0.51844 42 A26 -0.04584 0.10996 -0.00060 0.64856 43 A27 0.02571 -0.02135 0.000001000.00000 44 A28 0.01443 -0.02942 0.000001000.00000 45 A29 -0.03413 -0.03547 0.000001000.00000 46 A30 -0.02530 -0.02126 0.000001000.00000 47 D1 0.05987 0.08071 0.000001000.00000 48 D2 0.06092 0.03704 0.000001000.00000 49 D3 0.14842 0.07704 0.000001000.00000 50 D4 0.14948 0.03338 0.000001000.00000 51 D5 0.03924 -0.10389 0.000001000.00000 52 D6 0.04029 -0.14755 0.000001000.00000 53 D7 0.00425 -0.01464 0.000001000.00000 54 D8 -0.01482 -0.02941 0.000001000.00000 55 D9 0.01845 -0.03003 0.000001000.00000 56 D10 -0.01402 -0.01285 0.000001000.00000 57 D11 -0.03310 -0.02763 0.000001000.00000 58 D12 0.00018 -0.02824 0.000001000.00000 59 D13 0.02308 -0.00957 0.000001000.00000 60 D14 0.00400 -0.02434 0.000001000.00000 61 D15 0.03727 -0.02496 0.000001000.00000 62 D16 0.05969 0.02094 0.000001000.00000 63 D17 0.14835 0.13740 0.000001000.00000 64 D18 0.03908 -0.14578 0.000001000.00000 65 D19 0.06081 0.06161 0.000001000.00000 66 D20 0.14947 0.17806 0.000001000.00000 67 D21 0.04020 -0.10511 0.000001000.00000 68 D22 0.00404 0.00059 0.000001000.00000 69 D23 -0.01492 0.01880 0.000001000.00000 70 D24 0.01834 0.02096 0.000001000.00000 71 D25 -0.01405 0.00292 0.000001000.00000 72 D26 -0.03302 0.02112 0.000001000.00000 73 D27 0.00025 0.02329 0.000001000.00000 74 D28 0.02297 -0.00271 0.000001000.00000 75 D29 0.00400 0.01549 0.000001000.00000 76 D30 0.03727 0.01765 0.000001000.00000 77 D31 -0.05539 -0.01742 0.000001000.00000 78 D32 -0.05637 -0.05121 0.000001000.00000 79 D33 -0.04322 0.15903 0.000001000.00000 80 D34 -0.04419 0.12524 0.000001000.00000 81 D35 -0.14377 -0.12459 0.000001000.00000 82 D36 -0.14475 -0.15838 0.000001000.00000 83 D37 -0.05546 -0.06744 0.000001000.00000 84 D38 -0.04330 0.10281 0.000001000.00000 85 D39 -0.14384 -0.08179 0.000001000.00000 86 D40 -0.05642 -0.03000 0.000001000.00000 87 D41 -0.04426 0.14025 0.000001000.00000 88 D42 -0.14480 -0.04434 0.000001000.00000 RFO step: Lambda0=3.271473317D-08 Lambda=-1.00732646D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09525298 RMS(Int)= 0.00366062 Iteration 2 RMS(Cart)= 0.00483169 RMS(Int)= 0.00117001 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00117001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61101 -0.00012 0.00000 -0.01060 -0.01059 2.60042 R2 4.04695 -0.00015 0.00000 -0.04146 -0.04134 4.00561 R3 2.02936 0.00000 0.00000 -0.00097 -0.00097 2.02839 R4 2.03004 -0.00001 0.00000 0.00060 0.00060 2.03064 R5 2.61027 -0.00022 0.00000 -0.01963 -0.01952 2.59075 R6 2.03436 -0.00020 0.00000 -0.00225 -0.00225 2.03210 R7 4.04805 0.00019 0.00000 -0.03712 -0.03722 4.01084 R8 2.02933 0.00000 0.00000 0.00004 0.00004 2.02936 R9 2.02996 -0.00001 0.00000 -0.00132 -0.00132 2.02864 R10 2.60973 0.00006 0.00000 0.02578 0.02560 2.63533 R11 2.02983 0.00002 0.00000 0.00314 0.00314 2.03297 R12 2.02939 0.00001 0.00000 0.00149 0.00149 2.03088 R13 2.61066 -0.00004 0.00000 0.01076 0.01078 2.62144 R14 2.03473 -0.00028 0.00000 -0.00062 -0.00062 2.03411 R15 2.03000 -0.00001 0.00000 -0.00094 -0.00094 2.02906 R16 2.02939 0.00001 0.00000 0.00287 0.00287 2.03225 A1 1.80409 0.00006 0.00000 0.00530 0.00103 1.80512 A2 2.08965 -0.00007 0.00000 0.00837 0.00915 2.09880 A3 2.07348 0.00002 0.00000 -0.01824 -0.01813 2.05535 A4 1.76307 0.00006 0.00000 -0.00879 -0.00698 1.75609 A5 1.59453 -0.00003 0.00000 0.02306 0.02449 1.61902 A6 2.00190 0.00001 0.00000 -0.00035 -0.00070 2.00120 A7 2.12198 0.00018 0.00000 -0.00313 -0.00523 2.11675 A8 2.05184 -0.00009 0.00000 0.00052 0.00074 2.05258 A9 2.05208 -0.00012 0.00000 -0.01015 -0.00945 2.04264 A10 1.80365 0.00001 0.00000 0.02083 0.01742 1.82107 A11 2.09011 -0.00005 0.00000 -0.02060 -0.02088 2.06923 A12 2.07395 -0.00001 0.00000 -0.00048 -0.00033 2.07362 A13 1.76117 0.00014 0.00000 0.03227 0.03463 1.79580 A14 1.59404 -0.00003 0.00000 -0.00414 -0.00377 1.59027 A15 2.00242 0.00000 0.00000 -0.00361 -0.00418 1.99824 A16 1.80298 -0.00006 0.00000 -0.00299 -0.00637 1.79662 A17 1.59397 0.00002 0.00000 0.01977 0.02013 1.61410 A18 1.76258 0.00011 0.00000 -0.00651 -0.00439 1.75819 A19 2.07632 -0.00003 0.00000 -0.00811 -0.00806 2.06826 A20 2.08729 0.00003 0.00000 0.01152 0.01222 2.09951 A21 2.00270 -0.00003 0.00000 -0.00899 -0.00922 1.99348 A22 2.12468 0.00014 0.00000 0.00668 0.00416 2.12884 A23 2.04992 -0.00008 0.00000 -0.00210 -0.00093 2.04899 A24 2.04978 -0.00008 0.00000 -0.00909 -0.00824 2.04154 A25 1.80283 0.00002 0.00000 0.01460 0.01019 1.81302 A26 1.59606 -0.00004 0.00000 -0.01964 -0.01818 1.57788 A27 1.76266 0.00008 0.00000 0.03405 0.03599 1.79865 A28 2.07544 0.00000 0.00000 0.00878 0.00913 2.08457 A29 2.08780 -0.00003 0.00000 -0.01657 -0.01634 2.07146 A30 2.00204 0.00000 0.00000 -0.00716 -0.00740 1.99464 D1 1.13214 -0.00007 0.00000 0.06776 0.06692 1.19906 D2 -1.64356 0.00008 0.00000 0.10906 0.10924 -1.53432 D3 3.07322 0.00001 0.00000 0.06453 0.06330 3.13651 D4 0.29752 0.00016 0.00000 0.10583 0.10561 0.40313 D5 -0.59781 -0.00007 0.00000 0.04322 0.04339 -0.55442 D6 2.90967 0.00007 0.00000 0.08452 0.08571 2.99538 D7 0.00058 0.00001 0.00000 -0.16125 -0.16126 -0.16068 D8 -2.09721 0.00002 0.00000 -0.16717 -0.16713 -2.26434 D9 2.16974 0.00002 0.00000 -0.15947 -0.15936 2.01037 D10 -2.17128 0.00004 0.00000 -0.16888 -0.16880 -2.34008 D11 2.01411 0.00005 0.00000 -0.17481 -0.17468 1.83944 D12 -0.00213 0.00005 0.00000 -0.16711 -0.16690 -0.16903 D13 2.09611 0.00003 0.00000 -0.17272 -0.17278 1.92333 D14 -0.00168 0.00004 0.00000 -0.17864 -0.17865 -0.18033 D15 -2.01792 0.00004 0.00000 -0.17094 -0.17088 -2.18880 D16 -1.13397 0.00012 0.00000 0.07753 0.07926 -1.05471 D17 -3.07258 -0.00004 0.00000 0.03244 0.03412 -3.03846 D18 0.59529 0.00009 0.00000 0.08485 0.08507 0.68036 D19 1.64168 -0.00002 0.00000 0.03836 0.03921 1.68089 D20 -0.29693 -0.00018 0.00000 -0.00673 -0.00593 -0.30286 D21 -2.91225 -0.00005 0.00000 0.04568 0.04502 -2.86722 D22 0.00343 -0.00002 0.00000 -0.13826 -0.13809 -0.13466 D23 2.10157 -0.00005 0.00000 -0.14152 -0.14178 1.95979 D24 -2.16518 -0.00007 0.00000 -0.14704 -0.14721 -2.31239 D25 2.17482 -0.00002 0.00000 -0.13916 -0.13863 2.03619 D26 -2.01023 -0.00005 0.00000 -0.14242 -0.14231 -2.15254 D27 0.00621 -0.00007 0.00000 -0.14794 -0.14774 -0.14154 D28 -2.09237 -0.00001 0.00000 -0.13999 -0.13955 -2.23192 D29 0.00577 -0.00004 0.00000 -0.14325 -0.14324 -0.13747 D30 2.02221 -0.00006 0.00000 -0.14876 -0.14867 1.87354 D31 1.13106 -0.00011 0.00000 0.03609 0.03417 1.16523 D32 -1.63946 -0.00002 0.00000 0.05176 0.05085 -1.58861 D33 -0.59849 -0.00009 0.00000 0.01703 0.01672 -0.58177 D34 2.91417 0.00000 0.00000 0.03271 0.03339 2.94757 D35 3.06963 -0.00001 0.00000 0.03133 0.02995 3.09958 D36 0.29911 0.00008 0.00000 0.04701 0.04663 0.34574 D37 -1.13303 0.00010 0.00000 0.10802 0.10860 -1.02443 D38 0.59862 0.00007 0.00000 0.09629 0.09609 0.69471 D39 -3.07184 0.00001 0.00000 0.06328 0.06462 -3.00721 D40 1.63752 0.00001 0.00000 0.09375 0.09345 1.73097 D41 -2.91401 -0.00002 0.00000 0.08203 0.08094 -2.83307 D42 -0.30129 -0.00008 0.00000 0.04902 0.04947 -0.25181 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.302738 0.001800 NO RMS Displacement 0.094971 0.001200 NO Predicted change in Energy=-3.216506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541053 -1.499598 1.987008 2 6 0 1.386850 -0.910152 1.075534 3 6 0 1.030818 0.234884 0.410938 4 6 0 -0.718762 -0.303271 -0.663363 5 6 0 -0.796188 -1.681310 -0.463858 6 6 0 -1.045375 -2.229777 0.785712 7 1 0 0.834744 -2.398643 2.494557 8 1 0 2.132539 -1.531867 0.613170 9 1 0 -0.311939 -2.314509 -1.187193 10 1 0 -1.761928 -1.761728 1.434082 11 1 0 -0.970256 -3.295825 0.905849 12 1 0 -0.111747 -0.859071 2.551168 13 1 0 1.681025 0.604419 -0.359725 14 1 0 0.494495 0.996903 0.943959 15 1 0 -1.340631 0.337990 -0.063851 16 1 0 -0.486174 0.091520 -1.635478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376083 0.000000 3 C 2.394220 1.370968 0.000000 4 C 3.169038 2.797441 2.122443 0.000000 5 C 2.797852 2.780301 2.788372 1.394557 0.000000 6 C 2.119676 2.782288 3.244316 2.432678 1.387205 7 H 1.073379 2.129331 3.363833 4.095903 3.453509 8 H 2.102689 1.075343 2.091912 3.356920 3.124063 9 H 3.386329 3.158803 3.294909 2.117777 1.076406 10 H 2.382889 3.281546 3.582278 2.759451 2.131032 11 H 2.584452 3.358003 4.088415 3.388371 2.124395 12 H 1.074569 2.103782 2.661348 3.318221 3.199206 13 H 3.351653 2.107233 1.073894 2.583617 3.372238 14 H 2.706037 2.109614 1.073512 2.397067 3.289474 15 H 3.335189 3.208615 2.420708 1.075802 2.129318 16 H 4.087696 3.444002 2.551399 1.074693 2.147494 6 7 8 9 10 6 C 0.000000 7 H 2.546274 0.000000 8 H 3.258219 2.444420 0.000000 9 H 2.106529 3.857103 3.135173 0.000000 10 H 1.073733 2.876278 3.986679 3.046164 0.000000 11 H 1.075423 2.566506 3.581138 2.403578 1.805334 12 H 2.422257 1.808129 3.040611 4.016680 2.187640 13 H 4.096090 4.228652 2.390420 3.629980 4.546463 14 H 3.578786 3.748314 3.031055 4.019651 3.597459 15 H 2.720728 4.332074 4.002204 3.058733 2.613448 16 H 3.400484 5.000292 3.814376 2.453628 3.805822 11 12 13 14 15 11 H 0.000000 12 H 3.062987 0.000000 13 H 4.882917 3.718754 0.000000 14 H 4.535909 2.528891 1.805960 0.000000 15 H 3.779168 3.127529 3.047775 2.194889 0.000000 16 H 4.262251 4.309504 2.566586 2.904294 1.805784 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 -0.928225 1.276288 0.245392 2 6 0 -1.375480 0.154980 -0.415089 3 6 0 -1.185743 -1.099816 0.103601 4 6 0 0.922735 -1.296015 0.247102 5 6 0 1.387644 -0.153373 -0.403298 6 6 0 1.181227 1.118969 0.109415 7 1 0 -1.081577 2.250578 -0.178147 8 1 0 -1.520871 0.227614 -1.478080 9 1 0 1.580865 -0.228672 -1.459539 10 1 0 1.269229 1.282422 1.166979 11 1 0 1.449814 1.968207 -0.493238 12 1 0 -0.912867 1.251723 1.319570 13 1 0 -1.465449 -1.948950 -0.491364 14 1 0 -1.292205 -1.243592 1.162101 15 1 0 0.896095 -1.299568 1.322568 16 1 0 1.064017 -2.265959 -0.193593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417210 3.7900821 2.3972338 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 229.2557957700 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998701 -0.000536 0.002252 0.050902 Ang= -5.84 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=4724519. 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) = -231.601405255 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 -0.000225918 -0.001977799 0.005212280 2 6 0.003411269 -0.009178071 -0.000085207 3 6 -0.000703519 0.011719515 -0.003965520 4 6 -0.001777062 -0.011369479 0.002015030 5 6 0.000101361 0.009143495 -0.000081608 6 6 -0.000830031 0.002558359 -0.002941665 7 1 -0.000436523 -0.001171755 -0.000816537 8 1 0.001746546 -0.000915986 0.001506243 9 1 0.000647822 0.001039578 -0.000439792 10 1 0.000123088 0.001020377 -0.000052039 11 1 -0.000192033 0.000745926 0.000263564 12 1 -0.000301933 -0.000636556 0.001092470 13 1 -0.001218391 0.001157829 -0.001295383 14 1 -0.001187383 0.000542164 -0.000397518 15 1 0.000396389 -0.000913851 -0.000114162 16 1 0.000446316 -0.001763743 0.000099844 ------------------------------------------------------------------- Cartesian Forces: Max 0.011719515 RMS 0.003356444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013078230 RMS 0.002225669 Search for a saddle point. Step number 52 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 33 34 35 51 52 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06525 0.00223 0.01054 0.01716 0.01940 Eigenvalues --- 0.02589 0.03596 0.04207 0.05145 0.05934 Eigenvalues --- 0.06191 0.06291 0.06421 0.06482 0.07234 Eigenvalues --- 0.07818 0.08209 0.08307 0.08526 0.08988 Eigenvalues --- 0.09468 0.10480 0.15072 0.15435 0.16066 Eigenvalues --- 0.17248 0.19330 0.28165 0.37149 0.37198 Eigenvalues --- 0.37225 0.37231 0.37232 0.37234 0.37271 Eigenvalues --- 0.37286 0.37303 0.37413 0.37879 0.45173 Eigenvalues --- 0.51874 0.648371000.000001000.000001000.00000 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 R2 D20 D36 D33 1 0.54204 -0.51025 0.17221 -0.15971 0.15533 D6 D41 R1 D18 D17 1 -0.14551 0.14524 0.14360 -0.13760 0.13433 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03012 0.14360 0.00065 -0.06525 2 R2 -0.59380 -0.51025 0.00149 0.00223 3 R3 0.00000 0.00210 0.00220 0.01054 4 R4 0.00000 0.00402 0.00038 0.01716 5 R5 -0.03384 -0.10701 0.00035 0.01940 6 R6 0.00000 0.03111 -0.00139 0.02589 7 R7 0.59340 0.54204 0.00028 0.03596 8 R8 0.00000 -0.00435 -0.00027 0.04207 9 R9 0.00000 -0.00126 0.00022 0.05145 10 R10 -0.02916 -0.10857 0.00060 0.05934 11 R11 0.00000 -0.00224 -0.00009 0.06191 12 R12 0.00000 -0.00465 0.00010 0.06291 13 R13 0.03301 0.12909 0.00079 0.06421 14 R14 0.00000 0.04426 -0.00130 0.06482 15 R15 0.00000 0.00202 0.00033 0.07234 16 R16 0.00000 0.00146 0.00023 0.07818 17 A1 0.12568 0.08510 -0.00035 0.08209 18 A2 -0.03649 -0.01860 -0.00193 0.08307 19 A3 0.01260 -0.04251 0.00075 0.08526 20 A4 0.01351 -0.04578 0.00044 0.08988 21 A5 -0.04859 0.12857 0.00062 0.09468 22 A6 -0.02749 -0.02668 0.00080 0.10480 23 A7 0.00905 -0.02028 -0.00188 0.15072 24 A8 0.00154 0.00965 0.00023 0.15435 25 A9 -0.01052 0.02359 -0.00035 0.16066 26 A10 -0.12345 -0.09586 0.00023 0.17248 27 A11 0.03414 0.06264 -0.00059 0.19330 28 A12 -0.00787 0.05143 -0.00053 0.28165 29 A13 -0.01365 -0.05994 0.00607 0.37149 30 A14 0.04674 -0.10236 0.00117 0.37198 31 A15 0.02731 0.02848 0.00006 0.37225 32 A16 -0.10354 -0.10308 0.00027 0.37231 33 A17 0.04737 -0.11245 -0.00028 0.37232 34 A18 -0.02681 -0.04160 0.00006 0.37234 35 A19 -0.01649 0.06560 -0.00080 0.37271 36 A20 0.03681 0.03550 0.00089 0.37286 37 A21 0.02548 0.03221 -0.00112 0.37303 38 A22 -0.00832 -0.01551 0.00093 0.37413 39 A23 -0.00110 0.02232 0.01914 0.37879 40 A24 0.00950 0.00428 0.00009 0.45173 41 A25 0.10290 0.08208 -0.00002 0.51874 42 A26 -0.04541 0.10911 0.00219 0.64837 43 A27 0.02577 -0.01723 0.000001000.00000 44 A28 0.01203 -0.03329 0.000001000.00000 45 A29 -0.03436 -0.03557 0.000001000.00000 46 A30 -0.02504 -0.02427 0.000001000.00000 47 D1 0.05775 0.08221 0.000001000.00000 48 D2 0.06009 0.04107 0.000001000.00000 49 D3 0.14722 0.07689 0.000001000.00000 50 D4 0.14955 0.03576 0.000001000.00000 51 D5 0.03799 -0.10437 0.000001000.00000 52 D6 0.04033 -0.14551 0.000001000.00000 53 D7 -0.00294 -0.02745 0.000001000.00000 54 D8 -0.01809 -0.03717 0.000001000.00000 55 D9 0.01656 -0.03838 0.000001000.00000 56 D10 -0.01806 -0.02127 0.000001000.00000 57 D11 -0.03321 -0.03098 0.000001000.00000 58 D12 0.00144 -0.03220 0.000001000.00000 59 D13 0.01948 -0.01700 0.000001000.00000 60 D14 0.00433 -0.02672 0.000001000.00000 61 D15 0.03897 -0.02793 0.000001000.00000 62 D16 0.06168 0.02409 0.000001000.00000 63 D17 0.14827 0.13433 0.000001000.00000 64 D18 0.04067 -0.13760 0.000001000.00000 65 D19 0.06201 0.06197 0.000001000.00000 66 D20 0.14860 0.17221 0.000001000.00000 67 D21 0.04100 -0.09972 0.000001000.00000 68 D22 0.01152 0.00522 0.000001000.00000 69 D23 -0.01083 0.02210 0.000001000.00000 70 D24 0.02256 0.02360 0.000001000.00000 71 D25 -0.01220 0.00450 0.000001000.00000 72 D26 -0.03456 0.02138 0.000001000.00000 73 D27 -0.00117 0.02288 0.000001000.00000 74 D28 0.02653 -0.00077 0.000001000.00000 75 D29 0.00418 0.01612 0.000001000.00000 76 D30 0.03757 0.01762 0.000001000.00000 77 D31 -0.05226 -0.01732 0.000001000.00000 78 D32 -0.05466 -0.05092 0.000001000.00000 79 D33 -0.04161 0.15533 0.000001000.00000 80 D34 -0.04400 0.12174 0.000001000.00000 81 D35 -0.14229 -0.12612 0.000001000.00000 82 D36 -0.14468 -0.15971 0.000001000.00000 83 D37 -0.05664 -0.06124 0.000001000.00000 84 D38 -0.04442 0.10798 0.000001000.00000 85 D39 -0.14389 -0.07950 0.000001000.00000 86 D40 -0.05646 -0.02398 0.000001000.00000 87 D41 -0.04423 0.14524 0.000001000.00000 88 D42 -0.14370 -0.04224 0.000001000.00000 RFO step: Lambda0=6.417775990D-06 Lambda=-2.18246378D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04834531 RMS(Int)= 0.00098193 Iteration 2 RMS(Cart)= 0.00127320 RMS(Int)= 0.00033105 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00033105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60042 0.00448 0.00000 0.00895 0.00897 2.60939 R2 4.00561 0.00057 0.00000 0.04347 0.04355 4.04916 R3 2.02839 0.00048 0.00000 0.00098 0.00098 2.02937 R4 2.03064 0.00038 0.00000 -0.00006 -0.00006 2.03058 R5 2.59075 0.01308 0.00000 0.02826 0.02833 2.61909 R6 2.03210 0.00109 0.00000 0.00142 0.00142 2.03353 R7 4.01084 0.00062 0.00000 0.03577 0.03570 4.04653 R8 2.02936 0.00059 0.00000 0.00070 0.00070 2.03006 R9 2.02864 0.00078 0.00000 0.00144 0.00144 2.03009 R10 2.63533 -0.01219 0.00000 -0.03051 -0.03062 2.60471 R11 2.03297 -0.00084 0.00000 -0.00282 -0.00282 2.03015 R12 2.03088 -0.00064 0.00000 -0.00182 -0.00182 2.02905 R13 2.62144 -0.00201 0.00000 -0.01055 -0.01053 2.61090 R14 2.03411 -0.00002 0.00000 -0.00167 -0.00167 2.03244 R15 2.02906 0.00033 0.00000 0.00071 0.00071 2.02978 R16 2.03225 -0.00072 0.00000 -0.00267 -0.00267 2.02959 A1 1.80512 -0.00246 0.00000 -0.00414 -0.00533 1.79979 A2 2.09880 0.00035 0.00000 -0.00341 -0.00324 2.09555 A3 2.05535 0.00084 0.00000 0.01454 0.01448 2.06983 A4 1.75609 0.00126 0.00000 0.00286 0.00322 1.75931 A5 1.61902 -0.00025 0.00000 -0.02151 -0.02090 1.59812 A6 2.00120 -0.00039 0.00000 0.00079 0.00060 2.00180 A7 2.11675 -0.00134 0.00000 0.00801 0.00753 2.12428 A8 2.05258 -0.00016 0.00000 -0.00404 -0.00427 2.04832 A9 2.04264 0.00142 0.00000 0.00804 0.00812 2.05076 A10 1.82107 -0.00322 0.00000 -0.01196 -0.01256 1.80852 A11 2.06923 0.00149 0.00000 0.01226 0.01195 2.08118 A12 2.07362 0.00075 0.00000 0.00745 0.00736 2.08099 A13 1.79580 -0.00015 0.00000 -0.01964 -0.01895 1.77685 A14 1.59027 0.00073 0.00000 -0.00654 -0.00663 1.58364 A15 1.99824 -0.00076 0.00000 0.00126 0.00093 1.99917 A16 1.79662 0.00345 0.00000 0.00597 0.00518 1.80179 A17 1.61410 -0.00096 0.00000 -0.01043 -0.01045 1.60366 A18 1.75819 -0.00127 0.00000 -0.00054 0.00006 1.75825 A19 2.06826 -0.00055 0.00000 -0.00011 -0.00012 2.06814 A20 2.09951 -0.00111 0.00000 -0.00623 -0.00602 2.09348 A21 1.99348 0.00099 0.00000 0.00901 0.00895 2.00244 A22 2.12884 0.00015 0.00000 -0.00179 -0.00257 2.12628 A23 2.04899 -0.00089 0.00000 -0.00144 -0.00109 2.04789 A24 2.04154 0.00095 0.00000 0.00858 0.00879 2.05033 A25 1.81302 0.00260 0.00000 -0.00205 -0.00325 1.80977 A26 1.57788 -0.00021 0.00000 0.00379 0.00428 1.58216 A27 1.79865 -0.00193 0.00000 -0.02320 -0.02276 1.77589 A28 2.08457 -0.00050 0.00000 -0.00334 -0.00329 2.08127 A29 2.07146 -0.00017 0.00000 0.00887 0.00894 2.08040 A30 1.99464 0.00036 0.00000 0.00581 0.00566 2.00030 D1 1.19906 -0.00171 0.00000 -0.03904 -0.03905 1.16001 D2 -1.53432 -0.00183 0.00000 -0.07360 -0.07331 -1.60763 D3 3.13651 -0.00173 0.00000 -0.04006 -0.04036 3.09616 D4 0.40313 -0.00184 0.00000 -0.07462 -0.07462 0.32851 D5 -0.55442 -0.00028 0.00000 -0.01620 -0.01604 -0.57046 D6 2.99538 -0.00039 0.00000 -0.05076 -0.05030 2.94508 D7 -0.16068 -0.00006 0.00000 0.08513 0.08507 -0.07561 D8 -2.26434 0.00012 0.00000 0.08783 0.08776 -2.17658 D9 2.01037 0.00003 0.00000 0.08354 0.08346 2.09383 D10 -2.34008 -0.00001 0.00000 0.08931 0.08939 -2.25070 D11 1.83944 0.00018 0.00000 0.09201 0.09208 1.93152 D12 -0.16903 0.00008 0.00000 0.08772 0.08777 -0.08126 D13 1.92333 0.00027 0.00000 0.09307 0.09310 2.01643 D14 -0.18033 0.00046 0.00000 0.09576 0.09579 -0.08454 D15 -2.18880 0.00037 0.00000 0.09148 0.09149 -2.09731 D16 -1.05471 -0.00039 0.00000 -0.03667 -0.03602 -1.09073 D17 -3.03846 0.00130 0.00000 -0.01001 -0.00954 -3.04800 D18 0.68036 -0.00119 0.00000 -0.04905 -0.04898 0.63138 D19 1.68089 -0.00062 0.00000 -0.00499 -0.00448 1.67641 D20 -0.30286 0.00107 0.00000 0.02167 0.02201 -0.28085 D21 -2.86722 -0.00142 0.00000 -0.01737 -0.01744 -2.88466 D22 -0.13466 0.00035 0.00000 0.06043 0.06054 -0.07412 D23 1.95979 0.00013 0.00000 0.05838 0.05830 2.01809 D24 -2.31239 0.00075 0.00000 0.06517 0.06511 -2.24728 D25 2.03619 0.00050 0.00000 0.05968 0.05990 2.09609 D26 -2.15254 0.00028 0.00000 0.05763 0.05765 -2.09489 D27 -0.14154 0.00090 0.00000 0.06441 0.06447 -0.07707 D28 -2.23192 -0.00011 0.00000 0.05670 0.05689 -2.17503 D29 -0.13747 -0.00033 0.00000 0.05465 0.05465 -0.08282 D30 1.87354 0.00029 0.00000 0.06143 0.06146 1.93500 D31 1.16523 0.00067 0.00000 -0.00379 -0.00444 1.16080 D32 -1.58861 -0.00017 0.00000 -0.02122 -0.02158 -1.61019 D33 -0.58177 -0.00005 0.00000 0.00507 0.00492 -0.57685 D34 2.94757 -0.00089 0.00000 -0.01237 -0.01222 2.93534 D35 3.09958 0.00102 0.00000 -0.00313 -0.00353 3.09605 D36 0.34574 0.00018 0.00000 -0.02057 -0.02067 0.32507 D37 -1.02443 -0.00170 0.00000 -0.06654 -0.06655 -1.09099 D38 0.69471 -0.00053 0.00000 -0.06437 -0.06451 0.63021 D39 -3.00721 -0.00104 0.00000 -0.04064 -0.04034 -3.04755 D40 1.73097 -0.00125 0.00000 -0.05126 -0.05146 1.67951 D41 -2.83307 -0.00009 0.00000 -0.04909 -0.04941 -2.88248 D42 -0.25181 -0.00059 0.00000 -0.02536 -0.02525 -0.27706 Item Value Threshold Converged? Maximum Force 0.013078 0.000450 NO RMS Force 0.002226 0.000300 NO Maximum Displacement 0.166057 0.001800 NO RMS Displacement 0.048377 0.001200 NO Predicted change in Energy=-1.251846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573443 -1.532587 1.990299 2 6 0 1.396893 -0.908006 1.074595 3 6 0 1.016525 0.258137 0.429366 4 6 0 -0.712412 -0.326237 -0.690719 5 6 0 -0.793150 -1.683002 -0.461532 6 6 0 -1.073798 -2.194976 0.790676 7 1 0 0.876992 -2.457550 2.443681 8 1 0 2.164091 -1.504220 0.612084 9 1 0 -0.303307 -2.332702 -1.164873 10 1 0 -1.763511 -1.673854 1.428204 11 1 0 -1.040838 -3.257820 0.941597 12 1 0 -0.073953 -0.926452 2.597016 13 1 0 1.649202 0.663379 -0.338450 14 1 0 0.439714 0.989582 0.964479 15 1 0 -1.346156 0.328331 -0.121470 16 1 0 -0.451211 0.037944 -1.666445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380828 0.000000 3 C 2.416512 1.385961 0.000000 4 C 3.208826 2.811397 2.141333 0.000000 5 C 2.810993 2.785066 2.799401 1.378353 0.000000 6 C 2.142723 2.800217 3.243110 2.411912 1.381631 7 H 1.073896 2.132084 3.384064 4.110130 3.439413 8 H 2.104862 1.076096 2.110971 3.370343 3.151173 9 H 3.371052 3.152088 3.316022 2.101925 1.075521 10 H 2.407750 3.271042 3.529712 2.722263 2.124332 11 H 2.584978 3.388488 4.105737 3.371424 2.123717 12 H 1.074535 2.116953 2.700204 3.402512 3.231769 13 H 3.376773 2.128287 1.074263 2.584696 3.389062 14 H 2.726083 2.128181 1.074276 2.407998 3.270499 15 H 3.406970 3.237810 2.427057 1.074307 2.113509 16 H 4.109533 3.438547 2.568104 1.073729 2.128472 6 7 8 9 10 6 C 0.000000 7 H 2.570399 0.000000 8 H 3.315564 2.433148 0.000000 9 H 2.106371 3.798731 3.151509 0.000000 10 H 1.074111 2.935580 4.015082 3.048003 0.000000 11 H 1.074011 2.564130 3.668141 2.415991 1.807758 12 H 2.423161 1.808886 3.046738 4.022679 2.186170 13 H 4.106075 4.251677 2.422213 3.670390 4.497814 14 H 3.530204 3.776503 3.052328 4.015444 3.487568 15 H 2.696900 4.391301 4.027180 3.042584 2.566013 16 H 3.378016 4.988462 3.796020 2.427634 3.772166 11 12 13 14 15 11 H 0.000000 12 H 3.018369 0.000000 13 H 4.924494 3.756831 0.000000 14 H 4.498109 2.569089 1.807454 0.000000 15 H 3.752840 3.253175 3.021837 2.192229 0.000000 16 H 4.244008 4.387423 2.562513 2.936174 1.808922 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 -1.035416 1.226806 0.212641 2 6 0 -1.392523 0.048673 -0.412791 3 6 0 -1.105017 -1.187717 0.143598 4 6 0 1.034917 -1.224783 0.211548 5 6 0 1.390865 -0.048002 -0.411625 6 6 0 1.105753 1.185100 0.142519 7 1 0 -1.233989 2.169492 -0.261874 8 1 0 -1.573150 0.086587 -1.472941 9 1 0 1.573644 -0.085719 -1.470830 10 1 0 1.155224 1.305412 1.208723 11 1 0 1.323593 2.074637 -0.418524 12 1 0 -1.029026 1.257400 1.286721 13 1 0 -1.322611 -2.078463 -0.416104 14 1 0 -1.154757 -1.307464 1.210020 15 1 0 1.035587 -1.256664 1.285382 16 1 0 1.234010 -2.165680 -0.265914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5333167 3.7508328 2.3765480 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 228.7275390685 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= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999316 0.000544 -0.002208 -0.036915 Ang= 4.24 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=4724519. 