Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4340. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\ react-product boat2_cangle.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.57773 -1.39812 2.49814 C -1.64868 -0.50748 2.14876 C -1.80974 0.54472 1.08599 C -0.68774 0.12083 0.10712 C -0.14766 -1.08508 0.8259 C -0.13945 -2.329 0.34525 H -2.39933 -2.14004 3.27209 H -0.67952 -0.52938 2.65125 H 0.25399 -0.9013 1.82449 H -0.52955 -2.56151 -0.64404 H 0.26088 -3.16241 0.91659 H -3.55797 -1.41614 2.02513 H -1.64648 1.56406 1.46537 H -2.80526 0.53718 0.62278 H -1.06363 -0.11181 -0.89801 H 0.06097 0.91747 -0.01325 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.97538 1.16756 0.00618 C -2.4354 -0.03843 0.72488 C -2.42725 -1.28232 0.24414 C -4.86554 -0.35145 2.39703 C -3.93642 0.53916 2.04774 C -4.09738 1.59146 0.98504 H -2.22662 1.96416 -0.11412 H -2.03377 0.14525 1.72349 H -2.96727 0.51717 2.55025 H -5.09289 1.584 0.52181 H -3.93407 2.61075 1.3645 H -3.35126 0.93502 -0.99898 H -2.02699 -2.1158 0.81543 H -2.81735 -1.51474 -0.74518 H -5.84577 -0.36936 1.924 H -4.68721 -1.09343 3.17093 Iteration 1 RMS(Cart)= 0.09523671 RMS(Int)= 0.91032245 Iteration 2 RMS(Cart)= 0.05322572 RMS(Int)= 0.90446371 Iteration 3 RMS(Cart)= 0.04869030 RMS(Int)= 0.90249309 Iteration 4 RMS(Cart)= 0.04449288 RMS(Int)= 0.90317462 Iteration 5 RMS(Cart)= 0.03948828 RMS(Int)= 0.90586538 Iteration 6 RMS(Cart)= 0.03541238 RMS(Int)= 0.90994826 Iteration 7 RMS(Cart)= 0.03345963 RMS(Int)= 0.91333354 Iteration 8 RMS(Cart)= 0.01970490 RMS(Int)= 0.91568619 Iteration 9 RMS(Cart)= 0.00229689 RMS(Int)= 0.91663248 Iteration 10 RMS(Cart)= 0.00097829 RMS(Int)= 0.91699592 Iteration 11 RMS(Cart)= 0.00048241 RMS(Int)= 0.91714099 Iteration 12 RMS(Cart)= 0.00026885 RMS(Int)= 0.91720277 Iteration 13 RMS(Cart)= 0.00016171 RMS(Int)= 0.91723127 Iteration 14 RMS(Cart)= 0.00010068 RMS(Int)= 0.91724559 Iteration 15 RMS(Cart)= 0.00006355 RMS(Int)= 0.91725335 Iteration 16 RMS(Cart)= 0.00004032 RMS(Int)= 0.91725781 Iteration 17 RMS(Cart)= 0.00002563 RMS(Int)= 0.91726048 Iteration 18 RMS(Cart)= 0.00001631 RMS(Int)= 0.91726211 Iteration 19 RMS(Cart)= 0.00001038 RMS(Int)= 0.91726313 Iteration 20 RMS(Cart)= 0.00000661 RMS(Int)= 0.91726378 Iteration 21 RMS(Cart)= 0.00000421 RMS(Int)= 0.91726418 Iteration 22 RMS(Cart)= 0.00000268 RMS(Int)= 0.91726444 Iteration 23 RMS(Cart)= 0.00000170 RMS(Int)= 0.91726460 Iteration 24 RMS(Cart)= 0.00000108 RMS(Int)= 0.91726471 Iteration 25 RMS(Cart)= 0.00000069 RMS(Int)= 0.91726477 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.91726482 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.91726484 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91726486 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91726487 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91726488 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91726488 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91726488 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91726489 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91726489 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5201 2.6753 0.1612 0.1552 0.9631 2 6.3935 4.6959 -1.7340 -1.6976 0.9790 3 2.0539 2.0662 0.0123 0.0123 1.0000 4 2.0571 2.0660 0.0090 0.0090 5 2.8425 2.6868 -0.1612 -0.1557 0.9657 6 2.0634 2.0634 0.0000 0.0000 7 2.9256 4.6231 1.7340 1.6976 0.9790 8 2.0784 2.0661 -0.0123 -0.0123 1.0000 9 2.0750 2.0660 -0.0090 -0.0090 10 2.8425 2.6871 -0.1612 -0.1554 0.9640 11 2.0750 2.0660 -0.0090 -0.0090 12 2.0784 2.0662 -0.0123 -0.0123 1.0000 13 2.5201 2.6749 0.1612 0.1548 0.9601 14 2.0634 2.0634 0.0000 0.0000 15 2.0571 2.0660 0.0090 0.0090 16 2.0539 2.0661 0.0123 0.0123 1.0000 17 1.0644 1.4020 0.3425 0.3376 0.9857 18 2.1272 2.1205 -0.0786 -0.0067 0.0847 19 2.1230 2.0952 -0.0755 -0.0278 0.3675 20 1.7184 1.7346 0.1126 0.0162 0.1440 21 1.9476 1.8639 0.0112 -0.0837 -7.4625 22 2.0330 2.0222 -0.0859 -0.0109 0.1264 23 2.1867 2.1880 0.0001 0.0013 24 2.0765 2.0481 -0.0283 -0.0284 1.0026 25 2.0200 2.0471 0.0282 0.0271 0.9602 26 1.7493 1.4126 -0.3456 -0.3367 0.9744 27 1.9700 2.0948 0.0785 0.1247 1.5883 28 1.9718 2.0667 0.0756 0.0950 1.2557 29 1.9437 1.8979 -0.1152 -0.0457 0.3970 30 1.9698 2.0469 -0.0052 0.0771 31 1.8613 1.8985 0.0858 0.0371 0.4325 32 1.7493 1.4164 -0.3425 -0.3329 0.9721 33 1.9700 2.0407 -0.0112 0.0707 -6.2988 34 1.9436 1.9011 -0.1126 -0.0425 0.3772 35 1.9719 2.0680 0.0755 0.0960 1.2714 36 1.9699 2.0927 0.0786 0.1228 1.5620 37 1.8612 1.8987 0.0859 0.0375 0.4365 38 2.1868 2.1879 -0.0001 0.0011 39 2.0199 2.0471 0.0283 0.0272 0.9627 40 2.0764 2.0481 -0.0282 -0.0283 1.0018 41 1.0582 1.3981 0.3456 0.3399 0.9836 42 1.9593 1.8704 0.0052 -0.0889 43 1.7132 1.7317 0.1152 0.0185 0.1604 44 2.1230 2.0939 -0.0756 -0.0291 0.3853 45 2.1271 2.1220 -0.0785 -0.0051 0.0646 46 2.0330 2.0221 -0.0858 -0.0109 0.1273 47 1.7117 1.8892 0.1796 0.1775 0.9883 48 -1.4167 -1.2491 0.1793 0.1676 0.9347 49 3.1350 -2.7336 -2.6392 -5.8685 2.2236 50 0.0066 0.4113 0.5021 0.4047 0.8060 51 -0.0122 0.0761 -0.0089 0.0882 52 -3.1406 -3.0622 3.1324 0.0783 0.0250 53 0.0028 0.0060 0.0029 0.0032 54 -2.0016 -2.0619 -0.0459 -0.0603 1.3144 55 2.1339 2.1123 -0.0185 -0.0216 1.1657 56 -2.1244 -2.0988 0.0224 0.0255 1.1401 57 2.1545 2.1165 -0.0264 -0.0380 1.4400 58 0.0067 0.0075 0.0010 0.0008 59 2.0132 2.0765 0.0488 0.0632 1.2960 60 0.0089 0.0086 0.0000 -0.0003 61 -2.1389 -2.1004 0.0274 0.0385 1.4036 62 -2.0707 -1.9024 0.1737 0.1684 0.9693 63 2.1434 2.5224 -2.6393 0.3791 -0.1436 64 0.0297 0.1256 -0.0089 0.0958 65 1.0580 1.2359 0.1736 0.1779 1.0247 66 -1.0110 -0.6224 0.5022 0.3886 0.7739 67 -3.1247 -3.0193 3.1326 0.1054 0.0336 68 0.0086 0.0060 -0.0029 -0.0025 69 2.1108 2.0575 -0.0488 -0.0533 1.0934 70 -2.0796 -2.0654 -0.0224 0.0141 -0.6296 71 2.0969 2.0785 0.0185 -0.0184 -0.9920 72 -2.0841 -2.1532 -0.0274 -0.0692 2.5251 73 0.0088 0.0070 -0.0010 -0.0017 74 -2.0934 -2.0427 0.0459 0.0507 1.1047 75 0.0089 0.0088 0.0000 -0.0001 76 2.1017 2.1690 0.0264 0.0673 2.5516 77 2.0709 1.8964 -0.1796 -0.1744 0.9713 78 -1.0581 -1.2420 -0.1793 -0.1839 1.0256 79 -0.0300 -0.1265 0.0089 -0.0966 80 3.1242 3.0182 -3.1324 -0.1060 0.0338 81 -2.1434 -2.5226 2.6392 -0.3792 -0.1437 82 1.0108 0.6222 -0.5021 -0.3887 0.7741 83 -1.7233 -1.8954 -0.1737 -0.1721 0.9907 84 0.0120 -0.0769 0.0089 -0.0889 85 -3.1353 2.7332 2.6393 5.8685 2.2235 86 1.4053 1.2430 -0.1736 -0.1623 0.9346 87 3.1406 3.0615 -3.1326 -0.0791 0.0252 88 -0.0067 -0.4115 -0.5022 -0.4048 0.8062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4157 1.3336 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.485 3.3833 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0934 1.0869 1.0999 estimate D2E/DX2 ! ! R4 R(1,12) 1.0933 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4218 1.5042 1.3336 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4464 1.5481 3.3833 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0998 1.0869 estimate D2E/DX2 ! ! R9 R(3,14) 1.0933 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3336 estimate D2E/DX2 ! ! R11 R(4,15) 1.0933 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0934 1.0999 1.0869 estimate D2E/DX2 ! ! R13 R(5,6) 1.4155 1.3336 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0933 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0869 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.3269 60.986 100.23 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.4956 121.8775 112.8652 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.0485 121.6386 112.9843 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.3835 98.4543 111.3602 estimate D2E/DX2 ! ! A5 A(6,1,12) 106.7909 111.5877 112.8733 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8608 116.4833 106.6366 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3639 125.2881 125.2952 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3478 118.9728 115.7313 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2881 115.7351 118.9697 estimate D2E/DX2 ! ! A10 A(2,3,4) 80.9372 100.23 60.6316 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0217 112.8741 121.8741 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4157 112.9747 121.6409 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.7431 111.3639 98.1594 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.2789 112.8593 112.2595 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.7738 106.6467 116.4842 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.1561 100.23 60.986 estimate D2E/DX2 ! ! A17 A(3,4,15) 116.9221 112.8733 111.5877 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.9259 111.3602 98.4543 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4856 112.9843 121.6386 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.9039 112.8652 121.8775 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.7855 106.6366 116.4833 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3587 125.2952 125.2881 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.2915 115.7313 118.9728 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3495 118.9697 115.7351 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1054 60.6316 100.23 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.164 112.2595 112.8593 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.2183 98.1594 111.3639 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.9714 121.6409 112.9747 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5832 121.8741 112.8741 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8582 116.4842 106.6467 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.2418 98.0716 118.6522 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.5701 -81.1719 -60.6258 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.6214 179.6217 -122.8071 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.5667 0.3782 57.9149 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.3586 -0.6972 -1.7177 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -175.4534 -179.9408 179.0043 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.3427 0.159 0.49 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.1387 -114.6815 -119.9422 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 121.0259 122.2615 120.1416 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.2538 -121.7174 -119.1498 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.2648 123.4421 120.4181 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.4295 0.3851 0.5018 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.9722 115.3496 120.9399 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.4908 0.5092 0.5077 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.3446 -122.5478 -119.4085 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.9979 -118.6452 -98.7404 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.5249 122.806 -179.6408 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.1948 1.7037 0.687 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.8142 60.6201 80.5162 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.663 -57.9286 -0.3843 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -172.9931 -179.0309 179.9436 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.3459 0.49 0.159 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.8837 120.9399 115.3496 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.3415 -119.1498 -121.7174 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.0901 120.1416 122.2615 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.372 -119.4085 -122.5478 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.4028 0.5018 0.3851 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.0364 -119.9422 -114.6815 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.5014 0.5077 0.5092 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 124.2762 120.4181 123.4421 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.6575 118.6522 98.0716 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -71.162 -60.6258 -81.1719 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.2496 -1.7177 -0.6972 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 172.9309 179.0043 -179.9408 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.5338 -122.8071 179.6217 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.6467 57.9149 0.3782 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.6004 -98.7404 -118.6452 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.4059 0.687 1.7037 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.6012 -179.6408 122.806 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.2189 80.5162 60.6201 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.4135 179.9436 -179.0309 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.5794 -0.3843 -57.9286 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 -2.313141 -1.648829 2.200078 2 6 0 -1.623162 -0.418830 2.076322 3 6 0 -2.101498 0.726945 1.383548 4 6 0 -0.325584 0.056920 -0.159925 5 6 0 -0.173817 -0.973241 0.808403 6 6 0 -0.521319 -2.332377 0.619796 7 1 0 -2.102578 -2.342013 3.018980 8 1 0 -0.641736 -0.344445 2.549112 9 1 0 0.242399 -0.691750 1.777829 10 1 0 -1.010430 -2.647699 -0.305746 11 1 0 -0.060772 -3.128527 1.210941 12 1 0 -3.264505 -1.797368 1.682256 13 1 0 -1.878462 1.727987 1.762470 14 1 0 -3.126565 0.714859 1.003582 15 1 0 -0.628809 -0.220348 -1.173075 16 1 0 0.413089 0.860704 -0.221029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415728 0.000000 3 C 2.521075 1.421809 0.000000 4 C 3.525561 2.628849 2.446449 0.000000 5 C 2.640054 2.003894 2.633890 1.421943 0.000000 6 C 2.484987 2.645220 3.527001 2.520915 1.415479 7 H 1.093362 2.194784 3.477520 4.360966 3.237330 8 H 2.148683 1.091907 2.153443 2.756797 1.909031 9 H 2.761355 1.908900 2.768032 2.153602 1.091907 10 H 2.995655 3.319269 3.928405 2.793786 2.178315 11 H 2.870725 3.245367 4.365664 3.477998 2.195466 12 H 1.093296 2.179372 2.795348 3.933100 3.315894 13 H 3.432687 2.184606 1.093349 2.983203 3.333570 14 H 2.771333 2.167082 1.093291 3.103567 3.406831 15 H 4.031836 3.403927 3.098791 1.093296 2.167977 16 H 4.426268 3.325860 2.985918 1.093362 2.183470 6 7 8 9 10 6 C 0.000000 7 H 2.873423 0.000000 8 H 2.772839 2.518951 0.000000 9 H 2.148479 3.124538 1.223598 0.000000 10 H 1.093291 3.512838 3.686615 3.120353 0.000000 11 H 1.093349 2.838412 3.143141 2.520150 1.852940 12 H 2.990005 1.852982 3.121112 3.678301 3.123470 13 H 4.431038 4.265436 2.538360 3.217672 4.917075 14 H 4.027437 3.801953 3.112100 3.732014 4.183200 15 H 2.772473 4.924103 3.724278 3.112726 2.605749 16 H 3.431598 5.204194 3.199800 2.536667 3.787145 11 12 13 14 15 11 H 0.000000 12 H 3.501147 0.000000 13 H 5.214778 3.788889 0.000000 14 H 4.920742 2.605938 1.777668 0.000000 15 H 3.803118 4.193663 3.738325 3.442562 0.000000 16 H 4.264861 4.920624 3.152405 3.748346 1.777812 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 -1.232207 1.265560 0.185455 2 6 0 -1.001980 0.004250 -0.414861 3 6 0 -1.233488 -1.255458 0.202456 4 6 0 1.212874 -1.274339 0.193809 5 6 0 1.001884 -0.006636 -0.414743 6 6 0 1.252689 1.246261 0.194293 7 1 0 -1.401370 2.162389 -0.416643 8 1 0 -0.611846 -0.002185 -1.434672 9 1 0 0.611749 0.000455 -1.434549 10 1 0 1.571976 1.291588 1.238940 11 1 0 1.436942 2.145243 -0.400092 12 1 0 -1.551303 1.324895 1.229464 13 1 0 -1.593434 -2.098657 -0.393249 14 1 0 -1.731290 -1.274263 1.175659 15 1 0 1.711080 -1.309432 1.166360 16 1 0 1.558869 -2.117864 -0.409675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2841462 3.7618080 2.3061002 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 226.1900589113 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= 7.69D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724204. 