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) = -231.602575752 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 0.000218375 0.000825819 -0.000211027 2 6 -0.001385002 0.002175716 -0.001074535 3 6 0.000091737 -0.002482454 0.001005015 4 6 0.000031518 0.002482193 -0.000107716 5 6 0.000208439 -0.002228979 0.000527239 6 6 -0.000460865 -0.000270706 0.000213331 7 1 0.000099471 -0.000154966 -0.000583493 8 1 0.000207810 0.000125425 -0.000183352 9 1 0.000411799 -0.000571320 -0.000257234 10 1 0.000114813 0.000352768 -0.000297357 11 1 -0.000177977 -0.000041048 0.000418698 12 1 0.000254375 -0.000210045 0.000267418 13 1 -0.000167084 0.000104464 0.000081627 14 1 0.000106341 -0.000544359 0.000421129 15 1 0.000113996 0.000541049 -0.000174491 16 1 0.000332254 -0.000103556 -0.000045251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002482454 RMS 0.000793077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002960172 RMS 0.000491641 Search for a saddle point. Step number 53 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06697 0.00104 0.01046 0.01686 0.01930 Eigenvalues --- 0.02719 0.03617 0.04204 0.05127 0.05962 Eigenvalues --- 0.06215 0.06266 0.06351 0.06463 0.07215 Eigenvalues --- 0.07815 0.08231 0.08346 0.08552 0.08967 Eigenvalues --- 0.09469 0.10504 0.15207 0.15320 0.16124 Eigenvalues --- 0.17314 0.19270 0.28307 0.37183 0.37215 Eigenvalues --- 0.37226 0.37232 0.37233 0.37234 0.37272 Eigenvalues --- 0.37289 0.37307 0.37423 0.38619 0.45234 Eigenvalues --- 0.52218 0.647401000.000001000.000001000.00000 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 R2 D20 D36 D33 1 0.53319 -0.52481 0.16233 -0.15159 0.14809 R1 D41 D6 D18 D17 1 0.14552 0.14409 -0.13998 -0.13635 0.13609 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03127 0.14552 -0.00029 -0.06697 2 R2 -0.59401 -0.52481 0.00125 0.00104 3 R3 0.00000 0.00203 0.00005 0.01046 4 R4 0.00000 0.00451 -0.00003 0.01686 5 R5 -0.03321 -0.10405 -0.00017 0.01930 6 R6 0.00000 0.03084 -0.00041 0.02719 7 R7 0.59318 0.53319 -0.00027 0.03617 8 R8 0.00000 -0.00411 0.00017 0.04204 9 R9 0.00000 -0.00093 -0.00008 0.05127 10 R10 -0.02984 -0.11080 0.00007 0.05962 11 R11 0.00000 -0.00236 -0.00006 0.06215 12 R12 0.00000 -0.00458 0.00001 0.06266 13 R13 0.03186 0.13183 0.00001 0.06351 14 R14 0.00000 0.04320 0.00027 0.06463 15 R15 0.00000 0.00242 -0.00008 0.07215 16 R16 0.00000 0.00128 -0.00006 0.07815 17 A1 0.12481 0.08705 0.00004 0.08231 18 A2 -0.03468 -0.01832 0.00036 0.08346 19 A3 0.01316 -0.04225 -0.00013 0.08552 20 A4 0.01389 -0.04585 -0.00020 0.08967 21 A5 -0.04893 0.13033 -0.00004 0.09469 22 A6 -0.02709 -0.02560 -0.00013 0.10504 23 A7 0.00436 -0.02609 0.00039 0.15207 24 A8 0.00346 0.00971 0.00023 0.15320 25 A9 -0.00784 0.02427 -0.00040 0.16124 26 A10 -0.12369 -0.09746 -0.00029 0.17314 27 A11 0.03340 0.05974 -0.00024 0.19270 28 A12 -0.01076 0.04753 -0.00031 0.28307 29 A13 -0.01392 -0.05853 -0.00049 0.37183 30 A14 0.04804 -0.09823 -0.00033 0.37215 31 A15 0.02693 0.02339 -0.00013 0.37226 32 A16 -0.10368 -0.10013 -0.00007 0.37232 33 A17 0.04621 -0.11113 -0.00013 0.37233 34 A18 -0.02607 -0.03917 0.00006 0.37234 35 A19 -0.01538 0.06277 0.00010 0.37272 36 A20 0.03530 0.03515 -0.00019 0.37289 37 A21 0.02543 0.03039 -0.00007 0.37307 38 A22 -0.00404 -0.01521 -0.00026 0.37423 39 A23 -0.00285 0.02057 0.00408 0.38619 40 A24 0.00691 0.00310 -0.00008 0.45234 41 A25 0.10352 0.08590 0.00096 0.52218 42 A26 -0.04573 0.11106 0.00056 0.64740 43 A27 0.02553 -0.01802 0.000001000.00000 44 A28 0.01350 -0.03251 0.000001000.00000 45 A29 -0.03387 -0.03663 0.000001000.00000 46 A30 -0.02515 -0.02253 0.000001000.00000 47 D1 0.05820 0.08118 0.000001000.00000 48 D2 0.05993 0.05198 0.000001000.00000 49 D3 0.14769 0.07705 0.000001000.00000 50 D4 0.14941 0.04786 0.000001000.00000 51 D5 0.03829 -0.11078 0.000001000.00000 52 D6 0.04002 -0.13998 0.000001000.00000 53 D7 0.00063 -0.02411 0.000001000.00000 54 D8 -0.01636 -0.03577 0.000001000.00000 55 D9 0.01742 -0.03677 0.000001000.00000 56 D10 -0.01604 -0.01914 0.000001000.00000 57 D11 -0.03302 -0.03079 0.000001000.00000 58 D12 0.00076 -0.03180 0.000001000.00000 59 D13 0.02104 -0.01658 0.000001000.00000 60 D14 0.00405 -0.02824 0.000001000.00000 61 D15 0.03783 -0.02925 0.000001000.00000 62 D16 0.06065 0.02387 0.000001000.00000 63 D17 0.14860 0.13609 0.000001000.00000 64 D18 0.03980 -0.13635 0.000001000.00000 65 D19 0.06123 0.05012 0.000001000.00000 66 D20 0.14918 0.16233 0.000001000.00000 67 D21 0.04038 -0.11010 0.000001000.00000 68 D22 0.00768 0.00257 0.000001000.00000 69 D23 -0.01287 0.01840 0.000001000.00000 70 D24 0.02035 0.01945 0.000001000.00000 71 D25 -0.01308 0.00259 0.000001000.00000 72 D26 -0.03363 0.01842 0.000001000.00000 73 D27 -0.00041 0.01947 0.000001000.00000 74 D28 0.02443 -0.00328 0.000001000.00000 75 D29 0.00388 0.01254 0.000001000.00000 76 D30 0.03710 0.01360 0.000001000.00000 77 D31 -0.05425 -0.02195 0.000001000.00000 78 D32 -0.05578 -0.04861 0.000001000.00000 79 D33 -0.04274 0.14809 0.000001000.00000 80 D34 -0.04427 0.12143 0.000001000.00000 81 D35 -0.14334 -0.12493 0.000001000.00000 82 D36 -0.14487 -0.15159 0.000001000.00000 83 D37 -0.05601 -0.05967 0.000001000.00000 84 D38 -0.04365 0.11388 0.000001000.00000 85 D39 -0.14391 -0.07958 0.000001000.00000 86 D40 -0.05645 -0.02946 0.000001000.00000 87 D41 -0.04409 0.14409 0.000001000.00000 88 D42 -0.14434 -0.04936 0.000001000.00000 RFO step: Lambda0=1.293382637D-06 Lambda=-8.76525512D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08215706 RMS(Int)= 0.00268271 Iteration 2 RMS(Cart)= 0.00349099 RMS(Int)= 0.00082372 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00082372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60939 -0.00066 0.00000 0.00113 0.00114 2.61052 R2 4.04916 0.00001 0.00000 0.00016 -0.00009 4.04907 R3 2.02937 -0.00008 0.00000 -0.00015 -0.00015 2.02922 R4 2.03058 -0.00012 0.00000 -0.00183 -0.00183 2.02875 R5 2.61909 -0.00296 0.00000 -0.03063 -0.03059 2.58850 R6 2.03353 0.00016 0.00000 0.00126 0.00126 2.03479 R7 4.04653 -0.00065 0.00000 0.01566 0.01591 4.06244 R8 2.03006 -0.00012 0.00000 -0.00170 -0.00170 2.02836 R9 2.03009 -0.00022 0.00000 -0.00149 -0.00149 2.02860 R10 2.60471 0.00245 0.00000 0.01799 0.01806 2.62277 R11 2.03015 0.00017 0.00000 0.00008 0.00008 2.03023 R12 2.02905 0.00009 0.00000 0.00075 0.00075 2.02980 R13 2.61090 0.00013 0.00000 0.00044 0.00032 2.61122 R14 2.03244 0.00070 0.00000 0.00546 0.00546 2.03790 R15 2.02978 -0.00008 0.00000 -0.00023 -0.00023 2.02955 R16 2.02959 0.00009 0.00000 -0.00004 -0.00004 2.02955 A1 1.79979 0.00038 0.00000 0.01273 0.00990 1.80969 A2 2.09555 0.00009 0.00000 -0.01283 -0.01245 2.08310 A3 2.06983 -0.00024 0.00000 0.00700 0.00723 2.07706 A4 1.75931 -0.00053 0.00000 0.00631 0.00803 1.76734 A5 1.59812 0.00027 0.00000 -0.00821 -0.00785 1.59028 A6 2.00180 0.00008 0.00000 0.00050 0.00031 2.00211 A7 2.12428 -0.00003 0.00000 0.00241 0.00073 2.12501 A8 2.04832 0.00029 0.00000 0.00926 0.00980 2.05812 A9 2.05076 -0.00020 0.00000 0.00033 0.00061 2.05138 A10 1.80852 0.00060 0.00000 -0.00446 -0.00719 1.80132 A11 2.08118 -0.00012 0.00000 0.01207 0.01244 2.09362 A12 2.08099 -0.00021 0.00000 -0.01203 -0.01192 2.06907 A13 1.77685 -0.00037 0.00000 -0.02349 -0.02226 1.75459 A14 1.58364 0.00004 0.00000 0.01321 0.01406 1.59770 A15 1.99917 0.00018 0.00000 0.00744 0.00731 2.00649 A16 1.80179 -0.00053 0.00000 -0.00234 -0.00503 1.79677 A17 1.60366 0.00017 0.00000 -0.01974 -0.01889 1.58476 A18 1.75825 -0.00003 0.00000 0.00421 0.00543 1.76368 A19 2.06814 0.00015 0.00000 0.01727 0.01741 2.08554 A20 2.09348 0.00019 0.00000 -0.00753 -0.00717 2.08631 A21 2.00244 -0.00013 0.00000 -0.00047 -0.00071 2.00172 A22 2.12628 -0.00048 0.00000 -0.00449 -0.00598 2.12030 A23 2.04789 0.00041 0.00000 0.00939 0.00988 2.05777 A24 2.05033 0.00002 0.00000 0.00021 0.00084 2.05117 A25 1.80977 -0.00057 0.00000 -0.01437 -0.01726 1.79251 A26 1.58216 0.00018 0.00000 0.02337 0.02384 1.60600 A27 1.77589 0.00016 0.00000 -0.02228 -0.02051 1.75538 A28 2.08127 0.00008 0.00000 -0.01254 -0.01233 2.06894 A29 2.08040 0.00008 0.00000 0.01603 0.01627 2.09667 A30 2.00030 -0.00003 0.00000 0.00336 0.00330 2.00360 D1 1.16001 0.00042 0.00000 -0.05000 -0.05123 1.10878 D2 -1.60763 0.00028 0.00000 -0.08617 -0.08681 -1.69444 D3 3.09616 0.00007 0.00000 -0.03915 -0.04020 3.05596 D4 0.32851 -0.00007 0.00000 -0.07532 -0.07577 0.25274 D5 -0.57046 -0.00005 0.00000 -0.05005 -0.05019 -0.62065 D6 2.94508 -0.00019 0.00000 -0.08622 -0.08576 2.85932 D7 -0.07561 0.00042 0.00000 0.13544 0.13526 0.05965 D8 -2.17658 0.00038 0.00000 0.14398 0.14411 -2.03247 D9 2.09383 0.00035 0.00000 0.13750 0.13771 2.23154 D10 -2.25070 0.00040 0.00000 0.14192 0.14165 -2.10905 D11 1.93152 0.00035 0.00000 0.15047 0.15050 2.08201 D12 -0.08126 0.00032 0.00000 0.14399 0.14410 0.06284 D13 2.01643 0.00032 0.00000 0.14249 0.14216 2.15859 D14 -0.08454 0.00027 0.00000 0.15103 0.15101 0.06647 D15 -2.09731 0.00024 0.00000 0.14455 0.14461 -1.95270 D16 -1.09073 -0.00035 0.00000 -0.06677 -0.06622 -1.15695 D17 -3.04800 -0.00025 0.00000 -0.04026 -0.03938 -3.08738 D18 0.63138 0.00000 0.00000 -0.05768 -0.05770 0.57367 D19 1.67641 -0.00010 0.00000 -0.02873 -0.02891 1.64751 D20 -0.28085 0.00000 0.00000 -0.00223 -0.00207 -0.28292 D21 -2.88466 0.00024 0.00000 -0.01964 -0.02039 -2.90505 D22 -0.07412 0.00018 0.00000 0.12457 0.12438 0.05026 D23 2.01809 0.00029 0.00000 0.13643 0.13631 2.15440 D24 -2.24728 0.00019 0.00000 0.13202 0.13198 -2.11529 D25 2.09609 0.00013 0.00000 0.12586 0.12578 2.22186 D26 -2.09489 0.00025 0.00000 0.13772 0.13771 -1.95718 D27 -0.07707 0.00014 0.00000 0.13331 0.13338 0.05631 D28 -2.17503 0.00029 0.00000 0.13399 0.13390 -2.04112 D29 -0.08282 0.00040 0.00000 0.14584 0.14584 0.06302 D30 1.93500 0.00030 0.00000 0.14143 0.14151 2.07651 D31 1.16080 0.00009 0.00000 -0.04096 -0.04165 1.11915 D32 -1.61019 0.00020 0.00000 -0.05663 -0.05667 -1.66686 D33 -0.57685 0.00016 0.00000 -0.02188 -0.02182 -0.59867 D34 2.93534 0.00027 0.00000 -0.03756 -0.03684 2.89850 D35 3.09605 -0.00024 0.00000 -0.04091 -0.04176 3.05429 D36 0.32507 -0.00013 0.00000 -0.05659 -0.05678 0.26828 D37 -1.09099 0.00002 0.00000 -0.07930 -0.07808 -1.16906 D38 0.63021 -0.00008 0.00000 -0.06424 -0.06406 0.56615 D39 -3.04755 0.00018 0.00000 -0.04930 -0.04814 -3.09569 D40 1.67951 -0.00001 0.00000 -0.06175 -0.06128 1.61823 D41 -2.88248 -0.00012 0.00000 -0.04669 -0.04726 -2.92974 D42 -0.27706 0.00015 0.00000 -0.03175 -0.03134 -0.30839 Item Value Threshold Converged? Maximum Force 0.002960 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.237895 0.001800 NO RMS Displacement 0.082194 0.001200 NO Predicted change in Energy=-6.156399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608786 -1.575239 1.963382 2 6 0 1.394875 -0.893463 1.054761 3 6 0 0.976709 0.273995 0.472985 4 6 0 -0.686423 -0.349021 -0.738328 5 6 0 -0.790784 -1.702769 -0.450641 6 6 0 -1.108924 -2.148513 0.818007 7 1 0 0.939434 -2.526535 2.335922 8 1 0 2.189714 -1.434401 0.569953 9 1 0 -0.306261 -2.399014 -1.116558 10 1 0 -1.760875 -1.547966 1.424437 11 1 0 -1.142609 -3.201477 1.026792 12 1 0 -0.005293 -1.015753 2.643404 13 1 0 1.589185 0.753696 -0.266520 14 1 0 0.351664 0.935660 1.042104 15 1 0 -1.331716 0.349286 -0.238135 16 1 0 -0.358959 -0.038518 -1.713058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381430 0.000000 3 C 2.403397 1.369775 0.000000 4 C 3.237347 2.800605 2.149753 0.000000 5 C 2.793307 2.774584 2.807972 1.387908 0.000000 6 C 2.142674 2.810731 3.215190 2.416373 1.381799 7 H 1.073815 2.125023 3.363761 4.103168 3.381889 8 H 2.112064 1.076764 2.097475 3.340930 3.161803 9 H 3.316918 3.142479 3.364169 2.118974 1.078408 10 H 2.430328 3.244040 3.423327 2.696195 2.116828 11 H 2.566950 3.430239 4.108177 3.385301 2.133710 12 H 1.073567 2.121134 2.708965 3.513485 3.265287 13 H 3.370102 2.120537 1.073364 2.572349 3.425255 14 H 2.686908 2.105740 1.073489 2.428573 3.239564 15 H 3.509419 3.263480 2.416647 1.074351 2.132767 16 H 4.100519 3.386398 2.580787 1.074125 2.133050 6 7 8 9 10 6 C 0.000000 7 H 2.577351 0.000000 8 H 3.384154 2.423758 0.000000 9 H 2.109398 3.672551 3.163019 0.000000 10 H 1.073990 3.013316 4.043537 3.049072 0.000000 11 H 1.073992 2.550347 3.799426 2.436673 1.809551 12 H 2.415206 1.808180 3.048363 4.017624 2.202544 13 H 4.108383 4.237310 2.418284 3.775561 4.402259 14 H 3.419891 3.742490 3.036206 4.026504 3.282894 15 H 2.721043 4.478196 4.029270 3.062081 2.558884 16 H 3.379470 4.926489 3.695452 2.435269 3.753356 11 12 13 14 15 11 H 0.000000 12 H 2.946916 0.000000 13 H 4.977826 3.760448 0.000000 14 H 4.398748 2.549429 1.810267 0.000000 15 H 3.774086 3.453403 2.948900 2.194678 0.000000 16 H 4.257370 4.478709 2.552516 3.007478 1.808880 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 -1.075194 1.204171 0.153513 2 6 0 -1.387756 -0.017126 -0.411366 3 6 0 -1.067260 -1.198704 0.202996 4 6 0 1.081943 -1.209783 0.155684 5 6 0 1.386620 0.015613 -0.420392 6 6 0 1.066882 1.206058 0.204089 7 1 0 -1.272741 2.104734 -0.396977 8 1 0 -1.596173 -0.045668 -1.467382 9 1 0 1.565564 0.042909 -1.483500 10 1 0 1.079320 1.241993 1.277406 11 1 0 1.274670 2.141779 -0.280380 12 1 0 -1.121405 1.311232 1.220728 13 1 0 -1.279024 -2.131086 -0.284783 14 1 0 -1.072726 -1.237137 1.275782 15 1 0 1.119925 -1.316014 1.224095 16 1 0 1.271177 -2.114123 -0.392132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5411421 3.7503866 2.3805367 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 228.8289122162 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= 7.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.000154 -0.000636 -0.015557 Ang= 1.78 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=4724519. 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) = -231.602436678 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 -0.001519352 -0.002322118 0.000185041 2 6 0.005650458 -0.005566323 0.003881568 3 6 -0.001340200 0.007457754 -0.002874841 4 6 0.000847589 -0.007279842 0.000671414 5 6 -0.002345618 0.006082923 -0.002608840 6 6 0.002579905 0.000726384 0.000457807 7 1 0.000155526 0.000150996 0.000767320 8 1 -0.001553545 -0.001246231 -0.000548897 9 1 -0.000094646 0.001867108 0.000929971 10 1 -0.000283266 -0.000203261 0.000387771 11 1 0.000066924 0.000118455 -0.000562513 12 1 -0.000634733 0.000248805 -0.000049577 13 1 0.000097223 0.000439916 -0.000107827 14 1 -0.000945705 0.000917087 -0.000705984 15 1 -0.000203482 -0.001160874 0.000220741 16 1 -0.000477079 -0.000230780 -0.000043154 ------------------------------------------------------------------- Cartesian Forces: Max 0.007457754 RMS 0.002401245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008891083 RMS 0.001405656 Search for a saddle point. Step number 54 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 31 32 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06709 0.00264 0.01074 0.01558 0.01885 Eigenvalues --- 0.02571 0.03514 0.04160 0.05126 0.05999 Eigenvalues --- 0.06207 0.06281 0.06350 0.06463 0.07234 Eigenvalues --- 0.07810 0.08250 0.08327 0.08553 0.08873 Eigenvalues --- 0.09430 0.10522 0.15219 0.15328 0.16150 Eigenvalues --- 0.17316 0.19242 0.28297 0.37187 0.37218 Eigenvalues --- 0.37228 0.37232 0.37234 0.37237 0.37272 Eigenvalues --- 0.37290 0.37302 0.37419 0.39235 0.45289 Eigenvalues --- 0.52227 0.645901000.000001000.000001000.00000 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 R2 D20 D36 D33 1 0.53349 -0.52259 0.16731 -0.15399 0.15074 D6 R1 D41 D18 D17 1 -0.14655 0.14452 0.14282 -0.13933 0.13564 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03334 0.14452 0.00094 -0.06709 2 R2 -0.59230 -0.52259 -0.00071 0.00264 3 R3 0.00000 0.00211 -0.00083 0.01074 4 R4 0.00000 0.00433 -0.00023 0.01558 5 R5 -0.03183 -0.10663 0.00004 0.01885 6 R6 -0.00001 0.03096 -0.00024 0.02571 7 R7 0.59424 0.53349 0.00030 0.03514 8 R8 0.00000 -0.00420 -0.00007 0.04160 9 R9 0.00000 -0.00112 0.00018 0.05126 10 R10 -0.03141 -0.10908 -0.00002 0.05999 11 R11 0.00000 -0.00239 -0.00026 0.06207 12 R12 0.00000 -0.00459 -0.00001 0.06281 13 R13 0.02993 0.13245 -0.00013 0.06350 14 R14 -0.00001 0.04363 -0.00093 0.06463 15 R15 0.00000 0.00232 -0.00025 0.07234 16 R16 0.00000 0.00136 0.00019 0.07810 17 A1 0.12418 0.08865 0.00019 0.08250 18 A2 -0.03348 -0.01692 -0.00100 0.08327 19 A3 0.01095 -0.04515 0.00051 0.08553 20 A4 0.01374 -0.04552 0.00055 0.08873 21 A5 -0.04795 0.12797 0.00000 0.09430 22 A6 -0.02704 -0.02624 0.00014 0.10522 23 A7 -0.00312 -0.03117 -0.00020 0.15219 24 A8 0.00671 0.01275 0.00120 0.15328 25 A9 -0.00354 0.02699 0.00114 0.16150 26 A10 -0.12527 -0.09916 0.00068 0.17316 27 A11 0.03420 0.05972 0.00077 0.19242 28 A12 -0.01312 0.04538 0.00104 0.28297 29 A13 -0.01375 -0.05800 0.00067 0.37187 30 A14 0.04890 -0.09901 -0.00076 0.37218 31 A15 0.02719 0.02229 0.00046 0.37228 32 A16 -0.10335 -0.09881 0.00009 0.37232 33 A17 0.04572 -0.11262 0.00006 0.37234 34 A18 -0.02528 -0.03882 0.00081 0.37237 35 A19 -0.01417 0.06140 -0.00031 0.37272 36 A20 0.03233 0.03320 0.00052 0.37290 37 A21 0.02505 0.02900 0.00041 0.37302 38 A22 0.00277 -0.01170 0.00096 0.37419 39 A23 -0.00580 0.01953 -0.01234 0.39235 40 A24 0.00304 0.00108 0.00076 0.45289 41 A25 0.10306 0.08532 -0.00261 0.52227 42 A26 -0.04528 0.11373 -0.00100 0.64590 43 A27 0.02557 -0.02126 0.000001000.00000 44 A28 0.01491 -0.02943 0.000001000.00000 45 A29 -0.03388 -0.03727 0.000001000.00000 46 A30 -0.02532 -0.02122 0.000001000.00000 47 D1 0.06103 0.07840 0.000001000.00000 48 D2 0.06144 0.04403 0.000001000.00000 49 D3 0.14898 0.07566 0.000001000.00000 50 D4 0.14939 0.04129 0.000001000.00000 51 D5 0.03993 -0.11218 0.000001000.00000 52 D6 0.04034 -0.14655 0.000001000.00000 53 D7 0.00637 -0.01145 0.000001000.00000 54 D8 -0.01397 -0.02725 0.000001000.00000 55 D9 0.01885 -0.02825 0.000001000.00000 56 D10 -0.01300 -0.00920 0.000001000.00000 57 D11 -0.03334 -0.02500 0.000001000.00000 58 D12 -0.00053 -0.02599 0.000001000.00000 59 D13 0.02417 -0.00638 0.000001000.00000 60 D14 0.00383 -0.02218 0.000001000.00000 61 D15 0.03664 -0.02317 0.000001000.00000 62 D16 0.05837 0.02153 0.000001000.00000 63 D17 0.14769 0.13564 0.000001000.00000 64 D18 0.03823 -0.13933 0.000001000.00000 65 D19 0.05985 0.05320 0.000001000.00000 66 D20 0.14917 0.16731 0.000001000.00000 67 D21 0.03971 -0.10767 0.000001000.00000 68 D22 0.00143 0.00063 0.000001000.00000 69 D23 -0.01639 0.01831 0.000001000.00000 70 D24 0.01673 0.01875 0.000001000.00000 71 D25 -0.01508 0.00398 0.000001000.00000 72 D26 -0.03290 0.02166 0.000001000.00000 73 D27 0.00021 0.02209 0.000001000.00000 74 D28 0.02184 -0.00184 0.000001000.00000 75 D29 0.00402 0.01583 0.000001000.00000 76 D30 0.03714 0.01627 0.000001000.00000 77 D31 -0.05612 -0.02389 0.000001000.00000 78 D32 -0.05672 -0.05266 0.000001000.00000 79 D33 -0.04351 0.15074 0.000001000.00000 80 D34 -0.04410 0.12198 0.000001000.00000 81 D35 -0.14423 -0.12523 0.000001000.00000 82 D36 -0.14483 -0.15399 0.000001000.00000 83 D37 -0.05559 -0.06474 0.000001000.00000 84 D38 -0.04368 0.11055 0.000001000.00000 85 D39 -0.14437 -0.08129 0.000001000.00000 86 D40 -0.05671 -0.03247 0.000001000.00000 87 D41 -0.04480 0.14282 0.000001000.00000 88 D42 -0.14549 -0.04902 0.000001000.00000 RFO step: Lambda0=1.327092935D-05 Lambda=-6.95553993D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02801585 RMS(Int)= 0.00033298 Iteration 2 RMS(Cart)= 0.00041535 RMS(Int)= 0.00010070 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 0.00167 0.00000 0.00054 0.00053 2.61105 R2 4.04907 -0.00080 0.00000 -0.00069 -0.00077 4.04830 R3 2.02922 0.00018 0.00000 0.00021 0.00021 2.02942 R4 2.02875 0.00046 0.00000 0.00133 0.00133 2.03008 R5 2.58850 0.00889 0.00000 0.02376 0.02378 2.61228 R6 2.03479 -0.00027 0.00000 -0.00026 -0.00026 2.03453 R7 4.06244 0.00107 0.00000 -0.01372 -0.01364 4.04880 R8 2.02836 0.00033 0.00000 0.00097 0.00097 2.02933 R9 2.02860 0.00074 0.00000 0.00160 0.00160 2.03020 R10 2.62277 -0.00730 0.00000 -0.01457 -0.01457 2.60820 R11 2.03023 -0.00053 0.00000 -0.00067 -0.00067 2.02956 R12 2.02980 -0.00017 0.00000 -0.00032 -0.00032 2.02948 R13 2.61122 0.00011 0.00000 -0.00060 -0.00062 2.61060 R14 2.03790 -0.00182 0.00000 -0.00320 -0.00320 2.03470 R15 2.02955 0.00028 0.00000 0.00051 0.00051 2.03005 R16 2.02955 -0.00023 0.00000 -0.00015 -0.00015 2.02941 A1 1.80969 -0.00106 0.00000 -0.00491 -0.00524 1.80445 A2 2.08310 -0.00030 0.00000 0.00603 0.00608 2.08919 A3 2.07706 0.00063 0.00000 -0.00311 -0.00309 2.07397 A4 1.76734 0.00114 0.00000 -0.00244 -0.00221 1.76513 A5 1.59028 -0.00034 0.00000 0.00212 0.00213 1.59241 A6 2.00211 -0.00016 0.00000 -0.00039 -0.00041 2.00169 A7 2.12501 -0.00017 0.00000 -0.00320 -0.00343 2.12158 A8 2.05812 -0.00081 0.00000 -0.00590 -0.00588 2.05223 A9 2.05138 0.00066 0.00000 0.00241 0.00234 2.05372 A10 1.80132 -0.00190 0.00000 0.00187 0.00162 1.80294 A11 2.09362 0.00052 0.00000 -0.00208 -0.00205 2.09157 A12 2.06907 0.00055 0.00000 0.00498 0.00500 2.07407 A13 1.75459 0.00070 0.00000 0.00406 0.00414 1.75873 A14 1.59770 0.00012 0.00000 -0.00371 -0.00361 1.59409 A15 2.00649 -0.00051 0.00000 -0.00411 -0.00412 2.00236 A16 1.79677 0.00173 0.00000 0.00765 0.00739 1.80415 A17 1.58476 -0.00071 0.00000 0.00658 0.00673 1.59149 A18 1.76368 0.00003 0.00000 -0.00059 -0.00050 1.76318 A19 2.08554 -0.00051 0.00000 -0.00750 -0.00753 2.07801 A20 2.08631 -0.00050 0.00000 -0.00059 -0.00057 2.08574 A21 2.00172 0.00046 0.00000 0.00126 0.00121 2.00294 A22 2.12030 0.00112 0.00000 0.00519 0.00499 2.12529 A23 2.05777 -0.00115 0.00000 -0.00784 -0.00780 2.04997 A24 2.05117 -0.00001 0.00000 -0.00074 -0.00066 2.05051 A25 1.79251 0.00162 0.00000 0.01061 0.01025 1.80276 A26 1.60600 -0.00013 0.00000 -0.01023 -0.01021 1.59579 A27 1.75538 -0.00085 0.00000 0.00600 0.00627 1.76165 A28 2.06894 -0.00037 0.00000 0.00642 0.00647 2.07541 A29 2.09667 -0.00010 0.00000 -0.00823 -0.00822 2.08846 A30 2.00360 0.00012 0.00000 -0.00151 -0.00152 2.00208 D1 1.10878 -0.00107 0.00000 0.01836 0.01820 1.12698 D2 -1.69444 -0.00016 0.00000 0.04046 0.04032 -1.65412 D3 3.05596 -0.00053 0.00000 0.01480 0.01469 3.07064 D4 0.25274 0.00038 0.00000 0.03690 0.03680 0.28955 D5 -0.62065 -0.00023 0.00000 0.01983 0.01982 -0.60082 D6 2.85932 0.00068 0.00000 0.04192 0.04194 2.90126 D7 0.05965 -0.00080 0.00000 -0.04930 -0.04933 0.01033 D8 -2.03247 -0.00065 0.00000 -0.05491 -0.05488 -2.08734 D9 2.23154 -0.00063 0.00000 -0.05184 -0.05179 2.17975 D10 -2.10905 -0.00053 0.00000 -0.05293 -0.05298 -2.16203 D11 2.08201 -0.00038 0.00000 -0.05854 -0.05853 2.02348 D12 0.06284 -0.00036 0.00000 -0.05547 -0.05545 0.00739 D13 2.15859 -0.00042 0.00000 -0.05273 -0.05279 2.10580 D14 0.06647 -0.00027 0.00000 -0.05834 -0.05834 0.00814 D15 -1.95270 -0.00025 0.00000 -0.05527 -0.05526 -2.00796 D16 -1.15695 0.00054 0.00000 0.01785 0.01787 -1.13907 D17 -3.08738 0.00077 0.00000 0.01245 0.01254 -3.07484 D18 0.57367 -0.00026 0.00000 0.01618 0.01618 0.58986 D19 1.64751 -0.00063 0.00000 -0.00569 -0.00578 1.64173 D20 -0.28292 -0.00041 0.00000 -0.01109 -0.01111 -0.29404 D21 -2.90505 -0.00144 0.00000 -0.00737 -0.00747 -2.91252 D22 0.05026 0.00001 0.00000 -0.03573 -0.03574 0.01452 D23 2.15440 -0.00045 0.00000 -0.04053 -0.04051 2.11389 D24 -2.11529 -0.00013 0.00000 -0.03783 -0.03782 -2.15311 D25 2.22186 0.00014 0.00000 -0.03562 -0.03565 2.18622 D26 -1.95718 -0.00032 0.00000 -0.04042 -0.04041 -1.99759 D27 0.05631 0.00000 0.00000 -0.03772 -0.03772 0.01859 D28 -2.04112 -0.00028 0.00000 -0.04016 -0.04018 -2.08130 D29 0.06302 -0.00074 0.00000 -0.04496 -0.04495 0.01807 D30 2.07651 -0.00042 0.00000 -0.04226 -0.04225 2.03426 D31 1.11915 -0.00067 0.00000 0.00583 0.00581 1.12496 D32 -1.66686 -0.00053 0.00000 0.01685 0.01689 -1.64997 D33 -0.59867 -0.00072 0.00000 -0.00427 -0.00423 -0.60290 D34 2.89850 -0.00058 0.00000 0.00674 0.00685 2.90535 D35 3.05429 0.00033 0.00000 0.01014 0.01007 3.06436 D36 0.26828 0.00047 0.00000 0.02116 0.02114 0.28943 D37 -1.16906 -0.00042 0.00000 0.03177 0.03195 -1.13711 D38 0.56615 0.00027 0.00000 0.02798 0.02802 0.59417 D39 -3.09569 -0.00045 0.00000 0.02060 0.02078 -3.07491 D40 1.61823 -0.00078 0.00000 0.01940 0.01949 1.63772 D41 -2.92974 -0.00010 0.00000 0.01561 0.01556 -2.91418 D42 -0.30839 -0.00081 0.00000 0.00824 0.00831 -0.30008 Item Value Threshold Converged? Maximum Force 0.008891 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.082699 0.001800 NO RMS Displacement 0.027992 0.001200 NO Predicted change in Energy=-3.603354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598442 -1.562376 1.975682 2 6 0 1.397867 -0.901623 1.062750 3 6 0 0.987841 0.271942 0.458146 4 6 0 -0.691476 -0.342242 -0.722161 5 6 0 -0.793075 -1.692401 -0.454391 6 6 0 -1.095014 -2.162666 0.808993 7 1 0 0.917815 -2.505428 2.378135 8 1 0 2.175465 -1.467935 0.579259 9 1 0 -0.307149 -2.371274 -1.134335 10 1 0 -1.759601 -1.591728 1.430591 11 1 0 -1.105148 -3.220492 0.993915 12 1 0 -0.027722 -0.984321 2.629768 13 1 0 1.604110 0.729794 -0.292719 14 1 0 0.376751 0.956566 1.016769 15 1 0 -1.335415 0.342542 -0.202657 16 1 0 -0.385167 -0.018392 -1.699237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381709 0.000000 3 C 2.412316 1.382361 0.000000 4 C 3.229701 2.804313 2.142534 0.000000 5 C 2.803298 2.779798 2.804109 1.380200 0.000000 6 C 2.142265 2.805188 3.223150 2.412720 1.381468 7 H 1.073925 2.129055 3.377136 4.108653 3.407545 8 H 2.108534 1.076629 2.110045 3.343685 3.151357 9 H 3.338654 3.145495 3.346578 2.105841 1.076716 10 H 2.420403 3.252869 3.459386 2.708588 2.120723 11 H 2.572048 3.412767 4.106671 3.376442 2.128390 12 H 1.074270 2.120067 2.706567 3.476817 3.255638 13 H 3.378025 2.131045 1.073878 2.569707 3.411695 14 H 2.704390 2.120768 1.074337 2.419068 3.248050 15 H 3.480470 3.258839 2.416436 1.073997 2.120965 16 H 4.105655 3.404098 2.573664 1.073956 2.125638 6 7 8 9 10 6 C 0.000000 7 H 2.575107 0.000000 8 H 3.351337 2.427762 0.000000 9 H 2.107314 3.722362 3.148936 0.000000 10 H 1.074258 2.983495 4.028006 3.048960 0.000000 11 H 1.073916 2.553383 3.742435 2.426401 1.808830 12 H 2.417195 1.808626 3.048360 4.021217 2.192344 13 H 4.106746 4.251014 2.432448 3.738697 4.435517 14 H 3.455267 3.759184 3.050408 4.021130 3.350977 15 H 2.712433 4.455162 4.026846 3.047975 2.566873 16 H 3.375353 4.950564 3.721500 2.421003 3.763015 11 12 13 14 15 11 H 0.000000 12 H 2.972763 0.000000 13 H 4.959865 3.760583 0.000000 14 H 4.432195 2.555856 1.809031 0.000000 15 H 3.765636 3.390170 2.966290 2.189872 0.000000 16 H 4.245572 4.449839 2.548588 2.984586 1.809142 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 -1.082480 1.198080 0.172906 2 6 0 -1.390076 -0.013697 -0.415397 3 6 0 -1.059433 -1.214095 0.185139 4 6 0 1.083002 -1.198095 0.172187 5 6 0 1.389589 0.013440 -0.413594 6 6 0 1.059694 1.214483 0.184000 7 1 0 -1.294171 2.112177 -0.349520 8 1 0 -1.577236 -0.019915 -1.475615 9 1 0 1.571449 0.019833 -1.474822 10 1 0 1.080455 1.284294 1.255786 11 1 0 1.259024 2.136170 -0.329864 12 1 0 -1.111842 1.276231 1.243928 13 1 0 -1.256253 -2.138595 -0.324542 14 1 0 -1.077490 -1.279359 1.257340 15 1 0 1.112329 -1.282346 1.242473 16 1 0 1.291964 -2.109190 -0.356607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348750 3.7537048 2.3785376 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 228.7737760773 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000157 0.000590 -0.002455 Ang= -0.29 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=4724533. 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) = -231.602780838 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 -0.000350027 -0.000020164 -0.000381416 2 6 0.000223896 0.001508453 0.000427301 3 6 0.000272408 -0.001312259 0.000061299 4 6 0.000477662 0.000739228 -0.000346224 5 6 -0.000685959 -0.001013567 0.000004102 6 6 0.000471648 -0.000147529 0.000064841 7 1 0.000131109 0.000069912 0.000022876 8 1 -0.000613325 0.000074134 -0.000358578 9 1 0.000166168 0.000161250 0.000396471 10 1 -0.000006769 0.000013627 -0.000083674 11 1 -0.000101323 -0.000003894 -0.000040322 12 1 -0.000023658 -0.000063386 -0.000058497 13 1 0.000290909 -0.000076185 0.000237032 14 1 0.000152864 -0.000079196 -0.000000787 15 1 -0.000120190 -0.000057334 0.000075034 16 1 -0.000285412 0.000206908 -0.000019458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508453 RMS 0.000416142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001420386 RMS 0.000222323 Search for a saddle point. Step number 55 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 55 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06838 0.00044 0.01111 0.01688 0.01771 Eigenvalues --- 0.02166 0.03375 0.04147 0.05117 0.05954 Eigenvalues --- 0.06200 0.06268 0.06335 0.06505 0.07213 Eigenvalues --- 0.07815 0.08239 0.08367 0.08552 0.08922 Eigenvalues --- 0.09451 0.10526 0.15234 0.15365 0.16095 Eigenvalues --- 0.17327 0.19270 0.28127 0.37189 0.37222 Eigenvalues --- 0.37229 0.37232 0.37234 0.37244 0.37272 Eigenvalues --- 0.37293 0.37313 0.37438 0.40026 0.45247 Eigenvalues --- 0.52155 0.637871000.000001000.000001000.00000 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: R2 R7 D33 D20 R1 1 0.54039 -0.51893 -0.14772 -0.14763 -0.14612 D6 D41 D18 A5 D36 1 0.14598 -0.14029 0.13735 -0.13622 0.13445 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03236 -0.14612 -0.00003 -0.06838 2 R2 -0.59326 0.54039 -0.00025 0.00044 3 R3 0.00000 -0.00248 -0.00006 0.01111 4 R4 0.00000 -0.00453 0.00018 0.01688 5 R5 -0.03206 0.10427 0.00034 0.01771 6 R6 0.00000 -0.03098 0.00017 0.02166 7 R7 0.59364 -0.51893 -0.00008 0.03375 8 R8 0.00000 0.00398 -0.00006 0.04147 9 R9 0.00000 0.00056 0.00000 0.05117 10 R10 -0.03105 0.11146 -0.00005 0.05954 11 R11 0.00000 0.00214 0.00004 0.06200 12 R12 0.00000 0.00453 0.00003 0.06268 13 R13 0.03077 -0.13412 0.00000 0.06335 14 R14 0.00000 -0.04319 0.00015 0.06505 15 R15 0.00000 -0.00258 0.00002 0.07213 16 R16 0.00000 -0.00163 0.00001 0.07815 17 A1 0.12416 -0.08891 -0.00002 0.08239 18 A2 -0.03355 0.02087 0.00012 0.08367 19 A3 0.01161 0.04284 0.00003 0.08552 20 A4 0.01358 0.04731 -0.00013 0.08922 21 A5 -0.04802 -0.13622 0.00002 0.09451 22 A6 -0.02706 0.02656 -0.00006 0.10526 23 A7 -0.00076 0.02998 0.00025 0.15234 24 A8 0.00574 -0.00940 0.00005 0.15365 25 A9 -0.00497 -0.02548 0.00008 0.16095 26 A10 -0.12444 0.09858 0.00012 0.17327 27 A11 0.03342 -0.05973 -0.00008 0.19270 28 A12 -0.01213 -0.04366 0.00028 0.28127 29 A13 -0.01360 0.05250 -0.00001 0.37189 30 A14 0.04839 0.09791 0.00005 0.37222 31 A15 0.02710 -0.02100 -0.00007 0.37229 32 A16 -0.10361 0.09772 -0.00001 0.37232 33 A17 0.04597 0.11127 -0.00002 0.37234 34 A18 -0.02576 0.03615 -0.00022 0.37244 35 A19 -0.01445 -0.05919 0.00002 0.37272 36 A20 0.03391 -0.03640 -0.00006 0.37293 37 A21 0.02525 -0.02873 -0.00018 0.37313 38 A22 0.00072 0.01578 -0.00023 0.37438 39 A23 -0.00511 -0.02021 0.00172 0.40026 40 A24 0.00440 -0.00019 -0.00036 0.45247 41 A25 0.10357 -0.08685 -0.00006 0.52155 42 A26 -0.04595 -0.12260 -0.00079 0.63787 43 A27 0.02578 0.02544 0.000001000.00000 44 A28 0.01468 0.03257 0.000001000.00000 45 A29 -0.03428 0.03783 0.000001000.00000 46 A30 -0.02528 0.02196 0.000001000.00000 47 D1 0.06005 -0.07551 0.000001000.00000 48 D2 0.06099 -0.05465 0.000001000.00000 49 D3 0.14854 -0.06927 0.000001000.00000 50 D4 0.14947 -0.04841 0.000001000.00000 51 D5 0.03941 0.12512 0.000001000.00000 52 D6 0.04035 0.14598 0.000001000.00000 53 D7 0.00480 0.01011 0.000001000.00000 54 D8 -0.01448 0.02594 0.000001000.00000 55 D9 0.01874 0.02808 0.000001000.00000 56 D10 -0.01385 0.00278 0.000001000.00000 57 D11 -0.03313 0.01861 0.000001000.00000 58 D12 0.00010 0.02075 0.000001000.00000 59 D13 0.02328 0.00107 0.000001000.00000 60 D14 0.00400 0.01689 0.000001000.00000 61 D15 0.03723 0.01903 0.000001000.00000 62 D16 0.05952 -0.02330 0.000001000.00000 63 D17 0.14834 -0.12994 0.000001000.00000 64 D18 0.03895 0.13735 0.000001000.00000 65 D19 0.06070 -0.04099 0.000001000.00000 66 D20 0.14952 -0.14763 0.000001000.00000 67 D21 0.04013 0.11966 0.000001000.00000 68 D22 0.00356 -0.00274 0.000001000.00000 69 D23 -0.01514 -0.01645 0.000001000.00000 70 D24 0.01815 -0.01660 0.000001000.00000 71 D25 -0.01421 -0.00784 0.000001000.00000 72 D26 -0.03291 -0.02156 0.000001000.00000 73 D27 0.00038 -0.02170 0.000001000.00000 74 D28 0.02270 -0.00153 0.000001000.00000 75 D29 0.00401 -0.01524 0.000001000.00000 76 D30 0.03729 -0.01539 0.000001000.00000 77 D31 -0.05545 0.02393 0.000001000.00000 78 D32 -0.05634 0.03850 0.000001000.00000 79 D33 -0.04322 -0.14772 0.000001000.00000 80 D34 -0.04411 -0.13315 0.000001000.00000 81 D35 -0.14377 0.11988 0.000001000.00000 82 D36 -0.14466 0.13445 0.000001000.00000 83 D37 -0.05532 0.06523 0.000001000.00000 84 D38 -0.04321 -0.12172 0.000001000.00000 85 D39 -0.14380 0.07661 0.000001000.00000 86 D40 -0.05633 0.04666 0.000001000.00000 87 D41 -0.04422 -0.14029 0.000001000.00000 88 D42 -0.14481 0.05804 0.000001000.00000 RFO step: Lambda0=1.043340960D-08 Lambda=-1.31096089D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05670087 RMS(Int)= 0.00126725 Iteration 2 RMS(Cart)= 0.00169494 RMS(Int)= 0.00040105 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00040105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61105 -0.00007 0.00000 -0.00136 -0.00133 2.60972 R2 4.04830 -0.00016 0.00000 0.00166 0.00173 4.05003 R3 2.02942 -0.00001 0.00000 -0.00028 -0.00028 2.02914 R4 2.03008 -0.00006 0.00000 -0.00034 -0.00034 2.02973 R5 2.61228 -0.00142 0.00000 -0.01235 -0.01238 2.59990 R6 2.03453 -0.00032 0.00000 -0.00160 -0.00160 2.03293 R7 4.04880 0.00023 0.00000 0.00594 0.00586 4.05467 R8 2.02933 -0.00003 0.00000 0.00018 0.00018 2.02951 R9 2.03020 -0.00014 0.00000 -0.00201 -0.00201 2.02819 R10 2.60820 0.00087 0.00000 0.00937 0.00937 2.61757 R11 2.02956 0.00007 0.00000 0.00125 0.00125 2.03081 R12 2.02948 0.00000 0.00000 -0.00037 -0.00037 2.02911 R13 2.61060 -0.00022 0.00000 0.00053 0.00053 2.61113 R14 2.03470 -0.00028 0.00000 -0.00050 -0.00050 2.03420 R15 2.03005 -0.00004 0.00000 -0.00090 -0.00090 2.02915 R16 2.02941 0.00000 0.00000 0.00036 0.00036 2.02976 A1 1.80445 0.00017 0.00000 -0.00142 -0.00273 1.80172 A2 2.08919 -0.00005 0.00000 0.00662 0.00682 2.09600 A3 2.07397 -0.00003 0.00000 -0.00631 -0.00622 2.06775 A4 1.76513 -0.00009 0.00000 -0.00642 -0.00576 1.75937 A5 1.59241 0.00002 0.00000 0.00617 0.00647 1.59888 A6 2.00169 0.00002 0.00000 0.00036 0.00028 2.00197 A7 2.12158 0.00028 0.00000 0.00538 0.00466 2.12624 A8 2.05223 -0.00002 0.00000 0.00043 0.00071 2.05294 A9 2.05372 -0.00031 0.00000 -0.00691 -0.00660 2.04712 A10 1.80294 0.00019 0.00000 0.00727 0.00582 1.80876 A11 2.09157 -0.00014 0.00000 -0.01215 -0.01201 2.07956 A12 2.07407 -0.00009 0.00000 0.00464 0.00473 2.07880 A13 1.75873 0.00018 0.00000 0.01697 0.01778 1.77652 A14 1.59409 -0.00004 0.00000 -0.00930 -0.00898 1.58511 A15 2.00236 0.00007 0.00000 0.00016 0.00007 2.00243 A16 1.80415 -0.00028 0.00000 -0.00537 -0.00670 1.79745 A17 1.59149 0.00018 0.00000 0.01068 0.01089 1.60238 A18 1.76318 0.00016 0.00000 -0.00719 -0.00639 1.75679 A19 2.07801 -0.00006 0.00000 -0.00762 -0.00752 2.07049 A20 2.08574 0.00012 0.00000 0.00972 0.00992 2.09566 A21 2.00294 -0.00008 0.00000 -0.00137 -0.00144 2.00149 A22 2.12529 0.00013 0.00000 0.00089 0.00013 2.12542 A23 2.04997 -0.00003 0.00000 0.00284 0.00319 2.05315 A24 2.05051 -0.00016 0.00000 -0.00217 -0.00190 2.04861 A25 1.80276 -0.00013 0.00000 0.00462 0.00322 1.80599 A26 1.59579 0.00000 0.00000 -0.01261 -0.01219 1.58360 A27 1.76165 0.00019 0.00000 0.01788 0.01853 1.78018 A28 2.07541 0.00002 0.00000 0.00414 0.00421 2.07962 A29 2.08846 -0.00005 0.00000 -0.00780 -0.00764 2.08081 A30 2.00208 0.00000 0.00000 -0.00141 -0.00146 2.00061 D1 1.12698 0.00007 0.00000 0.03988 0.03945 1.16643 D2 -1.65412 0.00029 0.00000 0.04475 0.04467 -1.60945 D3 3.07064 0.00005 0.00000 0.03403 0.03358 3.10423 D4 0.28955 0.00028 0.00000 0.03891 0.03880 0.32835 D5 -0.60082 -0.00004 0.00000 0.03547 0.03543 -0.56539 D6 2.90126 0.00018 0.00000 0.04035 0.04065 2.94192 D7 0.01033 0.00005 0.00000 -0.08702 -0.08705 -0.07672 D8 -2.08734 0.00005 0.00000 -0.08846 -0.08845 -2.17580 D9 2.17975 0.00003 0.00000 -0.08631 -0.08628 2.09347 D10 -2.16203 0.00007 0.00000 -0.09103 -0.09105 -2.25309 D11 2.02348 0.00007 0.00000 -0.09247 -0.09246 1.93102 D12 0.00739 0.00004 0.00000 -0.09032 -0.09028 -0.08290 D13 2.10580 0.00005 0.00000 -0.09205 -0.09211 2.01369 D14 0.00814 0.00005 0.00000 -0.09349 -0.09352 -0.08538 D15 -2.00796 0.00003 0.00000 -0.09134 -0.09134 -2.09930 D16 -1.13907 0.00016 0.00000 0.04735 0.04783 -1.09124 D17 -3.07484 -0.00014 0.00000 0.02683 0.02737 -3.04748 D18 0.58986 0.00019 0.00000 0.04215 0.04218 0.63204 D19 1.64173 -0.00002 0.00000 0.04392 0.04406 1.68579 D20 -0.29404 -0.00031 0.00000 0.02340 0.02360 -0.27044 D21 -2.91252 0.00002 0.00000 0.03872 0.03841 -2.87411 D22 0.01452 -0.00004 0.00000 -0.09134 -0.09135 -0.07683 D23 2.11389 -0.00010 0.00000 -0.09708 -0.09717 2.01672 D24 -2.15311 -0.00013 0.00000 -0.09690 -0.09697 -2.25008 D25 2.18622 -0.00005 0.00000 -0.09478 -0.09468 2.09153 D26 -1.99759 -0.00011 0.00000 -0.10051 -0.10051 -2.09810 D27 0.01859 -0.00014 0.00000 -0.10034 -0.10031 -0.08172 D28 -2.08130 0.00003 0.00000 -0.09470 -0.09462 -2.17592 D29 0.01807 -0.00002 0.00000 -0.10043 -0.10044 -0.08237 D30 2.03426 -0.00005 0.00000 -0.10026 -0.10024 1.93401 D31 1.12496 -0.00005 0.00000 0.04030 0.03972 1.16468 D32 -1.64997 0.00016 0.00000 0.03596 0.03571 -1.61426 D33 -0.60290 -0.00007 0.00000 0.03331 0.03323 -0.56966 D34 2.90535 0.00014 0.00000 0.02897 0.02923 2.93458 D35 3.06436 0.00001 0.00000 0.03222 0.03171 3.09607 D36 0.28943 0.00021 0.00000 0.02788 0.02771 0.31714 D37 -1.13711 0.00021 0.00000 0.04623 0.04653 -1.09057 D38 0.59417 0.00014 0.00000 0.03536 0.03534 0.62951 D39 -3.07491 0.00008 0.00000 0.02443 0.02487 -3.05004 D40 1.63772 0.00003 0.00000 0.05156 0.05154 1.68926 D41 -2.91418 -0.00004 0.00000 0.04070 0.04035 -2.87384 D42 -0.30008 -0.00009 0.00000 0.02976 0.02988 -0.27020 Item Value Threshold Converged? Maximum Force 0.001420 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.164604 0.001800 NO RMS Displacement 0.056673 0.001200 NO Predicted change in Energy=-7.126716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571588 -1.528934 1.987533 2 6 0 1.394497 -0.904113 1.071237 3 6 0 1.020018 0.255210 0.432031 4 6 0 -0.714503 -0.323740 -0.690472 5 6 0 -0.792735 -1.687544 -0.461158 6 6 0 -1.074793 -2.199931 0.790695 7 1 0 0.877274 -2.451251 2.444567 8 1 0 2.166086 -1.494764 0.609623 9 1 0 -0.307472 -2.340982 -1.165633 10 1 0 -1.766528 -1.678833 1.425492 11 1 0 -1.042064 -3.262850 0.941792 12 1 0 -0.076056 -0.921494 2.591884 13 1 0 1.654056 0.657460 -0.335827 14 1 0 0.446994 0.986195 0.969825 15 1 0 -1.345459 0.331637 -0.118398 16 1 0 -0.452378 0.043901 -1.664686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381006 0.000000 3 C 2.409117 1.375808 0.000000 4 C 3.205968 2.808617 2.145637 0.000000 5 C 2.807601 2.783160 2.803240 1.385160 0.000000 6 C 2.143182 2.802720 3.247243 2.417386 1.381750 7 H 1.073775 2.132414 3.375738 4.109565 3.437356 8 H 2.107659 1.075781 2.099386 3.370362 3.152516 9 H 3.372629 3.156719 3.324902 2.112041 1.076451 10 H 2.409388 3.273800 3.534449 2.724030 2.123158 11 H 2.589192 3.393704 4.109597 3.377862 2.124152 12 H 1.074088 2.115466 2.692763 3.396878 3.228238 13 H 3.368985 2.117950 1.073972 2.588165 3.391392 14 H 2.716087 2.116911 1.073274 2.412797 3.276205 15 H 3.401726 3.232594 2.429875 1.074659 2.121339 16 H 4.106217 3.434378 2.570763 1.073761 2.135937 6 7 8 9 10 6 C 0.000000 7 H 2.570801 0.000000 8 H 3.321647 2.437811 0.000000 9 H 2.106157 3.801227 3.160080 0.000000 10 H 1.073782 2.936807 4.020569 3.046509 0.000000 11 H 1.074104 2.569219 3.678137 2.414685 1.807740 12 H 2.424078 1.808506 3.047162 4.023360 2.189001 13 H 4.108570 4.242413 2.405852 3.677884 4.501212 14 H 3.535438 3.765108 3.039767 4.024861 3.494237 15 H 2.703432 4.387914 4.024513 3.052378 2.569608 16 H 3.383944 4.987957 3.794249 2.440844 3.774123 11 12 13 14 15 11 H 0.000000 12 H 3.022900 0.000000 13 H 4.926480 3.749383 0.000000 14 H 4.502496 2.558112 1.808256 0.000000 15 H 3.759839 3.244587 3.024983 2.196716 0.000000 16 H 4.251595 4.380866 2.565031 2.938951 1.808699 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 -1.002273 1.248891 0.213641 2 6 0 -1.388624 0.079913 -0.411980 3 6 0 -1.139282 -1.155212 0.140418 4 6 0 1.002832 -1.252666 0.215320 5 6 0 1.389909 -0.080510 -0.413082 6 6 0 1.137833 1.159812 0.141258 7 1 0 -1.180380 2.196594 -0.258725 8 1 0 -1.573082 0.118426 -1.471130 9 1 0 1.577963 -0.120360 -1.472230 10 1 0 1.192538 1.277262 1.207195 11 1 0 1.379242 2.043606 -0.419392 12 1 0 -0.994996 1.276808 1.287341 13 1 0 -1.379517 -2.037993 -0.422077 14 1 0 -1.197231 -1.271991 1.205745 15 1 0 0.997856 -1.283637 1.289521 16 1 0 1.175232 -2.200088 -0.259688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372885 3.7468836 2.3763533 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 228.7397801535 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999525 0.000027 0.000324 0.030830 Ang= 3.53 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=4724519. 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) = -231.602501178 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -0.000044730 -0.000305454 -0.000051106 2 6 0.001631266 -0.004564415 0.002291368 3 6 -0.001271337 0.004525643 -0.002194080 4 6 -0.000095454 -0.004555885 0.000818968 5 6 -0.000486070 0.004125088 -0.001659706 6 6 0.000405798 0.000588519 0.000674979 7 1 0.000097153 -0.000236913 -0.000533829 8 1 0.000042644 -0.000988111 0.000117606 9 1 0.000538642 0.000682825 -0.000038079 10 1 0.000041594 0.000388099 0.000052794 11 1 -0.000072359 0.000053649 0.000395132 12 1 -0.000014041 -0.000060747 0.000553654 13 1 -0.000416446 0.000691829 -0.000158541 14 1 -0.000832485 0.000322454 -0.000024652 15 1 0.000183753 -0.000110529 -0.000127190 16 1 0.000292070 -0.000556052 -0.000117317 ------------------------------------------------------------------- Cartesian Forces: Max 0.004564415 RMS 0.001463729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005880134 RMS 0.000898958 Search for a saddle point. Step number 56 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06680 0.00044 0.00315 0.01241 0.01687 Eigenvalues --- 0.02278 0.03363 0.04130 0.05097 0.05938 Eigenvalues --- 0.06183 0.06252 0.06386 0.06507 0.07251 Eigenvalues --- 0.07809 0.08189 0.08347 0.08549 0.08980 Eigenvalues --- 0.09470 0.10519 0.15191 0.15457 0.15880 Eigenvalues --- 0.17114 0.19308 0.27553 0.37185 0.37221 Eigenvalues --- 0.37230 0.37232 0.37234 0.37258 0.37273 Eigenvalues --- 0.37290 0.37336 0.37509 0.44459 0.46074 Eigenvalues --- 0.51831 0.635311000.000001000.000001000.00000 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 R2 D20 D36 D6 1 0.52870 -0.50877 0.18635 -0.16529 -0.16342 D33 D41 D18 R1 R13 1 0.15857 0.15530 -0.14625 0.14248 0.13835 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03147 0.14248 0.00046 -0.06680 2 R2 -0.59338 -0.50877 -0.00044 0.00044 3 R3 0.00000 0.00135 0.00106 0.00315 4 R4 0.00000 0.00485 0.00037 0.01241 5 R5 -0.03321 -0.09278 -0.00005 0.01687 6 R6 0.00000 0.03235 -0.00019 0.02278 7 R7 0.59367 0.52870 -0.00012 0.03363 8 R8 0.00000 -0.00428 -0.00010 0.04130 9 R9 0.00000 -0.00058 -0.00012 0.05097 10 R10 -0.02983 -0.11911 0.00023 0.05938 11 R11 0.00000 -0.00355 -0.00016 0.06183 12 R12 0.00000 -0.00452 -0.00011 0.06252 13 R13 0.03179 0.13835 0.00013 0.06386 14 R14 0.00000 0.04487 -0.00027 0.06507 15 R15 0.00000 0.00243 -0.00030 0.07251 16 R16 0.00000 0.00136 0.00003 0.07809 17 A1 0.12497 0.08326 -0.00010 0.08189 18 A2 -0.03503 -0.01812 -0.00031 0.08347 19 A3 0.01313 -0.04320 -0.00010 0.08549 20 A4 0.01372 -0.03880 0.00009 0.08980 21 A5 -0.04874 0.12640 -0.00014 0.09470 22 A6 -0.02709 -0.02497 0.00000 0.10519 23 A7 0.00479 -0.02934 0.00014 0.15191 24 A8 0.00316 0.01201 -0.00078 0.15457 25 A9 -0.00791 0.03443 0.00004 0.15880 26 A10 -0.12401 -0.09658 0.00005 0.17114 27 A11 0.03341 0.06264 -0.00039 0.19308 28 A12 -0.01070 0.04639 0.00025 0.27553 29 A13 -0.01402 -0.06153 -0.00004 0.37185 30 A14 0.04811 -0.10112 0.00006 0.37221 31 A15 0.02702 0.02425 -0.00002 0.37230 32 A16 -0.10378 -0.10009 -0.00001 0.37232 33 A17 0.04643 -0.11589 0.00001 0.37234 34 A18 -0.02595 -0.03970 -0.00006 0.37258 35 A19 -0.01569 0.06178 0.00005 0.37273 36 A20 0.03496 0.03511 0.00017 0.37290 37 A21 0.02536 0.03218 -0.00029 0.37336 38 A22 -0.00447 -0.01667 -0.00057 0.37509 39 A23 -0.00248 0.02568 -0.00526 0.44459 40 A24 0.00700 0.00457 0.00605 0.46074 41 A25 0.10313 0.08271 -0.00011 0.51831 42 A26 -0.04528 0.11384 0.00186 0.63531 43 A27 0.02554 -0.02048 0.000001000.00000 44 A28 0.01329 -0.03344 0.000001000.00000 45 A29 -0.03384 -0.03513 0.000001000.00000 46 A30 -0.02509 -0.02183 0.000001000.00000 47 D1 0.05860 0.08143 0.000001000.00000 48 D2 0.06014 0.02100 0.000001000.00000 49 D3 0.14799 0.08356 0.000001000.00000 50 D4 0.14954 0.02314 0.000001000.00000 51 D5 0.03856 -0.10300 0.000001000.00000 52 D6 0.04010 -0.16342 0.000001000.00000 53 D7 0.00037 -0.02298 0.000001000.00000 54 D8 -0.01650 -0.03344 0.000001000.00000 55 D9 0.01731 -0.03610 0.000001000.00000 56 D10 -0.01616 -0.01970 0.000001000.00000 57 D11 -0.03303 -0.03016 0.000001000.00000 58 D12 0.00078 -0.03282 0.000001000.00000 59 D13 0.02090 -0.01778 0.000001000.00000 60 D14 0.00403 -0.02824 0.000001000.00000 61 D15 0.03784 -0.03090 0.000001000.00000 62 D16 0.06027 0.01687 0.000001000.00000 63 D17 0.14825 0.13051 0.000001000.00000 64 D18 0.03957 -0.14625 0.000001000.00000 65 D19 0.06091 0.07270 0.000001000.00000 66 D20 0.14890 0.18635 0.000001000.00000 67 D21 0.04022 -0.09041 0.000001000.00000 68 D22 0.00781 0.00496 0.000001000.00000 69 D23 -0.01289 0.01931 0.000001000.00000 70 D24 0.02025 0.02144 0.000001000.00000 71 D25 -0.01297 0.00741 0.000001000.00000 72 D26 -0.03366 0.02176 0.000001000.00000 73 D27 -0.00052 0.02388 0.000001000.00000 74 D28 0.02465 0.00118 0.000001000.00000 75 D29 0.00395 0.01553 0.000001000.00000 76 D30 0.03709 0.01765 0.000001000.00000 77 D31 -0.05395 -0.01787 0.000001000.00000 78 D32 -0.05557 -0.06152 0.000001000.00000 79 D33 -0.04250 0.15857 0.000001000.00000 80 D34 -0.04412 0.11493 0.000001000.00000 81 D35 -0.14328 -0.12164 0.000001000.00000 82 D36 -0.14490 -0.16529 0.000001000.00000 83 D37 -0.05649 -0.06670 0.000001000.00000 84 D38 -0.04419 0.10758 0.000001000.00000 85 D39 -0.14424 -0.08217 0.000001000.00000 86 D40 -0.05674 -0.01898 0.000001000.00000 87 D41 -0.04443 0.15530 0.000001000.00000 88 D42 -0.14449 -0.03445 0.000001000.00000 RFO step: Lambda0=3.208981026D-06 Lambda=-6.48109838D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05683213 RMS(Int)= 0.00183798 Iteration 2 RMS(Cart)= 0.00197603 RMS(Int)= 0.00051897 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00051897 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60972 -0.00036 0.00000 0.01757 0.01762 2.62735 R2 4.05003 -0.00060 0.00000 -0.08468 -0.08457 3.96546 R3 2.02914 0.00000 0.00000 0.00102 0.00102 2.03016 R4 2.02973 0.00029 0.00000 0.00166 0.00166 2.03139 R5 2.59990 0.00588 0.00000 -0.00136 -0.00157 2.59833 R6 2.03293 0.00052 0.00000 0.00291 0.00291 2.03584 R7 4.05467 -0.00026 0.00000 -0.05753 -0.05764 3.99702 R8 2.02951 0.00013 0.00000 0.00011 0.00011 2.02962 R9 2.02819 0.00065 0.00000 0.00134 0.00134 2.02953 R10 2.61757 -0.00472 0.00000 0.00502 0.00517 2.62274 R11 2.03081 -0.00024 0.00000 0.00034 0.00034 2.03115 R12 2.02911 -0.00001 0.00000 0.00058 0.00058 2.02970 R13 2.61113 0.00094 0.00000 0.00488 0.00488 2.61601 R14 2.03420 -0.00015 0.00000 0.00607 0.00607 2.04026 R15 2.02915 0.00019 0.00000 0.00199 0.00199 2.03115 R16 2.02976 0.00000 0.00000 -0.00001 -0.00001 2.02975 A1 1.80172 -0.00056 0.00000 0.00930 0.00900 1.81072 A2 2.09600 -0.00019 0.00000 -0.00260 -0.00269 2.09331 A3 2.06775 0.00031 0.00000 -0.00357 -0.00398 2.06377 A4 1.75937 0.00040 0.00000 -0.02183 -0.02148 1.73789 A5 1.59888 0.00000 0.00000 0.03917 0.03902 1.63790 A6 2.00197 -0.00001 0.00000 -0.00673 -0.00658 1.99539 A7 2.12624 -0.00055 0.00000 -0.02452 -0.02642 2.09982 A8 2.05294 -0.00032 0.00000 -0.00810 -0.00930 2.04364 A9 2.04712 0.00078 0.00000 0.00180 0.00026 2.04738 A10 1.80876 -0.00101 0.00000 -0.00197 -0.00298 1.80578 A11 2.07956 0.00052 0.00000 0.01814 0.01833 2.09789 A12 2.07880 0.00025 0.00000 -0.01133 -0.01138 2.06742 A13 1.77652 -0.00015 0.00000 -0.02447 -0.02402 1.75250 A14 1.58511 0.00031 0.00000 0.01967 0.02013 1.60524 A15 2.00243 -0.00032 0.00000 -0.00399 -0.00394 1.99849 A16 1.79745 0.00100 0.00000 0.01438 0.01385 1.81130 A17 1.60238 -0.00048 0.00000 0.00044 0.00045 1.60284 A18 1.75679 -0.00024 0.00000 0.00428 0.00468 1.76147 A19 2.07049 -0.00007 0.00000 0.00358 0.00362 2.07411 A20 2.09566 -0.00036 0.00000 -0.01149 -0.01156 2.08410 A21 2.00149 0.00028 0.00000 -0.00159 -0.00167 1.99982 A22 2.12542 0.00008 0.00000 -0.01134 -0.01335 2.11207 A23 2.05315 -0.00050 0.00000 -0.00979 -0.01172 2.04143 A24 2.04861 0.00042 0.00000 -0.01418 -0.01612 2.03249 A25 1.80599 0.00073 0.00000 0.01113 0.01067 1.81666 A26 1.58360 0.00014 0.00000 0.04067 0.04067 1.62427 A27 1.78018 -0.00090 0.00000 -0.02626 -0.02614 1.75405 A28 2.07962 -0.00024 0.00000 0.00189 0.00122 2.08084 A29 2.08081 0.00021 0.00000 -0.00855 -0.00846 2.07235 A30 2.00061 0.00002 0.00000 -0.00566 -0.00541 1.99520 D1 1.16643 -0.00060 0.00000 -0.01700 -0.01723 1.14920 D2 -1.60945 -0.00045 0.00000 0.07781 0.07732 -1.53213 D3 3.10423 -0.00058 0.00000 -0.03889 -0.03893 3.06530 D4 0.32835 -0.00044 0.00000 0.05592 0.05562 0.38397 D5 -0.56539 -0.00036 0.00000 -0.06766 -0.06756 -0.63295 D6 2.94192 -0.00022 0.00000 0.02715 0.02699 2.96891 D7 -0.07672 -0.00021 0.00000 0.05715 0.05706 -0.01967 D8 -2.17580 -0.00011 0.00000 0.04187 0.04140 -2.13439 D9 2.09347 -0.00007 0.00000 0.04090 0.04080 2.13427 D10 -2.25309 0.00005 0.00000 0.06546 0.06546 -2.18763 D11 1.93102 0.00015 0.00000 0.05018 0.04981 1.98083 D12 -0.08290 0.00020 0.00000 0.04921 0.04920 -0.03369 D13 2.01369 0.00002 0.00000 0.06622 0.06652 2.08022 D14 -0.08538 0.00012 0.00000 0.05095 0.05087 -0.03451 D15 -2.09930 0.00017 0.00000 0.04998 0.05027 -2.04904 D16 -1.09124 -0.00036 0.00000 -0.04581 -0.04578 -1.13702 D17 -3.04748 0.00028 0.00000 -0.02282 -0.02254 -3.07002 D18 0.63204 -0.00052 0.00000 -0.02731 -0.02742 0.60462 D19 1.68579 -0.00072 0.00000 -0.14227 -0.14244 1.54335 D20 -0.27044 -0.00008 0.00000 -0.11928 -0.11920 -0.38964 D21 -2.87411 -0.00088 0.00000 -0.12377 -0.12408 -2.99819 D22 -0.07683 0.00016 0.00000 0.08448 0.08433 0.00750 D23 2.01672 0.00012 0.00000 0.09076 0.09067 2.10738 D24 -2.25008 0.00027 0.00000 0.08976 0.08964 -2.16044 D25 2.09153 0.00025 0.00000 0.09315 0.09313 2.18466 D26 -2.09810 0.00022 0.00000 0.09943 0.09946 -1.99864 D27 -0.08172 0.00036 0.00000 0.09843 0.09844 0.01672 D28 -2.17592 -0.00002 0.00000 0.09090 0.09080 -2.08512 D29 -0.08237 -0.00006 0.00000 0.09718 0.09713 0.01476 D30 1.93401 0.00008 0.00000 0.09618 0.09611 2.03012 D31 1.16468 -0.00017 0.00000 -0.05243 -0.05257 1.11211 D32 -1.61426 -0.00024 0.00000 0.06057 0.06040 -1.55386 D33 -0.56966 -0.00017 0.00000 -0.06262 -0.06259 -0.63225 D34 2.93458 -0.00023 0.00000 0.05039 0.05038 2.98496 D35 3.09607 0.00007 0.00000 -0.04229 -0.04248 3.05359 D36 0.31714 0.00001 0.00000 0.07071 0.07049 0.38762 D37 -1.09057 -0.00073 0.00000 -0.01456 -0.01473 -1.10530 D38 0.62951 -0.00021 0.00000 0.04116 0.04093 0.67044 D39 -3.05004 -0.00023 0.00000 0.01450 0.01438 -3.03566 D40 1.68926 -0.00085 0.00000 -0.12641 -0.12628 1.56298 D41 -2.87384 -0.00032 0.00000 -0.07070 -0.07062 -2.94446 D42 -0.27020 -0.00034 0.00000 -0.09735 -0.09717 -0.36738 Item Value Threshold Converged? Maximum Force 0.005880 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.185669 0.001800 NO RMS Displacement 0.056808 0.001200 NO Predicted change in Energy=-3.952642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571522 -1.548919 1.967510 2 6 0 1.394175 -0.905431 1.049803 3 6 0 0.985520 0.263201 0.451584 4 6 0 -0.681178 -0.332888 -0.706252 5 6 0 -0.790143 -1.693127 -0.453016 6 6 0 -1.074007 -2.161437 0.818393 7 1 0 0.865388 -2.497067 2.378379 8 1 0 2.100083 -1.515685 0.511371 9 1 0 -0.233248 -2.357140 -1.096927 10 1 0 -1.775035 -1.624344 1.431066 11 1 0 -1.052832 -3.220662 0.995249 12 1 0 -0.023109 -0.944937 2.628700 13 1 0 1.592754 0.723842 -0.305132 14 1 0 0.389620 0.949660 1.023526 15 1 0 -1.330661 0.345441 -0.183453 16 1 0 -0.380325 -0.000541 -1.682294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390332 0.000000 3 C 2.398585 1.374979 0.000000 4 C 3.193273 2.778241 2.115133 0.000000 5 C 2.780985 2.765895 2.792579 1.387895 0.000000 6 C 2.098431 2.779033 3.202354 2.412974 1.384331 7 H 1.074316 2.139635 3.368390 4.073142 3.376966 8 H 2.111385 1.077322 2.100063 3.258379 3.052038 9 H 3.269809 3.060133 3.278638 2.109707 1.079661 10 H 2.408275 3.272017 3.484663 2.726263 2.127089 11 H 2.525577 3.369141 4.072806 3.372309 2.121283 12 H 1.074966 2.122068 2.686403 3.453920 3.262683 13 H 3.372427 2.128336 1.074031 2.539359 3.397323 14 H 2.677143 2.109784 1.073983 2.404926 3.249052 15 H 3.439991 3.241964 2.403066 1.074838 2.126166 16 H 4.077322 3.381128 2.547258 1.074069 2.131648 6 7 8 9 10 6 C 0.000000 7 H 2.511465 0.000000 8 H 3.253630 2.444033 0.000000 9 H 2.100863 3.647510 2.956197 0.000000 10 H 1.074838 2.937836 3.984242 3.050385 0.000000 11 H 1.074097 2.473096 3.616898 2.407196 1.805476 12 H 2.421047 1.805879 3.052339 3.989834 2.228265 13 H 4.086411 4.254944 2.437118 3.667924 4.457619 14 H 3.444301 3.733887 3.043997 3.977337 3.387819 15 H 2.711826 4.411968 3.964413 3.056582 2.585381 16 H 3.376996 4.926815 3.641463 2.432662 3.778222 11 12 13 14 15 11 H 0.000000 12 H 2.984529 0.000000 13 H 4.924350 3.742085 0.000000 14 H 4.412828 2.517226 1.806615 0.000000 15 H 3.766114 3.359013 2.950313 2.186606 0.000000 16 H 4.241542 4.427657 2.512836 2.969370 1.808139 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 -1.005351 1.236006 0.185550 2 6 0 -1.376484 0.044813 -0.427918 3 6 0 -1.106033 -1.160446 0.176049 4 6 0 1.007464 -1.243020 0.186007 5 6 0 1.387764 -0.049048 -0.410696 6 6 0 1.091980 1.168461 0.177994 7 1 0 -1.155860 2.170441 -0.322715 8 1 0 -1.460754 0.051522 -1.501918 9 1 0 1.493629 -0.050656 -1.485153 10 1 0 1.156386 1.264051 1.246633 11 1 0 1.314915 2.070400 -0.360978 12 1 0 -1.071586 1.298804 1.256634 13 1 0 -1.333843 -2.080775 -0.328569 14 1 0 -1.150309 -1.217174 1.247618 15 1 0 1.033928 -1.318403 1.257871 16 1 0 1.177449 -2.168810 -0.331334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5421480 3.8339899 2.4187640 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 229.7187104504 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= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000617 0.001451 -0.008086 Ang= 0.94 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=4724547. 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) = -231.601781497 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 0.001580063 -0.001050075 -0.001876482 2 6 -0.005603816 -0.007127150 0.000906888 3 6 0.002895640 0.005798591 -0.000139140 4 6 -0.005412231 -0.007734428 -0.002841695 5 6 0.007843885 0.008819280 -0.000078682 6 6 -0.000501467 -0.002059362 0.002662187 7 1 0.001403140 0.000656240 0.000077175 8 1 0.002724513 0.001626162 0.002921762 9 1 -0.004311902 0.001037453 -0.001316852 10 1 0.000109897 0.000635929 -0.000466621 11 1 -0.000892556 -0.000325862 0.000388927 12 1 -0.000223101 -0.000038075 -0.000101492 13 1 0.000129573 -0.000639048 -0.000263030 14 1 0.000191715 0.000791759 0.000279996 15 1 -0.000316442 -0.000538558 -0.000244498 16 1 0.000383089 0.000147143 0.000091557 ------------------------------------------------------------------- Cartesian Forces: Max 0.008819280 RMS 0.002980059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006640351 RMS 0.001346791 Search for a saddle point. Step number 57 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 55 56 57 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06814 0.00300 0.00458 0.01527 0.01802 Eigenvalues --- 0.02603 0.03326 0.04147 0.05163 0.05926 Eigenvalues --- 0.06103 0.06288 0.06518 0.06578 0.07198 Eigenvalues --- 0.07797 0.08207 0.08315 0.08516 0.08982 Eigenvalues --- 0.09521 0.10508 0.14907 0.15216 0.15704 Eigenvalues --- 0.16663 0.19313 0.27167 0.37191 0.37221 Eigenvalues --- 0.37230 0.37232 0.37234 0.37261 0.37273 Eigenvalues --- 0.37290 0.37362 0.37633 0.44757 0.46192 Eigenvalues --- 0.51454 0.621331000.000001000.000001000.00000 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: R2 R7 D6 D20 D41 1 0.53263 -0.50704 0.16550 -0.16133 -0.14632 D38 R1 R13 D35 D18 1 -0.14443 -0.14407 -0.13950 0.13314 0.12915 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03154 -0.14407 -0.00245 -0.06814 2 R2 -0.59255 0.53263 0.00006 0.00300 3 R3 0.00000 -0.00174 0.00032 0.00458 4 R4 0.00000 -0.00517 -0.00062 0.01527 5 R5 -0.03158 0.09296 -0.00522 0.01802 6 R6 0.00000 -0.02936 0.00257 0.02603 7 R7 0.59352 -0.50704 0.00023 0.03326 8 R8 0.00000 0.00405 -0.00081 0.04147 9 R9 0.00000 0.00049 0.00029 0.05163 10 R10 -0.03134 0.11479 -0.00116 0.05926 11 R11 0.00000 0.00324 0.00020 0.06103 12 R12 0.00000 0.00413 -0.00008 0.06288 13 R13 0.03136 -0.13950 0.00012 0.06518 14 R14 0.00000 -0.04209 0.00069 0.06578 15 R15 0.00000 -0.00276 0.00062 0.07198 16 R16 0.00000 -0.00187 -0.00013 0.07797 17 A1 0.12387 -0.09413 0.00099 0.08207 18 A2 -0.03187 0.01572 0.00029 0.08315 19 A3 0.00804 0.05380 0.00005 0.08516 20 A4 0.01248 0.03433 -0.00011 0.08982 21 A5 -0.04665 -0.12834 0.00018 0.09521 22 A6 -0.02790 0.03109 0.00033 0.10508 23 A7 0.00034 0.03539 -0.00116 0.14907 24 A8 0.00575 -0.00920 0.00063 0.15216 25 A9 -0.00605 -0.03919 0.00130 0.15704 26 A10 -0.12362 0.08527 0.00060 0.16663 27 A11 0.03231 -0.06407 0.00102 0.19313 28 A12 -0.01053 -0.03848 0.00259 0.27167 29 A13 -0.01204 0.05114 -0.00072 0.37191 30 A14 0.04653 0.10559 -0.00030 0.37221 31 A15 0.02744 -0.01953 -0.00011 0.37230 32 A16 -0.10412 0.09405 0.00000 0.37232 33 A17 0.04602 0.11055 -0.00015 0.37234 34 A18 -0.02549 0.02998 -0.00042 0.37261 35 A19 -0.01430 -0.06472 -0.00001 0.37273 36 A20 0.03516 -0.02754 -0.00009 0.37290 37 A21 0.02557 -0.03116 -0.00131 0.37362 38 A22 -0.00080 0.00357 -0.00377 0.37633 39 A23 -0.00552 -0.01384 -0.00598 0.44757 40 A24 0.00630 0.01104 0.00654 0.46192 41 A25 0.10347 -0.08934 -0.00204 0.51454 42 A26 -0.04616 -0.11973 -0.00200 0.62133 43 A27 0.02641 0.01562 0.000001000.00000 44 A28 0.01230 0.03003 0.000001000.00000 45 A29 -0.03442 0.04666 0.000001000.00000 46 A30 -0.02598 0.02769 0.000001000.00000 47 D1 0.06165 -0.06567 0.000001000.00000 48 D2 0.06309 -0.02455 0.000001000.00000 49 D3 0.14901 -0.08147 0.000001000.00000 50 D4 0.15045 -0.04036 0.000001000.00000 51 D5 0.03978 0.12439 0.000001000.00000 52 D6 0.04122 0.16550 0.000001000.00000 53 D7 0.00377 0.02449 0.000001000.00000 54 D8 -0.01633 0.05100 0.000001000.00000 55 D9 0.01712 0.04786 0.000001000.00000 56 D10 -0.01236 0.02805 0.000001000.00000 57 D11 -0.03246 0.05456 0.000001000.00000 58 D12 0.00099 0.05142 0.000001000.00000 59 D13 0.02454 0.01893 0.000001000.00000 60 D14 0.00444 0.04544 0.000001000.00000 61 D15 0.03789 0.04230 0.000001000.00000 62 D16 0.06100 -0.03356 0.000001000.00000 63 D17 0.14882 -0.12783 0.000001000.00000 64 D18 0.03956 0.12915 0.000001000.00000 65 D19 0.06257 -0.06706 0.000001000.00000 66 D20 0.15039 -0.16133 0.000001000.00000 67 D21 0.04113 0.09565 0.000001000.00000 68 D22 0.00478 -0.01260 0.000001000.00000 69 D23 -0.01503 -0.02980 0.000001000.00000 