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) = -231.415902098 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0026 ********************************************************************** 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 -- -11.17942 -11.17872 -11.17844 -11.17784 -11.17607 Alpha occ. eigenvalues -- -11.17518 -1.10733 -1.01632 -0.92321 -0.87959 Alpha occ. eigenvalues -- -0.82357 -0.71104 -0.66386 -0.60781 -0.60270 Alpha occ. eigenvalues -- -0.56730 -0.54212 -0.53042 -0.51129 -0.48611 Alpha occ. eigenvalues -- -0.44135 -0.26488 -0.25589 Alpha virt. eigenvalues -- 0.09185 0.11154 0.23685 0.29145 0.30322 Alpha virt. eigenvalues -- 0.31721 0.34700 0.34805 0.35477 0.35753 Alpha virt. eigenvalues -- 0.36843 0.39196 0.48876 0.50399 0.54094 Alpha virt. eigenvalues -- 0.58054 0.62203 0.83066 0.86546 0.94728 Alpha virt. eigenvalues -- 0.97299 0.97979 1.02512 1.02831 1.03918 Alpha virt. eigenvalues -- 1.05737 1.06035 1.10861 1.15322 1.21286 Alpha virt. eigenvalues -- 1.21459 1.25352 1.27501 1.30795 1.30976 Alpha virt. eigenvalues -- 1.34689 1.34785 1.35682 1.35968 1.37083 Alpha virt. eigenvalues -- 1.43207 1.45366 1.59719 1.62153 1.66974 Alpha virt. eigenvalues -- 1.77083 1.82179 2.05622 2.10621 2.31159 Alpha virt. eigenvalues -- 2.94655 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270255 0.493877 -0.071046 -0.003574 -0.054535 -0.003067 2 C 0.493877 5.839887 0.432572 -0.053098 -0.490364 -0.054157 3 C -0.071046 0.432572 5.246940 0.075347 -0.052459 -0.003576 4 C -0.003574 -0.053098 0.075347 5.249441 0.432085 -0.071008 5 C -0.054535 -0.490364 -0.052459 0.432085 5.839738 0.494147 6 C -0.003067 -0.054157 -0.003576 -0.071008 0.494147 5.268286 7 H 0.389254 -0.047012 0.001765 -0.000026 0.000815 -0.000605 8 H -0.045478 0.422152 -0.044887 0.002765 -0.051730 0.001725 9 H 0.001499 -0.051762 0.002920 -0.045016 0.422211 -0.045319 10 H -0.000910 0.000971 0.000131 0.000601 -0.051686 0.392970 11 H -0.000582 0.000800 -0.000026 0.001755 -0.046831 0.389227 12 H 0.393017 -0.051453 0.000588 0.000127 0.000945 -0.000908 13 H 0.002005 -0.047536 0.387679 -0.001681 0.000545 -0.000011 14 H -0.000207 -0.052939 0.391021 -0.000154 0.001107 0.000102 15 H 0.000098 0.001086 -0.000174 0.391170 -0.052703 -0.000228 16 H -0.000011 0.000559 -0.001650 0.387706 -0.047813 0.002024 7 8 9 10 11 12 1 C 0.389254 -0.045478 0.001499 -0.000910 -0.000582 0.393017 2 C -0.047012 0.422152 -0.051762 0.000971 0.000800 -0.051453 3 C 0.001765 -0.044887 0.002920 0.000131 -0.000026 0.000588 4 C -0.000026 0.002765 -0.045016 0.000601 0.001755 0.000127 5 C 0.000815 -0.051730 0.422211 -0.051686 -0.046831 0.000945 6 C -0.000605 0.001725 -0.045319 0.392970 0.389227 -0.000908 7 H 0.463580 -0.000778 0.000118 0.000004 -0.000055 -0.022417 8 H -0.000778 0.503351 -0.028814 -0.000092 0.000100 0.001970 9 H 0.000118 -0.028814 0.503391 0.001980 -0.000762 -0.000092 10 H 0.000004 -0.000092 0.001980 0.466788 -0.022424 -0.000154 11 H -0.000055 0.000100 -0.000762 -0.022424 0.463186 0.000002 12 H -0.022417 0.001970 -0.000092 -0.000154 0.000002 0.466386 13 H -0.000049 -0.002129 0.000138 0.000001 0.000000 -0.000010 14 H 0.000027 0.002258 -0.000110 -0.000014 0.000001 0.001594 15 H 0.000001 -0.000110 0.002247 0.001593 0.000027 -0.000014 16 H 0.000000 0.000156 -0.002154 -0.000010 -0.000049 0.000001 13 14 15 16 1 C 0.002005 -0.000207 0.000098 -0.000011 2 C -0.047536 -0.052939 0.001086 0.000559 3 C 0.387679 0.391021 -0.000174 -0.001650 4 C -0.001681 -0.000154 0.391170 0.387706 5 C 0.000545 0.001107 -0.052703 -0.047813 6 C -0.000011 0.000102 -0.000228 0.002024 7 H -0.000049 0.000027 0.000001 0.000000 8 H -0.002129 0.002258 -0.000110 0.000156 9 H 0.000138 -0.000110 0.002247 -0.002154 10 H 0.000001 -0.000014 0.001593 -0.000010 11 H 0.000000 0.000001 0.000027 -0.000049 12 H -0.000010 0.001594 -0.000014 0.000001 13 H 0.482744 -0.032588 0.000009 -0.000100 14 H -0.032588 0.486889 -0.000131 0.000010 15 H 0.000009 -0.000131 0.486409 -0.032552 16 H -0.000100 0.000010 -0.032552 0.483180 Mulliken charges: 1 1 C -0.370598 2 C -0.343583 3 C -0.365146 4 C -0.366439 5 C -0.343473 6 C -0.369601 7 H 0.215378 8 H 0.239543 9 H 0.239523 10 H 0.210252 11 H 0.215631 12 H 0.210418 13 H 0.210984 14 H 0.203134 15 H 0.203272 16 H 0.210704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055199 2 C -0.104040 3 C 0.048972 4 C 0.047538 5 C -0.103950 6 C 0.056282 Electronic spatial extent (au): = 607.0853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0031 Y= 0.3717 Z= -0.3810 Tot= 0.5323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6802 YY= -37.1440 ZZ= -37.0620 XY= 0.0534 XZ= -0.0023 YZ= 0.3729 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7181 YY= 1.8181 ZZ= 1.9000 XY= 0.0534 XZ= -0.0023 YZ= 0.3729 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0666 YYY= 3.5645 ZZZ= 0.1559 XYY= 0.0691 XXY= -3.0208 XXZ= 6.5900 XZZ= 0.0095 YZZ= 0.9728 YYZ= -3.3255 XYZ= -0.0483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.7812 YYYY= -336.6833 ZZZZ= -91.5213 XXXY= 0.7724 XXXZ= -0.0367 YYYX= -0.1084 YYYZ= 0.0919 ZZZX= 0.0122 ZZZY= 1.5536 XXYY= -106.5197 XXZZ= -77.7427 YYZZ= -72.6483 XXYZ= -0.0015 YYXZ= -0.0088 ZZXY= -0.0552 N-N= 2.261900589113D+02 E-N=-9.900181778696D+02 KE= 2.308072003108D+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 0.007411767 0.053752631 0.003574787 2 6 -0.130659872 0.016236717 0.095659010 3 6 -0.003770724 -0.020830157 0.017881734 4 6 0.008045042 -0.025439565 0.006827106 5 6 0.100024676 -0.071966556 -0.106333999 6 6 0.024394579 0.047337720 -0.010837200 7 1 0.007816800 0.005971617 -0.017644411 8 1 -0.064500546 0.017421950 0.034809078 9 1 0.041823784 -0.023505407 -0.058128237 10 1 0.005003249 0.006313755 0.012104275 11 1 -0.014009143 0.014458073 0.001663113 12 1 0.013399458 0.003403586 0.004763417 13 1 0.016851131 -0.013442954 -0.011435417 14 1 0.014547845 -0.009037685 -0.005961544 15 1 -0.009619411 -0.000038558 0.015352122 16 1 -0.016758634 -0.000635166 0.017706166 ------------------------------------------------------------------- Cartesian Forces: Max 0.130659872 RMS 0.039491285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108151945 RMS 0.035615875 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 --- 0.00729 0.01763 0.01840 0.01841 0.03174 Eigenvalues --- 0.03229 0.03683 0.03798 0.04855 0.04886 Eigenvalues --- 0.05054 0.05070 0.05181 0.05969 0.07410 Eigenvalues --- 0.07468 0.07731 0.08231 0.08382 0.08820 Eigenvalues --- 0.08836 0.10070 0.10236 0.12571 0.15996 Eigenvalues --- 0.16000 0.17470 0.21944 0.34425 0.34427 Eigenvalues --- 0.34428 0.34428 0.34434 0.34434 0.34435 Eigenvalues --- 0.34435 0.34593 0.34593 0.38136 0.40753 Eigenvalues --- 0.41725 0.428821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D30 D26 D11 1 0.23037 0.22318 0.22233 0.22205 0.22140 D15 D12 D27 D28 D23 1 0.22139 0.21961 0.21402 0.20162 0.20117 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05435 -0.05435 0.01850 0.05054 2 R2 -0.58392 0.58392 -0.00001 0.01763 3 R3 0.00413 -0.00413 0.02343 0.01840 4 R4 0.00302 -0.00302 -0.02353 0.01841 5 R5 -0.05428 0.05428 -0.06769 0.03174 6 R6 0.00000 0.00000 0.00175 0.03229 7 R7 0.58392 -0.58392 0.00312 0.03683 8 R8 -0.00412 0.00412 0.06763 0.03798 9 R9 -0.00302 0.00302 0.00201 0.04855 10 R10 -0.05433 0.05433 -0.00150 0.04886 11 R11 -0.00302 0.00302 0.00021 0.00729 12 R12 -0.00413 0.00413 -0.00047 0.05070 13 R13 0.05427 -0.05427 -0.00611 0.05181 14 R14 0.00000 0.00000 -0.00157 0.05969 15 R15 0.00302 -0.00302 0.00158 0.07410 16 R16 0.00412 -0.00412 -0.01010 0.07468 17 A1 0.11339 -0.11339 -0.01233 0.07731 18 A2 -0.01407 0.01407 -0.00040 0.08231 19 A3 -0.01322 0.01322 0.00118 0.08382 20 A4 0.03357 -0.03357 0.00044 0.08820 21 A5 -0.00462 0.00462 0.00056 0.08836 22 A6 -0.01873 0.01873 -0.00160 0.10070 23 A7 0.00037 -0.00037 -0.08068 0.10236 24 A8 -0.00966 0.00966 -0.00006 0.12571 25 A9 0.00929 -0.00929 0.00083 0.15996 26 A10 -0.11404 0.11404 -0.00040 0.16000 27 A11 0.03639 -0.03639 0.00006 0.17470 28 A12 0.03430 -0.03430 0.06323 0.21944 29 A13 -0.03759 0.03759 0.00151 0.34425 30 A14 0.00391 -0.00391 -0.01000 0.34427 31 A15 0.03144 -0.03144 -0.00043 0.34428 32 A16 -0.11307 0.11307 -0.01003 0.34428 33 A17 0.00194 -0.00194 -0.00107 0.34434 34 A18 -0.03670 0.03670 -0.00917 0.34434 35 A19 0.03436 -0.03436 0.00035 0.34435 36 A20 0.03637 -0.03637 -0.00911 0.34435 37 A21 0.03157 -0.03157 -0.02082 0.34593 38 A22 0.00040 -0.00040 -0.02090 0.34593 39 A23 0.00928 -0.00928 0.00026 0.38136 40 A24 -0.00968 0.00968 0.00046 0.40753 41 A25 0.11436 -0.11436 -0.01925 0.41725 42 A26 -0.00659 0.00659 -0.07157 0.42882 43 A27 0.03437 -0.03437 0.000001000.00000 44 A28 -0.01321 0.01321 0.000001000.00000 45 A29 -0.01391 0.01391 0.000001000.00000 46 A30 -0.01879 0.01879 0.000001000.00000 47 D1 0.05656 -0.05656 0.000001000.00000 48 D2 0.05623 -0.05623 0.000001000.00000 49 D3 0.16577 -0.16577 0.000001000.00000 50 D4 0.16544 -0.16544 0.000001000.00000 51 D5 -0.00131 0.00131 0.000001000.00000 52 D6 -0.00165 0.00165 0.000001000.00000 53 D7 0.00101 -0.00101 0.000001000.00000 54 D8 -0.01472 0.01472 0.000001000.00000 55 D9 -0.00707 0.00707 0.000001000.00000 56 D10 0.00837 -0.00837 0.000001000.00000 57 D11 -0.00737 0.00737 0.000001000.00000 58 D12 0.00028 -0.00028 0.000001000.00000 59 D13 0.01576 -0.01576 0.000001000.00000 60 D14 0.00003 -0.00003 0.000001000.00000 61 D15 0.00768 -0.00768 0.000001000.00000 62 D16 0.05475 -0.05475 0.000001000.00000 63 D17 0.16134 -0.16134 0.000001000.00000 64 D18 0.00242 -0.00242 0.000001000.00000 65 D19 0.05506 -0.05506 0.000001000.00000 66 D20 0.16164 -0.16164 0.000001000.00000 67 D21 0.00273 -0.00273 0.000001000.00000 68 D22 -0.00099 0.00099 0.000001000.00000 69 D23 -0.01775 0.01775 0.000001000.00000 70 D24 -0.00449 0.00449 0.000001000.00000 71 D25 0.00312 -0.00312 0.000001000.00000 72 D26 -0.01363 0.01363 0.000001000.00000 73 D27 -0.00038 0.00038 0.000001000.00000 74 D28 0.01677 -0.01677 0.000001000.00000 75 D29 0.00001 -0.00001 0.000001000.00000 76 D30 0.01327 -0.01327 0.000001000.00000 77 D31 -0.05680 0.05680 0.000001000.00000 78 D32 -0.05703 0.05703 0.000001000.00000 79 D33 -0.00245 0.00245 0.000001000.00000 80 D34 -0.00268 0.00268 0.000001000.00000 81 D35 -0.16134 0.16134 0.000001000.00000 82 D36 -0.16157 0.16157 0.000001000.00000 83 D37 -0.05456 0.05456 0.000001000.00000 84 D38 0.00125 -0.00125 0.000001000.00000 85 D39 -0.16573 0.16573 0.000001000.00000 86 D40 -0.05430 0.05430 0.000001000.00000 87 D41 0.00151 -0.00151 0.000001000.00000 88 D42 -0.16546 0.16546 0.000001000.00000 RFO step: Lambda0=5.658889124D-02 Lambda=-1.21556650D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.110 Iteration 1 RMS(Cart)= 0.03521912 RMS(Int)= 0.00311937 Iteration 2 RMS(Cart)= 0.00438425 RMS(Int)= 0.00024873 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00024872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67534 -0.08757 0.00000 0.00971 0.00972 2.68506 R2 4.69594 0.10815 0.00000 -0.16309 -0.16316 4.53279 R3 2.06615 -0.01550 0.00000 -0.00043 -0.00043 2.06572 R4 2.06603 -0.01438 0.00000 -0.00068 -0.00068 2.06535 R5 2.68683 -0.05784 0.00000 -0.02432 -0.02433 2.66250 R6 2.06340 -0.04172 0.00000 -0.00493 -0.00493 2.05848 R7 4.62312 0.08407 0.00000 0.22967 0.22974 4.85286 R8 2.06613 -0.01283 0.00000 -0.00292 -0.00292 2.06321 R9 2.06602 -0.01147 0.00000 -0.00239 -0.00239 2.06363 R10 2.68708 -0.05688 0.00000 -0.02424 -0.02425 2.66283 R11 2.06603 -0.01155 0.00000 -0.00240 -0.00240 2.06363 R12 2.06615 -0.01278 0.00000 -0.00292 -0.00292 2.06323 R13 2.67487 -0.08836 0.00000 0.00960 0.00961 2.68448 R14 2.06340 -0.04173 0.00000 -0.00493 -0.00493 2.05847 R15 2.06602 -0.01431 0.00000 -0.00067 -0.00067 2.06535 R16 2.06613 -0.01553 0.00000 -0.00044 -0.00044 2.06569 A1 1.40197 0.04077 0.00000 0.04946 0.04935 1.45132 A2 2.12050 -0.00336 0.00000 -0.00579 -0.00689 2.11361 A3 2.09524 -0.00606 0.00000 -0.00559 -0.00580 2.08944 A4 1.73457 0.01441 0.00000 0.01501 0.01533 1.74990 A5 1.86385 -0.05099 0.00000 -0.01322 -0.01322 1.85063 A6 2.02215 0.00744 0.00000 -0.00531 -0.00557 2.01658 A7 2.18801 0.05808 0.00000 0.00803 0.00804 2.19605 A8 2.04811 -0.02937 0.00000 -0.00731 -0.00733 2.04077 A9 2.04706 -0.02877 0.00000 -0.00073 -0.00075 2.04631 A10 1.41262 0.04742 0.00000 -0.02691 -0.02697 1.38565 A11 2.09477 -0.00966 0.00000 0.01054 0.01007 