70 D24 0.01851 -0.03263 0.000001000.00000 71 D25 -0.01289 -0.02842 0.000001000.00000 72 D26 -0.03270 -0.04562 0.000001000.00000 73 D27 0.00084 -0.04845 0.000001000.00000 74 D28 0.02393 -0.01883 0.000001000.00000 75 D29 0.00412 -0.03603 0.000001000.00000 76 D30 0.03766 -0.03886 0.000001000.00000 77 D31 -0.05527 0.04326 0.000001000.00000 78 D32 -0.05689 0.03871 0.000001000.00000 79 D33 -0.04254 -0.12285 0.000001000.00000 80 D34 -0.04416 -0.12740 0.000001000.00000 81 D35 -0.14295 0.13314 0.000001000.00000 82 D36 -0.14457 0.12859 0.000001000.00000 83 D37 -0.05634 0.04435 0.000001000.00000 84 D38 -0.04286 -0.14443 0.000001000.00000 85 D39 -0.14300 0.06369 0.000001000.00000 86 D40 -0.05777 0.04246 0.000001000.00000 87 D41 -0.04429 -0.14632 0.000001000.00000 88 D42 -0.14444 0.06180 0.000001000.00000 RFO step: Lambda0=8.787946909D-05 Lambda=-1.98761154D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03017048 RMS(Int)= 0.00095601 Iteration 2 RMS(Cart)= 0.00082752 RMS(Int)= 0.00033323 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00033323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62735 -0.00287 0.00000 -0.01754 -0.01763 2.60971 R2 3.96546 -0.00031 0.00000 0.07047 0.07046 4.03592 R3 2.03016 -0.00017 0.00000 -0.00078 -0.00078 2.02938 R4 2.03139 0.00004 0.00000 -0.00114 -0.00114 2.03026 R5 2.59833 0.00471 0.00000 0.01435 0.01435 2.61269 R6 2.03584 -0.00060 0.00000 -0.00205 -0.00205 2.03379 R7 3.99702 0.00373 0.00000 0.03596 0.03596 4.03299 R8 2.02962 -0.00002 0.00000 -0.00014 -0.00014 2.02948 R9 2.02953 0.00055 0.00000 0.00075 0.00075 2.03029 R10 2.62274 -0.00664 0.00000 -0.01282 -0.01282 2.60992 R11 2.03115 -0.00027 0.00000 -0.00112 -0.00112 2.03003 R12 2.02970 0.00007 0.00000 0.00000 0.00000 2.02970 R13 2.61601 0.00329 0.00000 -0.00391 -0.00382 2.61219 R14 2.04026 -0.00208 0.00000 -0.00617 -0.00617 2.03409 R15 2.03115 -0.00002 0.00000 -0.00106 -0.00106 2.03009 R16 2.02975 0.00037 0.00000 0.00013 0.00013 2.02988 A1 1.81072 -0.00002 0.00000 -0.00446 -0.00439 1.80633 A2 2.09331 -0.00096 0.00000 -0.00228 -0.00238 2.09093 A3 2.06377 0.00034 0.00000 0.00587 0.00548 2.06925 A4 1.73789 0.00199 0.00000 0.02710 0.02706 1.76495 A5 1.63790 -0.00125 0.00000 -0.04005 -0.04001 1.59789 A6 1.99539 0.00024 0.00000 0.00519 0.00548 2.00088 A7 2.09982 0.00152 0.00000 0.01980 0.01886 2.11868 A8 2.04364 -0.00060 0.00000 0.00845 0.00728 2.05093 A9 2.04738 -0.00028 0.00000 0.00548 0.00430 2.05168 A10 1.80578 -0.00106 0.00000 0.00178 0.00196 1.80775 A11 2.09789 0.00012 0.00000 -0.00740 -0.00753 2.09036 A12 2.06742 -0.00003 0.00000 0.00258 0.00263 2.07005 A13 1.75250 0.00089 0.00000 0.01256 0.01253 1.76503 A14 1.60524 0.00005 0.00000 -0.00788 -0.00794 1.59729 A15 1.99849 -0.00001 0.00000 0.00163 0.00166 2.00015 A16 1.81130 -0.00035 0.00000 -0.00529 -0.00509 1.80620 A17 1.60284 -0.00049 0.00000 -0.00425 -0.00420 1.59864 A18 1.76147 0.00083 0.00000 0.00469 0.00450 1.76597 A19 2.07411 0.00009 0.00000 0.00270 0.00260 2.07672 A20 2.08410 -0.00015 0.00000 -0.00066 -0.00062 2.08348 A21 1.99982 0.00008 0.00000 0.00061 0.00063 2.00045 A22 2.11207 0.00229 0.00000 0.01780 0.01671 2.12878 A23 2.04143 -0.00111 0.00000 0.00476 0.00336 2.04479 A24 2.03249 -0.00029 0.00000 0.01430 0.01311 2.04560 A25 1.81666 -0.00006 0.00000 -0.01048 -0.01016 1.80650 A26 1.62427 0.00012 0.00000 -0.02723 -0.02751 1.59676 A27 1.75405 0.00022 0.00000 0.01268 0.01259 1.76663 A28 2.08084 -0.00076 0.00000 -0.00321 -0.00361 2.07723 A29 2.07235 0.00059 0.00000 0.01160 0.01151 2.08386 A30 1.99520 -0.00001 0.00000 0.00470 0.00477 1.99997 D1 1.14920 -0.00109 0.00000 -0.01652 -0.01636 1.13284 D2 -1.53213 -0.00248 0.00000 -0.09677 -0.09683 -1.62896 D3 3.06530 0.00092 0.00000 0.01304 0.01316 3.07846 D4 0.38397 -0.00046 0.00000 -0.06721 -0.06730 0.31667 D5 -0.63295 0.00028 0.00000 0.03178 0.03193 -0.60102 D6 2.96891 -0.00111 0.00000 -0.04847 -0.04854 2.92037 D7 -0.01967 -0.00058 0.00000 0.00796 0.00798 -0.01168 D8 -2.13439 0.00020 0.00000 0.02245 0.02223 -2.11216 D9 2.13427 0.00014 0.00000 0.02204 0.02199 2.15626 D10 -2.18763 -0.00035 0.00000 0.00098 0.00096 -2.18666 D11 1.98083 0.00043 0.00000 0.01548 0.01521 1.99605 D12 -0.03369 0.00038 0.00000 0.01506 0.01498 -0.01872 D13 2.08022 -0.00063 0.00000 0.00023 0.00056 2.08078 D14 -0.03451 0.00015 0.00000 0.01472 0.01481 -0.01970 D15 -2.04904 0.00010 0.00000 0.01431 0.01457 -2.03446 D16 -1.13702 0.00037 0.00000 0.00767 0.00763 -1.12940 D17 -3.07002 -0.00005 0.00000 -0.00579 -0.00582 -3.07584 D18 0.60462 -0.00021 0.00000 0.00024 0.00024 0.60486 D19 1.54335 0.00168 0.00000 0.08885 0.08889 1.63224 D20 -0.38964 0.00126 0.00000 0.07539 0.07544 -0.31420 D21 -2.99819 0.00110 0.00000 0.08143 0.08150 -2.91669 D22 0.00750 -0.00034 0.00000 -0.00504 -0.00495 0.00256 D23 2.10738 -0.00046 0.00000 -0.00445 -0.00438 2.10300 D24 -2.16044 -0.00039 0.00000 -0.00420 -0.00414 -2.16458 D25 2.18466 -0.00025 0.00000 -0.00722 -0.00715 2.17751 D26 -1.99864 -0.00037 0.00000 -0.00664 -0.00659 -2.00523 D27 0.01672 -0.00030 0.00000 -0.00638 -0.00634 0.01038 D28 -2.08512 -0.00014 0.00000 -0.00571 -0.00569 -2.09080 D29 0.01476 -0.00026 0.00000 -0.00513 -0.00512 0.00964 D30 2.03012 -0.00019 0.00000 -0.00487 -0.00487 2.02525 D31 1.11211 -0.00056 0.00000 0.00932 0.00949 1.12160 D32 -1.55386 -0.00248 0.00000 -0.07881 -0.07864 -1.63251 D33 -0.63225 0.00021 0.00000 0.01664 0.01667 -0.61558 D34 2.98496 -0.00171 0.00000 -0.07149 -0.07146 2.91351 D35 3.05359 0.00015 0.00000 0.01113 0.01123 3.06482 D36 0.38762 -0.00177 0.00000 -0.07699 -0.07690 0.31072 D37 -1.10530 -0.00085 0.00000 -0.01210 -0.01230 -1.11761 D38 0.67044 -0.00102 0.00000 -0.05264 -0.05277 0.61768 D39 -3.03566 -0.00136 0.00000 -0.02613 -0.02638 -3.06204 D40 1.56298 0.00085 0.00000 0.07312 0.07334 1.63632 D41 -2.94446 0.00067 0.00000 0.03258 0.03288 -2.91158 D42 -0.36738 0.00034 0.00000 0.05909 0.05927 -0.30811 Item Value Threshold Converged? Maximum Force 0.006640 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.129893 0.001800 NO RMS Displacement 0.030256 0.001200 NO Predicted change in Energy=-1.032321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591737 -1.555966 1.976217 2 6 0 1.397354 -0.903669 1.063719 3 6 0 0.990203 0.267060 0.451237 4 6 0 -0.691875 -0.336600 -0.715326 5 6 0 -0.796594 -1.688709 -0.453976 6 6 0 -1.088064 -2.169655 0.808765 7 1 0 0.908159 -2.493772 2.392950 8 1 0 2.163553 -1.480564 0.575442 9 1 0 -0.301984 -2.360369 -1.134313 10 1 0 -1.761617 -1.614613 1.435125 11 1 0 -1.087213 -3.229696 0.982395 12 1 0 -0.034465 -0.967670 2.621229 13 1 0 1.610898 0.720146 -0.298986 14 1 0 0.389147 0.958852 1.011996 15 1 0 -1.336687 0.345968 -0.193481 16 1 0 -0.394028 -0.010776 -1.694485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381001 0.000000 3 C 2.409930 1.382574 0.000000 4 C 3.221633 2.802043 2.134165 0.000000 5 C 2.801950 2.780844 2.799479 1.381111 0.000000 6 C 2.135718 2.800897 3.222514 2.416590 1.382309 7 H 1.073903 2.129459 3.376266 4.107904 3.414571 8 H 2.106766 1.076235 2.108641 3.335896 3.140939 9 H 3.334846 3.137048 3.329729 2.103142 1.076394 10 H 2.415470 3.259215 3.475808 2.720681 2.122608 11 H 2.570589 3.404422 4.101840 3.377655 2.126562 12 H 1.074365 2.116610 2.698772 3.458762 3.249250 13 H 3.375785 2.130573 1.073957 2.567648 3.409197 14 H 2.700940 2.118524 1.074381 2.414632 3.250329 15 H 3.470413 3.258393 2.415844 1.074246 2.121195 16 H 4.102853 3.407931 2.568542 1.074070 2.125178 6 7 8 9 10 6 C 0.000000 7 H 2.568968 0.000000 8 H 3.332011 2.430214 0.000000 9 H 2.104719 3.731464 3.126690 0.000000 10 H 1.074278 2.969520 4.020445 3.047736 0.000000 11 H 1.074167 2.552011 3.713833 2.419250 1.807838 12 H 2.416581 1.808214 3.046241 4.014383 2.192814 13 H 4.106392 4.250839 2.431702 3.721084 4.453324 14 H 3.465691 3.754600 3.047925 4.012672 3.380466 15 H 2.719314 4.448941 4.022330 3.046315 2.583951 16 H 3.377678 4.956620 3.722105 2.417200 3.773202 11 12 13 14 15 11 H 0.000000 12 H 2.985099 0.000000 13 H 4.952070 3.752812 0.000000 14 H 4.441222 2.545696 1.807852 0.000000 15 H 3.772307 3.368088 2.973112 2.192557 0.000000 16 H 4.243541 4.435123 2.549783 2.979694 1.808006 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 -1.071696 1.201523 0.180580 2 6 0 -1.389680 -0.002636 -0.416120 3 6 0 -1.063808 -1.208391 0.176732 4 6 0 1.070353 -1.204832 0.179202 5 6 0 1.391151 0.002682 -0.409411 6 6 0 1.063991 1.211747 0.175317 7 1 0 -1.284563 2.122449 -0.329176 8 1 0 -1.562270 -0.000767 -1.478425 9 1 0 1.564413 0.000742 -1.471768 10 1 0 1.094106 1.297989 1.245704 11 1 0 1.267339 2.124876 -0.352585 12 1 0 -1.098469 1.266394 1.252651 13 1 0 -1.268966 -2.128352 -0.338017 14 1 0 -1.093394 -1.279293 1.248363 15 1 0 1.099152 -1.285953 1.249994 16 1 0 1.280790 -2.118637 -0.344538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347601 3.7666337 2.3825312 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 228.9066114193 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= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.000630 -0.001586 -0.019619 Ang= -2.26 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=4724547. 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) = -231.602773745 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 0.000060383 0.000248924 0.000775049 2 6 -0.000397994 0.000327300 -0.001041643 3 6 0.000257027 -0.000119214 0.000466359 4 6 -0.000513006 0.000662279 -0.000258269 5 6 0.001150262 -0.001110563 0.000899991 6 6 -0.000684936 0.000061278 -0.000762720 7 1 -0.000002839 -0.000146122 -0.000277512 8 1 0.000307980 0.000169512 0.000112938 9 1 -0.000214427 -0.000233758 -0.000174294 10 1 0.000135502 0.000262596 -0.000056827 11 1 -0.000018248 0.000103678 0.000121027 12 1 -0.000163863 -0.000247082 0.000114726 13 1 0.000058398 -0.000255119 -0.000096513 14 1 -0.000001657 0.000084835 -0.000113347 15 1 0.000032760 -0.000029288 0.000217210 16 1 -0.000005342 0.000220743 0.000073827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150262 RMS 0.000415542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812396 RMS 0.000173548 Search for a saddle point. Step number 58 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 55 56 57 58 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06798 0.00289 0.01108 0.01693 0.01788 Eigenvalues --- 0.02981 0.03345 0.04181 0.05118 0.05763 Eigenvalues --- 0.06149 0.06255 0.06491 0.06602 0.07238 Eigenvalues --- 0.07848 0.08233 0.08330 0.08564 0.08997 Eigenvalues --- 0.09523 0.10535 0.14212 0.15372 0.15610 Eigenvalues --- 0.16858 0.19343 0.26517 0.37197 0.37224 Eigenvalues --- 0.37230 0.37232 0.37234 0.37261 0.37273 Eigenvalues --- 0.37290 0.37369 0.37808 0.44876 0.46267 Eigenvalues --- 0.50709 0.602771000.000001000.000001000.00000 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 R2 D20 D6 D34 1 0.52811 -0.50415 0.17169 -0.15696 0.15599 D33 D18 R13 R1 D17 1 0.14795 -0.14548 0.14298 0.13723 0.13229 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03192 0.13723 -0.00019 -0.06798 2 R2 -0.59371 -0.50415 0.00005 0.00289 3 R3 0.00000 0.00098 -0.00051 0.01108 4 R4 0.00000 0.00464 0.00050 0.01693 5 R5 -0.03208 -0.09166 0.00031 0.01788 6 R6 0.00000 0.03047 0.00010 0.02981 7 R7 0.59341 0.52811 -0.00011 0.03345 8 R8 0.00000 -0.00448 0.00012 0.04181 9 R9 0.00000 -0.00120 -0.00002 0.05118 10 R10 -0.03093 -0.12079 0.00004 0.05763 11 R11 0.00000 -0.00417 -0.00001 0.06149 12 R12 0.00000 -0.00472 0.00003 0.06255 13 R13 0.03108 0.14298 0.00003 0.06491 14 R14 0.00000 0.04451 0.00003 0.06602 15 R15 0.00000 0.00244 -0.00006 0.07238 16 R16 0.00000 0.00196 0.00009 0.07848 17 A1 0.12436 0.08724 -0.00016 0.08233 18 A2 -0.03399 -0.01268 0.00007 0.08330 19 A3 0.01135 -0.05141 -0.00008 0.08564 20 A4 0.01339 -0.03835 -0.00003 0.08997 21 A5 -0.04792 0.12970 -0.00010 0.09523 22 A6 -0.02721 -0.02843 -0.00022 0.10535 23 A7 0.00023 -0.03414 0.00001 0.14212 24 A8 0.00547 0.00798 0.00017 0.15372 25 A9 -0.00571 0.03875 -0.00006 0.15610 26 A10 -0.12427 -0.09205 0.00008 0.16858 27 A11 0.03389 0.06673 -0.00016 0.19343 28 A12 -0.01114 0.04327 -0.00016 0.26517 29 A13 -0.01334 -0.06440 0.00007 0.37197 30 A14 0.04783 -0.10464 0.00008 0.37224 31 A15 0.02720 0.02385 -0.00001 0.37230 32 A16 -0.10363 -0.10034 0.00000 0.37232 33 A17 0.04623 -0.11385 0.00003 0.37234 34 A18 -0.02615 -0.03757 0.00013 0.37261 35 A19 -0.01423 0.06563 -0.00001 0.37273 36 A20 0.03473 0.02934 0.00004 0.37290 37 A21 0.02536 0.03640 0.00019 0.37369 38 A22 -0.00019 -0.00422 0.00075 0.37808 39 A23 -0.00502 0.01337 0.00068 0.44876 40 A24 0.00520 -0.01115 -0.00081 0.46267 41 A25 0.10376 0.08150 0.00011 0.50709 42 A26 -0.04628 0.11982 0.00013 0.60277 43 A27 0.02600 -0.02045 0.000001000.00000 44 A28 0.01420 -0.02840 0.000001000.00000 45 A29 -0.03464 -0.03845 0.000001000.00000 46 A30 -0.02535 -0.02576 0.000001000.00000 47 D1 0.05962 0.07715 0.000001000.00000 48 D2 0.06085 0.03135 0.000001000.00000 49 D3 0.14821 0.08503 0.000001000.00000 50 D4 0.14944 0.03924 0.000001000.00000 51 D5 0.03918 -0.11116 0.000001000.00000 52 D6 0.04041 -0.15696 0.000001000.00000 53 D7 0.00415 -0.02417 0.000001000.00000 54 D8 -0.01479 -0.04364 0.000001000.00000 55 D9 0.01878 -0.04247 0.000001000.00000 56 D10 -0.01433 -0.02906 0.000001000.00000 57 D11 -0.03327 -0.04854 0.000001000.00000 58 D12 0.00030 -0.04737 0.000001000.00000 59 D13 0.02301 -0.02507 0.000001000.00000 60 D14 0.00407 -0.04454 0.000001000.00000 61 D15 0.03764 -0.04337 0.000001000.00000 62 D16 0.05995 0.01880 0.000001000.00000 63 D17 0.14843 0.13229 0.000001000.00000 64 D18 0.03937 -0.14548 0.000001000.00000 65 D19 0.06104 0.05821 0.000001000.00000 66 D20 0.14952 0.17169 0.000001000.00000 67 D21 0.04046 -0.10608 0.000001000.00000 68 D22 0.00454 0.00845 0.000001000.00000 69 D23 -0.01459 0.02606 0.000001000.00000 70 D24 0.01892 0.03230 0.000001000.00000 71 D25 -0.01412 0.01726 0.000001000.00000 72 D26 -0.03326 0.03487 0.000001000.00000 73 D27 0.00026 0.04111 0.000001000.00000 74 D28 0.02319 0.00971 0.000001000.00000 75 D29 0.00405 0.02732 0.000001000.00000 76 D30 0.03757 0.03356 0.000001000.00000 77 D31 -0.05514 -0.02606 0.000001000.00000 78 D32 -0.05622 -0.01802 0.000001000.00000 79 D33 -0.04304 0.14795 0.000001000.00000 80 D34 -0.04413 0.15599 0.000001000.00000 81 D35 -0.14339 -0.12878 0.000001000.00000 82 D36 -0.14448 -0.12074 0.000001000.00000 83 D37 -0.05506 -0.05988 0.000001000.00000 84 D38 -0.04297 0.12246 0.000001000.00000 85 D39 -0.14337 -0.07303 0.000001000.00000 86 D40 -0.05612 -0.06279 0.000001000.00000 87 D41 -0.04403 0.11955 0.000001000.00000 88 D42 -0.14443 -0.07594 0.000001000.00000 RFO step: Lambda0=5.568396587D-07 Lambda=-5.06944081D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00478151 RMS(Int)= 0.00002337 Iteration 2 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000891 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60971 0.00054 0.00000 0.00153 0.00154 2.61125 R2 4.03592 0.00012 0.00000 0.00891 0.00891 4.04484 R3 2.02938 0.00002 0.00000 0.00000 0.00000 2.02938 R4 2.03026 0.00003 0.00000 -0.00013 -0.00013 2.03013 R5 2.61269 -0.00049 0.00000 -0.00222 -0.00222 2.61047 R6 2.03379 0.00008 0.00000 0.00053 0.00053 2.03431 R7 4.03299 -0.00004 0.00000 0.01265 0.01265 4.04564 R8 2.02948 -0.00001 0.00000 -0.00012 -0.00012 2.02936 R9 2.03029 0.00000 0.00000 -0.00023 -0.00023 2.03006 R10 2.60992 0.00081 0.00000 0.00042 0.00041 2.61034 R11 2.03003 0.00007 0.00000 -0.00008 -0.00008 2.02995 R12 2.02970 0.00000 0.00000 -0.00023 -0.00023 2.02946 R13 2.61219 -0.00062 0.00000 -0.00154 -0.00154 2.61064 R14 2.03409 0.00016 0.00000 0.00055 0.00055 2.03464 R15 2.03009 0.00002 0.00000 -0.00008 -0.00008 2.03001 R16 2.02988 -0.00008 0.00000 -0.00045 -0.00045 2.02943 A1 1.80633 -0.00004 0.00000 -0.00184 -0.00184 1.80449 A2 2.09093 0.00006 0.00000 -0.00096 -0.00097 2.08996 A3 2.06925 0.00006 0.00000 0.00362 0.00361 2.07286 A4 1.76495 -0.00015 0.00000 -0.00150 -0.00150 1.76346 A5 1.59789 -0.00003 0.00000 -0.00304 -0.00303 1.59485 A6 2.00088 -0.00002 0.00000 0.00075 0.00074 2.00161 A7 2.11868 -0.00008 0.00000 0.00303 0.00302 2.12170 A8 2.05093 0.00015 0.00000 0.00058 0.00056 2.05149 A9 2.05168 -0.00001 0.00000 -0.00004 -0.00006 2.05162 A10 1.80775 0.00000 0.00000 -0.00340 -0.00340 1.80435 A11 2.09036 -0.00008 0.00000 -0.00057 -0.00059 2.08977 A12 2.07005 0.00007 0.00000 0.00366 0.00365 2.07370 A13 1.76503 0.00002 0.00000 -0.00276 -0.00276 1.76227 A14 1.59729 -0.00008 0.00000 -0.00316 -0.00315 1.59414 A15 2.00015 0.00004 0.00000 0.00190 0.00189 2.00204 A16 1.80620 -0.00002 0.00000 -0.00247 -0.00249 1.80372 A17 1.59864 0.00002 0.00000 -0.00397 -0.00397 1.59467 A18 1.76597 -0.00015 0.00000 -0.00316 -0.00314 1.76283 A19 2.07672 -0.00003 0.00000 -0.00050 -0.00052 2.07620 A20 2.08348 0.00011 0.00000 0.00359 0.00358 2.08707 A21 2.00045 -0.00001 0.00000 0.00175 0.00173 2.00218 A22 2.12878 -0.00022 0.00000 -0.00372 -0.00376 2.12502 A23 2.04479 0.00022 0.00000 0.00443 0.00442 2.04921 A24 2.04560 0.00008 0.00000 0.00322 0.00321 2.04881 A25 1.80650 -0.00002 0.00000 -0.00268 -0.00271 1.80380 A26 1.59676 -0.00010 0.00000 -0.00103 -0.00102 1.59574 A27 1.76663 -0.00001 0.00000 -0.00284 -0.00283 1.76380 A28 2.07723 0.00006 0.00000 -0.00156 -0.00157 2.07566 A29 2.08386 -0.00004 0.00000 0.00313 0.00313 2.08698 A30 1.99997 0.00005 0.00000 0.00176 0.00175 2.00172 D1 1.13284 0.00014 0.00000 -0.00021 -0.00021 1.13263 D2 -1.62896 0.00000 0.00000 -0.01071 -0.01071 -1.63967 D3 3.07846 -0.00004 0.00000 -0.00385 -0.00385 3.07461 D4 0.31667 -0.00019 0.00000 -0.01435 -0.01435 0.30231 D5 -0.60102 0.00018 0.00000 0.00328 0.00329 -0.59773 D6 2.92037 0.00003 0.00000 -0.00722 -0.00721 2.91316 D7 -0.01168 0.00017 0.00000 0.00916 0.00916 -0.00253 D8 -2.11216 0.00014 0.00000 0.01154 0.01154 -2.10062 D9 2.15626 0.00011 0.00000 0.01033 0.01033 2.16659 D10 -2.18666 0.00018 0.00000 0.01161 0.01161 -2.17505 D11 1.99605 0.00015 0.00000 0.01399 0.01399 2.01004 D12 -0.01872 0.00012 0.00000 0.01278 0.01278 -0.00594 D13 2.08078 0.00022 0.00000 0.01173 0.01173 2.09251 D14 -0.01970 0.00019 0.00000 0.01411 0.01411 -0.00558 D15 -2.03446 0.00016 0.00000 0.01290 0.01290 -2.02156 D16 -1.12940 -0.00001 0.00000 -0.00264 -0.00264 -1.13203 D17 -3.07584 0.00001 0.00000 0.00350 0.00350 -3.07234 D18 0.60486 -0.00008 0.00000 -0.00718 -0.00719 0.59767 D19 1.63224 0.00017 0.00000 0.00799 0.00799 1.64024 D20 -0.31420 0.00019 0.00000 0.01413 0.01413 -0.30007 D21 -2.91669 0.00010 0.00000 0.00345 0.00344 -2.91325 D22 0.00256 0.00000 0.00000 -0.00100 -0.00100 0.00156 D23 2.10300 -0.00003 0.00000 -0.00311 -0.00311 2.09989 D24 -2.16458 -0.00006 0.00000 -0.00263 -0.00263 -2.16721 D25 2.17751 -0.00008 0.00000 -0.00420 -0.00420 2.17331 D26 -2.00523 -0.00011 0.00000 -0.00631 -0.00631 -2.01154 D27 0.01038 -0.00014 0.00000 -0.00583 -0.00583 0.00455 D28 -2.09080 -0.00005 0.00000 -0.00331 -0.00331 -2.09412 D29 0.00964 -0.00008 0.00000 -0.00543 -0.00543 0.00421 D30 2.02525 -0.00011 0.00000 -0.00494 -0.00495 2.02030 D31 1.12160 0.00026 0.00000 0.00847 0.00847 1.13006 D32 -1.63251 0.00001 0.00000 -0.00372 -0.00372 -1.63623 D33 -0.61558 0.00026 0.00000 0.01485 0.01486 -0.60072 D34 2.91351 0.00002 0.00000 0.00267 0.00267 2.91618 D35 3.06482 0.00012 0.00000 0.00453 0.00452 3.06934 D36 0.31072 -0.00013 0.00000 -0.00765 -0.00766 0.30306 D37 -1.11761 -0.00011 0.00000 -0.01197 -0.01197 -1.12958 D38 0.61768 -0.00022 0.00000 -0.01533 -0.01533 0.60234 D39 -3.06204 -0.00007 0.00000 -0.00806 -0.00805 -3.07009 D40 1.63632 0.00016 0.00000 0.00047 0.00047 1.63679 D41 -2.91158 0.00005 0.00000 -0.00289 -0.00289 -2.91447 D42 -0.30811 0.00020 0.00000 0.00438 0.00439 -0.30372 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.018936 0.001800 NO RMS Displacement 0.004786 0.001200 NO Predicted change in Energy=-2.516974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593967 -1.557369 1.976978 2 6 0 1.397124 -0.902057 1.063240 3 6 0 0.991748 0.269325 0.453483 4 6 0 -0.694303 -0.339191 -0.717079 5 6 0 -0.793069 -1.691792 -0.454804 6 6 0 -1.091481 -2.167770 0.807303 7 1 0 0.911132 -2.497863 2.387031 8 1 0 2.168795 -1.474751 0.578033 9 1 0 -0.300318 -2.365798 -1.134629 10 1 0 -1.761603 -1.604592 1.429998 11 1 0 -1.094694 -3.226473 0.987471 12 1 0 -0.034025 -0.974362 2.624930 13 1 0 1.611123 0.720014 -0.299177 14 1 0 0.387191 0.960750 1.010692 15 1 0 -1.337825 0.341009 -0.190658 16 1 0 -0.395238 -0.009114 -1.694305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381815 0.000000 3 C 2.411655 1.381401 0.000000 4 C 3.225142 2.803644 2.140859 0.000000 5 C 2.802767 2.779404 2.802952 1.381330 0.000000 6 C 2.140435 2.803692 3.225595 2.413544 1.381492 7 H 1.073902 2.129602 3.376749 4.107650 3.410290 8 H 2.108069 1.076513 2.107784 3.341279 3.144281 9 H 3.336974 3.139184 3.336976 2.106349 1.076684 10 H 2.418703 3.256627 3.470747 2.711145 2.120882 11 H 2.572276 3.408491 4.105970 3.376715 2.127529 12 H 1.074297 2.119503 2.704468 3.465319 3.252017 13 H 3.376678 2.129105 1.073891 2.571293 3.408983 14 H 2.705067 2.119617 1.074262 2.417575 3.252180 15 H 3.469049 3.255367 2.418050 1.074202 2.121040 16 H 4.105355 3.407927 2.571819 1.073947 2.127449 6 7 8 9 10 6 C 0.000000 7 H 2.571956 0.000000 8 H 3.340994 2.429186 0.000000 9 H 2.106241 3.726545 3.134278 0.000000 10 H 1.074236 2.976131 4.023771 3.048294 0.000000 11 H 1.073928 2.552054 3.726464 2.423861 1.808616 12 H 2.417892 1.808583 3.048375 4.017622 2.193075 13 H 4.107026 4.249756 2.428474 3.724758 4.446247 14 H 3.466335 3.759099 3.048438 4.017585 3.372553 15 H 2.711196 4.445388 4.022966 3.048656 2.567387 16 H 3.376773 4.955580 3.726376 2.424088 3.764807 11 12 13 14 15 11 H 0.000000 12 H 2.979646 0.000000 13 H 4.954963 3.758699 0.000000 14 H 4.441774 2.554965 1.808790 0.000000 15 H 3.764841 3.370108 2.975183 2.191575 0.000000 16 H 4.246476 4.440492 2.550195 2.978228 1.808870 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 -1.068966 1.206750 0.179044 2 6 0 -1.389719 0.001109 -0.415061 3 6 0 -1.071465 -1.204904 0.178671 4 6 0 1.069392 -1.207575 0.178471 5 6 0 1.389684 -0.001319 -0.413502 6 6 0 1.071468 1.205968 0.177866 7 1 0 -1.274534 2.126140 -0.336445 8 1 0 -1.569474 0.001447 -1.476460 9 1 0 1.564802 -0.001549 -1.475850 10 1 0 1.098875 1.283099 1.248978 11 1 0 1.277507 2.122090 -0.343277 12 1 0 -1.094193 1.277922 1.250683 13 1 0 -1.277023 -2.123615 -0.338009 14 1 0 -1.096527 -1.277042 1.250216 15 1 0 1.095035 -1.284285 1.249624 16 1 0 1.273168 -2.124384 -0.342392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347694 3.7577099 2.3800628 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 228.8182146750 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000025 -0.000200 0.001847 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602799506 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 -0.000096963 0.000055671 -0.000277938 2 6 0.000013794 0.000148975 0.000359785 3 6 0.000020470 -0.000173940 -0.000051370 4 6 0.000079511 -0.000158986 -0.000140242 5 6 0.000126172 0.000017276 -0.000094175 6 6 0.000161182 -0.000044162 0.000114207 7 1 0.000116109 0.000015110 -0.000067517 8 1 -0.000216906 0.000035395 -0.000019667 9 1 -0.000146886 0.000148819 0.000083670 10 1 0.000001040 0.000049991 -0.000048934 11 1 -0.000065415 -0.000008657 0.000052865 12 1 0.000014147 -0.000067119 0.000036399 13 1 0.000115415 -0.000028137 0.000077634 14 1 0.000047238 0.000020482 -0.000035155 15 1 -0.000071547 -0.000087264 0.000007306 16 1 -0.000097361 0.000076544 0.000003133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359785 RMS 0.000109937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246836 RMS 0.000064636 Search for a saddle point. Step number 59 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 55 56 57 58 59 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06280 0.00315 0.00946 0.01661 0.01755 Eigenvalues --- 0.02761 0.03612 0.04561 0.05108 0.05499 Eigenvalues --- 0.06156 0.06231 0.06463 0.06744 0.07295 Eigenvalues --- 0.07853 0.08243 0.08319 0.08577 0.09011 Eigenvalues --- 0.09515 0.10473 0.12851 0.15407 0.15555 Eigenvalues --- 0.16874 0.19307 0.25769 0.37200 0.37224 Eigenvalues --- 0.37230 0.37232 0.37234 0.37261 0.37273 Eigenvalues --- 0.37291 0.37376 0.37940 0.44610 0.46390 Eigenvalues --- 0.49568 0.587421000.000001000.000001000.00000 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 R2 D34 D20 D33 1 0.55615 -0.47118 0.18002 0.17241 0.15255 D17 D18 R1 D35 R13 1 0.14955 -0.14839 0.13903 -0.13764 0.13682 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03221 0.13903 0.00003 -0.06280 2 R2 -0.59338 -0.47118 -0.00001 0.00315 3 R3 0.00000 0.00058 0.00009 0.00946 4 R4 0.00000 0.00509 0.00007 0.01661 5 R5 -0.03221 -0.09110 0.00004 0.01755 6 R6 0.00000 0.03346 0.00005 0.02761 7 R7 0.59355 0.55615 -0.00002 0.03612 8 R8 0.00000 -0.00464 0.00000 0.04561 9 R9 0.00000 -0.00108 -0.00001 0.05108 10 R10 -0.03088 -0.11775 -0.00004 0.05499 11 R11 0.00000 -0.00388 -0.00001 0.06156 12 R12 0.00000 -0.00517 -0.00001 0.06231 13 R13 0.03090 0.13682 -0.00003 0.06463 14 R14 0.00000 0.04951 0.00003 0.06744 15 R15 0.00000 0.00264 0.00000 0.07295 16 R16 0.00000 0.00095 0.00001 0.07853 17 A1 0.12431 0.08397 0.00000 0.08243 18 A2 -0.03372 -0.00432 -0.00003 0.08319 19 A3 0.01171 -0.05128 0.00002 0.08577 20 A4 0.01359 -0.03224 -0.00002 0.09011 21 A5 -0.04813 0.11520 0.00000 0.09515 22 A6 -0.02711 -0.03056 0.00004 0.10473 23 A7 0.00004 -0.03072 0.00017 0.12851 24 A8 0.00545 0.00472 0.00003 0.15407 25 A9 -0.00549 0.03300 0.00004 0.15555 26 A10 -0.12435 -0.09520 0.00002 0.16874 27 A11 0.03356 0.06299 0.00003 0.19307 28 A12 -0.01177 0.05149 0.00015 0.25769 29 A13 -0.01362 -0.07600 0.00002 0.37200 30 A14 0.04823 -0.10642 -0.00004 0.37224 31 A15 0.02711 0.02564 0.00000 0.37230 32 A16 -0.10361 -0.09996 0.00000 0.37232 33 A17 0.04596 -0.11609 -0.00002 0.37234 34 A18 -0.02576 -0.04604 -0.00003 0.37261 35 A19 -0.01449 0.06879 0.00001 0.37273 36 A20 0.03416 0.02600 -0.00002 0.37291 37 A21 0.02530 0.03960 -0.00003 0.37376 38 A22 -0.00004 -0.00407 -0.00022 0.37940 39 A23 -0.00483 0.00967 -0.00015 0.44610 40 A24 0.00488 -0.01382 -0.00003 0.46390 41 A25 0.10356 0.08119 -0.00023 0.49568 42 A26 -0.04587 0.10224 -0.00040 0.58742 43 A27 0.02574 -0.00637 0.000001000.00000 44 A28 0.01436 -0.03000 0.000001000.00000 45 A29 -0.03423 -0.03281 0.000001000.00000 46 A30 -0.02531 -0.02726 0.000001000.00000 47 D1 0.05981 0.08014 0.000001000.00000 48 D2 0.06090 0.05157 0.000001000.00000 49 D3 0.14839 0.09716 0.000001000.00000 50 D4 0.14948 0.06858 0.000001000.00000 51 D5 0.03922 -0.08966 0.000001000.00000 52 D6 0.04031 -0.11823 0.000001000.00000 53 D7 0.00415 -0.02387 0.000001000.00000 54 D8 -0.01484 -0.03575 0.000001000.00000 55 D9 0.01850 -0.03037 0.000001000.00000 56 D10 -0.01413 -0.03907 0.000001000.00000 57 D11 -0.03312 -0.05096 0.000001000.00000 58 D12 0.00021 -0.04557 0.000001000.00000 59 D13 0.02300 -0.03009 0.000001000.00000 60 D14 0.00401 -0.04198 0.000001000.00000 61 D15 0.03734 -0.03659 0.000001000.00000 62 D16 0.05972 0.01774 0.000001000.00000 63 D17 0.14833 0.14955 0.000001000.00000 64 D18 0.03911 -0.14839 0.000001000.00000 65 D19 0.06084 0.04061 0.000001000.00000 66 D20 0.14945 0.17241 0.000001000.00000 67 D21 0.04023 -0.12552 0.000001000.00000 68 D22 0.00419 0.00517 0.000001000.00000 69 D23 -0.01482 0.02671 0.000001000.00000 70 D24 0.01848 0.03551 0.000001000.00000 71 D25 -0.01406 0.00468 0.000001000.00000 72 D26 -0.03307 0.02622 0.000001000.00000 73 D27 0.00023 0.03502 0.000001000.00000 74 D28 0.02302 -0.00206 0.000001000.00000 75 D29 0.00401 0.01948 0.000001000.00000 76 D30 0.03731 0.02828 0.000001000.00000 77 D31 -0.05531 -0.02272 0.000001000.00000 78 D32 -0.05633 0.00475 0.000001000.00000 79 D33 -0.04316 0.15255 0.000001000.00000 80 D34 -0.04418 0.18002 0.000001000.00000 81 D35 -0.14370 -0.13764 0.000001000.00000 82 D36 -0.14472 -0.11017 0.000001000.00000 83 D37 -0.05544 -0.06142 0.000001000.00000 84 D38 -0.04328 0.09886 0.000001000.00000 85 D39 -0.14377 -0.09482 0.000001000.00000 86 D40 -0.05640 -0.08409 0.000001000.00000 87 D41 -0.04424 0.07619 0.000001000.00000 88 D42 -0.14474 -0.11749 0.000001000.00000 RFO step: Lambda0=1.403385538D-08 Lambda=-2.48914675D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108327 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61125 -0.00025 0.00000 -0.00052 -0.00052 2.61073 R2 4.04484 -0.00012 0.00000 0.00077 0.00077 4.04560 R3 2.02938 0.00000 0.00000 -0.00002 -0.00002 2.02936 R4 2.03013 -0.00002 0.00000 -0.00008 -0.00008 2.03005 R5 2.61047 -0.00016 0.00000 -0.00022 -0.00022 2.61025 R6 2.03431 -0.00017 0.00000 -0.00006 -0.00006 2.03426 R7 4.04564 0.00014 0.00000 0.00123 0.00123 4.04687 R8 2.02936 0.00000 0.00000 0.00001 0.00001 2.02938 R9 2.03006 -0.00003 0.00000 -0.00012 -0.00012 2.02994 R10 2.61034 -0.00012 0.00000 -0.00029 -0.00029 2.61004 R11 2.02995 -0.00001 0.00000 -0.00003 -0.00003 2.02992 R12 2.02946 -0.00001 0.00000 -0.00005 -0.00005 2.02941 R13 2.61064 0.00006 0.00000 0.00046 0.00046 2.61110 R14 2.03464 -0.00021 0.00000 -0.00008 -0.00008 2.03456 R15 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R16 2.02943 0.00002 0.00000 0.00001 0.00001 2.02944 A1 1.80449 0.00004 0.00000 -0.00019 -0.00019 1.80430 A2 2.08996 -0.00007 0.00000 -0.00051 -0.00051 2.08945 A3 2.07286 0.00002 0.00000 0.00029 0.00029 2.07315 A4 1.76346 0.00003 0.00000 0.00039 0.00039 1.76385 A5 1.59485 -0.00001 0.00000 0.00012 0.00012 1.59498 A6 2.00161 0.00002 0.00000 0.00009 0.00009 2.00170 A7 2.12170 0.00012 0.00000 0.00096 0.00096 2.12266 A8 2.05149 -0.00006 0.00000 -0.00082 -0.00082 2.05067 A9 2.05162 -0.00008 0.00000 -0.00060 -0.00060 2.05102 A10 1.80435 0.00000 0.00000 -0.00006 -0.00006 1.80429 A11 2.08977 -0.00003 0.00000 -0.00079 -0.00079 2.08898 A12 2.07370 -0.00002 0.00000 0.00078 0.00078 2.07448 A13 1.76227 0.00009 0.00000 0.00023 0.00023 1.76250 A14 1.59414 0.00001 0.00000 -0.00013 -0.00013 1.59401 A15 2.00204 0.00000 0.00000 0.00003 0.00003 2.00207 A16 1.80372 -0.00007 0.00000 -0.00044 -0.00045 1.80327 A17 1.59467 0.00004 0.00000 0.00029 0.00029 1.59496 A18 1.76283 0.00009 0.00000 0.00000 0.00000 1.76283 A19 2.07620 -0.00003 0.00000 -0.00085 -0.00085 2.07535 A20 2.08707 0.00002 0.00000 0.00075 0.00075 2.08781 A21 2.00218 -0.00002 0.00000 0.00016 0.00016 2.00234 A22 2.12502 0.00009 0.00000 -0.00067 -0.00067 2.12434 A23 2.04921 -0.00007 0.00000 0.00017 0.00017 2.04938 A24 2.04881 -0.00001 0.00000 0.00055 0.00055 2.04936 A25 1.80380 -0.00002 0.00000 -0.00018 -0.00018 1.80362 A26 1.59574 0.00001 0.00000 -0.00028 -0.00028 1.59546 A27 1.76380 0.00003 0.00000 0.00032 0.00032 1.76412 A28 2.07566 -0.00001 0.00000 -0.00067 -0.00067 2.07499 A29 2.08698 0.00001 0.00000 0.00078 0.00078 2.08777 A30 2.00172 0.00000 0.00000 -0.00009 -0.00009 2.00163 D1 1.13263 -0.00004 0.00000 -0.00039 -0.00039 1.13224 D2 -1.63967 0.00003 0.00000 0.00114 0.00114 -1.63853 D3 3.07461 0.00000 0.00000 -0.00027 -0.00027 3.07434 D4 0.30231 0.00007 0.00000 0.00125 0.00125 0.30356 D5 -0.59773 -0.00005 0.00000 -0.00052 -0.00052 -0.59825 D6 2.91316 0.00001 0.00000 0.00101 0.00101 2.91416 D7 -0.00253 0.00001 0.00000 0.00053 0.00053 -0.00200 D8 -2.10062 0.00002 0.00000 0.00134 0.00134 -2.09928 D9 2.16659 0.00002 0.00000 0.00146 0.00146 2.16805 D10 -2.17505 0.00005 0.00000 0.00100 0.00100 -2.17405 D11 2.01004 0.00007 0.00000 0.00181 0.00181 2.01185 D12 -0.00594 0.00007 0.00000 0.00193 0.00193 -0.00401 D13 2.09251 0.00004 0.00000 0.00084 0.00084 2.09335 D14 -0.00558 0.00005 0.00000 0.00165 0.00165 -0.00394 D15 -2.02156 0.00005 0.00000 0.00177 0.00177 -2.01980 D16 -1.13203 0.00004 0.00000 0.00091 0.00091 -1.13113 D17 -3.07234 -0.00005 0.00000 0.00104 0.00104 -3.07130 D18 0.59767 0.00005 0.00000 0.00097 0.00097 0.59864 D19 1.64024 -0.00002 0.00000 -0.00066 -0.00066 1.63957 D20 -0.30007 -0.00011 0.00000 -0.00053 -0.00053 -0.30060 D21 -2.91325 -0.00001 0.00000 -0.00060 -0.00060 -2.91384 D22 0.00156 -0.00003 0.00000 -0.00186 -0.00186 -0.00030 D23 2.09989 -0.00007 0.00000 -0.00274 -0.00274 2.09715 D24 -2.16721 -0.00006 0.00000 -0.00251 -0.00251 -2.16971 D25 2.17331 -0.00003 0.00000 -0.00266 -0.00266 2.17066 D26 -2.01154 -0.00007 0.00000 -0.00353 -0.00353 -2.01507 D27 0.00455 -0.00006 0.00000 -0.00330 -0.00330 0.00124 D28 -2.09412 -0.00001 0.00000 -0.00262 -0.00262 -2.09674 D29 0.00421 -0.00005 0.00000 -0.00350 -0.00350 0.00071 D30 2.02030 -0.00005 0.00000 -0.00327 -0.00327 2.01703 D31 1.13006 -0.00005 0.00000 0.00162 0.00162 1.13168 D32 -1.63623 -0.00006 0.00000 0.00139 0.00139 -1.63484 D33 -0.60072 -0.00004 0.00000 0.00182 0.00182 -0.59890 D34 2.91618 -0.00006 0.00000 0.00159 0.00159 2.91776 D35 3.06934 0.00002 0.00000 0.00167 0.00167 3.07101 D36 0.30306 0.00001 0.00000 0.00143 0.00143 0.30449 D37 -1.12958 0.00001 0.00000 -0.00117 -0.00117 -1.13075 D38 0.60234 0.00000 0.00000 -0.00183 -0.00183 0.60051 D39 -3.07009 -0.00001 0.00000 -0.00182 -0.00182 -3.07191 D40 1.63679 0.00002 0.00000 -0.00101 -0.00102 1.63578 D41 -2.91447 0.00001 0.00000 -0.00167 -0.00167 -2.91615 D42 -0.30372 -0.00001 0.00000 -0.00166 -0.00166 -0.30538 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.003606 0.001800 NO RMS Displacement 0.001083 0.001200 YES Predicted change in Energy=-1.237902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593929 -1.557294 1.977316 2 6 0 1.396774 -0.901714 1.063915 3 6 0 0.992077 0.269366 0.453396 4 6 0 -0.694855 -0.339325 -0.716997 5 6 0 -0.792304 -1.691975 -0.455297 6 6 0 -1.091443 -2.167928 0.806912 7 1 0 0.911858 -2.497684 2.386991 8 1 0 2.167671 -1.475053 0.578306 9 1 0 -0.298410 -2.365309 -1.134891 10 1 0 -1.761431 -1.603851 1.428940 11 1 0 -1.095618 -3.226509 0.987810 12 1 0 -0.034255 -0.974870 2.625538 13 1 0 1.612197 0.718484 -0.299601 14 1 0 0.387995 0.962029 1.009458 15 1 0 -1.338840 0.339400 -0.189271 16 1 0 -0.396820 -0.007802 -1.694016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381538 0.000000 3 C 2.411958 1.381282 0.000000 4 C 3.225482 2.804075 2.141509 0.000000 5 C 2.803103 2.779313 2.802962 1.381175 0.000000 6 C 2.140840 2.803671 3.225900 2.413166 1.381734 7 H 1.073893 2.129036 3.376654 4.107892 3.410563 8 H 2.107287 1.076484 2.107278 3.340919 3.142744 9 H 3.336913 3.138552 3.336094 2.106280 1.076642 10 H 2.418802 3.255840 3.470221 2.709549 2.120689 11 H 2.572930 3.409176 4.106727 3.376804 2.128227 12 H 1.074255 2.119401 2.705491 3.465955 3.252756 13 H 3.376445 2.128526 1.073899 2.572093 3.408251 14 H 2.706685 2.119937 1.074198 2.418002 3.253052 15 H 3.468017 3.254907 2.418905 1.074188 2.120367 16 H 4.106238 3.409141 2.572399 1.073918 2.127738 6 7 8 9 10 6 C 0.000000 7 H 2.572665 0.000000 8 H 3.339785 2.427794 0.000000 9 H 2.106765 3.726382 3.131957 0.000000 10 H 1.074237 2.977125 4.022190 3.048521 0.000000 11 H 1.073934 2.553205 3.726171 2.425502 1.808569 12 H 2.418354 1.808590 3.047921 4.017950 2.193308 13 H 4.106752 4.248763 2.427112 3.722621 4.445498 14 H 3.467909 3.760537 3.048361 4.017532 3.373386 15 H 2.709295 4.444301 4.022069 3.048302 2.563867 16 H 3.376876 4.956488 3.727316 2.424902 3.763295 11 12 13 14 15 11 H 0.000000 12 H 2.979685 0.000000 13 H 4.955063 3.759612 0.000000 14 H 4.443582 2.557652 1.808762 0.000000 15 H 3.763028 3.369332 2.977330 2.192391 0.000000 16 H 4.247421 4.441308 2.551084 2.977462 1.808925 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 -1.070258 1.205918 0.179160 2 6 0 -1.389830 0.000044 -0.414464 3 6 0 -1.070576 -1.206040 0.178309 4 6 0 1.070933 -1.206349 0.178914 5 6 0 1.389483 -0.000340 -0.414140 6 6 0 1.070582 1.206817 0.177691 7 1 0 -1.277028 2.124677 -0.336956 8 1 0 -1.568428 0.000581 -1.476029 9 1 0 1.563529 -0.000957 -1.476621 10 1 0 1.097775 1.282845 1.248889 11 1 0 1.276170 2.123656 -0.342378 12 1 0 -1.095527 1.277708 1.250715 13 1 0 -1.275171 -2.124085 -0.339952 14 1 0 -1.095818 -1.279944 1.249664 15 1 0 1.096573 -1.281021 1.250197 16 1 0 1.275914 -2.123764 -0.340348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349130 3.7569995 2.3798407 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 228.8145991097 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000011 -0.000453 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602801003 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 -0.000267928 -0.000038094 -0.000103163 2 6 0.000104702 0.000117354 0.000088683 3 6 0.000081491 -0.000097794 -0.000092045 4 6 0.000058654 -0.000117498 -0.000085259 5 6 0.000080736 -0.000108599 0.000098435 6 6 0.000259700 0.000068910 -0.000000140 7 1 0.000067032 -0.000008157 -0.000052171 8 1 -0.000125097 0.000057556 -0.000009891 9 1 -0.000199591 0.000090117 0.000071289 10 1 -0.000033898 0.000020267 -0.000050088 11 1 0.000002709 0.000002059 0.000012225 12 1 -0.000014622 -0.000052759 0.000058701 13 1 0.000073873 0.000012685 0.000062232 14 1 0.000009464 0.000018009 0.000009095 15 1 -0.000051675 -0.000016067 -0.000012188 16 1 -0.000045552 0.000052011 0.000004287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267928 RMS 0.000088245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192918 RMS 0.000049661 Search for a saddle point. Step number 60 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 55 56 57 58 59 60 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06025 0.00310 0.00903 0.01596 0.01731 Eigenvalues --- 0.02557 0.03566 0.04481 0.05075 0.05340 Eigenvalues --- 0.06157 0.06228 0.06476 0.06795 0.07407 Eigenvalues --- 0.07836 0.08271 0.08330 0.08583 0.09053 Eigenvalues --- 0.09540 0.10370 0.12142 0.15422 0.15542 Eigenvalues --- 0.16881 0.19306 0.25239 0.37201 0.37226 Eigenvalues --- 0.37230 0.37232 0.37234 0.37264 0.37273 Eigenvalues --- 0.37292 0.37384 0.38152 0.44362 0.46491 Eigenvalues --- 0.48673 0.578301000.000001000.000001000.00000 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 R2 D34 D20 D17 1 0.55649 -0.46372 0.19571 0.16296 0.15921 D33 D42 R1 R13 D18 1 0.15821 -0.14983 0.13974 0.13835 -0.13833 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03224 0.13974 0.00009 -0.06025 2 R2 -0.59334 -0.46372 -0.00001 0.00310 3 R3 0.00000 0.00069 0.00005 0.00903 4 R4 0.00000 0.00506 0.00002 0.01596 5 R5 -0.03226 -0.09106 0.00003 0.01731 6 R6 0.00000 0.03531 -0.00006 0.02557 7 R7 0.59359 0.55649 -0.00002 0.03566 8 R8 0.00000 -0.00435 0.00005 0.04481 9 R9 0.00000 -0.00168 -0.00003 0.05075 10 R10 -0.03083 -0.11734 0.00003 0.05340 11 R11 0.00000 -0.00382 -0.00001 0.06157 12 R12 0.00000 -0.00542 0.00000 0.06228 13 R13 0.03088 0.13835 0.00002 0.06476 14 R14 0.00000 0.05224 0.00001 0.06795 15 R15 0.00000 0.00293 -0.00001 0.07407 16 R16 0.00000 0.00081 0.00003 0.07836 17 A1 0.12433 0.08618 -0.00003 0.08271 18 A2 -0.03378 -0.00686 0.00002 0.08330 19 A3 0.01173 -0.05183 -0.00001 0.08583 20 A4 0.01366 -0.01588 -0.00001 0.09053 21 A5 -0.04819 0.11041 -0.00002 0.09540 22 A6 -0.02709 -0.03478 0.00004 0.10370 23 A7 0.00006 -0.02298 -0.00017 0.12142 24 A8 0.00548 -0.00409 -0.00004 0.15422 25 A9 -0.00554 0.02845 0.00000 0.15542 26 A10 -0.12439 -0.08965 0.00004 0.16881 27 A11 0.03358 0.05491 0.00001 0.19306 28 A12 -0.01180 0.06016 0.00015 0.25239 29 A13 -0.01370 -0.07051 0.00000 0.37201 30 A14 0.04833 -0.11707 -0.00001 0.37226 31 A15 0.02710 0.02493 0.00000 0.37230 32 A16 -0.10360 -0.09808 0.00001 0.37232 33 A17 0.04589 -0.11687 0.00000 0.37234 34 A18 -0.02569 -0.04526 0.00003 0.37264 35 A19 -0.01448 0.06244 0.00000 0.37273 36 A20 0.03413 0.02951 0.00001 0.37292 37 A21 0.02531 0.04118 0.00002 0.37384 38 A22 -0.00006 -0.00997 0.00014 0.38152 39 A23 -0.00480 0.01112 -0.00009 0.44362 40 A24 0.00487 -0.01282 -0.00003 0.46491 41 A25 0.10352 0.08351 -0.00024 0.48673 42 A26 -0.04577 0.10171 -0.00023 0.57830 43 A27 0.02565 0.00609 0.000001000.00000 44 A28 0.01435 -0.03809 0.000001000.00000 45 A29 -0.03421 -0.02844 0.000001000.00000 46 A30 -0.02530 -0.03130 0.000001000.00000 47 D1 0.05978 0.06279 0.000001000.00000 48 D2 0.06088 0.05245 0.000001000.00000 49 D3 0.14835 0.10049 0.000001000.00000 50 D4 0.14945 0.09015 0.000001000.00000 51 D5 0.03920 -0.10251 0.000001000.00000 52 D6 0.04030 -0.11286 0.000001000.00000 53 D7 0.00407 -0.01420 0.000001000.00000 54 D8 -0.01487 -0.01779 0.000001000.00000 55 D9 0.01846 -0.00966 0.000001000.00000 56 D10 -0.01419 -0.03441 0.000001000.00000 57 D11 -0.03314 -0.03800 0.000001000.00000 58 D12 0.00019 -0.02987 0.000001000.00000 59 D13 0.02296 -0.02201 0.000001000.00000 60 D14 0.00401 -0.02560 0.000001000.00000 61 D15 0.03734 -0.01747 0.000001000.00000 62 D16 0.05967 0.03443 0.000001000.00000 63 D17 0.14826 0.15921 0.000001000.00000 64 D18 0.03905 -0.13833 0.000001000.00000 65 D19 0.06081 0.03819 0.000001000.00000 66 D20 0.14940 0.16296 0.000001000.00000 67 D21 0.04019 -0.13458 0.000001000.00000 68 D22 0.00417 -0.00657 0.000001000.00000 69 D23 -0.01484 0.00853 0.000001000.00000 70 D24 0.01846 0.01882 0.000001000.00000 71 D25 -0.01408 -0.01141 0.000001000.00000 72 D26 -0.03310 0.00368 0.000001000.00000 73 D27 0.00020 0.01397 0.000001000.00000 74 D28 0.02301 -0.02066 0.000001000.00000 75 D29 0.00400 -0.00556 0.000001000.00000 76 D30 0.03730 0.00473 0.000001000.00000 77 D31 -0.05530 -0.01879 0.000001000.00000 78 D32 -0.05633 0.01871 0.000001000.00000 79 D33 -0.04318 0.15821 0.000001000.00000 80 D34 -0.04421 0.19571 0.000001000.00000 81 D35 -0.14372 -0.12987 0.000001000.00000 82 D36 -0.14475 -0.09237 0.000001000.00000 83 D37 -0.05551 -0.06453 0.000001000.00000 84 D38 -0.04335 0.09370 0.000001000.00000 85 D39 -0.14384 -0.11722 0.000001000.00000 86 D40 -0.05645 -0.09714 0.000001000.00000 87 D41 -0.04430 0.06109 0.000001000.00000 88 D42 -0.14479 -0.14983 0.000001000.00000 RFO step: Lambda0=1.225193807D-07 Lambda=-1.29505970D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063724 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61073 0.00005 0.00000 0.00027 0.00027 2.61099 R2 4.04560 -0.00019 0.00000 -0.00072 -0.00072 4.04488 R3 2.02936 0.00001 0.00000 0.00004 0.00004 2.02940 R4 2.03005 0.00002 0.00000 0.00005 0.00005 2.03009 R5 2.61025 -0.00009 0.00000 0.00014 0.00014 2.61038 R6 2.03426 -0.00012 0.00000 -0.00002 -0.00002 2.03424 R7 4.04687 0.00011 0.00000 -0.00116 -0.00116 4.04571 R8 2.02938 0.00000 0.00000 0.00004 0.00004 2.02942 R9 2.02994 0.00001 0.00000 0.00004 0.00004 2.02998 R10 2.61004 -0.00002 0.00000 0.00022 0.00022 2.61027 R11 2.02992 0.00001 0.00000 0.00006 0.00006 2.02998 R12 2.02941 0.00000 0.00000 0.00000 0.00000 2.02941 R13 2.61110 -0.00014 0.00000 -0.00042 -0.00042 2.61068 R14 2.03456 -0.00019 0.00000 -0.00019 -0.00019 2.03437 R15 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R16 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 A1 1.80430 0.00001 0.00000 0.00005 0.00005 1.80435 A2 2.08945 -0.00004 0.00000 -0.00052 -0.00052 2.08894 A3 2.07315 0.00003 0.00000 0.00055 0.00055 2.07370 A4 1.76385 0.00001 0.00000 0.00035 0.00035 1.76419 A5 1.59498 0.00000 0.00000 -0.00022 -0.00022 1.59476 A6 2.00170 0.00000 0.00000 -0.00010 -0.00010 2.00160 A7 2.12266 0.00008 0.00000 0.00053 0.00053 2.12320 A8 2.05067 -0.00002 0.00000 -0.00038 -0.00038 2.05029 A9 2.05102 -0.00007 0.00000 -0.00062 -0.00062 2.05040 A10 1.80429 -0.00005 0.00000 0.00017 0.00017 1.80446 A11 2.08898 -0.00001 0.00000 -0.00051 -0.00051 2.08847 A12 2.07448 -0.00001 0.00000 0.00021 0.00021 2.07468 A13 1.76250 0.00010 0.00000 0.00075 0.00075 1.76325 A14 1.59401 0.00000 0.00000 0.00012 0.00012 1.59413 A15 2.00207 0.00000 0.00000 -0.00021 -0.00021 2.00186 A16 1.80327 -0.00002 0.00000 0.00031 0.00031 1.80358 A17 1.59496 0.00001 0.00000 0.00029 0.00029 1.59525 A18 1.76283 0.00004 0.00000 0.00028 0.00028 1.76311 A19 2.07535 -0.00002 0.00000 -0.00059 -0.00059 2.07476 A20 2.08781 0.00002 0.00000 0.00030 0.00030 2.08811 A21 2.00234 -0.00002 0.00000 -0.00019 -0.00019 2.00215 A22 2.12434 0.00007 0.00000 -0.00050 -0.00050 2.12384 A23 2.04938 -0.00003 0.00000 0.00037 0.00037 2.04975 A24 2.04936 -0.00004 0.00000 0.00026 0.00026 2.04961 A25 1.80362 0.00004 0.00000 0.00031 0.00031 1.80393 A26 1.59546 -0.00001 0.00000 -0.00020 -0.00020 1.59526 A27 1.76412 0.00000 0.00000 0.00037 0.00037 1.76449 A28 2.07499 0.00000 0.00000 -0.00060 -0.00060 2.07439 A29 2.08777 -0.00003 0.00000 0.00030 0.00030 2.08807 A30 2.00163 0.00001 0.00000 0.00002 0.00002 2.00165 D1 1.13224 -0.00001 0.00000 -0.00090 -0.00090 1.13135 D2 -1.63853 0.00003 0.00000 0.00066 0.00066 -1.63786 D3 3.07434 -0.00001 0.00000 -0.00068 -0.00068 3.07366 D4 0.30356 0.00003 0.00000 0.00088 0.00088 0.30445 D5 -0.59825 -0.00003 0.00000 -0.00085 -0.00085 -0.59910 D6 2.91416 0.00001 0.00000 0.00071 0.00071 2.91488 D7 -0.00200 0.00001 0.00000 0.00043 0.00043 -0.00157 D8 -2.09928 0.00001 0.00000 0.00106 0.00106 -2.09822 D9 2.16805 0.00000 0.00000 0.00104 0.00104 2.16908 D10 -2.17405 0.00005 0.00000 0.00083 0.00083 -2.17322 D11 2.01185 0.00005 0.00000 0.00146 0.00146 2.01331 D12 -0.00401 0.00004 0.00000 0.00144 0.00144 -0.00257 D13 2.09335 0.00004 0.00000 0.00094 0.00094 2.09429 D14 -0.00394 0.00004 0.00000 0.00157 0.00157 -0.00237 D15 -2.01980 0.00003 0.00000 0.00155 0.00155 -2.01824 D16 -1.13113 0.00006 0.00000 0.00122 0.00122 -1.12991 D17 -3.07130 -0.00002 0.00000 0.00040 0.00040 -3.07091 D18 0.59864 0.00003 0.00000 0.00153 0.00153 0.60017 D19 1.63957 0.00003 0.00000 -0.00029 -0.00029 1.63928 D20 -0.30060 -0.00006 0.00000 -0.00111 -0.00111 -0.30172 D21 -2.91384 0.00000 0.00000 0.00002 0.00002 -2.91382 D22 -0.00030 0.00000 0.00000 -0.00104 -0.00104 -0.00135 D23 2.09715 -0.00003 0.00000 -0.00152 -0.00152 2.09563 D24 -2.16971 -0.00004 0.00000 -0.00162 -0.00162 -2.17133 D25 2.17066 0.00000 0.00000 -0.00122 -0.00122 2.16944 D26 -2.01507 -0.00002 0.00000 -0.00170 -0.00170 -2.01677 D27 0.00124 -0.00003 0.00000 -0.00179 -0.00179 -0.00055 D28 -2.09674 0.00001 0.00000 -0.00132 -0.00132 -2.09806 D29 0.00071 -0.00001 0.00000 -0.00180 -0.00180 -0.00109 D30 2.01703 -0.00002 0.00000 -0.00189 -0.00189 2.01514 D31 1.13168 -0.00003 0.00000 0.00035 0.00035 1.13204 D32 -1.63484 -0.00005 0.00000 -0.00008 -0.00008 -1.63492 D33 -0.59890 -0.00003 0.00000 0.00001 0.00001 -0.59889 D34 2.91776 -0.00005 0.00000 -0.00042 -0.00042 2.91734 D35 3.07101 0.00001 0.00000 0.00106 0.00106 3.07207 D36 0.30449 -0.00001 0.00000 0.00063 0.00063 0.30512 D37 -1.13075 0.00003 0.00000 0.00003 0.00003 -1.13071 D38 0.60051 0.00004 0.00000 -0.00021 -0.00021 0.60030 D39 -3.07191 0.00000 0.00000 -0.00079 -0.00079 -3.07269 D40 1.63578 0.00005 0.00000 0.00049 0.00049 1.63627 D41 -2.91615 0.00006 0.00000 0.00024 0.00024 -2.91590 D42 -0.30538 0.00003 0.00000 -0.00033 -0.00033 -0.30571 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001869 0.001800 NO RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-5.863719D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593651 -1.557383 1.977463 2 6 0 1.396661 -0.901270 1.064378 3 6 0 0.992047 0.269454 0.452957 4 6 0 -0.694619 -0.339392 -0.716615 5 6 0 -0.791913 -1.692254 -0.455331 6 6 0 -1.091051 -2.167925 0.806741 7 1 0 0.912243 -2.497733 2.386769 8 1 0 2.167271 -1.474768 0.578517 9 1 0 -0.298405 -2.365572 -1.135063 10 1 0 -1.760991 -1.603212 1.428258 11 1 0 -1.096002 -3.226443 0.987942 12 1 0 -0.035060 -0.975785 2.625954 13 1 0 1.612903 0.717922 -0.299855 14 1 0 0.388330 0.962910 1.008469 15 1 0 -1.338998 0.338613 -0.188378 16 1 0 -0.397541 -0.007195 -1.693697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381678 0.000000 3 C 2.412503 1.381356 0.000000 4 C 3.225089 2.803765 2.140895 0.000000 5 C 2.802939 2.779394 2.802820 1.381293 0.000000 6 C 2.140461 2.803481 3.225721 2.412738 1.381511 7 H 1.073914 2.128867 3.376881 4.107486 3.410349 8 H 2.107167 1.076475 2.106947 3.340189 3.142119 9 H 3.337177 3.139262 3.336230 2.106535 1.076542 10 H 2.418278 3.255135 3.469483 2.708297 2.120130 11 H 2.572905 3.409640 4.107000 3.376638 2.128202 12 H 1.074279 2.119882 2.706933 3.465946 3.252764 13 H 3.376694 2.128302 1.073923 2.572209 3.408263 14 H 2.707948 2.120147 1.074220 2.417578 3.253549 15 H 3.467102 3.254310 2.418649 1.074220 2.120138 16 H 4.106454 3.409620 2.572083 1.073918 2.128028 6 7 8 9 10 6 C 0.000000 7 H 2.572635 0.000000 8 H 3.339044 2.427205 0.000000 9 H 2.106645 3.726451 3.132003 0.000000 10 H 1.074246 2.977431 4.021169 3.048108 0.000000 11 H 1.073926 2.553583 3.726251 2.425780 1.808581 12 H 2.417820 1.808569 3.048154 4.018222 2.192482 13 H 4.106584 4.248447 2.426262 3.722714 4.444907 14 H 3.468629 3.761681 3.048239 4.018100 3.373542 15 H 2.708223 4.443459 4.021243 3.048223 2.561694 16 H 3.376670 4.956664 3.727598 2.425663 3.762031 11 12 13 14 15 11 H 0.000000 12 H 2.978950 0.000000 13 H 4.955259 3.760955 0.000000 14 H 4.444585 2.560088 1.808676 0.000000 15 H 3.761967 3.368732 2.978258 2.192225 0.000000 16 H 4.247657 4.441728 2.551563 2.976643 1.808843 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 -1.069254 1.206817 0.179234 2 6 0 -1.389989 0.000930 -0.414061 3 6 0 -1.071076 -1.205685 0.177986 4 6 0 1.069819 -1.206804 0.179086 5 6 0 1.389404 -0.001123 -0.414353 6 6 0 1.071206 1.205934 0.177540 7 1 0 -1.275685 2.125345 -0.337469 8 1 0 -1.568032 0.001606 -1.475710 9 1 0 1.563970 -0.001876 -1.476647 10 1 0 1.098363 1.281118 1.248807 11 1 0 1.277893 2.122917 -0.341824 12 1 0 -1.094118 1.279491 1.250764 13 1 0 -1.276697 -2.123100 -0.341032 14 1 0 -1.096726 -1.280595 1.249284 15 1 0 1.095499 -1.280574 1.250463 16 1 0 1.274865 -2.124738 -0.339231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349300 3.7577481 2.3800528 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 228.8219764404 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000010 0.000321 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602801758 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 -0.000100164 0.000063601 -0.000144469 2 6 -0.000037118 -0.000017842 0.000113252 3 6 0.000041942 -0.000049179 -0.000042124 4 6 0.000050799 -0.000113704 -0.000070272 5 6 0.000089913 -0.000004915 -0.000027930 6 6 0.000110325 0.000028300 0.000098411 7 1 0.000036978 -0.000010812 -0.000050833 8 1 -0.000080377 0.000045020 0.000030252 9 1 -0.000153873 0.000065781 0.000020089 10 1 -0.000031308 -0.000011848 -0.000016221 11 1 0.000034778 -0.000001350 0.000018164 12 1 0.000031671 -0.000025151 0.000031436 13 1 0.000040106 0.000011910 0.000042721 14 1 0.000016854 -0.000001076 0.000019889 15 1 -0.000032151 -0.000006374 -0.000025480 16 1 -0.000018376 0.000027636 0.000003115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153873 RMS 0.000058083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128198 RMS 0.000035651 Search for a saddle point. Step number 61 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 55 56 57 58 59 60 61 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05724 0.00324 0.00864 0.01642 0.01693 Eigenvalues --- 0.02152 0.03475 0.04240 0.05054 0.05439 Eigenvalues --- 0.06156 0.06232 0.06483 0.06832 0.07508 Eigenvalues --- 0.07819 0.08280 0.08347 0.08596 0.09124 Eigenvalues --- 0.09559 0.10151 0.11713 0.15430 0.15545 Eigenvalues --- 0.16884 0.19311 0.24824 0.37203 0.37226 Eigenvalues --- 0.37230 0.37232 0.37235 0.37264 0.37274 Eigenvalues --- 0.37292 0.37390 0.38447 0.44132 0.46566 Eigenvalues --- 0.47951 0.572711000.000001000.000001000.00000 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 R2 D34 D42 D17 1 0.52955 -0.47884 0.18943 -0.17054 0.16740 D20 D33 R1 R13 D39 1 0.15063 0.15051 0.14494 0.14040 -0.13720 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03226 0.14494 0.00006 -0.05724 2 R2 -0.59338 -0.47884 0.00001 0.00324 3 R3 0.00000 0.00117 -0.00004 0.00864 4 R4 0.00000 0.00553 -0.00001 0.01642 5 R5 -0.03228 -0.08953 -0.00004 0.01693 6 R6 0.00000 0.03819 -0.00005 0.02152 7 R7 0.59358 0.52955 0.00002 0.03475 8 R8 0.00000 -0.00366 -0.00004 0.04240 9 R9 0.00000 -0.00220 0.00000 0.05054 10 R10 -0.03080 -0.11566 -0.00001 0.05439 11 R11 0.00000 -0.00373 0.00000 0.06156 12 R12 0.00000 -0.00530 -0.00001 0.06232 13 R13 0.03085 0.14040 -0.00001 0.06483 14 R14 0.00000 0.05586 0.00002 0.06832 15 R15 0.00000 0.00330 -0.00001 0.07508 16 R16 0.00000 0.00102 0.00001 0.07819 17 A1 0.12435 0.09408 -0.00002 0.08280 18 A2 -0.03383 -0.01254 0.00000 0.08347 19 A3 0.01176 -0.05255 -0.00001 0.08596 20 A4 0.01373 0.00546 -0.00001 0.09124 21 A5 -0.04827 0.10784 -0.00001 0.09559 22 A6 -0.02709 -0.04234 0.00006 0.10151 23 A7 0.00009 -0.01897 -0.00010 0.11713 24 A8 0.00550 -0.01161 0.00001 0.15430 25 A9 -0.00558 0.02571 -0.00001 0.15545 26 A10 -0.12439 -0.07700 0.00002 0.16884 27 A11 0.03366 0.04672 0.00000 0.19311 28 A12 -0.01177 0.06568 0.00011 0.24824 29 A13 -0.01376 -0.05913 0.00001 0.37203 30 A14 0.04837 -0.12896 0.00001 0.37226 31 A15 0.02710 0.02146 0.00000 0.37230 32 A16 -0.10359 -0.09040 0.00000 0.37232 33 A17 0.04584 -0.11715 -0.00001 0.37235 34 A18 -0.02565 -0.03986 0.00000 0.37264 35 A19 -0.01443 0.05446 0.00000 0.37274 36 A20 0.03417 0.03122 0.00001 0.37292 37 A21 0.02532 0.04078 0.00000 0.37390 38 A22 -0.00008 -0.01861 -0.00012 0.38447 39 A23 -0.00478 0.01678 -0.00010 0.44132 40 A24 0.00487 -0.01052 0.00002 0.46566 41 A25 0.10352 0.09091 -0.00015 0.47951 42 A26 -0.04572 0.10838 -0.00016 0.57271 43 A27 0.02561 0.02154 0.000001000.00000 44 A28 0.01433 -0.04960 0.000001000.00000 45 A29 -0.03424 -0.02671 0.000001000.00000 46 A30 -0.02531 -0.03720 0.000001000.00000 47 D1 0.05973 0.03214 0.000001000.00000 48 D2 0.06084 0.04133 0.000001000.00000 49 D3 0.14829 0.09924 0.000001000.00000 50 D4 0.14941 0.10842 0.000001000.00000 51 D5 0.03915 -0.13468 0.000001000.00000 52 D6 0.04026 -0.12549 0.000001000.00000 53 D7 0.00403 -0.00197 0.000001000.00000 54 D8 -0.01488 0.00328 0.000001000.00000 55 D9 0.01848 0.01403 0.000001000.00000 56 D10 -0.01426 -0.02812 0.000001000.00000 57 D11 -0.03316 -0.02287 0.000001000.00000 58 D12 0.00019 -0.01212 0.000001000.00000 59 D13 0.02291 -0.00996 0.000001000.00000 60 D14 0.00401 -0.00471 0.000001000.00000 61 D15 0.03736 0.00604 0.000001000.00000 62 D16 0.05965 0.06186 0.000001000.00000 63 D17 0.14822 0.16740 0.000001000.00000 64 D18 0.03904 -0.11571 0.000001000.00000 65 D19 0.06079 0.04509 0.000001000.00000 66 D20 0.14936 0.15063 0.000001000.00000 67 D21 0.04018 -0.13247 0.000001000.00000 68 D22 0.00417 -0.01625 0.000001000.00000 69 D23 -0.01484 -0.00835 0.000001000.00000 70 D24 0.01849 0.00205 0.000001000.00000 71 D25 -0.01414 -0.02039 0.000001000.00000 72 D26 -0.03314 -0.01249 0.000001000.00000 73 D27 0.00018 -0.00209 0.000001000.00000 74 D28 0.02300 -0.03468 0.000001000.00000 75 D29 0.00400 -0.02677 0.000001000.00000 76 D30 0.03732 -0.01638 0.000001000.00000 77 D31 -0.05532 -0.02476 0.000001000.00000 78 D32 -0.05634 0.01416 0.000001000.00000 79 D33 -0.04322 0.15051 0.000001000.00000 80 D34 -0.04424 0.18943 0.000001000.00000 81 D35 -0.14374 -0.12301 0.000001000.00000 82 D36 -0.14476 -0.08408 0.000001000.00000 83 D37 -0.05550 -0.05919 0.000001000.00000 84 D38 -0.04336 0.10749 0.000001000.00000 85 D39 -0.14384 -0.13720 0.000001000.00000 86 D40 -0.05645 -0.09253 0.000001000.00000 87 D41 -0.04431 0.07414 0.000001000.00000 88 D42 -0.14479 -0.17054 0.000001000.00000 RFO step: Lambda0=5.662191878D-08 Lambda=-8.24730872D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064247 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61099 -0.00013 0.00000 -0.00031 -0.00031 2.61069 R2 4.04488 -0.00012 0.00000 -0.00100 -0.00100 4.04388 R3 2.02940 0.00000 0.00000 0.00004 0.00004 2.02944 R4 2.03009 -0.00001 0.00000 -0.00005 -0.00005 2.03005 R5 2.61038 -0.00006 0.00000 0.00010 0.00010 2.61049 R6 2.03424 -0.00010 0.00000 -0.00009 -0.00009 2.03415 R7 4.04571 0.00008 0.00000 -0.00129 -0.00129 4.04442 R8 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R9 2.02998 0.00000 0.00000 0.00001 0.00001 2.02999 R10 2.61027 -0.00005 0.00000 0.00013 0.00013 2.61040 R11 2.02998 0.00000 0.00000 0.00002 0.00002 2.03000 R12 2.02941 0.00000 