2.10485 A12 2.06674 -0.01292 0.00000 0.00896 0.00849 2.07524 A13 1.89792 0.01023 0.00000 -0.01066 -0.01054 1.88738 A14 2.04690 -0.05508 0.00000 -0.01153 -0.01139 2.03551 A15 1.89846 0.01818 0.00000 0.01404 0.01371 1.91217 A16 1.41644 0.04724 0.00000 -0.02658 -0.02665 1.38979 A17 2.04068 -0.05467 0.00000 -0.01214 -0.01199 2.02868 A18 1.90112 0.01000 0.00000 -0.01041 -0.01030 1.89082 A19 2.06796 -0.01293 0.00000 0.00895 0.00847 2.07643 A20 2.09272 -0.00955 0.00000 0.01057 0.01012 2.10284 A21 1.89867 0.01813 0.00000 0.01409 0.01374 1.91241 A22 2.18792 0.05809 0.00000 0.00804 0.00804 2.19596 A23 2.04712 -0.02797 0.00000 -0.00058 -0.00059 2.04653 A24 2.04814 -0.03018 0.00000 -0.00748 -0.00749 2.04065 A25 1.39810 0.04083 0.00000 0.04978 0.04968 1.44778 A26 1.87037 -0.05128 0.00000 -0.01393 -0.01394 1.85642 A27 1.73169 0.01461 0.00000 0.01533 0.01566 1.74734 A28 2.09390 -0.00602 0.00000 -0.00555 -0.00574 2.08815 A29 2.12203 -0.00339 0.00000 -0.00577 -0.00688 2.11514 A30 2.02211 0.00742 0.00000 -0.00534 -0.00560 2.01651 D1 1.88918 -0.06967 0.00000 -0.00157 -0.00161 1.88757 D2 -1.24913 -0.04623 0.00000 0.00537 0.00533 -1.24380 D3 -2.73356 -0.02784 0.00000 0.04647 0.04630 -2.68726 D4 0.41132 -0.00440 0.00000 0.05341 0.05324 0.46456 D5 0.07607 -0.03351 0.00000 -0.01386 -0.01382 0.06225 D6 -3.06224 -0.01007 0.00000 -0.00692 -0.00688 -3.06912 D7 0.00598 0.00027 0.00000 0.00043 0.00042 0.00640 D8 -2.06191 -0.00549 0.00000 -0.00697 -0.00667 -2.06858 D9 2.11230 -0.00126 0.00000 -0.00284 -0.00226 2.11004 D10 -2.09882 0.00141 0.00000 0.00332 0.00275 -2.09608 D11 2.11647 -0.00435 0.00000 -0.00407 -0.00434 2.11214 D12 0.00750 -0.00012 0.00000 0.00006 0.00007 0.00756 D13 2.07646 0.00566 0.00000 0.00738 0.00707 2.08353 D14 0.00857 -0.00010 0.00000 -0.00002 -0.00001 0.00855 D15 -2.10041 0.00413 0.00000 0.00412 0.00439 -2.09602 D16 -1.90237 0.06729 0.00000 0.03906 0.03897 -1.86340 D17 2.52244 0.02918 0.00000 0.06627 0.06641 2.58885 D18 0.12557 0.02821 0.00000 0.01258 0.01244 0.13802 D19 1.23594 0.04386 0.00000 0.03211 0.03200 1.26794 D20 -0.62244 0.00575 0.00000 0.05932 0.05944 -0.56300 D21 -3.01930 0.00477 0.00000 0.00564 0.00547 -3.01383 D22 0.00604 0.00030 0.00000 -0.00025 -0.00025 0.00579 D23 2.05746 0.00409 0.00000 -0.00433 -0.00427 2.05319 D24 -2.06545 -0.00415 0.00000 -0.00319 -0.00324 -2.06869 D25 2.07851 0.00434 0.00000 0.00278 0.00283 2.08135 D26 -2.15325 0.00813 0.00000 -0.00131 -0.00119 -2.15444 D27 0.00703 -0.00010 0.00000 -0.00017 -0.00016 0.00687 D28 -2.04267 -0.00393 0.00000 0.00405 0.00399 -2.03868 D29 0.00875 -0.00014 0.00000 -0.00003 -0.00003 0.00872 D30 2.16903 -0.00837 0.00000 0.00111 0.00099 2.17002 D31 1.89643 -0.06678 0.00000 -0.03966 -0.03957 1.85686 D32 -1.24201 -0.04336 0.00000 -0.03269 -0.03257 -1.27459 D33 -0.12653 -0.02814 0.00000 -0.01258 -0.01244 -0.13897 D34 3.01821 -0.00472 0.00000 -0.00561 -0.00544 3.01277 D35 -2.52259 -0.02920 0.00000 -0.06627 -0.06641 -2.58900 D36 0.62215 -0.00578 0.00000 -0.05930 -0.05942 0.56273 D37 -1.89544 0.07011 0.00000 0.00234 0.00238 -1.89306 D38 -0.07690 0.03359 0.00000 0.01385 0.01382 -0.06307 D39 2.73321 0.02786 0.00000 -0.04645 -0.04628 2.68693 D40 1.24301 0.04668 0.00000 -0.00462 -0.00458 1.23842 D41 3.06154 0.01016 0.00000 0.00690 0.00686 3.06840 D42 -0.41154 0.00442 0.00000 -0.05341 -0.05324 -0.46478 Item Value Threshold Converged? Maximum Force 0.108152 0.000450 NO RMS Force 0.035616 0.000300 NO Maximum Displacement 0.093092 0.001800 NO RMS Displacement 0.038333 0.001200 NO Predicted change in Energy=-1.748543D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286729 -1.664745 2.169052 2 6 0 -1.641205 -0.401548 2.088394 3 6 0 -2.140713 0.739227 1.429445 4 6 0 -0.276441 0.035881 -0.190592 5 6 0 -0.154315 -0.969915 0.788719 6 6 0 -0.556932 -2.324516 0.643926 7 1 0 -2.087046 -2.349004 2.997819 8 1 0 -0.669429 -0.312360 2.572407 9 1 0 0.279027 -0.683872 1.746301 10 1 0 -1.059692 -2.644010 -0.272406 11 1 0 -0.083238 -3.120936 1.223779 12 1 0 -3.230868 -1.825293 1.642425 13 1 0 -1.909941 1.740252 1.799208 14 1 0 -3.160746 0.719494 1.039998 15 1 0 -0.592148 -0.242526 -1.198236 16 1 0 0.453524 0.845861 -0.246694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420871 0.000000 3 C 2.519409 1.408932 0.000000 4 C 3.535719 2.692156 2.568020 0.000000 5 C 2.633495 2.055004 2.697680 1.409110 0.000000 6 C 2.398647 2.638171 3.537220 2.519239 1.420566 7 H 1.093132 2.195089 3.464080 4.374006 3.243063 8 H 2.146461 1.089299 2.139363 2.812450 1.969584 9 H 2.779196 1.970793 2.825022 2.139659 1.089297 10 H 2.902637 3.307594 3.938426 2.793205 2.179058 11 H 2.805247 3.251137 4.379083 3.464573 2.195728 12 H 1.092937 2.180131 2.794739 3.943674 3.305400 13 H 3.445687 2.177879 1.091802 3.087477 3.383536 14 H 2.779076 2.159832 1.092029 3.209501 3.457726 15 H 4.029012 3.453657 3.204154 1.092028 2.160737 16 H 4.432601 3.375878 3.090449 1.091817 2.176830 6 7 8 9 10 6 C 0.000000 7 H 2.807608 0.000000 8 H 2.789348 2.517644 0.000000 9 H 2.146106 3.152342 1.311503 0.000000 10 H 1.092936 3.440473 3.698899 3.116005 0.000000 11 H 1.093116 2.785380 3.170254 2.518640 1.849187 12 H 2.897613 1.849242 3.116858 3.692289 3.008468 13 H 4.437077 4.264980 2.519906 3.266612 4.923035 14 H 4.025259 3.794941 3.101558 3.781578 4.177319 15 H 2.780194 4.927357 3.772081 3.102261 2.615891 16 H 3.444635 5.214261 3.248050 2.518444 3.803904 11 12 13 14 15 11 H 0.000000 12 H 3.429509 0.000000 13 H 5.224856 3.805594 0.000000 14 H 4.924808 2.616061 1.784058 0.000000 15 H 3.796102 4.187762 3.827879 3.540179 0.000000 16 H 4.264491 4.927330 3.251402 3.838553 1.784221 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 -1.190741 1.269034 0.179328 2 6 0 -1.027322 -0.011584 -0.414125 3 6 0 -1.292775 -1.248158 0.206768 4 6 0 1.275179 -1.264771 0.198831 5 6 0 1.027663 -0.020201 -0.413846 6 6 0 1.207838 1.253548 0.188740 7 1 0 -1.377360 2.155336 -0.432701 8 1 0 -0.654940 -0.037166 -1.437476 9 1 0 0.656557 -0.033277 -1.437895 10 1 0 1.512091 1.317686 1.236511 11 1 0 1.407935 2.142346 -0.415330 12 1 0 -1.496224 1.346185 1.225865 13 1 0 -1.640017 -2.101216 -0.379531 14 1 0 -1.779217 -1.254195 1.184451 15 1 0 1.760814 -1.285667 1.176711 16 1 0 1.611310 -2.117242 -0.394778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2904313 3.6885085 2.2806910 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 225.4639272608 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= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004168 0.000184 -0.000632 Ang= 0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724148. 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) = -231.441256803 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015949531 0.019893813 -0.016076037 2 6 -0.112238183 0.050895113 0.071383672 3 6 -0.015142335 -0.032560025 0.046261352 4 6 0.030052132 -0.049832542 0.006308016 5 6 0.091063621 -0.026586569 -0.106254124 6 6 -0.007354194 0.028879967 0.004968360 7 1 0.005649592 0.008422897 -0.014735991 8 1 -0.052544366 0.012943019 0.027098303 9 1 0.032425286 -0.019664066 -0.047129369 10 1 0.006211067 0.006216708 0.011364745 11 1 -0.010237988 0.014664872 -0.000607040 12 1 0.012567975 0.004088335 0.005824286 13 1 0.018436694 -0.012068252 -0.014451906 14 1 0.013693529 -0.008066337 -0.006245141 15 1 -0.009534588 0.000593748 0.014198150 16 1 -0.018997773 0.002179319 0.018092723 ------------------------------------------------------------------- Cartesian Forces: Max 0.112238183 RMS 0.035236988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088060993 RMS 0.029924938 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 --- -0.15156 0.00716 0.01775 0.01841 0.01967 Eigenvalues --- 0.03211 0.03420 0.03804 0.04741 0.04775 Eigenvalues --- 0.05146 0.05279 0.05519 0.06001 0.07435 Eigenvalues --- 0.07458 0.07821 0.08109 0.08248 0.08659 Eigenvalues --- 0.08716 0.10096 0.11191 0.12450 0.15980 Eigenvalues --- 0.15999 0.17530 0.21904 0.34394 0.34425 Eigenvalues --- 0.34428 0.34428 0.34432 0.34434 0.34435 Eigenvalues --- 0.34435 0.34559 0.34593 0.37418 0.38237 Eigenvalues --- 0.40727 0.427951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D3 1 0.57862 -0.57677 0.17034 -0.17031 -0.17018 D39 D35 D17 D20 D36 1 0.17012 0.16754 -0.16753 -0.16729 0.16722 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05410 -0.05410 -0.02147 -0.15156 2 R2 -0.57862 0.57862 0.00005 0.00716 3 R3 0.00412 -0.00412 0.00003 0.01775 4 R4 0.00302 -0.00302 0.00005 0.01841 5 R5 -0.05375 0.05375 -0.00677 0.01967 6 R6 0.00014 -0.00014 -0.00009 0.03211 7 R7 0.57677 -0.57677 -0.01376 0.03420 8 R8 -0.00402 0.00402 0.00028 0.03804 9 R9 -0.00293 0.00293 -0.00930 0.04741 10 R10 -0.05382 0.05382 0.00584 0.04775 11 R11 -0.00294 0.00294 0.04716 0.05146 12 R12 -0.00403 0.00403 -0.00320 0.05279 13 R13 0.05406 -0.05406 0.04001 0.05519 14 R14 0.00013 -0.00013 0.00315 0.06001 15 R15 0.00302 -0.00302 0.00250 0.07435 16 R16 0.00411 -0.00411 0.00052 0.07458 17 A1 0.11157 -0.11157 -0.00403 0.07821 18 A2 -0.01988 0.01988 -0.00033 0.08109 19 A3 -0.01581 0.01581 -0.00323 0.08248 20 A4 0.04025 -0.04025 0.00228 0.08659 21 A5 0.00246 -0.00246 0.00038 0.08716 22 A6 -0.02304 0.02304 -0.00012 0.10096 23 A7 -0.00032 0.00032 -0.08215 0.11191 24 A8 -0.00919 0.00919 -0.00017 0.12450 25 A9 0.00951 -0.00951 0.00031 0.15980 26 A10 -0.11324 0.11324 -0.00039 0.15999 27 A11 0.03367 -0.03367 0.00009 0.17530 28 A12 0.03238 -0.03238 0.05382 0.21904 29 A13 -0.04224 0.04224 -0.00996 0.34394 30 A14 -0.00154 0.00154 0.00030 0.34425 31 A15 0.03480 -0.03480 0.00024 0.34428 32 A16 -0.11235 0.11235 0.00002 0.34428 33 A17 -0.00346 0.00346 -0.00092 0.34432 34 A18 -0.04140 0.04140 -0.00234 0.34434 35 A19 0.03237 -0.03237 -0.00009 0.34435 36 A20 0.03378 -0.03378 -0.00134 0.34435 37 A21 0.03491 -0.03491 -0.02844 0.34559 38 A22 -0.00031 0.00031 -0.00061 0.34593 39 A23 0.00950 -0.00950 -0.01969 0.37418 40 A24 -0.00919 0.00919 -0.00073 0.38237 41 A25 0.11259 -0.11259 0.00036 0.40727 42 A26 0.00046 -0.00046 -0.06629 0.42795 43 A27 0.04107 -0.04107 0.000001000.00000 44 A28 -0.01569 0.01569 0.000001000.00000 45 A29 -0.01983 0.01983 0.000001000.00000 46 A30 -0.02309 0.02309 0.000001000.00000 47 D1 0.05630 -0.05630 0.000001000.00000 48 D2 0.05643 -0.05643 0.000001000.00000 49 D3 0.17018 -0.17018 0.000001000.00000 50 D4 0.17031 -0.17031 0.000001000.00000 51 D5 -0.00847 0.00847 0.000001000.00000 52 D6 -0.00833 0.00833 0.000001000.00000 53 D7 0.00095 -0.00095 0.000001000.00000 54 D8 -0.01278 0.01278 0.000001000.00000 55 D9 -0.00567 0.00567 0.000001000.00000 56 D10 0.00693 -0.00693 0.000001000.00000 57 D11 -0.00680 0.00680 0.000001000.00000 58 D12 0.00030 -0.00030 0.000001000.00000 59 D13 0.01379 -0.01379 0.000001000.00000 60 D14 0.00006 -0.00006 0.000001000.00000 61 D15 0.00716 -0.00716 0.000001000.00000 62 D16 0.05356 -0.05356 0.000001000.00000 63 D17 0.16753 -0.16753 0.000001000.00000 64 D18 -0.00573 0.00573 0.000001000.00000 65 D19 0.05332 -0.05332 0.000001000.00000 66 D20 0.16729 -0.16729 0.000001000.00000 67 D21 -0.00596 0.00596 0.000001000.00000 68 D22 -0.00099 0.00099 0.000001000.00000 69 D23 -0.01672 0.01672 0.000001000.00000 70 D24 -0.00649 0.00649 0.000001000.00000 71 D25 0.00519 -0.00519 0.000001000.00000 72 D26 -0.01055 0.01055 0.000001000.00000 73 D27 -0.00032 0.00032 0.000001000.00000 74 D28 0.01575 -0.01575 0.000001000.00000 75 D29 0.00002 -0.00002 0.000001000.00000 76 D30 0.01024 -0.01024 0.000001000.00000 77 D31 -0.05556 0.05556 0.000001000.00000 78 D32 -0.05524 0.05524 0.000001000.00000 79 D33 0.00575 -0.00575 0.000001000.00000 80 D34 0.00607 -0.00607 0.000001000.00000 81 D35 -0.16754 0.16754 0.000001000.00000 82 D36 -0.16722 0.16722 0.000001000.00000 83 D37 -0.05429 0.05429 0.000001000.00000 84 D38 0.00846 -0.00846 0.000001000.00000 85 D39 -0.17012 0.17012 0.000001000.00000 86 D40 -0.05452 0.05452 0.000001000.00000 87 D41 0.00824 -0.00824 0.000001000.00000 88 D42 -0.17034 0.17034 0.000001000.00000 RFO step: Lambda0=2.982250219D-03 Lambda=-8.59506812D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.07123410 RMS(Int)= 0.00251278 Iteration 2 RMS(Cart)= 0.00329602 RMS(Int)= 0.00048222 Iteration 3 RMS(Cart)= 0.00000807 RMS(Int)= 0.00048218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68506 -0.05382 0.00000 -0.03301 -0.03301 2.65205 R2 4.53279 0.06885 0.00000 0.20625 0.20626 4.73904 R3 2.06572 -0.01541 0.00000 -0.01081 -0.01081 2.05491 R4 2.06535 -0.01426 0.00000 -0.00992 -0.00992 2.05543 R5 2.66250 -0.07699 0.00000 -0.04101 -0.04102 2.62148 R6 2.05848 -0.03378 0.00000 -0.02200 -0.02200 2.03648 R7 4.85286 0.08806 0.00000 0.09874 0.09873 4.95159 R8 2.06321 -0.01206 0.00000 -0.00768 -0.00768 2.05552 R9 2.06363 -0.01042 0.00000 -0.00665 -0.00665 2.05698 R10 2.66283 -0.07627 0.00000 -0.04058 -0.04058 2.62226 R11 2.06363 -0.01050 0.00000 -0.00670 -0.00670 2.05693 R12 2.06323 -0.01201 0.00000 -0.00765 -0.00765 2.05558 R13 2.68448 -0.05441 0.00000 -0.03331 -0.03332 2.65116 R14 2.05847 -0.03369 0.00000 -0.02193 -0.02193 2.03654 R15 2.06535 -0.01420 0.00000 -0.00988 -0.00988 2.05547 R16 2.06569 -0.01544 0.00000 -0.01083 -0.01083 2.05486 A1 1.45132 0.03861 0.00000 0.04316 0.04228 1.49360 A2 2.11361 -0.00463 0.00000 -0.00394 -0.00437 2.10924 A3 2.08944 -0.00580 0.00000 -0.00594 -0.00517 2.08428 A4 1.74990 0.01055 0.00000 0.00921 0.00970 1.75960 A5 1.85063 -0.04215 0.00000 -0.05091 -0.05076 1.79987 A6 2.01658 0.00711 0.00000 0.00863 0.00841 2.02499 A7 2.19605 0.04427 0.00000 0.03187 0.03190 2.22796 A8 2.04077 -0.02087 0.00000 -0.01315 -0.01346 2.02732 A9 2.04631 -0.02358 0.00000 -0.01904 -0.01935 2.02696 A10 1.38565 0.03298 0.00000 0.06323 0.06254 1.44819 A11 2.10485 -0.00559 0.00000 -0.00965 -0.01056 2.09428 A12 2.07524 -0.00863 0.00000 -0.01292 -0.01141 2.06383 A13 1.88738 0.00821 0.00000 0.01217 0.01261 1.90000 A14 2.03551 -0.04619 0.00000 -0.06380 -0.06383 1.97168 A15 1.91217 0.01546 0.00000 0.01346 0.01299 1.92516 A16 1.38979 0.03283 0.00000 0.06312 0.06243 1.45222 A17 2.02868 -0.04596 0.00000 -0.06345 -0.06348 1.96520 A18 1.89082 0.00809 0.00000 