0.00000 0.00001 0.00001 2.02942 R13 2.61068 0.00003 0.00000 0.00020 0.00020 2.61088 R14 2.03437 -0.00012 0.00000 -0.00014 -0.00014 2.03423 R15 2.03003 0.00000 0.00000 0.00003 0.00003 2.03006 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80435 0.00003 0.00000 0.00023 0.00023 1.80458 A2 2.08894 -0.00004 0.00000 -0.00059 -0.00059 2.08834 A3 2.07370 0.00001 0.00000 0.00030 0.00030 2.07400 A4 1.76419 -0.00001 0.00000 0.00032 0.00032 1.76452 A5 1.59476 0.00001 0.00000 0.00022 0.00022 1.59498 A6 2.00160 0.00001 0.00000 -0.00007 -0.00007 2.00152 A7 2.12320 0.00007 0.00000 0.00040 0.00040 2.12360 A8 2.05029 -0.00003 0.00000 -0.00041 -0.00041 2.04988 A9 2.05040 -0.00004 0.00000 -0.00027 -0.00027 2.05013 A10 1.80446 -0.00003 0.00000 0.00021 0.00021 1.80468 A11 2.08847 0.00000 0.00000 -0.00045 -0.00045 2.08802 A12 2.07468 -0.00002 0.00000 0.00004 0.00004 2.07473 A13 1.76325 0.00005 0.00000 0.00047 0.00047 1.76373 A14 1.59413 0.00002 0.00000 0.00046 0.00046 1.59458 A15 2.00186 0.00000 0.00000 -0.00016 -0.00016 2.00170 A16 1.80358 -0.00002 0.00000 0.00038 0.00038 1.80396 A17 1.59525 0.00000 0.00000 0.00016 0.00016 1.59541 A18 1.76311 0.00004 0.00000 0.00046 0.00046 1.76357 A19 2.07476 -0.00001 0.00000 -0.00049 -0.00049 2.07426 A20 2.08811 0.00001 0.00000 0.00017 0.00017 2.08829 A21 2.00215 -0.00002 0.00000 -0.00022 -0.00022 2.00193 A22 2.12384 0.00004 0.00000 -0.00041 -0.00041 2.12343 A23 2.04975 -0.00003 0.00000 0.00019 0.00019 2.04993 A24 2.04961 -0.00001 0.00000 0.00038 0.00038 2.04999 A25 1.80393 0.00000 0.00000 0.00028 0.00028 1.80421 A26 1.59526 0.00001 0.00000 0.00008 0.00008 1.59534 A27 1.76449 -0.00001 0.00000 0.00000 0.00000 1.76449 A28 2.07439 0.00001 0.00000 -0.00030 -0.00030 2.07409 A29 2.08807 -0.00001 0.00000 0.00021 0.00021 2.08828 A30 2.00165 0.00000 0.00000 -0.00012 -0.00012 2.00153 D1 1.13135 0.00000 0.00000 -0.00121 -0.00121 1.13014 D2 -1.63786 0.00001 0.00000 -0.00029 -0.00029 -1.63816 D3 3.07366 -0.00001 0.00000 -0.00093 -0.00093 3.07273 D4 0.30445 0.00000 0.00000 -0.00002 -0.00002 0.30443 D5 -0.59910 -0.00003 0.00000 -0.00170 -0.00170 -0.60080 D6 2.91488 -0.00002 0.00000 -0.00079 -0.00079 2.91409 D7 -0.00157 0.00001 0.00000 0.00117 0.00117 -0.00040 D8 -2.09822 -0.00001 0.00000 0.00142 0.00142 -2.09681 D9 2.16908 -0.00001 0.00000 0.00152 0.00152 2.17060 D10 -2.17322 0.00004 0.00000 0.00160 0.00160 -2.17162 D11 2.01331 0.00002 0.00000 0.00184 0.00184 2.01515 D12 -0.00257 0.00002 0.00000 0.00195 0.00195 -0.00062 D13 2.09429 0.00003 0.00000 0.00159 0.00159 2.09588 D14 -0.00237 0.00001 0.00000 0.00183 0.00183 -0.00053 D15 -2.01824 0.00001 0.00000 0.00194 0.00194 -2.01631 D16 -1.12991 0.00001 0.00000 0.00048 0.00048 -1.12943 D17 -3.07091 -0.00003 0.00000 -0.00005 -0.00005 -3.07096 D18 0.60017 0.00001 0.00000 0.00116 0.00116 0.60133 D19 1.63928 0.00000 0.00000 -0.00047 -0.00047 1.63881 D20 -0.30172 -0.00004 0.00000 -0.00099 -0.00099 -0.30271 D21 -2.91382 0.00001 0.00000 0.00021 0.00021 -2.91361 D22 -0.00135 0.00000 0.00000 0.00021 0.00021 -0.00113 D23 2.09563 -0.00001 0.00000 -0.00019 -0.00019 2.09544 D24 -2.17133 -0.00003 0.00000 -0.00032 -0.00032 -2.17165 D25 2.16944 0.00000 0.00000 0.00000 0.00000 2.16944 D26 -2.01677 -0.00001 0.00000 -0.00040 -0.00040 -2.01717 D27 -0.00055 -0.00002 0.00000 -0.00053 -0.00053 -0.00108 D28 -2.09806 0.00001 0.00000 0.00000 0.00000 -2.09806 D29 -0.00109 0.00000 0.00000 -0.00040 -0.00040 -0.00149 D30 2.01514 -0.00001 0.00000 -0.00053 -0.00053 2.01460 D31 1.13204 -0.00005 0.00000 -0.00065 -0.00065 1.13138 D32 -1.63492 -0.00006 0.00000 -0.00122 -0.00122 -1.63613 D33 -0.59889 -0.00003 0.00000 -0.00090 -0.00090 -0.59979 D34 2.91734 -0.00004 0.00000 -0.00147 -0.00147 2.91588 D35 3.07207 -0.00001 0.00000 0.00027 0.00027 3.07234 D36 0.30512 -0.00002 0.00000 -0.00029 -0.00029 0.30483 D37 -1.13071 0.00002 0.00000 -0.00004 -0.00004 -1.13075 D38 0.60030 0.00003 0.00000 0.00012 0.00012 0.60042 D39 -3.07269 0.00003 0.00000 -0.00034 -0.00034 -3.07303 D40 1.63627 0.00002 0.00000 0.00049 0.00049 1.63675 D41 -2.91590 0.00004 0.00000 0.00065 0.00065 -2.91526 D42 -0.30571 0.00004 0.00000 0.00019 0.00019 -0.30552 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002159 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-3.840778D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593634 -1.557699 1.977315 2 6 0 1.396422 -0.900885 1.064783 3 6 0 0.991527 0.269582 0.452932 4 6 0 -0.694055 -0.339577 -0.716791 5 6 0 -0.791735 -1.692477 -0.455476 6 6 0 -1.090879 -2.167560 0.806935 7 1 0 0.913006 -2.498193 2.385731 8 1 0 2.167069 -1.474204 0.578882 9 1 0 -0.299086 -2.366085 -1.135424 10 1 0 -1.760621 -1.602160 1.428071 11 1 0 -1.096585 -3.225982 0.988704 12 1 0 -0.034842 -0.976927 2.626734 13 1 0 1.613002 0.718019 -0.299404 14 1 0 0.387896 0.963261 1.008268 15 1 0 -1.338949 0.338149 -0.188806 16 1 0 -0.397282 -0.007294 -1.693944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381516 0.000000 3 C 2.412679 1.381410 0.000000 4 C 3.224930 2.803420 2.140213 0.000000 5 C 2.802836 2.779539 2.802660 1.381363 0.000000 6 C 2.139931 2.803144 3.225119 2.412619 1.381619 7 H 1.073932 2.128377 3.376752 4.107056 3.409952 8 H 2.106723 1.076426 2.106787 3.339488 3.141984 9 H 3.337602 3.140457 3.336959 2.106654 1.076467 10 H 2.417884 3.254333 3.468232 2.707787 2.120057 11 H 2.572423 3.409831 4.106851 3.376696 2.128433 12 H 1.074254 2.119903 2.707883 3.466978 3.253447 13 H 3.376604 2.128089 1.073935 2.572010 3.408462 14 H 2.708620 2.120226 1.074225 2.417402 3.253770 15 H 3.467160 3.254065 2.418190 1.074229 2.119905 16 H 4.106557 3.409758 2.571871 1.073925 2.128201 6 7 8 9 10 6 C 0.000000 7 H 2.572444 0.000000 8 H 3.338708 2.426093 0.000000 9 H 2.106919 3.726279 3.133084 0.000000 10 H 1.074263 2.977964 4.020478 3.048143 0.000000 11 H 1.073932 2.553393 3.726676 2.426386 1.808531 12 H 2.417538 1.808521 3.047850 4.019132 2.192265 13 H 4.106278 4.247818 2.425741 3.723803 4.443954 14 H 3.468336 3.762288 3.048125 4.018943 3.372499 15 H 2.707696 4.443464 4.020712 3.047996 2.560644 16 H 3.376717 4.956327 3.727392 2.426001 3.761551 11 12 13 14 15 11 H 0.000000 12 H 2.978034 0.000000 13 H 4.955424 3.761717 0.000000 14 H 4.444528 2.561732 1.808599 0.000000 15 H 3.761423 3.370072 2.978346 2.192201 0.000000 16 H 4.248009 4.442950 2.551874 2.976647 1.808731 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 -1.070029 1.206136 0.178750 2 6 0 -1.390028 -0.000154 -0.413746 3 6 0 -1.069754 -1.206542 0.178155 4 6 0 1.070459 -1.206018 0.178759 5 6 0 1.389510 0.000019 -0.414407 6 6 0 1.069902 1.206601 0.177945 7 1 0 -1.277166 2.123915 -0.339041 8 1 0 -1.567924 0.000204 -1.475369 9 1 0 1.565159 -0.000384 -1.476447 10 1 0 1.096649 1.281024 1.249293 11 1 0 1.276226 2.124152 -0.340572 12 1 0 -1.095615 1.279976 1.250158 13 1 0 -1.275294 -2.123903 -0.341017 14 1 0 -1.095588 -1.281756 1.249431 15 1 0 1.096612 -1.279619 1.250144 16 1 0 1.276580 -2.123857 -0.339315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350813 3.7585528 2.3802893 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 228.8310698288 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000042 -0.000392 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802214 A.U. after 10 cycles NFock= 10 Conv=0.12D-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 -0.000080165 0.000018585 0.000012618 2 6 -0.000007331 -0.000001996 -0.000024412 3 6 0.000083460 -0.000008203 -0.000012681 4 6 0.000007897 -0.000088517 -0.000043333 5 6 0.000018628 -0.000023982 0.000074066 6 6 0.000071644 0.000044288 -0.000035995 7 1 0.000001445 -0.000013459 -0.000030540 8 1 -0.000034046 0.000036291 0.000001836 9 1 -0.000095097 0.000028671 0.000025176 10 1 -0.000014454 -0.000015391 -0.000011869 11 1 0.000045158 -0.000001901 -0.000002168 12 1 -0.000000601 -0.000009744 0.000019040 13 1 0.000013093 0.000020005 0.000021283 14 1 -0.000000733 -0.000009757 0.000021820 15 1 -0.000007966 0.000019007 -0.000017327 16 1 -0.000000931 0.000006104 0.000002487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095097 RMS 0.000035031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083689 RMS 0.000023211 Search for a saddle point. Step number 62 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 55 56 57 58 59 60 61 62 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 0 0 0 0 0 0 0 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 --- -0.05708 0.00284 0.00962 0.01612 0.01694 Eigenvalues --- 0.01903 0.03425 0.04100 0.05046 0.05447 Eigenvalues --- 0.06155 0.06232 0.06508 0.06825 0.07538 Eigenvalues --- 0.07815 0.08285 0.08370 0.08600 0.09144 Eigenvalues --- 0.09566 0.10024 0.11543 0.15446 0.15558 Eigenvalues --- 0.16881 0.19318 0.24627 0.37204 0.37226 Eigenvalues --- 0.37230 0.37233 0.37235 0.37266 0.37274 Eigenvalues --- 0.37292 0.37393 0.38678 0.44000 0.46639 Eigenvalues --- 0.47642 0.569841000.000001000.000001000.00000 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: R2 R7 D42 D5 D17 1 0.50679 -0.50116 0.16554 0.16518 -0.16318 D34 D6 R1 R13 D39 1 -0.16103 0.15022 -0.14662 -0.14455 0.14053 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03227 -0.14662 -0.00004 -0.05708 2 R2 -0.59342 0.50679 0.00002 0.00284 3 R3 0.00000 -0.00174 0.00001 0.00962 4 R4 0.00000 -0.00555 0.00002 0.01612 5 R5 -0.03229 0.08970 -0.00002 0.01694 6 R6 0.00000 -0.03837 -0.00002 0.01903 7 R7 0.59357 -0.50116 0.00001 0.03425 8 R8 0.00000 0.00322 -0.00003 0.04100 9 R9 0.00000 0.00242 0.00000 0.05046 10 R10 -0.03079 0.11407 -0.00001 0.05447 11 R11 0.00000 0.00376 -0.00001 0.06155 12 R12 0.00000 0.00495 0.00000 0.06232 13 R13 0.03082 -0.14455 0.00001 0.06508 14 R14 0.00000 -0.05641 0.00001 0.06825 15 R15 0.00000 -0.00384 0.00001 0.07538 16 R16 0.00000 -0.00143 0.00000 0.07815 17 A1 0.12437 -0.10261 -0.00001 0.08285 18 A2 -0.03386 0.01907 -0.00002 0.08370 19 A3 0.01172 0.05351 -0.00001 0.08600 20 A4 0.01378 -0.01754 -0.00001 0.09144 21 A5 -0.04833 -0.11051 -0.00001 0.09566 22 A6 -0.02709 0.04697 0.00004 0.10024 23 A7 0.00004 0.02000 -0.00006 0.11543 24 A8 0.00555 0.01403 -0.00002 0.15446 25 A9 -0.00559 -0.02712 0.00003 0.15558 26 A10 -0.12441 0.06766 0.00002 0.16881 27 A11 0.03375 -0.04301 0.00001 0.19318 28 A12 -0.01174 -0.06368 0.00009 0.24627 29 A13 -0.01380 0.04871 0.00000 0.37204 30 A14 0.04840 0.13150 0.00000 0.37226 31 A15 0.02710 -0.01843 0.00000 0.37230 32 A16 -0.10357 0.08379 -0.00001 0.37233 33 A17 0.04579 0.11602 0.00000 0.37235 34 A18 -0.02562 0.03150 0.00001 0.37266 35 A19 -0.01438 -0.04941 0.00000 0.37274 36 A20 0.03421 -0.03031 0.00000 0.37292 37 A21 0.02533 -0.03851 0.00000 0.37393 38 A22 -0.00003 0.02216 0.00008 0.38678 39 A23 -0.00480 -0.01998 -0.00006 0.44000 40 A24 0.00484 0.00761 0.00000 0.46639 41 A25 0.10352 -0.09771 -0.00009 0.47642 42 A26 -0.04572 -0.11646 -0.00009 0.56984 43 A27 0.02559 -0.02749 0.000001000.00000 44 A28 0.01432 0.05410 0.000001000.00000 45 A29 -0.03427 0.02895 0.000001000.00000 46 A30 -0.02532 0.04129 0.000001000.00000 47 D1 0.05969 -0.00963 0.000001000.00000 48 D2 0.06082 -0.02460 0.000001000.00000 49 D3 0.14824 -0.09461 0.000001000.00000 50 D4 0.14936 -0.10957 0.000001000.00000 51 D5 0.03911 0.16518 0.000001000.00000 52 D6 0.04024 0.15022 0.000001000.00000 53 D7 0.00404 -0.00906 0.000001000.00000 54 D8 -0.01487 -0.01548 0.000001000.00000 55 D9 0.01850 -0.02787 0.000001000.00000 56 D10 -0.01428 0.01845 0.000001000.00000 57 D11 -0.03319 0.01203 0.000001000.00000 58 D12 0.00018 -0.00036 0.000001000.00000 59 D13 0.02292 -0.00235 0.000001000.00000 60 D14 0.00401 -0.00877 0.000001000.00000 61 D15 0.03738 -0.02116 0.000001000.00000 62 D16 0.05963 -0.07546 0.000001000.00000 63 D17 0.14819 -0.16318 0.000001000.00000 64 D18 0.03903 0.10022 0.000001000.00000 65 D19 0.06078 -0.05211 0.000001000.00000 66 D20 0.14933 -0.13984 0.000001000.00000 67 D21 0.04017 0.12357 0.000001000.00000 68 D22 0.00411 0.01035 0.000001000.00000 69 D23 -0.01485 0.00634 0.000001000.00000 70 D24 0.01849 -0.00292 0.000001000.00000 71 D25 -0.01421 0.01052 0.000001000.00000 72 D26 -0.03317 0.00651 0.000001000.00000 73 D27 0.00017 -0.00275 0.000001000.00000 74 D28 0.02296 0.02739 0.000001000.00000 75 D29 0.00400 0.02338 0.000001000.00000 76 D30 0.03735 0.01412 0.000001000.00000 77 D31 -0.05534 0.04115 0.000001000.00000 78 D32 -0.05635 0.01052 0.000001000.00000 79 D33 -0.04325 -0.13040 0.000001000.00000 80 D34 -0.04426 -0.16103 0.000001000.00000 81 D35 -0.14375 0.12484 0.000001000.00000 82 D36 -0.14476 0.09420 0.000001000.00000 83 D37 -0.05547 0.05135 0.000001000.00000 84 D38 -0.04335 -0.12745 0.000001000.00000 85 D39 -0.14383 0.14053 0.000001000.00000 86 D40 -0.05643 0.07636 0.000001000.00000 87 D41 -0.04431 -0.10244 0.000001000.00000 88 D42 -0.14479 0.16554 0.000001000.00000 RFO step: Lambda0=3.212807661D-08 Lambda=-3.64732813D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072316 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61069 0.00002 0.00000 0.00010 0.00010 2.61079 R2 4.04388 -0.00007 0.00000 -0.00038 -0.00038 4.04351 R3 2.02944 0.00000 0.00000 0.00002 0.00002 2.02945 R4 2.03005 0.00001 0.00000 0.00001 0.00001 2.03006 R5 2.61049 -0.00004 0.00000 0.00005 0.00005 2.61054 R6 2.03415 -0.00004 0.00000 -0.00003 -0.00003 2.03411 R7 4.04442 0.00006 0.00000 -0.00059 -0.00059 4.04382 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R9 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R10 2.61040 -0.00002 0.00000 0.00013 0.00013 2.61053 R11 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R12 2.02942 0.00000 0.00000 0.00001 0.00001 2.02943 R13 2.61088 -0.00008 0.00000 -0.00028 -0.00028 2.61060 R14 2.03423 -0.00008 0.00000 -0.00010 -0.00010 2.03413 R15 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03005 R16 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80458 -0.00001 0.00000 0.00005 0.00005 1.80462 A2 2.08834 -0.00001 0.00000 -0.00025 -0.00025 2.08809 A3 2.07400 0.00001 0.00000 0.00028 0.00028 2.07429 A4 1.76452 -0.00002 0.00000 0.00001 0.00001 1.76453 A5 1.59498 0.00002 0.00000 -0.00003 -0.00003 1.59494 A6 2.00152 0.00000 0.00000 -0.00004 -0.00004 2.00149 A7 2.12360 0.00005 0.00000 0.00008 0.00008 2.12368 A8 2.04988 0.00000 0.00000 0.00002 0.00002 2.04990 A9 2.05013 -0.00004 0.00000 -0.00015 -0.00015 2.04998 A10 1.80468 -0.00004 0.00000 -0.00009 -0.00009 1.80459 A11 2.08802 0.00000 0.00000 0.00007 0.00007 2.08809 A12 2.07473 -0.00001 0.00000 -0.00026 -0.00026 2.07447 A13 1.76373 0.00004 0.00000 0.00019 0.00019 1.76391 A14 1.59458 0.00001 0.00000 0.00037 0.00037 1.59495 A15 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00164 A16 1.80396 0.00000 0.00000 0.00034 0.00034 1.80430 A17 1.59541 -0.00001 0.00000 -0.00013 -0.00013 1.59528 A18 1.76357 0.00001 0.00000 0.00034 0.00034 1.76391 A19 2.07426 0.00000 0.00000 0.00004 0.00004 2.07431 A20 2.08829 0.00001 0.00000 -0.00018 -0.00018 2.08811 A21 2.00193 -0.00001 0.00000 -0.00015 -0.00015 2.00178 A22 2.12343 0.00004 0.00000 0.00010 0.00010 2.12354 A23 2.04993 -0.00001 0.00000 0.00007 0.00007 2.05000 A24 2.04999 -0.00003 0.00000 -0.00004 -0.00004 2.04995 A25 1.80421 0.00002 0.00000 0.00015 0.00015 1.80436 A26 1.59534 -0.00001 0.00000 0.00006 0.00006 1.59540 A27 1.76449 -0.00001 0.00000 -0.00017 -0.00017 1.76432 A28 2.07409 0.00001 0.00000 -0.00003 -0.00003 2.07406 A29 2.08828 -0.00002 0.00000 -0.00002 -0.00002 2.08826 A30 2.00153 0.00001 0.00000 0.00003 0.00003 2.00156 D1 1.13014 0.00002 0.00000 -0.00055 -0.00055 1.12959 D2 -1.63816 0.00002 0.00000 -0.00035 -0.00035 -1.63851 D3 3.07273 -0.00002 0.00000 -0.00061 -0.00061 3.07211 D4 0.30443 -0.00001 0.00000 -0.00042 -0.00042 0.30401 D5 -0.60080 0.00000 0.00000 -0.00063 -0.00063 -0.60143 D6 2.91409 0.00000 0.00000 -0.00044 -0.00044 2.91365 D7 -0.00040 0.00000 0.00000 0.00093 0.00093 0.00053 D8 -2.09681 -0.00001 0.00000 0.00092 0.00092 -2.09589 D9 2.17060 -0.00002 0.00000 0.00090 0.00090 2.17150 D10 -2.17162 0.00002 0.00000 0.00118 0.00118 -2.17044 D11 2.01515 0.00001 0.00000 0.00117 0.00117 2.01632 D12 -0.00062 0.00000 0.00000 0.00114 0.00114 0.00052 D13 2.09588 0.00002 0.00000 0.00123 0.00123 2.09710 D14 -0.00053 0.00001 0.00000 0.00121 0.00121 0.00068 D15 -2.01631 0.00000 0.00000 0.00119 0.00119 -2.01512 D16 -1.12943 0.00001 0.00000 -0.00040 -0.00040 -1.12983 D17 -3.07096 -0.00001 0.00000 -0.00060 -0.00060 -3.07156 D18 0.60133 0.00000 0.00000 -0.00009 -0.00009 0.60124 D19 1.63881 0.00001 0.00000 -0.00055 -0.00055 1.63826 D20 -0.30271 -0.00001 0.00000 -0.00076 -0.00076 -0.30347 D21 -2.91361 0.00000 0.00000 -0.00025 -0.00025 -2.91386 D22 -0.00113 0.00001 0.00000 0.00115 0.00115 0.00002 D23 2.09544 0.00000 0.00000 0.00121 0.00121 2.09665 D24 -2.17165 -0.00001 0.00000 0.00107 0.00107 -2.17059 D25 2.16944 0.00001 0.00000 0.00127 0.00127 2.17071 D26 -2.01717 0.00001 0.00000 0.00134 0.00134 -2.01584 D27 -0.00108 0.00000 0.00000 0.00119 0.00119 0.00011 D28 -2.09806 0.00002 0.00000 0.00132 0.00132 -2.09674 D29 -0.00149 0.00002 0.00000 0.00139 0.00139 -0.00011 D30 2.01460 0.00001 0.00000 0.00124 0.00124 2.01584 D31 1.13138 -0.00002 0.00000 -0.00096 -0.00096 1.13042 D32 -1.63613 -0.00002 0.00000 -0.00135 -0.00135 -1.63749 D33 -0.59979 -0.00001 0.00000 -0.00102 -0.00102 -0.60081 D34 2.91588 -0.00001 0.00000 -0.00142 -0.00142 2.91446 D35 3.07234 0.00000 0.00000 -0.00038 -0.00038 3.07196 D36 0.30483 -0.00001 0.00000 -0.00078 -0.00078 0.30405 D37 -1.13075 0.00002 0.00000 0.00004 0.00004 -1.13071 D38 0.60042 0.00002 0.00000 0.00020 0.00020 0.60063 D39 -3.07303 0.00003 0.00000 0.00016 0.00016 -3.07287 D40 1.63675 0.00002 0.00000 0.00046 0.00046 1.63721 D41 -2.91526 0.00003 0.00000 0.00062 0.00062 -2.91464 D42 -0.30552 0.00003 0.00000 0.00057 0.00057 -0.30495 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002148 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-1.663334D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593812 -1.558006 1.977202 2 6 0 1.396365 -0.900656 1.064768 3 6 0 0.991126 0.269848 0.453153 4 6 0 -0.693501 -0.339791 -0.717119 5 6 0 -0.791856 -1.692614 -0.455294 6 6 0 -1.090936 -2.167176 0.807165 7 1 0 0.913493 -2.498758 2.384801 8 1 0 2.167072 -1.473602 0.578561 9 1 0 -0.300078 -2.366769 -1.135248 10 1 0 -1.760398 -1.601356 1.428207 11 1 0 -1.096998 -3.225551 0.989212 12 1 0 -0.034518 -0.977847 2.627319 13 1 0 1.612691 0.718987 -0.298694 14 1 0 0.387217 0.963032 1.008832 15 1 0 -1.338561 0.338421 -0.189943 16 1 0 -0.396405 -0.008196 -1.694413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381570 0.000000 3 C 2.412806 1.381439 0.000000 4 C 3.224994 2.803075 2.139898 0.000000 5 C 2.802718 2.779585 2.802776 1.381432 0.000000 6 C 2.139732 2.803052 3.224809 2.412619 1.381470 7 H 1.073940 2.128281 3.376755 4.106760 3.409431 8 H 2.106766 1.076407 2.106702 3.338741 3.141985 9 H 3.337736 3.141254 3.337960 2.106716 1.076415 10 H 2.417763 3.253954 3.467422 2.707810 2.119900 11 H 2.572094 3.409942 4.106755 3.376683 2.128287 12 H 1.074261 2.120130 2.708447 3.467944 3.253759 13 H 3.376761 2.128161 1.073938 2.571889 3.409133 14 H 2.708515 2.120104 1.074238 2.417479 3.253664 15 H 3.467999 3.254141 2.417792 1.074238 2.119999 16 H 4.106482 3.409339 2.571885 1.073930 2.128159 6 7 8 9 10 6 C 0.000000 7 H 2.572279 0.000000 8 H 3.338850 2.425883 0.000000 9 H 2.106719 3.725711 3.133962 0.000000 10 H 1.074255 2.978271 4.020352 3.047900 0.000000 11 H 1.073935 2.553032 3.727213 2.426092 1.808543 12 H 2.417329 1.808511 3.047979 4.019519 2.192098 13 H 4.106393 4.247812 2.425770 3.725640 4.443411 14 H 3.467537 3.762213 3.047982 4.019581 3.371085 15 H 2.708054 4.444169 4.020384 3.047966 2.561071 16 H 3.376605 4.955675 3.726290 2.425862 3.761567 11 12 13 14 15 11 H 0.000000 12 H 2.977319 0.000000 13 H 4.955855 3.762193 0.000000 14 H 4.443817 2.562103 1.808582 0.000000 15 H 3.761736 3.371951 2.977675 2.192148 0.000000 16 H 4.247829 4.443934 2.552116 2.977395 1.808655 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 -1.070039 1.206255 0.178245 2 6 0 -1.389968 -0.000354 -0.413764 3 6 0 -1.069605 -1.206551 0.178545 4 6 0 1.070293 -1.206122 0.178243 5 6 0 1.389618 0.000289 -0.414175 6 6 0 1.069692 1.206497 0.178421 7 1 0 -1.276860 2.123652 -0.340365 8 1 0 -1.567728 -0.000499 -1.475392 9 1 0 1.566234 0.000431 -1.476001 10 1 0 1.096025 1.280511 1.249800 11 1 0 1.276171 2.124245 -0.339693 12 1 0 -1.096072 1.280989 1.249587 13 1 0 -1.275603 -2.124160 -0.340012 14 1 0 -1.095387 -1.281114 1.249882 15 1 0 1.096760 -1.280560 1.249573 16 1 0 1.276513 -2.123583 -0.340469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350467 3.7589383 2.3803421 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 228.8343767639 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000042 -0.000016 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802409 A.U. after 9 cycles NFock= 9 Conv=0.98D-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 0.000002554 0.000041723 -0.000016112 2 6 -0.000039033 -0.000024370 0.000017310 3 6 0.000052051 -0.000005943 0.000018057 4 6 -0.000003852 -0.000065215 -0.000036295 5 6 0.000016506 0.000016034 -0.000019690 6 6 -0.000000309 -0.000002686 0.000023378 7 1 -0.000003043 -0.000008305 -0.000018690 8 1 -0.000025873 0.000015670 0.000005739 9 1 -0.000036612 0.000021429 0.000009500 10 1 -0.000005407 -0.000010877 0.000008368 11 1 0.000032151 -0.000000588 -0.000000668 12 1 0.000009823 0.000002999 -0.000002402 13 1 0.000005999 0.000004148 0.000009660 14 1 -0.000002831 -0.000002341 0.000007245 15 1 0.000000918 0.000010145 -0.000005035 16 1 -0.000003042 0.000008177 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065215 RMS 0.000020206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051368 RMS 0.000013178 Search for a saddle point. Step number 63 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 55 56 57 58 59 60 61 62 63 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 0 0 0 0 0 0 0 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 --- -0.05877 0.00298 0.00990 0.01582 0.01716 Eigenvalues --- 0.01867 0.03414 0.04062 0.05048 0.05404 Eigenvalues --- 0.06154 0.06233 0.06509 0.06809 0.07511 Eigenvalues --- 0.07813 0.08278 0.08367 0.08602 0.09115 Eigenvalues --- 0.09554 0.10031 0.11314 0.15449 0.15549 Eigenvalues --- 0.16861 0.19319 0.24562 0.37204 0.37226 Eigenvalues --- 0.37230 0.37233 0.37236 0.37266 0.37274 Eigenvalues --- 0.37292 0.37396 0.38913 0.43939 0.46715 Eigenvalues --- 0.47543 0.567541000.000001000.000001000.00000 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: R2 R7 D5 D17 D6 1 0.52527 -0.49409 0.17290 -0.15568 0.15537 D42 R1 R13 D34 D39 1 0.15265 -0.14913 -0.14293 -0.13942 0.13698 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03228 -0.14913 -0.00003 -0.05877 2 R2 -0.59346 0.52527 0.00000 0.00298 3 R3 0.00000 -0.00196 -0.00001 0.00990 4 R4 0.00000 -0.00579 0.00001 0.01582 5 R5 -0.03227 0.09138 0.00001 0.01716 6 R6 0.00000 -0.03762 -0.00001 0.01867 7 R7 0.59355 -0.49409 0.00000 0.03414 8 R8 0.00000 0.00309 -0.00001 0.04062 9 R9 0.00000 0.00236 0.00001 0.05048 10 R10 -0.03081 0.11315 -0.00002 0.05404 11 R11 0.00000 0.00362 0.00000 0.06154 12 R12 0.00000 0.00487 0.00000 0.06233 13 R13 0.03081 -0.14293 -0.00001 0.06509 14 R14 0.00000 -0.05478 0.00000 0.06809 15 R15 0.00000 -0.00366 -0.00001 0.07511 16 R16 0.00000 -0.00166 0.00000 0.07813 17 A1 0.12437 -0.10439 -0.00001 0.08278 18 A2 -0.03383 0.02347 -0.00001 0.08367 19 A3 0.01170 0.05039 -0.00001 0.08602 20 A4 0.01380 -0.01639 -0.00001 0.09115 21 A5 -0.04835 -0.11336 -0.00001 0.09554 22 A6 -0.02709 0.04722 0.00003 0.10031 23 A7 -0.00002 0.02055 -0.00002 0.11314 24 A8 0.00558 0.01267 0.00001 0.15449 25 A9 -0.00556 -0.02556 -0.00002 0.15549 26 A10 -0.12441 0.06924 0.00001 0.16861 27 A11 0.03378 -0.04349 0.00000 0.19319 28 A12 -0.01172 -0.05930 0.00004 0.24562 29 A13 -0.01381 0.04397 0.00000 0.37204 30 A14 0.04839 0.12518 0.00000 0.37226 31 A15 0.02710 -0.01764 0.00000 0.37230 32 A16 -0.10357 0.08132 0.00000 0.37233 33 A17 0.04579 0.11509 -0.00001 0.37236 34 A18 -0.02562 0.02686 0.00000 0.37266 35 A19 -0.01435 -0.04835 0.00000 0.37274 36 A20 0.03424 -0.02938 0.00001 0.37292 37 A21 0.02533 -0.03646 0.00000 0.37396 38 A22 0.00002 0.02131 -0.00005 0.38913 39 A23 -0.00483 -0.02126 -0.00004 0.43939 40 A24 0.00482 0.00671 0.00000 0.46715 41 A25 0.10354 -0.10116 -0.00004 0.47543 42 A26 -0.04575 -0.11758 -0.00005 0.56754 43 A27 0.02561 -0.02591 0.000001000.00000 44 A28 0.01434 0.05438 0.000001000.00000 45 A29 -0.03429 0.03040 0.000001000.00000 46 A30 -0.02533 0.04109 0.000001000.00000 47 D1 0.05969 -0.00746 0.000001000.00000 48 D2 0.06081 -0.02498 0.000001000.00000 49 D3 0.14823 -0.09010 0.000001000.00000 50 D4 0.14935 -0.10763 0.000001000.00000 51 D5 0.03910 0.17290 0.000001000.00000 52 D6 0.04022 0.15537 0.000001000.00000 53 D7 0.00409 -0.01384 0.000001000.00000 54 D8 -0.01484 -0.01961 0.000001000.00000 55 D9 0.01853 -0.03174 0.000001000.00000 56 D10 -0.01426 0.00903 0.000001000.00000 57 D11 -0.03319 0.00325 0.000001000.00000 58 D12 0.00018 -0.00888 0.000001000.00000 59 D13 0.02294 -0.01151 0.000001000.00000 60 D14 0.00401 -0.01729 0.000001000.00000 61 D15 0.03738 -0.02942 0.000001000.00000 62 D16 0.05963 -0.07297 0.000001000.00000 63 D17 0.14819 -0.15568 0.000001000.00000 64 D18 0.03904 0.09755 0.000001000.00000 65 D19 0.06077 -0.04766 0.000001000.00000 66 D20 0.14933 -0.13037 0.000001000.00000 67 D21 0.04019 0.12286 0.000001000.00000 68 D22 0.00406 0.00132 0.000001000.00000 69 D23 -0.01486 -0.00221 0.000001000.00000 70 D24 0.01850 -0.01010 0.000001000.00000 71 D25 -0.01425 -0.00040 0.000001000.00000 72 D26 -0.03318 -0.00393 0.000001000.00000 73 D27 0.00018 -0.01182 0.000001000.00000 74 D28 0.02294 0.01534 0.000001000.00000 75 D29 0.00401 0.01181 0.000001000.00000 76 D30 0.03737 0.00392 0.000001000.00000 77 D31 -0.05536 0.05127 0.000001000.00000 78 D32 -0.05635 0.02990 0.000001000.00000 79 D33 -0.04326 -0.11806 0.000001000.00000 80 D34 -0.04426 -0.13942 0.000001000.00000 81 D35 -0.14376 0.12789 0.000001000.00000 82 D36 -0.14475 0.10652 0.000001000.00000 83 D37 -0.05541 0.04804 0.000001000.00000 84 D38 -0.04331 -0.13404 0.000001000.00000 85 D39 -0.14380 0.13698 0.000001000.00000 86 D40 -0.05639 0.06370 0.000001000.00000 87 D41 -0.04429 -0.11837 0.000001000.00000 88 D42 -0.14477 0.15265 0.000001000.00000 RFO step: Lambda0=1.071030934D-08 Lambda=-9.24498026D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025510 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 -0.00005 0.00000 -0.00017 -0.00017 2.61061 R2 4.04351 -0.00003 0.00000 0.00015 0.00015 4.04365 R3 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R4 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R5 2.61054 -0.00003 0.00000 0.00000 0.00000 2.61054 R6 2.03411 -0.00003 0.00000 -0.00005 -0.00005 2.03407 R7 4.04382 0.00004 0.00000 -0.00004 -0.00004 4.04379 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R10 2.61053 -0.00002 0.00000 0.00003 0.00003 2.61056 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61060 0.00002 0.00000 0.00003 0.00003 2.61064 R14 2.03413 -0.00004 0.00000 -0.00005 -0.00005 2.03408 R15 2.03005 0.00000 0.00000 0.00000 0.00000 2.03005 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80462 0.00001 0.00000 -0.00005 -0.00005 1.80458 A2 2.08809 -0.00001 0.00000 -0.00004 -0.00004 2.08805 A3 2.07429 0.00000 0.00000 0.00004 0.00004 2.07433 A4 1.76453 -0.00002 0.00000 -0.00014 -0.00014 1.76439 A5 1.59494 0.00001 0.00000 0.00006 0.00006 1.59500 A6 2.00149 0.00001 0.00000 0.00007 0.00007 2.00156 A7 2.12368 0.00003 0.00000 0.00002 0.00002 2.12370 A8 2.04990 -0.00001 0.00000 -0.00001 -0.00001 2.04988 A9 2.04998 -0.00002 0.00000 0.00000 0.00000 2.04998 A10 1.80459 -0.00001 0.00000 -0.00007 -0.00007 1.80452 A11 2.08809 0.00000 0.00000 0.00003 0.00003 2.08812 A12 2.07447 0.00000 0.00000 -0.00009 -0.00009 2.07438 A13 1.76391 0.00001 0.00000 0.00002 0.00002 1.76393 