0.01192 0.01236 1.90318 A19 2.07643 -0.00857 0.00000 -0.01297 -0.01148 2.06496 A20 2.10284 -0.00555 0.00000 -0.00955 -0.01047 2.09237 A21 1.91241 0.01543 0.00000 0.01345 0.01299 1.92540 A22 2.19596 0.04423 0.00000 0.03187 0.03190 2.22787 A23 2.04653 -0.02298 0.00000 -0.01844 -0.01875 2.02779 A24 2.04065 -0.02142 0.00000 -0.01375 -0.01406 2.02658 A25 1.44778 0.03881 0.00000 0.04319 0.04230 1.49008 A26 1.85642 -0.04256 0.00000 -0.05112 -0.05096 1.80546 A27 1.74734 0.01075 0.00000 0.00938 0.00987 1.75722 A28 2.08815 -0.00577 0.00000 -0.00579 -0.00502 2.08314 A29 2.11514 -0.00469 0.00000 -0.00411 -0.00454 2.11060 A30 2.01651 0.00712 0.00000 0.00863 0.00841 2.02492 D1 1.88757 -0.05685 0.00000 -0.10397 -0.10426 1.78331 D2 -1.24380 -0.03545 0.00000 -0.06556 -0.06558 -1.30938 D3 -2.68726 -0.02147 0.00000 -0.06750 -0.06788 -2.75514 D4 0.46456 -0.00008 0.00000 -0.02908 -0.02920 0.43536 D5 0.06225 -0.02973 0.00000 -0.06931 -0.06936 -0.00711 D6 -3.06912 -0.00834 0.00000 -0.03089 -0.03067 -3.09979 D7 0.00640 0.00022 0.00000 0.00024 0.00022 0.00662 D8 -2.06858 -0.00325 0.00000 -0.00420 -0.00350 -2.07208 D9 2.11004 0.00025 0.00000 0.00150 0.00196 2.11200 D10 -2.09608 -0.00011 0.00000 -0.00148 -0.00196 -2.09803 D11 2.11214 -0.00358 0.00000 -0.00591 -0.00567 2.10646 D12 0.00756 -0.00008 0.00000 -0.00021 -0.00021 0.00735 D13 2.08353 0.00336 0.00000 0.00424 0.00352 2.08705 D14 0.00855 -0.00011 0.00000 -0.00020 -0.00020 0.00836 D15 -2.09602 0.00339 0.00000 0.00550 0.00526 -2.09076 D16 -1.86340 0.05897 0.00000 0.09439 0.09453 -1.76887 D17 2.58885 0.03069 0.00000 0.04436 0.04476 2.63361 D18 0.13802 0.02295 0.00000 0.05381 0.05385 0.19187 D19 1.26794 0.03753 0.00000 0.05591 0.05588 1.32382 D20 -0.56300 0.00925 0.00000 0.00587 0.00611 -0.55688 D21 -3.01383 0.00152 0.00000 0.01533 0.01520 -2.99863 D22 0.00579 0.00018 0.00000 0.00045 0.00042 0.00621 D23 2.05319 0.00350 0.00000 0.01194 0.01059 2.06378 D24 -2.06869 -0.00287 0.00000 -0.00670 -0.00765 -2.07634 D25 2.08135 0.00296 0.00000 0.00701 0.00794 2.08929 D26 -2.15444 0.00628 0.00000 0.01850 0.01811 -2.13632 D27 0.00687 -0.00009 0.00000 -0.00013 -0.00013 0.00674 D28 -2.03868 -0.00343 0.00000 -0.01168 -0.01035 -2.04903 D29 0.00872 -0.00011 0.00000 -0.00019 -0.00018 0.00854 D30 2.17002 -0.00648 0.00000 -0.01882 -0.01841 2.15161 D31 1.85686 -0.05868 0.00000 -0.09389 -0.09406 1.76281 D32 -1.27459 -0.03720 0.00000 -0.05531 -0.05531 -1.32989 D33 -0.13897 -0.02291 0.00000 -0.05379 -0.05383 -0.19280 D34 3.01277 -0.00143 0.00000 -0.01520 -0.01508 2.99769 D35 -2.58900 -0.03073 0.00000 -0.04441 -0.04482 -2.63383 D36 0.56273 -0.00925 0.00000 -0.00583 -0.00607 0.55666 D37 -1.89306 0.05733 0.00000 0.10435 0.10461 -1.78845 D38 -0.06307 0.02980 0.00000 0.06940 0.06944 0.00636 D39 2.68693 0.02148 0.00000 0.06753 0.06791 2.75483 D40 1.23842 0.03591 0.00000 0.06585 0.06585 1.30428 D41 3.06840 0.00838 0.00000 0.03090 0.03068 3.09909 D42 -0.46478 0.00006 0.00000 0.02903 0.02915 -0.43563 Item Value Threshold Converged? Maximum Force 0.088061 0.000450 NO RMS Force 0.029925 0.000300 NO Maximum Displacement 0.285989 0.001800 NO RMS Displacement 0.072365 0.001200 NO Predicted change in Energy=-9.932735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322205 -1.642463 2.205081 2 6 0 -1.726472 -0.372535 2.161153 3 6 0 -2.155400 0.740673 1.453208 4 6 0 -0.253551 0.022736 -0.200071 5 6 0 -0.072243 -1.004700 0.714829 6 6 0 -0.513421 -2.332403 0.610933 7 1 0 -2.132071 -2.319187 3.034755 8 1 0 -0.804986 -0.260877 2.708642 9 1 0 0.430366 -0.742178 1.631280 10 1 0 -1.062349 -2.644113 -0.274856 11 1 0 -0.035428 -3.126305 1.179837 12 1 0 -3.233003 -1.825212 1.639295 13 1 0 -1.938587 1.739130 1.826362 14 1 0 -3.144770 0.713351 1.000162 15 1 0 -0.631929 -0.227792 -1.189442 16 1 0 0.479160 0.823866 -0.267624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403405 0.000000 3 C 2.504491 1.387226 0.000000 4 C 3.582872 2.810892 2.620266 0.000000 5 C 2.773071 2.286473 2.816216 1.387638 0.000000 6 C 2.507793 2.777725 3.584595 2.504384 1.402935 7 H 1.087413 2.171900 3.444500 4.413336 3.369395 8 H 2.112890 1.077658 2.098293 2.974075 2.250660 9 H 2.952356 2.251522 2.986091 2.099210 1.077690 10 H 2.956455 3.396360 3.954458 2.787800 2.155797 11 H 2.912432 3.377256 4.418431 3.445022 2.172278 12 H 1.087687 2.156906 2.789198 3.959206 3.393859 13 H 3.424290 2.148536 1.087735 3.145121 3.499621 14 H 2.770975 2.130403 1.088509 3.205723 3.531790 15 H 4.047359 3.527813 3.200389 1.088481 2.131452 16 H 4.477130 3.492154 3.147870 1.087767 2.147769 6 7 8 9 10 6 C 0.000000 7 H 2.914638 0.000000 8 H 2.962534 2.470656 0.000000 9 H 2.112026 3.320057 1.708348 0.000000 10 H 1.087708 3.493337 3.827179 3.078783 0.000000 11 H 1.087386 2.913429 3.337684 2.470794 1.844778 12 H 2.951423 1.844823 3.079920 3.820117 3.007708 13 H 4.481713 4.238819 2.462417 3.436115 4.939203 14 H 4.043775 3.789646 3.056569 3.911326 4.151471 15 H 2.772144 4.946534 3.902064 3.057702 2.619224 16 H 3.423319 5.253857 3.418165 2.461851 3.795152 11 12 13 14 15 11 H 0.000000 12 H 3.482589 0.000000 13 H 5.264263 3.796715 0.000000 14 H 4.944011 2.619271 1.785975 0.000000 15 H 3.790867 4.161622 3.830302 3.463306 0.000000 16 H 4.238371 4.943087 3.326858 3.840881 1.786127 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 -1.248292 1.258721 0.178179 2 6 0 -1.143083 -0.011135 -0.409988 3 6 0 -1.315900 -1.244757 0.200510 4 6 0 1.304333 -1.255413 0.192541 5 6 0 1.143385 -0.015699 -0.409742 6 6 0 1.259464 1.248563 0.187245 7 1 0 -1.446624 2.139372 -0.428108 8 1 0 -0.853519 -0.031472 -1.447816 9 1 0 0.854818 -0.025320 -1.448035 10 1 0 1.508842 1.318522 1.243666 11 1 0 1.466749 2.132376 -0.411350 12 1 0 -1.498775 1.339627 1.233535 13 1 0 -1.672766 -2.093128 -0.379216 14 1 0 -1.737720 -1.268551 1.203681 15 1 0 1.725503 -1.291284 1.195596 16 1 0 1.654046 -2.101821 -0.394427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3271627 3.3950349 2.1747875 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 222.6434072525 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= 8.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000819 -0.000054 -0.001167 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724043. 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) = -231.510953260 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012767510 0.018929574 -0.016608000 2 6 -0.057254462 0.016038959 0.040100290 3 6 -0.017146191 -0.017918700 0.022629856 4 6 0.014353896 -0.030019071 -0.005073646 5 6 0.045855016 -0.022908844 -0.050216211 6 6 -0.008181759 0.026824803 0.002119688 7 1 0.006204514 0.004863668 -0.012834766 8 1 -0.016790730 0.004254476 0.011710992 9 1 0.013212283 -0.007100651 -0.014585192 10 1 0.004659488 0.002978806 0.008347811 11 1 -0.009985493 0.011164649 0.001517923 12 1 0.008591813 0.001714329 0.004920489 13 1 0.017229844 -0.009404633 -0.012788311 14 1 0.011746111 -0.005241751 -0.006921762 15 1 -0.008902111 0.002455133 0.011269027 16 1 -0.016359728 0.003369254 0.016411814 ------------------------------------------------------------------- Cartesian Forces: Max 0.057254462 RMS 0.018925999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037070837 RMS 0.013496011 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 LST/QST climbing along tangent vector Eigenvalues --- -0.17437 0.00658 0.01802 0.01847 0.01988 Eigenvalues --- 0.02497 0.03150 0.04198 0.04775 0.05188 Eigenvalues --- 0.05480 0.05586 0.05939 0.06784 0.07366 Eigenvalues --- 0.07713 0.07931 0.07949 0.08256 0.08310 Eigenvalues --- 0.08403 0.10200 0.12183 0.15326 0.15970 Eigenvalues --- 0.15986 0.17750 0.31904 0.34340 0.34425 Eigenvalues --- 0.34428 0.34428 0.34432 0.34434 0.34435 Eigenvalues --- 0.34435 0.34593 0.36783 0.38515 0.39789 Eigenvalues --- 0.40875 0.521511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D42 1 0.58214 -0.57874 -0.16884 0.16877 0.16838 D4 D20 D35 D17 D36 1 -0.16836 -0.16463 0.16462 -0.16459 0.16457 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05431 -0.05431 -0.01012 -0.17437 2 R2 -0.58214 0.58214 -0.00006 0.00658 3 R3 0.00420 -0.00420 0.00003 0.01802 4 R4 0.00309 -0.00309 0.00007 0.01847 5 R5 -0.05354 0.05354 -0.00235 0.01988 6 R6 0.00025 -0.00025 -0.01991 0.02497 7 R7 0.57874 -0.57874 0.00002 0.03150 8 R8 -0.00399 0.00399 0.00006 0.04198 9 R9 -0.00291 0.00291 0.01071 0.04775 10 R10 -0.05363 0.05363 0.00042 0.05188 11 R11 -0.00291 0.00291 -0.00020 0.05480 12 R12 -0.00400 0.00400 0.00332 0.05586 13 R13 0.05425 -0.05425 0.00226 0.05939 14 R14 0.00024 -0.00024 0.00143 0.06784 15 R15 0.00309 -0.00309 0.00006 0.07366 16 R16 0.00419 -0.00419 0.00366 0.07713 17 A1 0.11165 -0.11165 0.00058 0.07931 18 A2 -0.02296 0.02296 -0.00058 0.07949 19 A3 -0.01378 0.01378 0.00393 0.08256 20 A4 0.04045 -0.04045 0.00023 0.08310 21 A5 0.00051 -0.00051 0.01128 0.08403 22 A6 -0.02179 0.02179 0.00002 0.10200 23 A7 -0.00046 0.00046 -0.00002 0.12183 24 A8 -0.00900 0.00900 -0.01927 0.15326 25 A9 0.00947 -0.00947 0.00067 0.15970 26 A10 -0.11368 0.11368 0.00120 0.15986 27 A11 0.03853 -0.03853 0.00007 0.17750 28 A12 0.03022 -0.03022 0.00628 0.31904 29 A13 -0.04319 0.04319 -0.01266 0.34340 30 A14 0.00084 -0.00084 -0.00024 0.34425 31 A15 0.03352 -0.03352 0.00010 0.34428 32 A16 -0.11276 0.11276 -0.00009 0.34428 33 A17 -0.00114 0.00114 -0.00010 0.34432 34 A18 -0.04229 0.04229 -0.00079 0.34434 35 A19 0.03027 -0.03027 -0.00003 0.34435 36 A20 0.03857 -0.03857 -0.00021 0.34435 37 A21 0.03361 -0.03361 -0.00005 0.34593 38 A22 -0.00059 0.00059 0.00359 0.36783 39 A23 0.00953 -0.00953 -0.00009 0.38515 40 A24 -0.00893 0.00893 -0.00951 0.39789 41 A25 0.11266 -0.11266 -0.00076 0.40875 42 A26 -0.00152 0.00152 -0.05111 0.52151 43 A27 0.04133 -0.04133 0.000001000.00000 44 A28 -0.01363 0.01363 0.000001000.00000 45 A29 -0.02295 0.02295 0.000001000.00000 46 A30 -0.02184 0.02184 0.000001000.00000 47 D1 0.05612 -0.05612 0.000001000.00000 48 D2 0.05564 -0.05564 0.000001000.00000 49 D3 0.16884 -0.16884 0.000001000.00000 50 D4 0.16836 -0.16836 0.000001000.00000 51 D5 -0.00641 0.00641 0.000001000.00000 52 D6 -0.00689 0.00689 0.000001000.00000 53 D7 0.00088 -0.00088 0.000001000.00000 54 D8 -0.01078 0.01078 0.000001000.00000 55 D9 -0.00245 0.00245 0.000001000.00000 56 D10 0.00365 -0.00365 0.000001000.00000 57 D11 -0.00801 0.00801 0.000001000.00000 58 D12 0.00032 -0.00032 0.000001000.00000 59 D13 0.01174 -0.01174 0.000001000.00000 60 D14 0.00008 -0.00008 0.000001000.00000 61 D15 0.00841 -0.00841 0.000001000.00000 62 D16 0.05239 -0.05239 0.000001000.00000 63 D17 0.16459 -0.16459 0.000001000.00000 64 D18 -0.00429 0.00429 0.000001000.00000 65 D19 0.05243 -0.05243 0.000001000.00000 66 D20 0.16463 -0.16463 0.000001000.00000 67 D21 -0.00425 0.00425 0.000001000.00000 68 D22 -0.00090 0.00090 0.000001000.00000 69 D23 -0.01410 0.01410 0.000001000.00000 70 D24 -0.00225 0.00225 0.000001000.00000 71 D25 0.00099 -0.00099 0.000001000.00000 72 D26 -0.01221 0.01221 0.000001000.00000 73 D27 -0.00035 0.00035 0.000001000.00000 74 D28 0.01318 -0.01318 0.000001000.00000 75 D29 -0.00001 0.00001 0.000001000.00000 76 D30 0.01184 -0.01184 0.000001000.00000 77 D31 -0.05440 0.05440 0.000001000.00000 78 D32 -0.05434 0.05434 0.000001000.00000 79 D33 0.00428 -0.00428 0.000001000.00000 80 D34 0.00434 -0.00434 0.000001000.00000 81 D35 -0.16462 0.16462 0.000001000.00000 82 D36 -0.16457 0.16457 0.000001000.00000 83 D37 -0.05412 0.05412 0.000001000.00000 84 D38 0.00642 -0.00642 0.000001000.00000 85 D39 -0.16877 0.16877 0.000001000.00000 86 D40 -0.05374 0.05374 0.000001000.00000 87 D41 0.00681 -0.00681 0.000001000.00000 88 D42 -0.16838 0.16838 0.000001000.00000 RFO step: Lambda0=5.850399813D-04 Lambda=-2.01478147D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06547368 RMS(Int)= 0.00385288 Iteration 2 RMS(Cart)= 0.00395312 RMS(Int)= 0.00154660 Iteration 3 RMS(Cart)= 0.00002449 RMS(Int)= 0.00154651 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00154651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65205 -0.03707 0.00000 -0.03296 -0.03294 2.61911 R2 4.73904 0.01988 0.00000 0.00081 0.00072 4.73976 R3 2.05491 -0.01173 0.00000 -0.01889 -0.01889 2.03602 R4 2.05543 -0.01004 0.00000 -0.01514 -0.01514 2.04029 R5 2.62148 -0.03471 0.00000 -0.02669 -0.02671 2.59477 R6 2.03648 -0.00797 0.00000 0.01230 0.01230 2.04878 R7 4.95159 0.02796 0.00000 -0.09525 -0.09516 4.85643 R8 2.05552 -0.00959 0.00000 -0.01503 -0.01503 2.04049 R9 2.05698 -0.00766 0.00000 -0.01111 -0.01111 2.04587 R10 2.62226 -0.03469 0.00000 -0.02738 -0.02738 2.59487 R11 2.05693 -0.00771 0.00000 -0.01118 -0.01118 2.04575 R12 2.05558 -0.00956 0.00000 -0.01500 -0.01500 2.04058 R13 2.65116 -0.03702 0.00000 -0.03215 -0.03217 2.61900 R14 2.03654 -0.00797 0.00000 0.01226 0.01226 2.04880 R15 2.05547 -0.01000 0.00000 -0.01509 -0.01509 2.04037 R16 2.05486 -0.01175 0.00000 -0.01889 -0.01889 2.03597 A1 1.49360 0.01434 0.00000 0.03487 0.03896 1.53256 A2 2.10924 -0.00231 0.00000 -0.00072 -0.00067 2.10856 A3 2.08428 -0.00099 0.00000 0.00545 0.00507 2.08935 A4 1.75960 0.00246 0.00000 -0.05146 -0.05330 1.70630 A5 1.79987 -0.01759 0.00000 -0.02073 -0.02222 1.77765 A6 2.02499 0.00335 0.00000 0.00941 0.00863 2.03361 A7 2.22796 0.00498 0.00000 -0.06330 -0.06505 2.16291 A8 2.02732 -0.00333 0.00000 0.02670 0.02566 2.05298 A9 2.02696 -0.00215 0.00000 0.03279 0.03159 2.05855 A10 1.44819 0.01274 0.00000 0.05466 0.05872 1.50691 A11 2.09428 -0.00184 0.00000 0.00958 0.00983 2.10411 A12 2.06383 -0.00143 0.00000 0.01789 0.01829 2.08212 A13 1.90000 -0.00158 0.00000 -0.06857 -0.07199 1.82800 A14 1.97168 -0.02311 0.00000 -0.07418 -0.07587 1.89580 A15 1.92516 0.01016 0.00000 0.03127 0.02643 1.95159 A16 1.45222 0.01254 0.00000 0.05359 0.05767 1.50989 A17 1.96520 -0.02293 0.00000 -0.07325 -0.07495 1.89025 A18 1.90318 -0.00160 0.00000 -0.06877 -0.07213 1.83105 A19 2.06496 -0.00135 0.00000 0.01775 0.01810 2.08306 A20 2.09237 -0.00181 0.00000 0.00983 0.01002 2.10240 A21 1.92540 0.01010 0.00000 0.03134 0.02658 1.95198 A22 2.22787 0.00497 0.00000 -0.06312 -0.06487 2.16299 A23 2.02779 -0.00214 0.00000 0.03144 0.03024 2.05803 A24 2.02658 -0.00333 0.00000 0.02787 0.02681 2.05339 A25 1.49008 0.01455 0.00000 0.03590 0.03992 1.53000 A26 1.80546 -0.01782 0.00000 -0.02154 -0.02299 1.78247 A27 1.75722 0.00250 0.00000 -0.05142 -0.05328 1.70394 A28 2.08314 -0.00104 0.00000 0.00565 0.00527 2.08841 A29 2.11060 -0.00229 0.00000 -0.00091 -0.00081 2.10979 A30 2.02492 0.00337 0.00000 0.00931 0.00849 2.03341 D1 1.78331 -0.02660 0.00000 -0.11382 -0.11294 1.67037 D2 -1.30938 -0.01351 0.00000 -0.01673 -0.01693 -1.32630 D3 -2.75514 -0.01529 0.00000 -0.15312 -0.15189 -2.90703 D4 0.43536 -0.00220 0.00000 -0.05603 -0.05587 0.37949 D5 -0.00711 -0.01438 0.00000 -0.10981 -0.10982 -0.11693 D6 -3.09979 -0.00129 0.00000 -0.01272 -0.01381 -3.11360 D7 0.00662 0.00000 0.00000 -0.00069 -0.00070 0.00592 D8 -2.07208 -0.00154 0.00000 -0.01383 -0.01380 -2.08588 D9 2.11200 0.00021 0.00000 0.00363 0.00319 2.11518 D10 -2.09803 -0.00023 0.00000 -0.00491 -0.00450 -2.10253 D11 2.10646 -0.00177 0.00000 -0.01806 -0.01760 2.08886 D12 0.00735 -0.00003 0.00000 -0.00059 -0.00061 0.00673 D13 2.08705 0.00146 0.00000 0.01186 0.01184 2.09888 D14 0.00836 -0.00008 0.00000 -0.00129 -0.00127 0.00708 D15 -2.09076 0.00166 0.00000 0.01618 0.01572 -2.07504 D16 -1.76887 0.02759 0.00000 0.10730 0.10545 -1.66342 D17 2.63361 0.02230 0.00000 0.15506 0.15416 2.78777 D18 0.19187 0.00791 0.00000 0.05339 0.05287 0.24474 D19 1.32382 0.01447 0.00000 0.01008 0.00900 1.33282 D20 -0.55688 0.00918 0.00000 0.05785 0.05771 -0.49918 D21 -2.99863 -0.00521 0.00000 -0.04383 -0.04358 -3.04221 D22 0.00621 0.00000 0.00000 -0.00034 -0.00036 0.00584 D23 2.06378 0.00169 0.00000 0.03454 0.03306 2.09684 D24 -2.07634 -0.00212 0.00000 -0.02445 -0.02300 -2.09934 D25 2.08929 0.00209 0.00000 0.02396 0.02246 2.11175 D26 -2.13632 0.00378 0.00000 0.05884 0.05588 -2.08044 D27 0.00674 -0.00003 0.00000 -0.00015 -0.00018 0.00656 D28 -2.04903 -0.00178 0.00000 -0.03624 -0.03474 -2.08378 D29 0.00854 -0.00009 0.00000 -0.00136 -0.00132 0.00722 D30 2.15161 -0.00389 0.00000 -0.06035 -0.05738 2.09423 D31 1.76281 -0.02749 0.00000 -0.10679 -0.10497 1.65784 D32 -1.32989 -0.01435 0.00000 -0.00937 -0.00837 -1.33826 D33 -0.19280 -0.00792 0.00000 -0.05348 -0.05294 -0.24574 D34 2.99769 0.00522 0.00000 0.04394 0.04365 3.04134 D35 -2.63383 -0.02237 0.00000 -0.15530 -0.15437 -2.78819 D36 0.55666 -0.00923 0.00000 -0.05788 -0.05777 0.49889 D37 -1.78845 0.02677 0.00000 0.11419 0.11330 -1.67515 D38 0.00636 0.01438 0.00000 0.10976 0.10979 0.11615 D39 2.75483 0.01526 0.00000 0.15284 0.15164 2.90647 D40 1.30428 0.01366 0.00000 0.01692 0.01703 1.32131 D41 3.09909 0.00128 0.00000 0.01249 0.01352 3.11261 D42 -0.43563 0.00215 0.00000 0.05556 0.05537 -0.38025 Item Value Threshold Converged? Maximum Force 0.037071 0.000450 NO RMS Force 0.013496 0.000300 NO Maximum Displacement 0.200810 0.001800 NO RMS Displacement 0.067157 0.001200 NO Predicted change in Energy=-3.132383D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320032 -1.614022 2.196122 2 6 0 -1.736553 -0.357352 2.231600 3 6 0 -2.139597 0.697052 1.449822 4 6 0 -0.274986 -0.006800 -0.172603 5 6 0 -0.001260 -1.019322 0.713630 6 6 0 -0.510308 -2.303544 0.602261 7 1 0 -2.118039 -2.338253 2.967815 8 1 0 -0.829934 -0.240281 2.814485 9 1 0 0.536630 -0.768220 1.620861 10 1 0 -1.074589 -2.580289 -0.275688 11 1 0 -0.104554 -3.111927 1.187619 12 1 0 -3.209144 -1.774685 1.605052 13 1 0 -1.894061 1.711339 1.727067 14 1 0 -3.088452 0.640037 0.931648 15 1 0 -0.726815 -0.244825 -1.127140 16 1 0 0.374804 0.853082 -0.239006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385975 0.000000 3 C 2.435279 1.373094 0.000000 4 C 3.517986 2.835358 2.569912 0.000000 5 C 2.815697 2.398683 2.839085 1.373148 0.000000 6 C 2.508174 2.818880 3.518028 2.435327 1.385914 7 H 1.077415 2.147444 3.393796 4.323742 3.361798 8 H 2.118945 1.084167 2.110951 3.047159 2.388974 9 H 3.034274 2.389388 3.055890 2.110685 1.084180 10 H 2.931662 3.415573 3.853907 2.696820 2.137148 11 H 2.858170 3.367640 4.326485 3.394269 2.148099 12 H 1.079675 2.137737 2.697687 3.859373 3.414049 13 H 3.385187 2.135145 1.079783 3.030207 3.473653 14 H 2.696320 2.124215 1.082627 3.090851 3.511661 15 H 3.931553 3.509040 3.086068 1.082564 2.124785 16 H 4.390739 3.467978 3.032935 1.079831 2.134206 6 7 8 9 10 6 C 0.000000 7 H 2.860394 0.000000 8 H 3.041899 2.466620 0.000000 9 H 2.119161 3.365495 1.889697 0.000000 10 H 1.079720 3.415799 3.883898 3.078396 0.000000 11 H 1.077387 2.796746 3.379233 2.468153 1.834358 12 H 2.927286 1.834460 3.078598 3.878666 2.956774 13 H 4.393091 4.241323 2.474604 3.473867 4.806312 14 H 3.926830 3.736026 3.069355 3.949610 3.985450 15 H 2.697411 4.804852 3.942976 3.069486 2.510042 16 H 3.384588 5.165519 3.459862 2.472632 3.726946 11 12 13 14 15 11 H 0.000000 12 H 3.406016 0.000000 13 H 5.172739 3.727827 0.000000 14 H 4.800666 2.509765 1.790796 0.000000 15 H 3.737056 3.995911 3.651785 3.255598 0.000000 16 H 4.241030 4.811486 3.122466 3.661962 1.791018 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 -1.252090 1.221469 0.192743 2 6 0 -1.199177 -0.007697 -0.445440 3 6 0 -1.287103 -1.213525 0.205433 4 6 0 1.282795 -1.217907 0.198347 5 6 0 1.199506 -0.007732 -0.445139 6 6 0 1.256068 1.217272 0.200555 7 1 0 -1.394364 2.129508 -0.369438 8 1 0 -0.944343 -0.016498 -1.499195 9 1 0 0.945342 -0.009696 -1.499105 10 1 0 1.479686 1.254952 1.256193 11 1 0 1.402344 2.128858 -0.354763 12 1 0 -1.477050 1.267416 1.247721 13 1 0 -1.564786 -2.108221 -0.331542 14 1 0 -1.630015 -1.237634 1.232035 15 1 0 1.625548 -1.250651 1.224697 16 1 0 1.557649 -2.109318 -0.345598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4537086 3.3651092 2.2177513 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 223.8803936878 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001850 -0.000044 -0.001256 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724057. 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) = -231.544693681 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 0.016221376 0.008809833 -0.008677697 2 6 -0.037905046 0.002829504 0.025292412 3 6 -0.005627242 0.000331509 0.007565238 4 6 0.007232605 -0.004623032 -0.003948658 5 6 0.026032554 -0.021487198 -0.030726412 6 6 -0.005035181 0.016977518 0.010324089 7 1 0.003870018 0.000775820 -0.006258267 8 1 -0.016149577 0.002856915 0.005157621 9 1 0.006622772 -0.005863737 -0.014757421 10 1 0.001714434 0.001135894 0.004283171 11 1 -0.005494785 0.004451098 0.002071117 12 1 0.004250229 0.000279836 0.002068638 13 1 0.012902312 -0.005389234 -0.008117801 14 1 0.008364023 -0.005077825 -0.004740320 15 1 -0.006682742 0.000556705 0.008466147 16 1 -0.010315748 0.003436393 0.011998143 ------------------------------------------------------------------- Cartesian Forces: Max 0.037905046 RMS 0.011802719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019838013 RMS 0.008580109 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 --- -0.22594 0.00626 0.01101 0.01804 0.01903 Eigenvalues --- 0.02115 0.03352 0.04295 0.05164 0.05626 Eigenvalues --- 0.05678 0.05724 0.06144 0.07274 0.07327 Eigenvalues --- 0.07781 0.07859 0.08088 0.08096 0.08182 Eigenvalues --- 0.08334 0.10081 0.12370 0.15545 0.15817 Eigenvalues --- 0.15905 0.17467 0.31913 0.34406 0.34427 Eigenvalues --- 0.34428 0.34429 0.34434 0.34435 0.34435 Eigenvalues --- 0.34458 0.34593 0.38595 0.39068 0.40717 Eigenvalues --- 0.41464 0.516991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.58971 -0.53722 -0.17064 -0.16994 0.16899 R1 D35 D17 D20 D36 1 0.16827 -0.14771 0.14753 0.14044 -0.14013 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05355 0.16827 -0.00103 -0.22594 2 R2 -0.57850 -0.53722 -0.00023 0.00626 3 R3 0.00400 -0.00490 -0.03666 0.01101 4 R4 0.00292 -0.00465 -0.00002 0.01804 5 R5 -0.05406 -0.16994 -0.00005 0.01903 6 R6 -0.00004 0.02072 -0.01002 0.02115 7 R7 0.57932 0.58971 0.00001 0.03352 8 R8 -0.00416 -0.00579 0.00004 0.04295 9 R9 -0.00305 -0.00207 -0.01758 0.05164 10 R10 -0.05402 -0.17064 0.00020 0.05626 11 R11 -0.00305 -0.00212 0.00018 0.05678 12 R12 -0.00417 -0.00580 0.00104 0.05724 13 R13 0.05361 0.16899 -0.00172 0.06144 14 R14 -0.00005 0.02122 0.00319 0.07274 15 R15 0.00291 -0.00466 0.00047 0.07327 16 R16 0.00399 -0.00491 0.01054 0.07781 17 A1 0.11210 0.10574 -0.00021 0.07859 18 A2 -0.01995 -0.01568 -0.00022 0.08088 19 A3 -0.01250 -0.02263 0.00009 0.08096 20 A4 0.03675 0.00032 -0.00367 0.08182 21 A5 0.00121 0.02314 -0.00754 0.08334 22 A6 -0.01926 -0.00647 -0.00004 0.10081 23 A7 0.00008 -0.05018 0.00004 0.12370 24 A8 -0.00937 0.03158 0.02054 0.15545 25 A9 0.00924 0.01738 0.00189 0.15817 26 A10 -0.11233 -0.11693 0.00501 0.15905 27 A11 0.03380 0.03158 0.00007 0.17467 28 A12 0.02469 0.03210 0.01008 0.31913 29 A13 -0.03861 -0.02227 -0.00938 0.34406 30 A14 -0.00078 0.01031 0.00119 0.34427 31 A15 0.02803 0.01119 -0.00008 0.34428 32 A16 -0.11124 -0.11577 0.00117 0.34429 33 A17 -0.00283 0.00764 0.00060 0.34434 34 A18 -0.03780 -0.02104 -0.00015 0.34435 35 A19 0.02477 0.03262 0.00017 0.34435 36 A20 0.03379 0.03110 -0.00704 0.34458 37 A21 0.02810 0.01132 -0.00002 0.34593 38 A22 -0.00017 -0.05045 0.00015 0.38595 39 A23 0.00936 0.01649 0.01296 0.39068 40 A24 -0.00925 0.03267 0.00022 0.40717 41 A25 0.11327 0.10780 -0.01095 0.41464 42 A26 -0.00090 0.02032 -0.05956 0.51699 43 A27 0.03757 0.00105 0.000001000.00000 44 A28 -0.01236 -0.02253 0.000001000.00000 45 A29 -0.01997 -0.01588 0.000001000.00000 46 A30 -0.01933 -0.00635 0.000001000.00000 47 D1 0.05958 0.06388 0.000001000.00000 48 D2 0.05933 0.07202 0.000001000.00000 49 D3 0.16844 0.12668 0.000001000.00000 50 D4 0.16819 0.13482 0.000001000.00000 51 D5 -0.00529 -0.02177 0.000001000.00000 52 D6 -0.00554 -0.01363 0.000001000.00000 53 D7 0.00080 0.00069 0.000001000.00000 54 D8 -0.01186 -0.00193 0.000001000.00000 55 D9 -0.00322 -0.00111 0.000001000.00000 56 D10 0.00437 0.00215 0.000001000.00000 57 D11 -0.00830 -0.00048 0.000001000.00000 58 D12 0.00034 0.00034 0.000001000.00000 59 D13 0.01276 0.00255 0.000001000.00000 60 D14 0.00010 -0.00007 0.000001000.00000 61 D15 0.00874 0.00074 0.000001000.00000 62 D16 0.05943 0.05503 0.000001000.00000 63 D17 0.16803 0.14753 0.000001000.00000 64 D18 -0.00256 0.00416 0.000001000.00000 65 D19 0.05825 0.04793 0.000001000.00000 66 D20 0.16685 0.14044 0.000001000.00000 67 D21 -0.00374 -0.00294 0.000001000.00000 68 D22 -0.00080 -0.00099 0.000001000.00000 69 D23 -0.01341 -0.00559 0.000001000.00000 70 D24 -0.00221 0.00017 0.000001000.00000 71 D25 0.00102 -0.00137 0.000001000.00000 72 D26 -0.01159 -0.00597 0.000001000.00000 73 D27 -0.00039 -0.00020 0.000001000.00000 74 D28 0.01256 0.00480 0.000001000.00000 75 D29 -0.00005 0.00020 0.000001000.00000 76 D30 0.01115 0.00597 0.000001000.00000 77 D31 -0.06135 -0.05760 0.000001000.00000 78 D32 -0.06011 -0.05002 0.000001000.00000 79 D33 0.00254 -0.00422 0.000001000.00000 80 D34 0.00379 0.00336 0.000001000.00000 81 D35 -0.16803 -0.14771 0.000001000.00000 82 D36 -0.16679 -0.14013 0.000001000.00000 83 D37 -0.05764 -0.06152 0.000001000.00000 84 D38 0.00531 0.02191 0.000001000.00000 85 D39 -0.16841 -0.12660 0.000001000.00000 86 D40 -0.05745 -0.07031 0.000001000.00000 87 D41 0.00550 0.01312 0.000001000.00000 88 D42 -0.16822 -0.13539 0.000001000.00000 RFO step: Lambda0=4.692675355D-06 Lambda=-4.18659799D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.07347180 RMS(Int)= 0.00359004 Iteration 2 RMS(Cart)= 0.00409704 RMS(Int)= 0.00141740 Iteration 3 RMS(Cart)= 0.00001800 RMS(Int)= 0.00141733 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00141733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61911 -0.01920 0.00000 -0.00884 -0.00883 2.61028 R2 4.73976 0.00903 0.00000 -0.11281 -0.11255 4.62721 R3 2.03602 -0.00428 0.00000 -0.00585 -0.00585 2.03017 R4 2.04029 -0.00467 0.00000 -0.00852 -0.00852 2.03177 R5 2.59477 -0.01003 0.00000 0.00125 0.00125 2.59602 R6 2.04878 -0.01042 0.00000 -0.01229 -0.01229 2.03649 R7 4.85643 0.01043 0.00000 -0.14032 -0.14059 4.71584 R8 2.04049 -0.00421 0.00000 -0.00751 -0.00751 2.03298 R9 2.04587 -0.00479 0.00000 -0.01119 -0.01119 2.03468 R10 2.59487 -0.00981 0.00000 0.00133 0.00133 2.59620 R11 2.04575 -0.00480 0.00000 -0.01114 -0.01114 2.03461 R12 2.04058 -0.00421 0.00000 -0.00754 -0.00754 2.03304 R13 2.61900 -0.01939 0.00000 -0.00885 -0.00884 2.61015 R14 2.04880 -0.01042 0.00000 -0.01226 -0.01226 2.03654 R15 2.04037 -0.00467 0.00000 -0.00855 -0.00855 2.03182 R16 2.03597 -0.00428 0.00000 -0.00585 -0.00585 2.03012 A1 1.53256 0.01091 0.00000 0.05864 0.06091 1.59347 A2 2.10856 -0.00071 0.00000 0.00682 0.00699 2.11556 A3 2.08935 -0.00082 0.00000 -0.00460 -0.00404 2.08531 A4 1.70630 0.00220 0.00000 -0.02834 -0.02986 1.67644 A5 1.77765 -0.01370 0.00000 -0.04771 -0.04842 1.72924 A6 2.03361 0.00160 0.00000 0.00350 0.00243 2.03604 A7 2.16291 0.00792 0.00000 -0.02775 -0.02877 2.13414 A8 2.05298 -0.00460 0.00000 0.00954 0.00844 2.06142 A9 2.05855 -0.00441 0.00000 0.00773 0.00664 2.06519 A10 1.50691 0.01098 0.00000 0.06589 0.06798 1.57489 A11 2.10411 -0.00089 0.00000 0.01243 0.01301 2.11713 A12 2.08212 -0.00151 0.00000 0.00216 0.00321 2.08533 A13 1.82800 -0.00223 0.00000 -0.06510 -0.06725 1.76075 A14 1.89580 -0.01785 0.00000 -0.09833 -0.09959 1.79622 A15 1.95159 0.00690 0.00000 0.03822 0.03235 1.98394 A16 1.50989 0.01080 0.00000 0.06471 0.06680 1.57669 A17 1.89025 -0.01768 0.00000 -0.09726 -0.09851 1.79174 A18 1.83105 -0.00226 0.00000 -0.06550 -0.06762 1.76343 A19 2.08306 -0.00143 0.00000 0.00256 0.00353 2.08659 A20 2.10240 -0.00086 0.00000 0.01273 0.01329 2.11569 A21 1.95198 0.00685 0.00000 0.03791 0.03206 1.98404 A22 2.16299 0.00791 0.00000 -0.02781 -0.02882 2.13417 A23 2.05803 -0.00428 0.00000 0.00765 0.00655 2.06458 A24 2.05339 -0.00471 0.00000 0.00967 0.00857 2.06196 A25 1.53000 0.01107 0.00000 0.05976 0.06202 1.59202 A26 1.78247 -0.01386 0.00000 -0.04877 -0.04948 1.73299 A27 1.70394 0.00222 0.00000 -0.02817 -0.02970 1.67424 A28 2.08841 -0.00087 0.00000 -0.00485 -0.00425 2.08416 A29 2.10979 -0.00069 0.00000 0.00674 0.00691 2.11671 A30 2.03341 0.00162 