A14 1.59495 0.00001 0.00000 0.00017 0.00017 1.59512 A15 2.00164 0.00000 0.00000 0.00001 0.00001 2.00166 A16 1.80430 -0.00001 0.00000 0.00009 0.00009 1.80439 A17 1.59528 -0.00001 0.00000 -0.00010 -0.00010 1.59518 A18 1.76391 0.00001 0.00000 0.00014 0.00014 1.76405 A19 2.07431 0.00001 0.00000 0.00006 0.00006 2.07437 A20 2.08811 0.00000 0.00000 -0.00006 -0.00006 2.08805 A21 2.00178 -0.00001 0.00000 -0.00007 -0.00007 2.00171 A22 2.12354 0.00002 0.00000 0.00013 0.00013 2.12367 A23 2.05000 -0.00001 0.00000 -0.00007 -0.00007 2.04994 A24 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 A25 1.80436 0.00000 0.00000 0.00001 0.00001 1.80437 A26 1.59540 0.00000 0.00000 -0.00009 -0.00009 1.59531 A27 1.76432 -0.00001 0.00000 -0.00017 -0.00017 1.76415 A28 2.07406 0.00001 0.00000 0.00016 0.00016 2.07423 A29 2.08826 0.00000 0.00000 -0.00006 -0.00006 2.08820 A30 2.00156 0.00000 0.00000 0.00003 0.00003 2.00159 D1 1.12959 0.00001 0.00000 0.00006 0.00006 1.12965 D2 -1.63851 0.00001 0.00000 0.00003 0.00003 -1.63848 D3 3.07211 -0.00001 0.00000 -0.00018 -0.00018 3.07194 D4 0.30401 -0.00001 0.00000 -0.00020 -0.00020 0.30381 D5 -0.60143 0.00000 0.00000 0.00000 0.00000 -0.60142 D6 2.91365 0.00000 0.00000 -0.00002 -0.00002 2.91363 D7 0.00053 0.00000 0.00000 0.00014 0.00014 0.00068 D8 -2.09589 -0.00001 0.00000 0.00000 0.00000 -2.09589 D9 2.17150 -0.00001 0.00000 0.00001 0.00001 2.17151 D10 -2.17044 0.00001 0.00000 0.00027 0.00027 -2.17017 D11 2.01632 0.00000 0.00000 0.00012 0.00012 2.01644 D12 0.00052 0.00000 0.00000 0.00013 0.00013 0.00066 D13 2.09710 0.00000 0.00000 0.00019 0.00019 2.09730 D14 0.00068 -0.00001 0.00000 0.00005 0.00005 0.00073 D15 -2.01512 -0.00001 0.00000 0.00006 0.00006 -2.01506 D16 -1.12983 -0.00001 0.00000 -0.00037 -0.00037 -1.13020 D17 -3.07156 -0.00001 0.00000 -0.00035 -0.00035 -3.07191 D18 0.60124 -0.00001 0.00000 -0.00024 -0.00024 0.60100 D19 1.63826 0.00000 0.00000 -0.00035 -0.00035 1.63791 D20 -0.30347 -0.00001 0.00000 -0.00033 -0.00033 -0.30380 D21 -2.91386 0.00000 0.00000 -0.00022 -0.00022 -2.91408 D22 0.00002 0.00000 0.00000 0.00047 0.00047 0.00048 D23 2.09665 0.00000 0.00000 0.00052 0.00052 2.09716 D24 -2.17059 -0.00001 0.00000 0.00044 0.00044 -2.17015 D25 2.17071 0.00000 0.00000 0.00047 0.00047 2.17119 D26 -2.01584 0.00000 0.00000 0.00052 0.00052 -2.01532 D27 0.00011 -0.00001 0.00000 0.00044 0.00044 0.00056 D28 -2.09674 0.00000 0.00000 0.00053 0.00053 -2.09621 D29 -0.00011 0.00001 0.00000 0.00057 0.00057 0.00047 D30 2.01584 0.00000 0.00000 0.00050 0.00050 2.01634 D31 1.13042 -0.00002 0.00000 -0.00042 -0.00042 1.13001 D32 -1.63749 -0.00001 0.00000 -0.00059 -0.00059 -1.63807 D33 -0.60081 0.00000 0.00000 -0.00037 -0.00037 -0.60118 D34 2.91446 0.00000 0.00000 -0.00054 -0.00054 2.91392 D35 3.07196 -0.00001 0.00000 -0.00021 -0.00021 3.07175 D36 0.30405 0.00000 0.00000 -0.00038 -0.00038 0.30367 D37 -1.13071 0.00001 0.00000 0.00013 0.00013 -1.13058 D38 0.60063 0.00001 0.00000 0.00009 0.00009 0.60071 D39 -3.07287 0.00002 0.00000 0.00036 0.00036 -3.07250 D40 1.63721 0.00000 0.00000 0.00029 0.00029 1.63750 D41 -2.91464 0.00000 0.00000 0.00024 0.00024 -2.91440 D42 -0.30495 0.00002 0.00000 0.00052 0.00052 -0.30443 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000937 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-4.087267D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 1.3552 1.54 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1397 4.6306 1.54 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.07 1.07 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.07 1.07 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.54 1.3552 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.07 1.07 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.54 4.6306 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.07 1.07 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.07 1.07 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.54 1.3552 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.07 1.07 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.07 1.07 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3552 1.54 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.07 1.07 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.07 1.07 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.07 1.07 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3973 30.6576 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6389 120.0 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8479 120.0 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.1001 106.3089 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3835 125.4093 109.4712 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6767 120.0 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6779 120.0 120.0 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4504 120.0 120.0 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4552 120.0 120.0 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3954 109.4712 30.6576 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6389 109.4712 120.0 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8582 109.4712 120.0 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0648 109.4712 106.3089 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3841 109.4712 125.4093 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6858 109.4712 120.0 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3789 100.0 32.4188 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.403 111.7843 128.0568 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0648 111.7843 103.1622 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.849 111.7843 120.0 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6398 111.7843 120.0 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6937 109.4712 120.0 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6698 120.0 120.0 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4564 120.0 120.0 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4536 120.0 120.0 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3824 32.4188 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4098 128.0568 111.7843 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0883 103.1622 111.7843 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8352 120.0 111.7843 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6484 120.0 111.7843 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6808 120.0 109.4712 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7208 109.7605 150.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8799 -70.2394 -30.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0192 179.9998 -90.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4185 -0.0002 90.0 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4592 -0.0001 30.0 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.94 179.9999 -150.0 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0307 -4.2526 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.0857 -91.4866 -118.4433 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.4177 121.8755 118.4433 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.357 -126.1281 -120.0 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5266 146.638 121.5567 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.03 0.0 -1.5567 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1551 85.964 120.0 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0388 -1.2699 1.5567 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4578 -147.9079 -121.5567 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7345 -150.0 -109.7605 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9874 90.0 -179.9998 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4486 -30.0 0.0001 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8653 30.0 70.2394 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3877 -90.0 0.0002 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9516 150.0 -179.9999 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0009 0.0 4.2526 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.129 118.4433 91.4866 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3655 -118.4433 -121.8755 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3727 120.0 126.1281 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4991 -121.5567 -146.638 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0064 1.5567 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1342 -120.0 -85.964 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0061 -1.5567 1.2699 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4994 121.5567 147.9079 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7685 150.0 114.7487 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8211 -30.0 -65.2513 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4242 31.5567 -0.0001 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9863 -148.4433 179.9999 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0103 -91.5567 179.9998 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4208 88.4433 -0.0002 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7848 -114.7487 -150.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4134 0.0001 -31.5567 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0624 -179.9998 91.5567 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8053 65.2513 30.0 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9965 -179.9999 148.4433 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4723 0.0002 -88.4433 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593812 -1.558006 1.977202 2 6 0 1.396365 -0.900656 1.064768 3 6 0 0.991126 0.269848 0.453153 4 6 0 -0.693501 -0.339791 -0.717119 5 6 0 -0.791856 -1.692614 -0.455294 6 6 0 -1.090936 -2.167176 0.807165 7 1 0 0.913493 -2.498758 2.384801 8 1 0 2.167072 -1.473602 0.578561 9 1 0 -0.300078 -2.366769 -1.135248 10 1 0 -1.760398 -1.601356 1.428207 11 1 0 -1.096998 -3.225551 0.989212 12 1 0 -0.034518 -0.977847 2.627319 13 1 0 1.612691 0.718987 -0.298694 14 1 0 0.387217 0.963032 1.008832 15 1 0 -1.338561 0.338421 -0.189943 16 1 0 -0.396405 -0.008196 -1.694413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381570 0.000000 3 C 2.412806 1.381439 0.000000 4 C 3.224994 2.803075 2.139898 0.000000 5 C 2.802718 2.779585 2.802776 1.381432 0.000000 6 C 2.139732 2.803052 3.224809 2.412619 1.381470 7 H 1.073940 2.128281 3.376755 4.106760 3.409431 8 H 2.106766 1.076407 2.106702 3.338741 3.141985 9 H 3.337736 3.141254 3.337960 2.106716 1.076415 10 H 2.417763 3.253954 3.467422 2.707810 2.119900 11 H 2.572094 3.409942 4.106755 3.376683 2.128287 12 H 1.074261 2.120130 2.708447 3.467944 3.253759 13 H 3.376761 2.128161 1.073938 2.571889 3.409133 14 H 2.708515 2.120104 1.074238 2.417479 3.253664 15 H 3.467999 3.254141 2.417792 1.074238 2.119999 16 H 4.106482 3.409339 2.571885 1.073930 2.128159 6 7 8 9 10 6 C 0.000000 7 H 2.572279 0.000000 8 H 3.338850 2.425883 0.000000 9 H 2.106719 3.725711 3.133962 0.000000 10 H 1.074255 2.978271 4.020352 3.047900 0.000000 11 H 1.073935 2.553032 3.727213 2.426092 1.808543 12 H 2.417329 1.808511 3.047979 4.019519 2.192098 13 H 4.106393 4.247812 2.425770 3.725640 4.443411 14 H 3.467537 3.762213 3.047982 4.019581 3.371085 15 H 2.708054 4.444169 4.020384 3.047966 2.561071 16 H 3.376605 4.955675 3.726290 2.425862 3.761567 11 12 13 14 15 11 H 0.000000 12 H 2.977319 0.000000 13 H 4.955855 3.762193 0.000000 14 H 4.443817 2.562103 1.808582 0.000000 15 H 3.761736 3.371951 2.977675 2.192148 0.000000 16 H 4.247829 4.443934 2.552116 2.977395 1.808655 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 -1.070039 1.206255 0.178245 2 6 0 -1.389968 -0.000354 -0.413764 3 6 0 -1.069605 -1.206551 0.178545 4 6 0 1.070293 -1.206122 0.178243 5 6 0 1.389618 0.000289 -0.414175 6 6 0 1.069692 1.206497 0.178421 7 1 0 -1.276860 2.123652 -0.340365 8 1 0 -1.567728 -0.000499 -1.475392 9 1 0 1.566234 0.000431 -1.476001 10 1 0 1.096025 1.280511 1.249800 11 1 0 1.276171 2.124245 -0.339693 12 1 0 -1.096072 1.280989 1.249587 13 1 0 -1.275603 -2.124160 -0.340012 14 1 0 -1.095387 -1.281114 1.249882 15 1 0 1.096760 -1.280560 1.249573 16 1 0 1.276513 -2.123583 -0.340469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350467 3.7589383 2.3803421 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09239 -1.03909 -0.94468 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56345 -0.54064 -0.52288 -0.50443 -0.48523 Alpha occ. eigenvalues -- -0.47661 -0.31352 -0.29212 Alpha virt. eigenvalues -- 0.14559 0.17072 0.26439 0.28739 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35700 0.37636 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43026 0.48102 0.53549 Alpha virt. eigenvalues -- 0.59315 0.63303 0.84105 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00492 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12989 1.16177 1.18653 Alpha virt. eigenvalues -- 1.25687 1.25781 1.31741 1.32586 1.32649 Alpha virt. eigenvalues -- 1.36833 1.37293 1.37358 1.40832 1.41339 Alpha virt. eigenvalues -- 1.43860 1.46671 1.47395 1.61232 1.78596 Alpha virt. eigenvalues -- 1.84845 1.86668 1.97391 2.11065 2.63462 Alpha virt. eigenvalues -- 2.69589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342124 0.439161 -0.105810 -0.020010 -0.033015 0.081287 2 C 0.439161 5.282000 0.439314 -0.032996 -0.086040 -0.033002 3 C -0.105810 0.439314 5.342174 0.081036 -0.033005 -0.020012 4 C -0.020010 -0.032996 0.081036 5.342274 0.439300 -0.105858 5 C -0.033015 -0.086040 -0.033005 0.439300 5.281989 0.439131 6 C 0.081287 -0.033002 -0.020012 -0.105858 0.439131 5.342210 7 H 0.392447 -0.044211 0.003247 0.000120 0.000417 -0.009492 8 H -0.043465 0.407755 -0.043467 0.000474 -0.000294 0.000474 9 H 0.000474 -0.000292 0.000476 -0.043458 0.407740 -0.043463 10 H -0.016293 -0.000072 0.000334 0.000906 -0.054339 0.395187 11 H -0.009498 0.000415 0.000120 0.003247 -0.044202 0.392458 12 H 0.395170 -0.054298 0.000911 0.000333 -0.000076 -0.016309 13 H 0.003247 -0.044227 0.392455 -0.009494 0.000418 0.000120 14 H 0.000909 -0.054290 0.395192 -0.016294 -0.000078 0.000332 15 H 0.000332 -0.000073 -0.016277 0.395199 -0.054312 0.000905 16 H 0.000120 0.000416 -0.009493 0.392464 -0.044227 0.003248 7 8 9 10 11 12 1 C 0.392447 -0.043465 0.000474 -0.016293 -0.009498 0.395170 2 C -0.044211 0.407755 -0.000292 -0.000072 0.000415 -0.054298 3 C 0.003247 -0.043467 0.000476 0.000334 0.000120 0.000911 4 C 0.000120 0.000474 -0.043458 0.000906 0.003247 0.000333 5 C 0.000417 -0.000294 0.407740 -0.054339 -0.044202 -0.000076 6 C -0.009492 0.000474 -0.043463 0.395187 0.392458 -0.016309 7 H 0.468362 -0.002369 -0.000007 0.000227 -0.000081 -0.023495 8 H -0.002369 0.469762 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469747 0.002375 -0.002368 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477501 -0.023488 -0.001577 11 H -0.000081 -0.000007 -0.002368 -0.023488 0.468315 0.000226 12 H -0.023495 0.002374 -0.000006 -0.001577 0.000226 0.477471 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001748 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000332 0.000120 2 C -0.044227 -0.054290 -0.000073 0.000416 3 C 0.392455 0.395192 -0.016277 -0.009493 4 C -0.009494 -0.016294 0.395199 0.392464 5 C 0.000418 -0.000078 -0.054312 -0.044227 6 C 0.000120 0.000332 0.000905 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002368 10 H -0.000004 -0.000069 0.001748 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468339 -0.023486 0.000226 -0.000082 14 H -0.023486 0.477408 -0.001576 0.000226 15 H 0.000226 -0.001576 0.477408 -0.023477 16 H -0.000082 0.000226 -0.023477 0.468305 Mulliken charges: 1 1 C -0.427180 2 C -0.219559 3 C -0.427193 4 C -0.427245 5 C -0.219406 6 C -0.427217 7 H 0.214926 8 H 0.208739 9 H 0.208749 10 H 0.217599 11 H 0.214955 12 H 0.217634 13 H 0.214952 14 H 0.217648 15 H 0.217633 16 H 0.214967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005381 2 C -0.010821 3 C 0.005406 4 C 0.005355 5 C -0.010658 6 C 0.005337 Electronic spatial extent (au): = 587.7746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0003 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8235 YY= -35.7153 ZZ= -36.1436 XY= -0.0017 XZ= 0.0028 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1788 ZZ= 2.7506 XY= -0.0017 XZ= 0.0028 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -0.0018 ZZZ= 1.4125 XYY= 0.0019 XXY= 0.0058 XXZ= -2.2474 XZZ= 0.0007 YZZ= -0.0024 YYZ= -1.4203 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1559 YYYY= -307.7556 ZZZZ= -89.1458 XXXY= -0.0114 XXXZ= 0.0206 YYYX= -0.0015 YYYZ= 0.0022 ZZZX= 0.0044 ZZZY= -0.0015 XXYY= -116.4616 XXZZ= -75.9968 YYZZ= -68.2348 XXYZ= -0.0020 YYXZ= 0.0008 ZZXY= -0.0024 N-N= 2.288343767639D+02 E-N=-9.960141147660D+02 KE= 2.312133441546D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RHF|3-21G|C6H10|JS4913|02-Feb-2016| 0||# opt=(qst2,noeigen) freq hf/3-21g geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,0.5938121493,-1.5580061344,1.977 2016529|C,1.3963649578,-0.9006562856,1.0647681903|C,0.9911258395,0.269 8483495,0.4531531982|C,-0.6935011782,-0.339791027,-0.7171186711|C,-0.7 918556771,-1.6926135403,-0.4552935941|C,-1.0909363863,-2.1671759365,0. 8071650506|H,0.9134932701,-2.4987583032,2.3848007723|H,2.167071549,-1. 4736015436,0.5785611695|H,-0.3000783261,-2.3667687133,-1.1352484084|H, -1.7603976991,-1.6013556574,1.4282067333|H,-1.0969982303,-3.2255513474 ,0.9892122404|H,-0.0345184507,-0.9778469905,2.6273187198|H,1.612691045 2,0.7189867968,-0.29869426|H,0.3872173915,0.9630321405,1.0088316675|H, -1.338561393,0.3384205704,-0.1899427355|H,-0.3964051715,-0.0081963481, -1.6944129856||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028024|RMSD =9.751e-009|RMSF=2.021e-005|Dipole=-0.0372548,0.0366676,0.0340357|Quad rupole=-1.9447667,1.7035559,0.2412108,-1.4078854,-2.8116423,-1.1583068 |PG=C01 [X(C6H10)]||@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 3 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 16:45:29 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=4,11=1,18=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=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5938121493,-1.5580061344,1.9772016529 C,0,1.3963649578,-0.9006562856,1.0647681903 C,0,0.9911258395,0.2698483495,0.4531531982 C,0,-0.6935011782,-0.339791027,-0.7171186711 C,0,-0.7918556771,-1.6926135403,-0.4552935941 C,0,-1.0909363863,-2.1671759365,0.8071650506 H,0,0.9134932701,-2.4987583032,2.3848007723 H,0,2.167071549,-1.4736015436,0.5785611695 H,0,-0.3000783261,-2.3667687133,-1.1352484084 H,0,-1.7603976991,-1.6013556574,1.4282067333 H,0,-1.0969982303,-3.2255513474,0.9892122404 H,0,-0.0345184507,-0.9778469905,2.6273187198 H,0,1.6126910452,0.7189867968,-0.29869426 H,0,0.3872173915,0.9630321405,1.0088316675 H,0,-1.338561393,0.3384205704,-0.1899427355 H,0,-0.3964051715,-0.0081963481,-1.6944129856 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1397 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3973 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6389 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8479 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.1001 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3835 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6767 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6779 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4504 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4552 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3954 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6389 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8582 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0648 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3841 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6858 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3789 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.403 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0648 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.849 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6398 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6937 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6698 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4564 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4536 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3824 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4098 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0883 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8352 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6484 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6808 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7208 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8799 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0192 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4185 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4592 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.94 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0307 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.0857 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.4177 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.357 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5266 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.03 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1551 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0388 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4578 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7345 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9874 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4486 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8653 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3877 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9516 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0009 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.129 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3655 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3727 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4991 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0064 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1342 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0061 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4994 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7685 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8211 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4242 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9863 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0103 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4208 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7848 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4134 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0624 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8053 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9965 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4723 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 0.593812 -1.558006 1.977202 2 6 0 1.396365 -0.900656 1.064768 3 6 0 0.991126 0.269848 0.453153 4 6 0 -0.693501 -0.339791 -0.717119 5 6 0 -0.791856 -1.692614 -0.455294 6 6 0 -1.090936 -2.167176 0.807165 7 1 0 0.913493 -2.498758 2.384801 8 1 0 2.167072 -1.473602 0.578561 9 1 0 -0.300078 -2.366769 -1.135248 10 1 0 -1.760398 -1.601356 1.428207 11 1 0 -1.096998 -3.225551 0.989212 12 1 0 -0.034518 -0.977847 2.627319 13 1 0 1.612691 0.718987 -0.298694 14 1 0 0.387217 0.963032 1.008832 15 1 0 -1.338561 0.338421 -0.189943 16 1 0 -0.396405 -0.008196 -1.694413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381570 0.000000 3 C 2.412806 1.381439 0.000000 4 C 3.224994 2.803075 2.139898 0.000000 5 C 2.802718 2.779585 2.802776 1.381432 0.000000 6 C 2.139732 2.803052 3.224809 2.412619 1.381470 7 H 1.073940 2.128281 3.376755 4.106760 3.409431 8 H 2.106766 1.076407 2.106702 3.338741 3.141985 9 H 3.337736 3.141254 3.337960 2.106716 1.076415 10 H 2.417763 3.253954 3.467422 2.707810 2.119900 11 H 2.572094 3.409942 4.106755 3.376683 2.128287 12 H 1.074261 2.120130 2.708447 3.467944 3.253759 13 H 3.376761 2.128161 1.073938 2.571889 3.409133 14 H 2.708515 2.120104 1.074238 2.417479 3.253664 15 H 3.467999 3.254141 2.417792 1.074238 2.119999 16 H 4.106482 3.409339 2.571885 1.073930 2.128159 6 7 8 9 10 6 C 0.000000 7 H 2.572279 0.000000 8 H 3.338850 2.425883 0.000000 9 H 2.106719 3.725711 3.133962 0.000000 10 H 1.074255 2.978271 4.020352 3.047900 0.000000 11 H 1.073935 2.553032 3.727213 2.426092 1.808543 12 H 2.417329 1.808511 3.047979 4.019519 2.192098 13 H 4.106393 4.247812 2.425770 3.725640 4.443411 14 H 3.467537 3.762213 3.047982 4.019581 3.371085 15 H 2.708054 4.444169 4.020384 3.047966 2.561071 16 H 3.376605 4.955675 3.726290 2.425862 3.761567 11 12 13 14 15 11 H 0.000000 12 H 2.977319 0.000000 13 H 4.955855 3.762193 0.000000 14 H 4.443817 2.562103 1.808582 0.000000 15 H 3.761736 3.371951 2.977675 2.192148 0.000000 16 H 4.247829 4.443934 2.552116 2.977395 1.808655 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 -1.070039 1.206255 0.178245 2 6 0 -1.389968 -0.000354 -0.413764 3 6 0 -1.069605 -1.206551 0.178545 4 6 0 1.070293 -1.206122 0.178243 5 6 0 1.389618 0.000289 -0.414175 6 6 0 1.069692 1.206497 0.178421 7 1 0 -1.276860 2.123652 -0.340365 8 1 0 -1.567728 -0.000499 -1.475392 9 1 0 1.566234 0.000431 -1.476001 10 1 0 1.096025 1.280511 1.249800 11 1 0 1.276171 2.124245 -0.339693 12 1 0 -1.096072 1.280989 1.249587 13 1 0 -1.275603 -2.124160 -0.340012 14 1 0 -1.095387 -1.281114 1.249882 15 1 0 1.096760 -1.280560 1.249573 16 1 0 1.276513 -2.123583 -0.340469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350467 3.7589383 2.3803421 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 228.8343767639 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\e)\boatTS2.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=4724547. 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) = -231.602802409 A.U. after 1 cycles NFock= 1 Conv=0.78D-09 -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=4700475. 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= 2.95D+01 4.04D+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= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.21D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.99D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-12 3.67D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.94D-14 4.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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= 1.63D+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=4700843. 