0.00000 0.00374 0.00264 2.03605 D1 1.67037 -0.01975 0.00000 -0.12218 -0.12164 1.54872 D2 -1.32630 -0.01039 0.00000 -0.03669 -0.03662 -1.36292 D3 -2.90703 -0.01071 0.00000 -0.11993 -0.11915 -3.02617 D4 0.37949 -0.00135 0.00000 -0.03444 -0.03412 0.34537 D5 -0.11693 -0.01015 0.00000 -0.10047 -0.10049 -0.21742 D6 -3.11360 -0.00079 0.00000 -0.01498 -0.01546 -3.12906 D7 0.00592 -0.00002 0.00000 -0.00060 -0.00061 0.00531 D8 -2.08588 -0.00055 0.00000 -0.00531 -0.00462 -2.09050 D9 2.11518 0.00081 0.00000 0.01316 0.01282 2.12801 D10 -2.10253 -0.00087 0.00000 -0.01442 -0.01410 -2.11663 D11 2.08886 -0.00141 0.00000 -0.01913 -0.01811 2.07075 D12 0.00673 -0.00004 0.00000 -0.00066 -0.00067 0.00607 D13 2.09888 0.00050 0.00000 0.00393 0.00325 2.10214 D14 0.00708 -0.00004 0.00000 -0.00078 -0.00076 0.00633 D15 -2.07504 0.00133 0.00000 0.01769 0.01669 -2.05835 D16 -1.66342 0.01980 0.00000 0.11980 0.11915 -1.54427 D17 2.78777 0.01596 0.00000 0.15536 0.15497 2.94274 D18 0.24474 0.00529 0.00000 0.04432 0.04386 0.28859 D19 1.33282 0.01040 0.00000 0.03418 0.03408 1.36690 D20 -0.49918 0.00656 0.00000 0.06974 0.06990 -0.42928 D21 -3.04221 -0.00411 0.00000 -0.04130 -0.04122 -3.08342 D22 0.00584 -0.00002 0.00000 -0.00056 -0.00058 0.00527 D23 2.09684 0.00009 0.00000 0.01296 0.01074 2.10758 D24 -2.09934 -0.00188 0.00000 -0.02579 -0.02391 -2.12325 D25 2.11175 0.00182 0.00000 0.02467 0.02276 2.13450 D26 -2.08044 0.00193 0.00000 0.03819 0.03408 -2.04637 D27 0.00656 -0.00004 0.00000 -0.00056 -0.00058 0.00599 D28 -2.08378 -0.00016 0.00000 -0.01435 -0.01211 -2.09589 D29 0.00722 -0.00005 0.00000 -0.00082 -0.00079 0.00643 D30 2.09423 -0.00202 0.00000 -0.03957 -0.03545 2.05878 D31 1.65784 -0.01971 0.00000 -0.11942 -0.11878 1.53906 D32 -1.33826 -0.01031 0.00000 -0.03386 -0.03377 -1.37203 D33 -0.24574 -0.00531 0.00000 -0.04459 -0.04413 -0.28987 D34 3.04134 0.00409 0.00000 0.04096 0.04088 3.08222 D35 -2.78819 -0.01603 0.00000 -0.15607 -0.15569 -2.94388 D36 0.49889 -0.00662 0.00000 -0.07051 -0.07068 0.42822 D37 -1.67515 0.01984 0.00000 0.12241 0.12186 -1.55329 D38 0.11615 0.01013 0.00000 0.10003 0.10005 0.21620 D39 2.90647 0.01066 0.00000 0.11926 0.11848 3.02496 D40 1.32131 0.01049 0.00000 0.03691 0.03683 1.35814 D41 3.11261 0.00078 0.00000 0.01454 0.01501 3.12762 D42 -0.38025 0.00131 0.00000 0.03377 0.03345 -0.34681 Item Value Threshold Converged? Maximum Force 0.019838 0.000450 NO RMS Force 0.008580 0.000300 NO Maximum Displacement 0.220189 0.001800 NO RMS Displacement 0.074145 0.001200 NO Predicted change in Energy=-2.464779D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295118 -1.612744 2.177624 2 6 0 -1.759997 -0.343953 2.286296 3 6 0 -2.109685 0.675183 1.434076 4 6 0 -0.299739 -0.008143 -0.142237 5 6 0 0.055302 -1.035505 0.697962 6 6 0 -0.527684 -2.285382 0.622167 7 1 0 -2.091300 -2.367881 2.914095 8 1 0 -0.897190 -0.209138 2.917764 9 1 0 0.646898 -0.802494 1.568102 10 1 0 -1.132806 -2.534936 -0.230821 11 1 0 -0.166114 -3.106270 1.213365 12 1 0 -3.148900 -1.774448 1.544461 13 1 0 -1.829116 1.693902 1.636202 14 1 0 -2.998952 0.582621 0.834130 15 1 0 -0.843334 -0.224951 -1.045961 16 1 0 0.280843 0.896131 -0.193680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381302 0.000000 3 C 2.412854 1.373754 0.000000 4 C 3.455147 2.853576 2.495516 0.000000 5 C 2.836738 2.509255 2.855782 1.373850 0.000000 6 C 2.448614 2.838497 3.453530 2.412901 1.381234 7 H 1.074319 2.144802 3.383938 4.256668 3.360710 8 H 2.114739 1.077665 2.110331 3.124252 2.552967 9 H 3.111829 2.553273 3.130534 2.110065 1.077693 10 H 2.828784 3.395534 3.745803 2.662054 2.126624 11 H 2.773640 3.364824 4.257414 3.384362 2.145398 12 H 1.075169 2.127367 2.663240 3.752666 3.395513 13 H 3.382929 2.140153 1.075807 2.898067 3.446881 14 H 2.668330 2.121871 1.076707 2.930537 3.459096 15 H 3.798046 3.458087 2.926511 1.076670 2.122690 16 H 4.307333 3.442836 2.900523 1.075841 2.139419 6 7 8 9 10 6 C 0.000000 7 H 2.775722 0.000000 8 H 3.117224 2.466999 0.000000 9 H 2.115039 3.429265 2.134915 0.000000 10 H 1.075193 3.291978 3.921535 3.066728 0.000000 11 H 1.074293 2.672834 3.439887 2.468645 1.829369 12 H 2.825324 1.829365 3.066979 3.918333 2.791882 13 H 4.307747 4.266126 2.476378 3.516714 4.674793 14 H 3.791772 3.722304 3.063628 3.968561 3.786262 15 H 2.669768 4.672431 3.964122 3.063931 2.466633 16 H 3.382506 5.093044 3.505775 2.474510 3.711065 11 12 13 14 15 11 H 0.000000 12 H 3.283350 0.000000 13 H 5.097648 3.712102 0.000000 14 H 4.666552 2.466339 1.801883 0.000000 15 H 3.723598 3.798271 3.442057 2.972138 0.000000 16 H 4.266001 4.681481 2.904623 3.451339 1.801938 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 -1.224962 1.207491 0.198804 2 6 0 -1.254481 -0.004682 -0.462830 3 6 0 -1.247223 -1.205253 0.204837 4 6 0 1.248286 -1.205201 0.198840 5 6 0 1.254771 -0.001058 -0.462568 6 6 0 1.223643 1.207565 0.205317 7 1 0 -1.336858 2.134565 -0.332398 8 1 0 -1.067041 -0.008615 -1.524062 9 1 0 1.067858 -0.000256 -1.523928 10 1 0 1.394442 1.228924 1.266643 11 1 0 1.335944 2.138042 -0.319760 12 1 0 -1.397423 1.235566 1.259679 13 1 0 -1.451562 -2.129935 -0.305623 14 1 0 -1.485361 -1.229200 1.254606 15 1 0 1.486763 -1.235913 1.248318 16 1 0 1.453033 -2.126351 -0.317877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4778146 3.4101228 2.2566367 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 224.7537251574 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= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001238 -0.000025 -0.000927 Ang= -0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724253. 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) = -231.569053471 A.U. after 13 cycles NFock= 13 Conv=0.17D-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 0.017613938 0.003782705 -0.006307301 2 6 -0.029245782 0.000715160 0.008778974 3 6 0.004271242 0.000377203 0.002162232 4 6 0.001809267 0.001187827 0.004145506 5 6 0.009673451 -0.013969086 -0.025352480 6 6 -0.004932167 0.012375077 0.013726478 7 1 0.001728260 0.000753574 -0.002630146 8 1 -0.008658739 0.002337502 0.005021860 9 1 0.005929812 -0.003286946 -0.007749452 10 1 0.000148320 -0.000479950 0.001658738 11 1 -0.002104026 0.002294566 0.000819150 12 1 0.001291973 -0.000808434 0.000674102 13 1 0.008058899 -0.003628965 -0.003674353 14 1 0.004158518 -0.003137326 -0.003357568 15 1 -0.004447758 0.000040245 0.004224305 16 1 -0.005295207 0.001446847 0.007859955 ------------------------------------------------------------------- Cartesian Forces: Max 0.029245782 RMS 0.008084674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013653782 RMS 0.005509281 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.22522 0.00606 0.01418 0.01760 0.01941 Eigenvalues --- 0.02288 0.03558 0.04491 0.05550 0.05709 Eigenvalues --- 0.05761 0.05968 0.06443 0.07282 0.07489 Eigenvalues --- 0.07741 0.07783 0.07871 0.07996 0.08418 Eigenvalues --- 0.08575 0.09667 0.12952 0.15489 0.15549 Eigenvalues --- 0.15701 0.17640 0.31827 0.34414 0.34428 Eigenvalues --- 0.34428 0.34431 0.34435 0.34435 0.34437 Eigenvalues --- 0.34455 0.34593 0.38611 0.39004 0.40643 Eigenvalues --- 0.41488 0.511911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.59452 -0.53695 -0.17060 -0.16996 0.16864 R1 D35 D17 D20 D36 1 0.16789 -0.14444 0.14436 0.14043 -0.14015 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05360 0.16789 -0.00188 -0.22522 2 R2 -0.57854 -0.53695 -0.00015 0.00606 3 R3 0.00406 -0.00490 -0.02765 0.01418 4 R4 0.00296 -0.00460 0.00002 0.01760 5 R5 -0.05389 -0.16996 -0.00004 0.01941 6 R6 -0.00002 0.02082 -0.01403 0.02288 7 R7 0.57856 0.59452 0.00000 0.03558 8 R8 -0.00412 -0.00574 0.00000 0.04491 9 R9 -0.00302 -0.00197 -0.01319 0.05550 10 R10 -0.05376 -0.17060 -0.00697 0.05709 11 R11 -0.00302 -0.00201 0.00031 0.05761 12 R12 -0.00412 -0.00575 -0.00010 0.05968 13 R13 0.05375 0.16864 0.00087 0.06443 14 R14 -0.00003 0.02131 0.00274 0.07282 15 R15 0.00296 -0.00461 -0.00007 0.07489 16 R16 0.00405 -0.00491 0.00046 0.07741 17 A1 0.11049 0.10381 -0.00465 0.07783 18 A2 -0.02057 -0.01610 0.00002 0.07871 19 A3 -0.01079 -0.02091 -0.00089 0.07996 20 A4 0.03605 0.00018 -0.00143 0.08418 21 A5 0.00293 0.02486 0.00095 0.08575 22 A6 -0.01765 -0.00530 -0.00002 0.09667 23 A7 0.00013 -0.04862 -0.00003 0.12952 24 A8 -0.00949 0.02993 0.00784 0.15489 25 A9 0.00931 0.01706 0.00375 0.15549 26 A10 -0.11120 -0.11142 0.00708 0.15701 27 A11 0.02993 0.02652 -0.00001 0.17640 28 A12 0.01776 0.02516 0.00992 0.31827 29 A13 -0.03708 -0.02278 -0.00300 0.34414 30 A14 -0.00149 0.01028 -0.00029 0.34428 31 A15 0.02305 0.00770 0.00012 0.34428 32 A16 -0.10996 -0.11007 -0.00098 0.34431 33 A17 -0.00357 0.00755 0.00002 0.34435 34 A18 -0.03634 -0.02160 -0.00010 0.34435 35 A19 0.01786 0.02569 0.00016 0.34437 36 A20 0.02985 0.02598 -0.00311 0.34455 37 A21 0.02305 0.00776 -0.00001 0.34593 38 A22 -0.00021 -0.04897 0.00015 0.38611 39 A23 0.00948 0.01619 0.00713 0.39004 40 A24 -0.00932 0.03105 0.00008 0.40643 41 A25 0.11179 0.10595 -0.00568 0.41488 42 A26 0.00080 0.02207 -0.03351 0.51191 43 A27 0.03680 0.00084 0.000001000.00000 44 A28 -0.01063 -0.02083 0.000001000.00000 45 A29 -0.02065 -0.01627 0.000001000.00000 46 A30 -0.01774 -0.00523 0.000001000.00000 47 D1 0.06151 0.06755 0.000001000.00000 48 D2 0.06058 0.07306 0.000001000.00000 49 D3 0.16957 0.12987 0.000001000.00000 50 D4 0.16864 0.13538 0.000001000.00000 51 D5 -0.00459 -0.01867 0.000001000.00000 52 D6 -0.00552 -0.01316 0.000001000.00000 53 D7 0.00069 0.00052 0.000001000.00000 54 D8 -0.01108 -0.00219 0.000001000.00000 55 D9 -0.00180 -0.00153 0.000001000.00000 56 D10 0.00286 0.00239 0.000001000.00000 57 D11 -0.00891 -0.00032 0.000001000.00000 58 D12 0.00037 0.00034 0.000001000.00000 59 D13 0.01190 0.00270 0.000001000.00000 60 D14 0.00013 -0.00001 0.000001000.00000 61 D15 0.00942 0.00065 0.000001000.00000 62 D16 0.06066 0.05170 0.000001000.00000 63 D17 0.16956 0.14436 0.000001000.00000 64 D18 -0.00350 0.00220 0.000001000.00000 65 D19 0.05923 0.04777 0.000001000.00000 66 D20 0.16813 0.14043 0.000001000.00000 67 D21 -0.00493 -0.00173 0.000001000.00000 68 D22 -0.00069 -0.00082 0.000001000.00000 69 D23 -0.01174 -0.00227 0.000001000.00000 70 D24 -0.00099 0.00098 0.000001000.00000 71 D25 -0.00010 -0.00201 0.000001000.00000 72 D26 -0.01116 -0.00345 0.000001000.00000 73 D27 -0.00041 -0.00021 0.000001000.00000 74 D28 0.01096 0.00158 0.000001000.00000 75 D29 -0.00009 0.00014 0.000001000.00000 76 D30 0.01066 0.00339 0.000001000.00000 77 D31 -0.06251 -0.05417 0.000001000.00000 78 D32 -0.06105 -0.04987 0.000001000.00000 79 D33 0.00349 -0.00221 0.000001000.00000 80 D34 0.00495 0.00208 0.000001000.00000 81 D35 -0.16953 -0.14444 0.000001000.00000 82 D36 -0.16807 -0.14015 0.000001000.00000 83 D37 -0.05965 -0.06529 0.000001000.00000 84 D38 0.00461 0.01879 0.000001000.00000 85 D39 -0.16959 -0.12984 0.000001000.00000 86 D40 -0.05875 -0.07143 0.000001000.00000 87 D41 0.00551 0.01265 0.000001000.00000 88 D42 -0.16868 -0.13598 0.000001000.00000 RFO step: Lambda0=1.565807273D-05 Lambda=-2.81711744D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.06549645 RMS(Int)= 0.00217612 Iteration 2 RMS(Cart)= 0.00298275 RMS(Int)= 0.00068745 Iteration 3 RMS(Cart)= 0.00000734 RMS(Int)= 0.00068743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61028 -0.01073 0.00000 -0.00433 -0.00433 2.60595 R2 4.62721 0.00081 0.00000 -0.15802 -0.15792 4.46929 R3 2.03017 -0.00200 0.00000 -0.00298 -0.00298 2.02719 R4 2.03177 -0.00130 0.00000 -0.00137 -0.00137 2.03041 R5 2.59602 -0.00593 0.00000 -0.00382 -0.00383 2.59219 R6 2.03649 -0.00370 0.00000 -0.00103 -0.00103 2.03546 R7 4.71584 0.00029 0.00000 -0.16671 -0.16680 4.54904 R8 2.03298 -0.00202 0.00000 -0.00433 -0.00433 2.02865 R9 2.03468 -0.00129 0.00000 -0.00287 -0.00287 2.03181 R10 2.59620 -0.00586 0.00000 -0.00391 -0.00391 2.59229 R11 2.03461 -0.00131 0.00000 -0.00289 -0.00289 2.03173 R12 2.03304 -0.00202 0.00000 -0.00433 -0.00433 2.02872 R13 2.61015 -0.01082 0.00000 -0.00433 -0.00432 2.60584 R14 2.03654 -0.00371 0.00000 -0.00106 -0.00106 2.03548 R15 2.03182 -0.00129 0.00000 -0.00135 -0.00135 2.03047 R16 2.03012 -0.00201 0.00000 -0.00299 -0.00299 2.02713 A1 1.59347 0.00731 0.00000 0.05574 0.05582 1.64928 A2 2.11556 -0.00085 0.00000 -0.00095 -0.00139 2.11417 A3 2.08531 0.00013 0.00000 0.00020 0.00099 2.08630 A4 1.67644 0.00253 0.00000 -0.00141 -0.00159 1.67484 A5 1.72924 -0.00960 0.00000 -0.04968 -0.04982 1.67942 A6 2.03604 0.00053 0.00000 -0.00131 -0.00170 2.03434 A7 2.13414 0.00691 0.00000 -0.00499 -0.00544 2.12870 A8 2.06142 -0.00402 0.00000 -0.00177 -0.00220 2.05921 A9 2.06519 -0.00395 0.00000 -0.00399 -0.00443 2.06076 A10 1.57489 0.00742 0.00000 0.05816 0.05826 1.63316 A11 2.11713 -0.00105 0.00000 -0.00071 -0.00042 2.11671 A12 2.08533 -0.00036 0.00000 0.00267 0.00381 2.08914 A13 1.76075 -0.00078 0.00000 -0.03524 -0.03560 1.72516 A14 1.79622 -0.01227 0.00000 -0.08466 -0.08498 1.71124 A15 1.98394 0.00368 0.00000 0.02445 0.02156 2.00550 A16 1.57669 0.00737 0.00000 0.05769 0.05778 1.63447 A17 1.79174 -0.01216 0.00000 -0.08362 -0.08392 1.70782 A18 1.76343 -0.00084 0.00000 -0.03567 -0.03602 1.72741 A19 2.08659 -0.00035 0.00000 0.00257 0.00368 2.09027 A20 2.11569 -0.00104 0.00000 -0.00054 -0.00023 2.11546 A21 1.98404 0.00367 0.00000 0.02435 0.02148 2.00553 A22 2.13417 0.00690 0.00000 -0.00503 -0.00548 2.12870 A23 2.06458 -0.00386 0.00000 -0.00392 -0.00436 2.06022 A24 2.06196 -0.00410 0.00000 -0.00181 -0.00225 2.05972 A25 1.59202 0.00736 0.00000 0.05625 0.05634 1.64836 A26 1.73299 -0.00970 0.00000 -0.05069 -0.05084 1.68215 A27 1.67424 0.00257 0.00000 -0.00112 -0.00131 1.67293 A28 2.08416 0.00013 0.00000 0.00025 0.00107 2.08523 A29 2.11671 -0.00084 0.00000 -0.00101 -0.00147 2.11523 A30 2.03605 0.00053 0.00000 -0.00125 -0.00165 2.03440 D1 1.54872 -0.01359 0.00000 -0.10357 -0.10358 1.44514 D2 -1.36292 -0.00767 0.00000 -0.04879 -0.04879 -1.41170 D3 -3.02617 -0.00622 0.00000 -0.07105 -0.07104 -3.09721 D4 0.34537 -0.00029 0.00000 -0.01628 -0.01625 0.32913 D5 -0.21742 -0.00675 0.00000 -0.07850 -0.07860 -0.29602 D6 -3.12906 -0.00083 0.00000 -0.02373 -0.02381 3.13032 D7 0.00531 -0.00002 0.00000 -0.00053 -0.00054 0.00476 D8 -2.09050 -0.00047 0.00000 -0.00607 -0.00525 -2.09575 D9 2.12801 0.00036 0.00000 0.00594 0.00638 2.13438 D10 -2.11663 -0.00041 0.00000 -0.00716 -0.00760 -2.12422 D11 2.07075 -0.00086 0.00000 -0.01269 -0.01230 2.05845 D12 0.00607 -0.00003 0.00000 -0.00068 -0.00068 0.00539 D13 2.10214 0.00042 0.00000 0.00479 0.00397 2.10610 D14 0.00633 -0.00003 0.00000 -0.00075 -0.00074 0.00559 D15 -2.05835 0.00080 0.00000 0.01126 0.01089 -2.04747 D16 -1.54427 0.01355 0.00000 0.10295 0.10291 -1.44136 D17 2.94274 0.00998 0.00000 0.10826 0.10835 3.05108 D18 0.28859 0.00361 0.00000 0.03933 0.03922 0.32781 D19 1.36690 0.00760 0.00000 0.04834 0.04835 1.41525 D20 -0.42928 0.00404 0.00000 0.05365 0.05379 -0.37549 D21 -3.08342 -0.00233 0.00000 -0.01528 -0.01534 -3.09876 D22 0.00527 -0.00002 0.00000 -0.00052 -0.00053 0.00474 D23 2.10758 -0.00013 0.00000 0.00576 0.00421 2.11180 D24 -2.12325 -0.00057 0.00000 -0.00885 -0.00812 -2.13137 D25 2.13450 0.00051 0.00000 0.00769 0.00694 2.14145 D26 -2.04637 0.00040 0.00000 0.01396 0.01168 -2.03468 D27 0.00599 -0.00004 0.00000 -0.00065 -0.00065 0.00533 D28 -2.09589 0.00007 0.00000 -0.00710 -0.00555 -2.10144 D29 0.00643 -0.00004 0.00000 -0.00082 -0.00081 0.00562 D30 2.05878 -0.00048 0.00000 -0.01544 -0.01314 2.04564 D31 1.53906 -0.01348 0.00000 -0.10251 -0.10248 1.43658 D32 -1.37203 -0.00753 0.00000 -0.04792 -0.04793 -1.41996 D33 -0.28987 -0.00365 0.00000 -0.03983 -0.03972 -0.32959 D34 3.08222 0.00230 0.00000 0.01476 0.01483 3.09706 D35 -2.94388 -0.01002 0.00000 -0.10865 -0.10873 -3.05261 D36 0.42822 -0.00407 0.00000 -0.05405 -0.05418 0.37404 D37 -1.55329 0.01365 0.00000 0.10396 0.10398 -1.44931 D38 0.21620 0.00672 0.00000 0.07799 0.07810 0.29430 D39 3.02496 0.00619 0.00000 0.07074 0.07073 3.09569 D40 1.35814 0.00774 0.00000 0.04918 0.04918 1.40731 D41 3.12762 0.00080 0.00000 0.02321 0.02329 -3.13227 D42 -0.34681 0.00028 0.00000 0.01596 0.01593 -0.33087 Item Value Threshold Converged? Maximum Force 0.013654 0.000450 NO RMS Force 0.005509 0.000300 NO Maximum Displacement 0.196451 0.001800 NO RMS Displacement 0.065575 0.001200 NO Predicted change in Energy=-1.467611D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.262641 -1.620710 2.152401 2 6 0 -1.786347 -0.336026 2.308619 3 6 0 -2.075048 0.659753 1.410444 4 6 0 -0.329638 0.000451 -0.110644 5 6 0 0.080164 -1.046538 0.675266 6 6 0 -0.555035 -2.270225 0.650518 7 1 0 -2.062157 -2.379343 2.883874 8 1 0 -0.970539 -0.179333 2.994251 9 1 0 0.732350 -0.831776 1.505169 10 1 0 -1.204138 -2.512441 -0.170759 11 1 0 -0.198778 -3.093150 1.239230 12 1 0 -3.082637 -1.803822 1.482692 13 1 0 -1.768014 1.673588 1.584527 14 1 0 -2.908637 0.547744 0.740660 15 1 0 -0.947292 -0.187372 -0.970388 16 1 0 0.221497 0.921189 -0.142315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379011 0.000000 3 C 2.405452 1.371730 0.000000 4 C 3.389105 2.843950 2.407248 0.000000 5 C 2.828486 2.580026 2.845497 1.371779 0.000000 6 C 2.365045 2.829585 3.387137 2.405440 1.378949 7 H 1.072740 2.140592 3.377465 4.199069 3.353186 8 H 2.110878 1.077119 2.105339 3.175445 2.689556 9 H 3.164063 2.689820 3.180427 2.105059 1.077130 10 H 2.704198 3.350085 3.649863 2.661388 2.124632 11 H 2.694716 3.356442 4.199284 3.377817 2.141141 12 H 1.074445 2.125311 2.662640 3.656927 3.350929 13 H 3.379280 2.136164 1.073516 2.782431 3.411979 14 H 2.666930 2.121104 1.075187 2.770467 3.388059 15 H 3.679186 3.387920 2.767276 1.075143 2.121794 16 H 4.230592 3.408681 2.784516 1.073551 2.135500 6 7 8 9 10 6 C 0.000000 7 H 2.696516 0.000000 8 H 3.168210 2.458425 0.000000 9 H 2.111143 3.479233 2.354332 0.000000 10 H 1.074477 3.175641 3.938940 3.063227 0.000000 11 H 1.072710 2.585838 3.487985 2.459987 1.826483 12 H 2.701632 1.826449 3.063450 3.936941 2.600923 13 H 4.230526 4.266272 2.461017 3.540475 4.574039 14 H 3.672672 3.725283 3.059990 3.967914 3.619494 15 H 2.668235 4.571980 3.964715 3.060202 2.472109 16 H 3.378862 5.026570 3.531309 2.459280 3.717937 11 12 13 14 15 11 H 0.000000 12 H 3.168325 0.000000 13 H 5.030261 3.719003 0.000000 14 H 4.565963 2.471993 1.811259 0.000000 15 H 3.726423 3.631833 3.265632 2.704618 0.000000 16 H 4.266170 4.580789 2.739752 3.273660 1.811264 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 -1.184113 1.202979 0.197419 2 6 0 -1.289877 -0.004337 -0.460512 3 6 0 -1.202140 -1.202401 0.201747 4 6 0 1.205102 -1.200702 0.196634 5 6 0 1.290143 0.000554 -0.460276 6 6 0 1.180925 1.204608 0.202917 7 1 0 -1.294946 2.132094 -0.327208 8 1 0 -1.176788 -0.007803 -1.531672 9 1 0 1.177527 0.000988 -1.531502 10 1 0 1.297818 1.232585 1.270650 11 1 0 1.290864 2.136846 -0.316266 12 1 0 -1.303094 1.236768 1.264722 13 1 0 -1.367613 -2.133508 -0.306285 14 1 0 -1.350363 -1.234772 1.266177 15 1 0 1.354246 -1.238860 1.260699 16 1 0 1.372114 -2.128550 -0.316898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4920210 3.5121947 2.3052463 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 226.1120107120 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= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000139 -0.000013 -0.000336 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724285. 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) = -231.583837182 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.016280484 -0.000431171 -0.006998246 2 6 -0.020724419 0.001198988 0.004358958 3 6 0.006950644 -0.000167806 -0.001256731 4 6 -0.001645830 0.003024420 0.006120252 5 6 0.005430105 -0.008669808 -0.018552725 6 6 -0.007218543 0.008503867 0.013785770 7 1 0.000085804 0.000531811 -0.000483535 8 1 -0.006486514 0.001725294 0.004029969 9 1 0.004678629 -0.002587408 -0.005734667 10 1 0.000522356 -0.000865562 0.000679823 11 1 -0.000162308 0.000688949 -0.000192591 12 1 0.000225681 -0.000666868 0.000937152 13 1 0.004316302 -0.001749470 -0.001472051 14 1 0.002223295 -0.001444397 -0.001644714 15 1 -0.002139526 0.000130414 0.002194865 16 1 -0.002336162 0.000778748 0.004228472 ------------------------------------------------------------------- Cartesian Forces: Max 0.020724419 RMS 0.006158234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010014962 RMS 0.003753804 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.22479 0.00598 0.01357 0.01692 0.01959 Eigenvalues --- 0.02287 0.03700 0.04736 0.05511 0.05777 Eigenvalues --- 0.05875 0.06095 0.06564 0.07128 0.07451 Eigenvalues --- 0.07734 0.07888 0.07897 0.07940 0.08667 Eigenvalues --- 0.08820 0.09245 0.13611 0.15318 0.15361 Eigenvalues --- 0.15646 0.17996 0.31663 0.34416 0.34428 Eigenvalues --- 0.34428 0.34431 0.34435 0.34435 0.34437 Eigenvalues --- 0.34456 0.34593 0.38567 0.38909 0.40606 Eigenvalues --- 0.41485 0.509291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.59599 -0.54154 -0.17026 -0.16963 0.16835 R1 D35 D17 D20 D36 1 0.16759 -0.14324 0.14319 0.14012 -0.13986 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05382 0.16759 -0.00031 -0.22479 2 R2 -0.57892 -0.54154 -0.00015 0.00598 3 R3 0.00422 -0.00492 -0.02293 0.01357 4 R4 0.00310 -0.00462 0.00000 0.01692 5 R5 -0.05350 -0.16963 -0.00003 0.01959 6 R6 0.00009 0.02085 -0.00925 0.02287 7 R7 0.57985 0.59599 0.00000 0.03700 8 R8 -0.00397 -0.00576 -0.00002 0.04736 9 R9 -0.00289 -0.00199 -0.00374 0.05511 10 R10 -0.05334 -0.17026 -0.00018 0.05777 11 R11 -0.00289 -0.00203 0.00927 0.05875 12 R12 -0.00398 -0.00577 -0.00004 0.06095 13 R13 0.05400 0.16835 0.00083 0.06564 14 R14 0.00008 0.02135 -0.00214 0.07128 15 R15 0.00310 -0.00464 -0.00002 0.07451 16 R16 0.00421 -0.00493 0.00003 0.07734 17 A1 0.10896 0.10408 -0.00091 0.07888 18 A2 -0.02375 -0.01833 -0.00008 0.07897 19 A3 -0.00970 -0.01989 0.00058 0.07940 20 A4 0.03743 0.00100 -0.00061 0.08667 21 A5 0.00366 0.02388 0.00040 0.08820 22 A6 -0.01693 -0.00510 -0.00001 0.09245 23 A7 0.00040 -0.04722 -0.00002 0.13611 24 A8 -0.00920 0.02891 0.00178 0.15318 25 A9 0.00901 0.01628 0.00276 0.15361 26 A10 -0.11159 -0.10574 0.00670 0.15646 27 A11 0.02880 0.02426 0.00001 0.17996 28 A12 0.01254 0.02056 0.00757 0.31663 29 A13 -0.03725 -0.02610 -0.00097 0.34416 30 A14 0.00008 0.00923 -0.00011 0.34428 31 A15 0.01956 0.00582 0.00005 0.34428 32 A16 -0.11029 -0.10435 -0.00038 0.34431 33 A17 -0.00202 0.00650 -0.00002 0.34435 34 A18 -0.03653 -0.02492 -0.00004 0.34435 35 A19 0.01272 0.02113 -0.00015 0.34437 36 A20 0.02868 0.02371 -0.00127 0.34456 37 A21 0.01953 0.00585 -0.00001 0.34593 38 A22 -0.00004 -0.04766 0.00015 0.38567 39 A23 0.00922 0.01545 0.00650 0.38909 40 A24 -0.00899 0.03006 0.00013 0.40606 41 A25 0.11028 0.10623 -0.00198 0.41485 42 A26 0.00154 0.02109 -0.01896 0.50929 43 A27 0.03816 0.00166 0.000001000.00000 44 A28 -0.00947 -0.01978 0.000001000.00000 45 A29 -0.02389 -0.01852 0.000001000.00000 46 A30 -0.01701 -0.00503 0.000001000.00000 47 D1 0.06279 0.06629 0.000001000.00000 48 D2 0.06059 0.07131 0.000001000.00000 49 D3 0.17095 0.12930 0.000001000.00000 50 D4 0.16874 0.13433 0.000001000.00000 51 D5 -0.00386 -0.01921 0.000001000.00000 52 D6 -0.00606 -0.01419 0.000001000.00000 53 D7 0.00059 0.00036 0.000001000.00000 54 D8 -0.00932 -0.00138 0.000001000.00000 55 D9 0.00092 -0.00022 0.000001000.00000 56 D10 0.00008 0.00093 0.000001000.00000 57 D11 -0.00982 -0.00081 0.000001000.00000 58 D12 0.00041 0.00035 0.000001000.00000 59 D13 0.01008 0.00178 0.000001000.00000 60 D14 0.00018 0.00003 0.000001000.00000 61 D15 0.01041 0.00120 0.000001000.00000 62 D16 0.05857 0.04976 0.000001000.00000 63 D17 0.16805 0.14319 0.000001000.00000 64 D18 -0.00542 0.00134 0.000001000.00000 65 D19 0.05794 0.04669 0.000001000.00000 66 D20 0.16742 0.14012 0.000001000.00000 67 D21 -0.00605 -0.00174 0.000001000.00000 68 D22 -0.00058 -0.00068 0.000001000.00000 69 D23 -0.00978 0.00122 0.000001000.00000 70 D24 0.00145 0.00307 0.000001000.00000 71 D25 -0.00244 -0.00397 0.000001000.00000 72 D26 -0.01164 -0.00207 0.000001000.00000 73 D27 -0.00041 -0.00022 0.000001000.00000 74 D28 0.00907 -0.00184 0.000001000.00000 75 D29 -0.00013 0.00006 0.000001000.00000 76 D30 0.01110 0.00191 0.000001000.00000 77 D31 -0.06036 -0.05215 0.000001000.00000 78 D32 -0.05973 -0.04877 0.000001000.00000 79 D33 0.00541 -0.00134 0.000001000.00000 80 D34 0.00605 0.00204 0.000001000.00000 81 D35 -0.16800 -0.14324 0.000001000.00000 82 D36 -0.16737 -0.13986 0.000001000.00000 83 D37 -0.06099 -0.06406 0.000001000.00000 84 D38 0.00388 0.01933 0.000001000.00000 85 D39 -0.17098 -0.12930 0.000001000.00000 86 D40 -0.05879 -0.06972 0.000001000.00000 87 D41 0.00609 0.01367 0.000001000.00000 88 D42 -0.16878 -0.13496 0.000001000.00000 RFO step: Lambda0=4.255374477D-07 Lambda=-2.01953200D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.06163445 RMS(Int)= 0.00192977 Iteration 2 RMS(Cart)= 0.00277954 RMS(Int)= 0.00045799 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00045798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60595 -0.00462 0.00000 0.00136 0.00136 2.60731 R2 4.46929 -0.00229 0.00000 -0.17037 -0.17034 4.29894 R3 2.02719 -0.00069 0.00000 -0.00055 -0.00055 2.02663 R4 2.03041 -0.00064 0.00000 -0.00065 -0.00065 2.02976 R5 2.59219 -0.00254 0.00000 0.00108 0.00108 2.59328 R6 2.03546 -0.00210 0.00000 0.00032 0.00032 2.03578 R7 4.54904 -0.00166 0.00000 -0.17754 -0.17757 4.37147 R8 2.02865 -0.00066 0.00000 -0.00142 -0.00142 2.02723 R9 2.03181 -0.00055 0.00000 -0.00147 -0.00147 2.03034 R10 2.59229 -0.00244 0.00000 0.00114 0.00114 2.59343 R11 2.03173 -0.00055 0.00000 -0.00145 -0.00145 2.03028 R12 2.02872 -0.00066 0.00000 -0.00144 -0.00144 2.02728 R13 2.60584 -0.00469 0.00000 0.00134 0.00135 2.60718 R14 2.03548 -0.00210 0.00000 0.00030 0.00030 2.03578 R15 2.03047 -0.00064 0.00000 -0.00066 -0.00066 2.02981 R16 2.02713 -0.00069 0.00000 -0.00054 -0.00054 2.02659 A1 1.64928 0.00517 0.00000 0.05424 0.05382 1.70310 A2 2.11417 -0.00085 0.00000 -0.00347 -0.00456 2.10961 A3 2.08630 0.00023 0.00000 -0.00063 0.00001 2.08631 A4 1.67484 0.00292 0.00000 0.01698 0.01704 1.69188 A5 1.67942 -0.00670 0.00000 -0.04574 -0.04564 1.63377 A6 2.03434 0.00008 0.00000 -0.00502 -0.00500 2.02935 A7 2.12870 0.00452 0.00000 -0.00307 -0.00345 2.12525 A8 2.05921 -0.00285 0.00000 -0.00416 -0.00436 2.05485 A9 2.06076 -0.00252 0.00000 -0.00296 -0.00319 2.05757 A10 1.63316 0.00501 0.00000 0.05622 0.05581 1.68896 A11 2.11671 -0.00081 0.00000 -0.00290 -0.00305 2.11366 A12 2.08914 0.00001 0.00000 0.00134 0.00248 2.09162 A13 1.72516 0.00073 0.00000 -0.01061 -0.01060 1.71455 A14 1.71124 -0.00843 0.00000 -0.07397 -0.07392 1.63732 A15 2.00550 0.00172 0.00000 0.01138 0.01019 2.01569 A16 1.63447 0.00498 0.00000 0.05581 0.05539 1.68986 A17 1.70782 -0.00834 0.00000 -0.07291 -0.07285 1.63497 A18 1.72741 0.00068 0.00000 -0.01113 -0.01113 1.71628 A19 2.09027 0.00000 0.00000 0.00118 0.00230 2.09256 A20 2.11546 -0.00080 0.00000 -0.00271 -0.00283 2.11263 A21 2.00553 0.00171 0.00000 0.01132 0.01014 2.01567 A22 2.12870 0.00452 0.00000 -0.00308 -0.00345 2.12525 A23 2.06022 -0.00244 0.00000 -0.00278 -0.00301 2.05721 A24 2.05972 -0.00292 0.00000 -0.00433 -0.00453 2.05518 A25 1.64836 0.00518 0.00000 0.05454 0.05413 1.70249 A26 1.68215 -0.00678 0.00000 -0.04665 -0.04657 1.63558 A27 1.67293 0.00296 0.00000 0.01739 0.01745 1.69039 A28 2.08523 0.00024 0.00000 -0.00049 0.00019 2.08541 A29 2.11523 -0.00085 0.00000 -0.00356 -0.00467 2.11056 A30 2.03440 0.00008 0.00000 -0.00502 -0.00499 2.02941 D1 1.44514 -0.00992 0.00000 -0.10062 -0.10072 1.34442 D2 -1.41170 -0.00603 0.00000 -0.05906 -0.05909 -1.47079 D3 -3.09721 -0.00339 0.00000 -0.04720 -0.04737 3.13860 D4 0.32913 0.00050 0.00000 -0.00563 -0.00573 0.32339 D5 -0.29602 -0.00520 0.00000 -0.07923 -0.07928 -0.37530 D6 3.13032 -0.00131 0.00000 -0.03767 -0.03765 3.09267 D7 0.00476 -0.00002 0.00000 -0.00060 -0.00062 0.00415 D8 -2.09575 -0.00012 0.00000 -0.00240 -0.00160 -2.09735 D9 2.13438 0.00045 0.00000 0.00773 0.00871 2.14309 D10 -2.12422 -0.00050 0.00000 -0.00910 -0.01008 -2.13430 D11 2.05845 -0.00060 0.00000 -0.01089 -0.01106 2.04739 D12 0.00539 -0.00003 0.00000 -0.00076 -0.00075 0.00464 D13 