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= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.63D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 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 -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09239 -1.03909 -0.94468 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56345 -0.54064 -0.52288 -0.50443 -0.48523 Alpha occ. eigenvalues -- -0.47661 -0.31352 -0.29212 Alpha virt. eigenvalues -- 0.14559 0.17072 0.26439 0.28739 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35700 0.37636 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43026 0.48102 0.53549 Alpha virt. eigenvalues -- 0.59315 0.63303 0.84105 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00492 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12989 1.16177 1.18653 Alpha virt. eigenvalues -- 1.25687 1.25781 1.31741 1.32586 1.32649 Alpha virt. eigenvalues -- 1.36833 1.37293 1.37358 1.40832 1.41339 Alpha virt. eigenvalues -- 1.43860 1.46671 1.47395 1.61232 1.78596 Alpha virt. eigenvalues -- 1.84845 1.86668 1.97391 2.11065 2.63462 Alpha virt. eigenvalues -- 2.69589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342124 0.439161 -0.105810 -0.020010 -0.033015 0.081287 2 C 0.439161 5.282000 0.439314 -0.032996 -0.086040 -0.033002 3 C -0.105810 0.439314 5.342174 0.081036 -0.033005 -0.020012 4 C -0.020010 -0.032996 0.081036 5.342274 0.439300 -0.105858 5 C -0.033015 -0.086040 -0.033005 0.439300 5.281989 0.439131 6 C 0.081287 -0.033002 -0.020012 -0.105858 0.439131 5.342210 7 H 0.392447 -0.044211 0.003247 0.000120 0.000417 -0.009492 8 H -0.043465 0.407755 -0.043467 0.000474 -0.000294 0.000474 9 H 0.000474 -0.000292 0.000476 -0.043458 0.407740 -0.043463 10 H -0.016293 -0.000072 0.000334 0.000906 -0.054339 0.395187 11 H -0.009498 0.000415 0.000120 0.003247 -0.044202 0.392458 12 H 0.395170 -0.054298 0.000911 0.000333 -0.000076 -0.016309 13 H 0.003247 -0.044227 0.392455 -0.009494 0.000418 0.000120 14 H 0.000909 -0.054290 0.395192 -0.016294 -0.000078 0.000332 15 H 0.000332 -0.000073 -0.016277 0.395199 -0.054312 0.000905 16 H 0.000120 0.000416 -0.009493 0.392464 -0.044227 0.003248 7 8 9 10 11 12 1 C 0.392447 -0.043465 0.000474 -0.016293 -0.009498 0.395170 2 C -0.044211 0.407755 -0.000292 -0.000072 0.000415 -0.054298 3 C 0.003247 -0.043467 0.000476 0.000334 0.000120 0.000911 4 C 0.000120 0.000474 -0.043458 0.000906 0.003247 0.000333 5 C 0.000417 -0.000294 0.407740 -0.054339 -0.044202 -0.000076 6 C -0.009492 0.000474 -0.043463 0.395187 0.392458 -0.016309 7 H 0.468362 -0.002369 -0.000007 0.000227 -0.000081 -0.023495 8 H -0.002369 0.469762 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469747 0.002375 -0.002368 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477501 -0.023488 -0.001577 11 H -0.000081 -0.000007 -0.002368 -0.023488 0.468315 0.000226 12 H -0.023495 0.002374 -0.000006 -0.001577 0.000226 0.477471 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001748 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000332 0.000120 2 C -0.044227 -0.054290 -0.000073 0.000416 3 C 0.392455 0.395192 -0.016277 -0.009493 4 C -0.009494 -0.016294 0.395199 0.392464 5 C 0.000418 -0.000078 -0.054312 -0.044227 6 C 0.000120 0.000332 0.000905 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002368 10 H -0.000004 -0.000069 0.001748 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468339 -0.023486 0.000226 -0.000082 14 H -0.023486 0.477408 -0.001576 0.000226 15 H 0.000226 -0.001576 0.477408 -0.023477 16 H -0.000082 0.000226 -0.023477 0.468305 Mulliken charges: 1 1 C -0.427180 2 C -0.219559 3 C -0.427193 4 C -0.427245 5 C -0.219406 6 C -0.427217 7 H 0.214926 8 H 0.208739 9 H 0.208749 10 H 0.217599 11 H 0.214955 12 H 0.217634 13 H 0.214952 14 H 0.217648 15 H 0.217633 16 H 0.214967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005381 2 C -0.010821 3 C 0.005406 4 C 0.005355 5 C -0.010658 6 C 0.005337 APT charges: 1 1 C 0.064515 2 C -0.168979 3 C 0.064401 4 C 0.064235 5 C -0.168914 6 C 0.064435 7 H 0.004862 8 H 0.022902 9 H 0.022918 10 H 0.003630 11 H 0.004940 12 H 0.003657 13 H 0.004956 14 H 0.003719 15 H 0.003720 16 H 0.005001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073035 2 C -0.146077 3 C 0.073076 4 C 0.072956 5 C -0.145996 6 C 0.073006 Electronic spatial extent (au): = 587.7746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0003 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8235 YY= -35.7153 ZZ= -36.1436 XY= -0.0017 XZ= 0.0028 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1788 ZZ= 2.7506 XY= -0.0017 XZ= 0.0028 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -0.0018 ZZZ= 1.4125 XYY= 0.0019 XXY= 0.0058 XXZ= -2.2474 XZZ= 0.0007 YZZ= -0.0024 YYZ= -1.4203 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1559 YYYY= -307.7556 ZZZZ= -89.1458 XXXY= -0.0114 XXXZ= 0.0206 YYYX= -0.0015 YYYZ= 0.0022 ZZZX= 0.0044 ZZZY= -0.0015 XXYY= -116.4616 XXZZ= -75.9968 YYZZ= -68.2348 XXYZ= -0.0020 YYXZ= 0.0008 ZZXY= -0.0024 N-N= 2.288343767639D+02 E-N=-9.960141146404D+02 KE= 2.312133441167D+02 Exact polarizability: 63.742 -0.004 74.232 0.007 -0.003 50.336 Approx polarizability: 59.558 -0.005 74.152 0.006 -0.006 47.598 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 --- -840.0888 0.0006 0.0009 0.0010 1.1154 2.8333 Low frequencies --- 4.7864 155.3405 382.0512 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2500698 1.1586350 0.3272110 Diagonal vibrational hyperpolarizability: -0.0135286 0.0308899 -0.5206517 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 -- -840.0888 155.3404 382.0512 Red. masses -- 8.4538 2.2248 5.3912 Frc consts -- 3.5152 0.0316 0.4636 IR Inten -- 1.6290 0.0000 0.0608 Raman Activ -- 27.0166 0.1938 41.9964 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.2637 442.0072 459.3686 Red. masses -- 4.5465 2.1417 2.1341 Frc consts -- 0.4185 0.2465 0.2653 IR Inten -- 0.0000 12.2609 0.1115 Raman Activ -- 21.0738 18.1582 1.7315 Depolar (P) -- 0.7500 0.7500 0.1245 Depolar (U) -- 0.8571 0.8571 0.2215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 0.07 0.06 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 -0.13 0.00 0.14 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 0.07 -0.06 -0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 -0.07 -0.03 -0.04 5 6 0.00 -0.14 0.00 0.16 0.00 0.01 0.14 0.00 0.09 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 -0.07 0.03 -0.04 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 -0.02 -0.03 -0.19 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.43 0.00 0.19 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 0.49 0.00 0.15 10 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 -0.19 0.12 -0.05 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 0.04 -0.01 -0.07 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 0.16 0.28 -0.07 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 -0.02 0.03 -0.19 14 1 0.22 0.17 -0.04 -0.24 0.06 0.09 0.16 -0.28 -0.07 15 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 -0.19 -0.12 -0.05 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.04 0.01 -0.07 7 8 9 A A A Frequencies -- 459.8539 494.2981 858.5372 Red. masses -- 1.7312 1.8146 1.4366 Frc consts -- 0.2157 0.2612 0.6239 IR Inten -- 2.6346 0.0412 0.1290 Raman Activ -- 0.7016 8.2053 5.1411 Depolar (P) -- 0.6577 0.1994 0.7298 Depolar (U) -- 0.7935 0.3325 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.02 -0.05 0.08 -0.02 0.00 0.04 -0.01 2 6 -0.05 0.00 -0.10 0.10 0.00 0.08 0.13 0.00 0.00 3 6 0.03 0.08 0.02 -0.05 -0.08 -0.02 0.00 -0.03 -0.01 4 6 0.00 -0.09 -0.04 0.05 -0.09 -0.02 0.00 -0.03 -0.01 5 6 0.00 0.00 0.14 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 0.00 0.09 -0.04 0.05 0.08 -0.02 0.00 0.04 -0.01 7 1 -0.04 0.04 0.25 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 -0.21 0.00 -0.07 0.32 0.00 0.04 -0.23 0.00 0.07 9 1 -0.05 0.00 0.13 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 0.06 0.39 -0.06 0.12 0.32 -0.04 -0.21 -0.08 0.00 11 1 -0.03 -0.04 -0.30 -0.01 -0.03 -0.25 0.38 0.03 0.13 12 1 0.12 -0.32 0.04 -0.12 0.32 -0.04 0.21 -0.08 0.00 13 1 -0.04 -0.04 0.25 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 0.12 0.32 0.04 -0.12 -0.32 -0.04 0.21 0.08 -0.01 15 1 0.06 -0.39 -0.06 0.12 -0.32 -0.04 -0.21 0.08 0.00 16 1 -0.03 0.04 -0.30 -0.01 0.03 -0.25 0.37 -0.03 0.13 10 11 12 A A A Frequencies -- 865.4843 872.1519 886.0577 Red. masses -- 1.2603 1.4575 1.0882 Frc consts -- 0.5562 0.6532 0.5034 IR Inten -- 15.9499 71.8779 7.3786 Raman Activ -- 1.1366 6.2463 0.6220 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 0.00 -0.06 0.00 -0.38 0.00 0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.02 11 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 13 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 15 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.19 -0.18 0.02 16 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2753 1085.2846 1105.8181 Red. masses -- 1.2297 1.0422 1.8291 Frc consts -- 0.6976 0.7233 1.3178 IR Inten -- 0.0000 0.0000 2.6514 Raman Activ -- 0.7811 3.8352 7.1804 Depolar (P) -- 0.7500 0.7500 0.0470 Depolar (U) -- 0.8571 0.8571 0.0898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.3482 1131.1095 1160.7442 Red. masses -- 1.0766 1.9137 1.2594 Frc consts -- 0.7948 1.4426 0.9998 IR Inten -- 0.2039 26.4228 0.1535 Raman Activ -- 0.0001 0.1130 19.2719 Depolar (P) -- 0.6843 0.7500 0.3208 Depolar (U) -- 0.8126 0.8571 0.4858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.6237 1188.2812 1198.2387 Red. masses -- 1.2211 1.2185 1.2364 Frc consts -- 0.9725 1.0137 1.0459 IR Inten -- 31.5597 0.0002 0.0004 Raman Activ -- 2.9719 5.4018 6.9387 Depolar (P) -- 0.7500 0.1489 0.7500 Depolar (U) -- 0.8571 0.2592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.06 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.5590 1396.4881 1403.1154 Red. masses -- 1.2705 1.4489 2.0929 Frc consts -- 1.1115 1.6648 2.4276 IR Inten -- 20.3887 3.5445 2.1031 Raman Activ -- 3.2440 7.0450 2.6188 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 7 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 10 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 -0.06 0.41 0.07 11 1 -0.13 -0.05 -0.10 0.11 -0.08 -0.06 0.15 -0.07 -0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 13 1 -0.13 -0.05 0.09 0.11 -0.09 0.06 0.15 -0.07 0.04 14 1 -0.45 0.06 0.01 0.23 -0.19 0.05 -0.06 0.42 -0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.06 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 25 26 27 A A A Frequencies -- 1417.6810 1423.5222 1583.0005 Red. masses -- 1.8756 1.3471 1.3352 Frc consts -- 2.2209 1.6084 1.9713 IR Inten -- 0.1056 0.0000 10.4106 Raman Activ -- 9.9350 8.8493 0.0172 Depolar (P) -- 0.0499 0.7499 0.7495 Depolar (U) -- 0.0951 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.05 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.05 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 0.00 0.16 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 -0.01 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.03 0.20 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.03 -0.20 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7509 1671.4380 1687.0649 Red. masses -- 1.1983 1.2690 1.5064 Frc consts -- 1.8069 2.0887 2.5261 IR Inten -- 0.0000 0.5779 0.0566 Raman Activ -- 9.3270 3.5448 23.4421 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.08 0.02 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.07 -0.02 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.08 0.02 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.08 -0.27 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.09 -0.34 0.05 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.08 -0.28 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.09 -0.34 0.05 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.08 0.27 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.09 -0.34 -0.05 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.09 -0.33 -0.05 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.07 0.27 31 32 33 A A A Frequencies -- 1687.1610 1747.4891 3301.7757 Red. masses -- 1.2400 2.8528 1.0717 Frc consts -- 2.0796 5.1327 6.8834 IR Inten -- 8.4780 0.0000 0.5673 Raman Activ -- 10.5280 22.1568 20.9705 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 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 0.00 0.02 0.01 2 6 0.02 0.00 0.03 0.00 -0.22 0.00 0.01 0.00 0.05 3 6 -0.01 0.06 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.00 4 6 0.01 0.06 -0.04 -0.02 -0.12 0.03 0.00 0.02 0.00 5 6 -0.02 0.00 0.03 0.00 0.22 0.00 0.01 0.00 -0.05 6 6 0.01 -0.06 -0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 0.01 0.16 0.33 0.01 0.00 -0.20 0.05 -0.22 0.13 8 1 0.00 0.00 0.04 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 0.00 0.04 0.00 -0.38 0.00 -0.09 0.00 0.55 10 1 0.06 0.32 -0.06 0.02 0.30 -0.07 0.00 0.01 0.19 11 1 -0.01 0.16 0.33 0.01 0.00 0.20 0.05 0.22 -0.13 12 1 -0.06 0.32 -0.06 0.01 -0.30 0.07 0.00 -0.01 -0.19 13 1 0.01 -0.16 0.33 -0.01 0.00 0.20 0.04 0.21 0.12 14 1 -0.07 -0.32 -0.06 -0.01 -0.30 -0.08 0.00 0.01 -0.17 15 1 0.07 -0.32 -0.06 -0.02 0.30 0.08 0.00 -0.01 0.17 16 1 -0.01 -0.16 0.33 -0.01 0.00 -0.20 0.04 -0.21 -0.12 34 35 36 A A A Frequencies -- 3302.8287 3306.9807 3308.8144 Red. masses -- 1.0590 1.0817 1.0747 Frc consts -- 6.8062 6.9701 6.9321 IR Inten -- 0.0052 27.4261 30.9166 Raman Activ -- 26.9879 78.1885 1.8932 Depolar (P) -- 0.7500 0.6953 0.7495 Depolar (U) -- 0.8571 0.8203 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.03 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 8 1 0.00 0.00 0.02 0.11 0.00 0.64 0.07 0.00 0.40 9 1 0.00 0.00 -0.02 -0.11 0.00 0.65 0.07 0.00 -0.39 10 1 0.00 0.02 0.39 0.00 0.00 0.05 0.00 0.02 0.35 11 1 0.05 0.26 -0.15 0.03 0.15 -0.09 0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.36 15 1 0.00 0.02 -0.39 0.00 0.00 0.05 0.00 -0.02 0.36 16 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.04 -0.18 -0.11 37 38 39 A A A Frequencies -- 3317.4688 3324.5658 3379.7547 Red. masses -- 1.0557 1.0642 1.1150 Frc consts -- 6.8455 6.9303 7.5043 IR Inten -- 30.9304 1.1818 0.0006 Raman Activ -- 0.2915 361.2407 23.5329 Depolar (P) -- 0.6735 0.0783 0.7500 Depolar (U) -- 0.8049 0.1452 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.37 0.00 -0.02 -0.36 0.00 0.03 0.31 11 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 12 1 0.00 0.02 0.37 0.00 -0.02 -0.36 0.00 -0.03 -0.31 13 1 0.06 0.29 0.17 0.06 0.27 0.16 0.07 0.33 0.19 14 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 15 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 0.02 -0.30 16 1 -0.06 0.29 0.17 -0.06 0.27 0.16 0.07 -0.33 -0.18 40 41 42 A A A Frequencies -- 3383.8419 3396.7978 3403.6152 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5209 7.5729 7.6028 IR Inten -- 1.5702 12.5666 40.0588 Raman Activ -- 35.9983 92.0037 97.8921 Depolar (P) -- 0.7500 0.7500 0.6040 Depolar (U) -- 0.8571 0.8571 0.7531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 -0.32 0.18 0.07 -0.32 0.17 -0.06 0.30 -0.16 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 -0.29 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.32 -0.18 -0.07 -0.32 0.18 0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.19 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.31 0.00 0.03 -0.33 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 ------------------- - 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 -- 397.95427 480.11994 758.18564 X 1.00000 -0.00009 0.00003 Y 0.00009 1.00000 0.00001 Z -0.00003 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18040 0.11424 Rotational constants (GHZ): 4.53505 3.75894 2.38034 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.4 (Joules/Mol) 95.30219 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.50 549.69 568.70 635.95 660.93 (Kelvin) 661.63 711.18 1235.24 1245.24 1254.83 1274.84 1411.83 1561.48 1591.02 1610.49 1627.41 1670.05 1672.75 1709.67 1724.00 1753.23 2009.23 2018.77 2039.72 2048.13 2277.58 2301.68 2404.82 2427.31 2427.45 2514.24 4750.51 4752.03 4758.00 4760.64 4773.09 4783.30 4862.71 4868.59 4887.23 4897.04 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.559 74.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.597 8.939 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257465D-56 -56.589282 -130.301638 Total V=0 0.185193D+14 13.267624 30.549833 Vib (Bot) 0.646539D-69 -69.189405 -159.314494 Vib (Bot) 1 0.130328D+01 0.115036 0.264880 Vib (Bot) 2 0.472570D+00 -0.325534 -0.749570 Vib (Bot) 3 0.452488D+00 -0.344393 -0.792994 Vib (Bot) 4 0.390479D+00 -0.408402 -0.940380 Vib (Bot) 5 0.370458D+00 -0.431261 -0.993015 Vib (Bot) 6 0.369919D+00 -0.431894 -0.994472 Vib (Bot) 7 0.334177D+00 -0.476024 -1.096085 Vib (V=0) 0.465052D+01 0.667501 1.536978 Vib (V=0) 1 0.189590D+01 0.277815 0.639692 Vib (V=0) 2 0.118798D+01 0.074811 0.172258 Vib (V=0) 3 0.117435D+01 0.069797 0.160713 Vib (V=0) 4 0.113441D+01 0.054769 0.126111 Vib (V=0) 5 0.112229D+01 0.050103 0.115367 Vib (V=0) 6 0.112196D+01 0.049979 0.115081 Vib (V=0) 7 0.110139D+01 0.041943 0.096576 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136247D+06 5.134326 11.822222 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002556 0.000041726 -0.000016112 2 6 -0.000039034 -0.000024371 0.000017312 3 6 0.000052049 -0.000005943 0.000018056 4 6 -0.000003851 -0.000065211 -0.000036292 5 6 0.000016504 0.000016031 -0.000019687 6 6 -0.000000312 -0.000002687 0.000023375 7 1 -0.000003043 -0.000008306 -0.000018690 8 1 -0.000025873 0.000015670 0.000005740 9 1 -0.000036610 0.000021429 0.000009500 10 1 -0.000005406 -0.000010877 0.000008367 11 1 0.000032151 -0.000000588 -0.000000668 12 1 0.000009824 0.000002997 -0.000002402 13 1 0.000006000 0.000004150 0.000009660 14 1 -0.000002831 -0.000002342 0.000007245 15 1 0.000000917 0.000010145 -0.000005037 16 1 -0.000003042 0.000008177 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065211 RMS 0.000020205 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051370 RMS 0.000013178 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 Eigenvalues --- -0.07805 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03080 0.03117 0.03762 0.03992 Eigenvalues --- 0.04923 0.04997 0.05486 0.05885 0.06444 Eigenvalues --- 0.06457 0.06622 0.06645 0.06915 0.07538 Eigenvalues --- 0.08521 0.08742 0.10158 0.13077 0.13195 Eigenvalues --- 0.14242 0.16302 0.22105 0.38556 0.38603 Eigenvalues --- 0.38955 0.39087 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40264 0.48013 Eigenvalues --- 0.48496 0.57770 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.55531 -0.55507 -0.15007 -0.15001 0.14998 R10 D21 D6 D34 D41 1 0.14996 0.11752 0.11751 -0.11736 -0.11729 Angle between quadratic step and forces= 65.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033920 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 -0.00005 0.00000 -0.00024 -0.00024 2.61055 R2 4.04351 -0.00003 0.00000 0.00048 0.00048 4.04398 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R5 2.61054 -0.00003 0.00000 0.00001 0.00001 2.61055 R6 2.03411 -0.00003 0.00000 -0.00007 -0.00007 2.03404 R7 4.04382 0.00004 0.00000 0.00016 0.00016 4.04398 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R10 2.61053 -0.00002 0.00000 0.00002 0.00002 2.61055 R11 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61060 0.00002 0.00000 -0.00005 -0.00005 2.61055 R14 2.03413 -0.00004 0.00000 -0.00008 -0.00008 2.03404 R15 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80462 0.00001 0.00000 -0.00021 -0.00021 1.80442 A2 2.08809 -0.00001 0.00000 0.00001 0.00001 2.08810 A3 2.07429 0.00000 0.00000 0.00010 0.00010 2.07439 A4 1.76453 -0.00002 0.00000 -0.00047 -0.00047 1.76406 A5 1.59494 0.00001 0.00000 0.00018 0.00018 1.59512 A6 2.00149 0.00001 0.00000 0.00016 0.00016 2.00165 A7 2.12368 0.00003 0.00000 0.00011 0.00011 2.12379 A8 2.04990 -0.00001 0.00000 0.00000 0.00000 2.04989 A9 2.04998 -0.00002 0.00000 -0.00009 -0.00009 2.04989 A10 1.80459 -0.00001 0.00000 -0.00017 -0.00017 1.80442 A11 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A12 2.07447 0.00000 0.00000 -0.00008 -0.00008 2.07439 A13 1.76391 0.00001 0.00000 0.00015 0.00015 1.76406 A14 1.59495 0.00001 0.00000 0.00017 0.00017 1.59512 A15 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A16 1.80430 -0.00001 0.00000 0.00011 0.00011 1.80442 A17 1.59528 -0.00001 0.00000 -0.00016 -0.00016 1.59512 A18 1.76391 0.00001 0.00000 0.00015 0.00015 1.76406 A19 2.07431 0.00001 0.00000 0.00008 0.00008 2.07439 A20 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A21 2.00178 -0.00001 0.00000 -0.00013 -0.00013 2.00165 A22 2.12354 0.00002 0.00000 0.00025 0.00025 2.12379 A23 2.05000 -0.00001 0.00000 -0.00011 -0.00011 2.04989 A24 2.04995 0.00000 0.00000 -0.00006 -0.00006 2.04989 A25 1.80436 0.00000 0.00000 0.00005 0.00005 1.80442 A26 1.59540 0.00000 0.00000 -0.00028 -0.00028 1.59512 A27 1.76432 -0.00001 0.00000 -0.00026 -0.00026 1.76406 A28 2.07406 0.00001 0.00000 0.00032 0.00032 2.07439 A29 2.08826 0.00000 0.00000 -0.00016 -0.00016 2.08810 A30 2.00156 0.00000 0.00000 0.00009 0.00009 2.00165 D1 1.12959 0.00001 0.00000 0.00056 0.00056 1.13015 D2 -1.63851 0.00001 0.00000 0.00051 0.00051 -1.63801 D3 3.07211 -0.00001 0.00000 -0.00017 -0.00017 3.07194 D4 0.30401 -0.00001 0.00000 -0.00022 -0.00022 0.30379 D5 -0.60143 0.00000 0.00000 0.00043 0.00043 -0.60100 D6 2.91365 0.00000 0.00000 0.00038 0.00038 2.91404 D7 0.00053 0.00000 0.00000 -0.00053 -0.00053 0.00000 D8 -2.09589 -0.00001 0.00000 -0.00080 -0.00080 -2.09669 D9 2.17150 -0.00001 0.00000 -0.00080 -0.00080 2.17070 D10 -2.17044 0.00001 0.00000 -0.00026 -0.00026 -2.17070 D11 2.01632 0.00000 0.00000 -0.00052 -0.00052 2.01580 D12 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D13 2.09710 0.00000 0.00000 -0.00041 -0.00041 2.09669 D14 0.00068 -0.00001 0.00000 -0.00068 -0.00068 0.00000 D15 -2.01512 -0.00001 0.00000 -0.00068 -0.00068 -2.01580 D16 -1.12983 -0.00001 0.00000 -0.00032 -0.00032 -1.13015 D17 -3.07156 -0.00001 0.00000 -0.00038 -0.00038 -3.07194 D18 0.60124 -0.00001 0.00000 -0.00025 -0.00025 0.60100 D19 1.63826 0.00000 0.00000 -0.00025 -0.00025 1.63801 D20 -0.30347 -0.00001 0.00000 -0.00032 -0.00032 -0.30379 D21 -2.91386 0.00000 0.00000 -0.00018 -0.00018 -2.91404 D22 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D23 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669 D24 -2.17059 -0.00001 0.00000 -0.00011 -0.00011 -2.17070 D25 2.17071 0.00000 0.00000 -0.00001 -0.00001 2.17070 D26 -2.01584 0.00000 0.00000 0.00004 0.00004 -2.01580 D27 0.00011 -0.00001 0.00000 -0.00011 -0.00011 0.00000 D28 -2.09674 0.00000 0.00000 0.00005 0.00005 -2.09669 D29 -0.00011 0.00001 0.00000 0.00011 0.00011 0.00000 D30 2.01584 0.00000 0.00000 -0.00005 -0.00005 2.01580 D31 1.13042 -0.00002 0.00000 -0.00027 -0.00027 1.13015 D32 -1.63749 -0.00001 0.00000 -0.00052 -0.00052 -1.63801 D33 -0.60081 0.00000 0.00000 -0.00018 -0.00018 -0.60100 D34 2.91446 0.00000 0.00000 -0.00043 -0.00043 2.91404 D35 3.07196 -0.00001 0.00000 -0.00002 -0.00002 3.07194 D36 0.30405 0.00000 0.00000 -0.00026 -0.00026 0.30379 D37 -1.13071 0.00001 0.00000 0.00056 0.00056 -1.13015 D38 0.60063 0.00001 0.00000 0.00037 0.00037 0.60100 D39 -3.07287 0.00002 0.00000 0.00093 0.00093 -3.07194 D40 1.63721 0.00000 0.00000 0.00079 0.00079 1.63801 D41 -2.91464 0.00000 0.00000 0.00060 0.00060 -2.91403 D42 -0.30495 0.00002 0.00000 0.00116 0.00116 -0.30379 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001488 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-8.133840D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1397 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3973 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6389 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8479 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.1001 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3835 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6767 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6779 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4504 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4552 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3954 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6389 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8582 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0648 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3841 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6858 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3789 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.403 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0648 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.849 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6398 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6937 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6698 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4564 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4536 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3824 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4098 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0883 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8352 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6484 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6808 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7208 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8799 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0192 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4185 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4592 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.94 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0307 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.0857 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.4177 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.357 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5266 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.03 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1551 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0388 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4578 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7345 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9874 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4486 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8653 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3877 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9516 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0009 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.129 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3655 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3727 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4991 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0064 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1342 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0061 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4994 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7685 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8211 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4242 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9863 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0103 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4208 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7848 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4134 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0624 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8053 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9965 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4723 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RHF|3-21G|C6H10|JS4913|02-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.5938121493,-1.5580061344,1.9772016529|C,1.3 963649578,-0.9006562856,1.0647681903|C,0.9911258395,0.2698483495,0.453 1531982|C,-0.6935011782,-0.339791027,-0.7171186711|C,-0.7918556771,-1. 6926135403,-0.4552935941|C,-1.0909363863,-2.1671759365,0.8071650506|H, 0.9134932701,-2.4987583032,2.3848007723|H,2.167071549,-1.4736015436,0. 5785611695|H,-0.3000783261,-2.3667687133,-1.1352484084|H,-1.7603976991 ,-1.6013556574,1.4282067333|H,-1.0969982303,-3.2255513474,0.9892122404 |H,-0.0345184507,-0.9778469905,2.6273187198|H,1.6126910452,0.718986796 8,-0.29869426|H,0.3872173915,0.9630321405,1.0088316675|H,-1.338561393, 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