2.10610 0.00007 0.00000 0.00101 0.00021 2.10631 D14 0.00559 -0.00003 0.00000 -0.00078 -0.00078 0.00481 D15 -2.04747 0.00054 0.00000 0.00935 0.00953 -2.03793 D16 -1.44136 0.01001 0.00000 0.10018 0.10025 -1.34110 D17 3.05108 0.00613 0.00000 0.07757 0.07771 3.12879 D18 0.32781 0.00318 0.00000 0.04767 0.04768 0.37549 D19 1.41525 0.00607 0.00000 0.05839 0.05837 1.47362 D20 -0.37549 0.00218 0.00000 0.03578 0.03583 -0.33966 D21 -3.09876 -0.00077 0.00000 0.00587 0.00580 -3.09297 D22 0.00474 -0.00002 0.00000 -0.00058 -0.00059 0.00415 D23 2.11180 -0.00033 0.00000 0.00032 -0.00086 2.11093 D24 -2.13137 -0.00045 0.00000 -0.00853 -0.00863 -2.14001 D25 2.14145 0.00039 0.00000 0.00721 0.00730 2.14875 D26 -2.03468 0.00008 0.00000 0.00810 0.00703 -2.02766 D27 0.00533 -0.00003 0.00000 -0.00075 -0.00074 0.00459 D28 -2.10144 0.00028 0.00000 -0.00169 -0.00052 -2.10196 D29 0.00562 -0.00003 0.00000 -0.00080 -0.00079 0.00483 D30 2.04564 -0.00015 0.00000 -0.00965 -0.00856 2.03707 D31 1.43658 -0.00996 0.00000 -0.09958 -0.09965 1.33693 D32 -1.41996 -0.00601 0.00000 -0.05779 -0.05777 -1.47774 D33 -0.32959 -0.00321 0.00000 -0.04804 -0.04804 -0.37763 D34 3.09706 0.00075 0.00000 -0.00626 -0.00617 3.09089 D35 -3.05261 -0.00615 0.00000 -0.07785 -0.07799 -3.13059 D36 0.37404 -0.00220 0.00000 -0.03607 -0.03611 0.33793 D37 -1.44931 0.00997 0.00000 0.10108 0.10118 -1.34813 D38 0.29430 0.00517 0.00000 0.07880 0.07885 0.37314 D39 3.09569 0.00337 0.00000 0.04694 0.04711 -3.14039 D40 1.40731 0.00609 0.00000 0.05955 0.05958 1.46690 D41 -3.13227 0.00130 0.00000 0.03727 0.03725 -3.09501 D42 -0.33087 -0.00051 0.00000 0.00541 0.00551 -0.32536 Item Value Threshold Converged? Maximum Force 0.010015 0.000450 NO RMS Force 0.003754 0.000300 NO Maximum Displacement 0.174685 0.001800 NO RMS Displacement 0.061563 0.001200 NO Predicted change in Energy=-1.023505D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.227352 -1.631709 2.126402 2 6 0 -1.813489 -0.329953 2.320838 3 6 0 -2.038089 0.647174 1.383827 4 6 0 -0.361352 0.013392 -0.078416 5 6 0 0.095024 -1.056071 0.650556 6 6 0 -0.584356 -2.256447 0.682293 7 1 0 -2.041825 -2.384607 2.867259 8 1 0 -1.053740 -0.151033 3.063344 9 1 0 0.810793 -0.863919 1.432418 10 1 0 -1.272647 -2.495412 -0.106949 11 1 0 -0.215985 -3.083204 1.257505 12 1 0 -3.015054 -1.837878 1.425891 13 1 0 -1.721951 1.658559 1.551106 14 1 0 -2.818673 0.521029 0.656411 15 1 0 -1.039731 -0.146286 -0.896092 16 1 0 0.181536 0.938355 -0.102848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379731 0.000000 3 C 2.404278 1.372302 0.000000 4 C 3.324085 2.825422 2.313284 0.000000 5 C 2.811212 2.638088 2.826464 1.372381 0.000000 6 C 2.274903 2.811934 3.322124 2.404283 1.379662 7 H 1.072448 2.138297 3.375246 4.153480 3.353343 8 H 2.108940 1.077286 2.104009 3.221350 2.821400 9 H 3.209586 2.821571 3.225196 2.103858 1.077290 10 H 2.577849 3.297858 3.561483 2.669339 2.125099 11 H 2.628197 3.356052 4.153522 3.375608 2.138781 12 H 1.074103 2.125683 2.670528 3.568232 3.299236 13 H 3.378204 2.134255 1.072765 2.685730 3.388451 14 H 2.672980 2.122471 1.074411 2.614592 3.313142 15 H 3.571050 3.313770 2.612341 1.074378 2.123087 16 H 4.168637 3.385703 2.687326 1.072791 2.133738 6 7 8 9 10 6 C 0.000000 7 H 2.629585 0.000000 8 H 3.212863 2.450227 0.000000 9 H 2.109090 3.536763 2.577714 0.000000 10 H 1.074129 3.074058 3.949024 3.061395 0.000000 11 H 1.072424 2.532398 3.544082 2.451549 1.823122 12 H 2.576127 1.823083 3.061609 3.947878 2.412039 13 H 4.168480 4.264008 2.451120 3.576559 4.495164 14 H 3.564718 3.732836 3.059409 3.961475 3.474454 15 H 2.674219 4.491891 3.959463 3.059639 2.489054 16 H 3.377839 4.980658 3.568956 2.449734 3.728997 11 12 13 14 15 11 H 0.000000 12 H 3.068221 0.000000 13 H 4.983819 3.729996 0.000000 14 H 4.486178 2.488998 1.815834 0.000000 15 H 3.733902 3.486401 3.116355 2.453611 0.000000 16 H 4.263980 4.501411 2.622503 3.122801 1.815812 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 -1.139597 1.201763 0.193683 2 6 0 -1.318943 -0.004446 -0.451726 3 6 0 -1.154569 -1.202466 0.197074 4 6 0 1.158709 -1.199765 0.192835 5 6 0 1.319138 0.001259 -0.451552 6 6 0 1.135301 1.204399 0.198161 7 1 0 -1.269187 2.129697 -0.328130 8 1 0 -1.288589 -0.006222 -1.528583 9 1 0 1.289109 0.002935 -1.528422 10 1 0 1.202682 1.242412 1.269501 11 1 0 1.263188 2.135190 -0.318913 12 1 0 -1.209351 1.244775 1.264655 13 1 0 -1.308102 -2.134104 -0.312143 14 1 0 -1.223983 -1.244177 1.268429 15 1 0 1.229623 -1.246489 1.263852 16 1 0 1.314380 -2.128482 -0.321102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5026717 3.6295815 2.3522002 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 227.4874869126 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= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000019 -0.000212 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724500. 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) = -231.593866935 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 0.014323261 -0.002184380 -0.006850137 2 6 -0.014861308 0.002120190 0.001859051 3 6 0.007361229 -0.001293011 -0.001247256 4 6 -0.002068477 0.002218507 0.006925837 5 6 0.003233334 -0.004679807 -0.014002077 6 6 -0.007735631 0.006188859 0.012595161 7 1 -0.000978854 0.000508300 0.000498934 8 1 -0.005267698 0.001376881 0.002778612 9 1 0.003338544 -0.001937509 -0.004746729 10 1 0.001378327 -0.001115218 -0.000419299 11 1 0.000760321 -0.000100733 -0.000968847 12 1 -0.000906205 -0.000179960 0.001576783 13 1 0.001625122 -0.000645313 -0.000161116 14 1 0.000332726 -0.000257626 0.000105097 15 1 0.000006806 -0.000200666 0.000407954 16 1 -0.000541498 0.000181486 0.001648030 ------------------------------------------------------------------- Cartesian Forces: Max 0.014861308 RMS 0.004950601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007064417 RMS 0.002525635 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.22437 0.00594 0.01505 0.01606 0.01974 Eigenvalues --- 0.02283 0.03824 0.04981 0.05381 0.05808 Eigenvalues --- 0.06168 0.06203 0.06535 0.06857 0.07122 Eigenvalues --- 0.07919 0.07994 0.08015 0.08049 0.08871 Eigenvalues --- 0.08948 0.09072 0.14339 0.15153 0.15188 Eigenvalues --- 0.15746 0.18395 0.31498 0.34417 0.34428 Eigenvalues --- 0.34428 0.34431 0.34435 0.34435 0.34437 Eigenvalues --- 0.34457 0.34593 0.38509 0.38818 0.40585 Eigenvalues --- 0.41457 0.508001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.59015 -0.55329 -0.16962 -0.16899 0.16804 R1 D35 D17 D20 D36 1 0.16729 -0.14463 0.14458 0.14072 -0.14050 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05382 0.16729 0.00220 -0.22437 2 R2 -0.57885 -0.55329 -0.00011 0.00594 3 R3 0.00432 -0.00494 -0.01628 0.01505 4 R4 0.00320 -0.00463 -0.00003 0.01606 5 R5 -0.05312 -0.16899 0.00003 0.01974 6 R6 0.00016 0.02096 -0.00590 0.02283 7 R7 0.58247 0.59015 0.00000 0.03824 8 R8 -0.00387 -0.00582 -0.00002 0.04981 9 R9 -0.00279 -0.00204 -0.00119 0.05381 10 R10 -0.05296 -0.16962 -0.00004 0.05808 11 R11 -0.00280 -0.00208 0.00002 0.06168 12 R12 -0.00388 -0.00583 -0.00525 0.06203 13 R13 0.05401 0.16804 -0.00047 0.06535 14 R14 0.00015 0.02146 -0.00138 0.06857 15 R15 0.00319 -0.00465 -0.00001 0.07122 16 R16 0.00431 -0.00495 -0.00001 0.07919 17 A1 0.10770 0.10624 -0.00024 0.07994 18 A2 -0.02879 -0.02217 0.00001 0.08015 19 A3 -0.00954 -0.01969 -0.00011 0.08049 20 A4 0.03886 0.00261 0.00001 0.08871 21 A5 0.00413 0.02129 0.00031 0.08948 22 A6 -0.01700 -0.00595 -0.00013 0.09072 23 A7 0.00060 -0.04572 -0.00002 0.14339 24 A8 -0.00861 0.02794 0.00058 0.15153 25 A9 0.00850 0.01504 0.00115 0.15188 26 A10 -0.11219 -0.09865 -0.00550 0.15746 27 A11 0.03037 0.02412 0.00001 0.18395 28 A12 0.00889 0.01786 0.00496 0.31498 29 A13 -0.03779 -0.03005 -0.00031 0.34417 30 A14 0.00189 0.00582 -0.00004 0.34428 31 A15 0.01732 0.00515 0.00003 0.34428 32 A16 -0.11087 -0.09727 -0.00016 0.34431 33 A17 -0.00022 0.00314 -0.00003 0.34435 34 A18 -0.03708 -0.02889 -0.00001 0.34435 35 A19 0.00914 0.01846 -0.00020 0.34437 36 A20 0.03019 0.02354 -0.00041 0.34457 37 A21 0.01729 0.00518 0.00000 0.34593 38 A22 0.00007 -0.04623 0.00014 0.38509 39 A23 0.00876 0.01424 0.00469 0.38818 40 A24 -0.00835 0.02912 0.00007 0.40585 41 A25 0.10903 0.10838 0.00027 0.41457 42 A26 0.00204 0.01847 -0.01210 0.50800 43 A27 0.03957 0.00328 0.000001000.00000 44 A28 -0.00925 -0.01952 0.000001000.00000 45 A29 -0.02900 -0.02240 0.000001000.00000 46 A30 -0.01703 -0.00587 0.000001000.00000 47 D1 0.06344 0.06084 0.000001000.00000 48 D2 0.06023 0.06698 0.000001000.00000 49 D3 0.17138 0.12627 0.000001000.00000 50 D4 0.16817 0.13240 0.000001000.00000 51 D5 -0.00316 -0.02274 0.000001000.00000 52 D6 -0.00637 -0.01660 0.000001000.00000 53 D7 0.00048 0.00017 0.000001000.00000 54 D8 -0.00715 -0.00003 0.000001000.00000 55 D9 0.00451 0.00239 0.000001000.00000 56 D10 -0.00356 -0.00186 0.000001000.00000 57 D11 -0.01119 -0.00206 0.000001000.00000 58 D12 0.00047 0.00036 0.000001000.00000 59 D13 0.00785 0.00024 0.000001000.00000 60 D14 0.00022 0.00004 0.000001000.00000 61 D15 0.01187 0.00246 0.000001000.00000 62 D16 0.05587 0.05089 0.000001000.00000 63 D17 0.16595 0.14458 0.000001000.00000 64 D18 -0.00711 0.00244 0.000001000.00000 65 D19 0.05602 0.04702 0.000001000.00000 66 D20 0.16611 0.14072 0.000001000.00000 67 D21 -0.00695 -0.00143 0.000001000.00000 68 D22 -0.00046 -0.00057 0.000001000.00000 69 D23 -0.00737 0.00460 0.000001000.00000 70 D24 0.00488 0.00632 0.000001000.00000 71 D25 -0.00578 -0.00718 0.000001000.00000 72 D26 -0.01268 -0.00202 0.000001000.00000 73 D27 -0.00043 -0.00029 0.000001000.00000 74 D28 0.00675 -0.00519 0.000001000.00000 75 D29 -0.00016 -0.00002 0.000001000.00000 76 D30 0.01209 0.00170 0.000001000.00000 77 D31 -0.05760 -0.05319 0.000001000.00000 78 D32 -0.05777 -0.04905 0.000001000.00000 79 D33 0.00712 -0.00244 0.000001000.00000 80 D34 0.00694 0.00169 0.000001000.00000 81 D35 -0.16589 -0.14463 0.000001000.00000 82 D36 -0.16606 -0.14050 0.000001000.00000 83 D37 -0.06171 -0.05863 0.000001000.00000 84 D38 0.00319 0.02284 0.000001000.00000 85 D39 -0.17142 -0.12629 0.000001000.00000 86 D40 -0.05848 -0.06540 0.000001000.00000 87 D41 0.00642 0.01608 0.000001000.00000 88 D42 -0.16819 -0.13305 0.000001000.00000 RFO step: Lambda0=2.152035562D-05 Lambda=-1.18724664D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.05788514 RMS(Int)= 0.00205103 Iteration 2 RMS(Cart)= 0.00293684 RMS(Int)= 0.00050615 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00050613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60731 -0.00160 0.00000 0.00193 0.00193 2.60924 R2 4.29894 -0.00238 0.00000 -0.16836 -0.16835 4.13059 R3 2.02663 -0.00018 0.00000 0.00052 0.00052 2.02715 R4 2.02976 -0.00033 0.00000 -0.00031 -0.00031 2.02945 R5 2.59328 -0.00220 0.00000 0.00351 0.00351 2.59679 R6 2.03578 -0.00157 0.00000 0.00013 0.00013 2.03591 R7 4.37147 0.00014 0.00000 -0.18973 -0.18973 4.18174 R8 2.02723 -0.00015 0.00000 -0.00022 -0.00022 2.02702 R9 2.03034 -0.00028 0.00000 -0.00116 -0.00116 2.02919 R10 2.59343 -0.00216 0.00000 0.00343 0.00342 2.59685 R11 2.03028 -0.00028 0.00000 -0.00114 -0.00114 2.02914 R12 2.02728 -0.00016 0.00000 -0.00023 -0.00023 2.02705 R13 2.60718 -0.00164 0.00000 0.00195 0.00195 2.60913 R14 2.03578 -0.00157 0.00000 0.00011 0.00011 2.03589 R15 2.02981 -0.00033 0.00000 -0.00031 -0.00031 2.02950 R16 2.02659 -0.00018 0.00000 0.00053 0.00053 2.02712 A1 1.70310 0.00359 0.00000 0.05534 0.05480 1.75790 A2 2.10961 -0.00085 0.00000 -0.00639 -0.00826 2.10135 A3 2.08631 -0.00002 0.00000 -0.00450 -0.00433 2.08198 A4 1.69188 0.00272 0.00000 0.03052 0.03055 1.72244 A5 1.63377 -0.00386 0.00000 -0.03236 -0.03206 1.60171 A6 2.02935 -0.00008 0.00000 -0.00929 -0.00932 2.02002 A7 2.12525 0.00234 0.00000 -0.00911 -0.00951 2.11574 A8 2.05485 -0.00153 0.00000 -0.00171 -0.00187 2.05298 A9 2.05757 -0.00144 0.00000 -0.00024 -0.00042 2.05715 A10 1.68896 0.00314 0.00000 0.06000 0.05944 1.74841 A11 2.11366 -0.00064 0.00000 -0.00485 -0.00582 2.10784 A12 2.09162 -0.00011 0.00000 -0.00406 -0.00308 2.08854 A13 1.71455 0.00160 0.00000 0.01091 0.01090 1.72545 A14 1.63732 -0.00484 0.00000 -0.05711 -0.05680 1.58053 A15 2.01569 0.00071 0.00000 0.00240 0.00226 2.01795 A16 1.68986 0.00313 0.00000 0.05949 0.05892 1.74878 A17 1.63497 -0.00479 0.00000 -0.05588 -0.05556 1.57941 A18 1.71628 0.00156 0.00000 0.01030 0.01028 1.72656 A19 2.09256 -0.00012 0.00000 -0.00431 -0.00336 2.08920 A20 2.11263 -0.00063 0.00000 -0.00461 -0.00555 2.10708 A21 2.01567 0.00071 0.00000 0.00239 0.00225 2.01791 A22 2.12525 0.00234 0.00000 -0.00909 -0.00948 2.11577 A23 2.05721 -0.00140 0.00000 -0.00014 -0.00034 2.05687 A24 2.05518 -0.00158 0.00000 -0.00181 -0.00197 2.05321 A25 1.70249 0.00360 0.00000 0.05557 0.05503 1.75752 A26 1.63558 -0.00390 0.00000 -0.03314 -0.03285 1.60273 A27 1.69039 0.00275 0.00000 0.03097 0.03102 1.72141 A28 2.08541 -0.00001 0.00000 -0.00426 -0.00407 2.08135 A29 2.11056 -0.00085 0.00000 -0.00657 -0.00848 2.10209 A30 2.02941 -0.00009 0.00000 -0.00931 -0.00933 2.02008 D1 1.34442 -0.00681 0.00000 -0.10633 -0.10638 1.23805 D2 -1.47079 -0.00430 0.00000 -0.06788 -0.06787 -1.53866 D3 3.13860 -0.00148 0.00000 -0.03594 -0.03625 3.10235 D4 0.32339 0.00103 0.00000 0.00250 0.00225 0.32564 D5 -0.37530 -0.00442 0.00000 -0.10028 -0.10019 -0.47549 D6 3.09267 -0.00191 0.00000 -0.06184 -0.06169 3.03098 D7 0.00415 -0.00002 0.00000 -0.00085 -0.00086 0.00329 D8 -2.09735 0.00019 0.00000 0.00135 0.00209 -2.09526 D9 2.14309 0.00057 0.00000 0.01222 0.01357 2.15667 D10 -2.13430 -0.00060 0.00000 -0.01411 -0.01546 -2.14976 D11 2.04739 -0.00040 0.00000 -0.01191 -0.01251 2.03488 D12 0.00464 -0.00002 0.00000 -0.00104 -0.00102 0.00362 D13 2.10631 -0.00023 0.00000 -0.00326 -0.00401 2.10230 D14 0.00481 -0.00002 0.00000 -0.00106 -0.00106 0.00375 D15 -2.03793 0.00035 0.00000 0.00981 0.01042 -2.02751 D16 -1.34110 0.00706 0.00000 0.10466 0.10473 -1.23637 D17 3.12879 0.00328 0.00000 0.05384 0.05401 -3.10038 D18 0.37549 0.00325 0.00000 0.07281 0.07280 0.44829 D19 1.47362 0.00454 0.00000 0.06590 0.06588 1.53950 D20 -0.33966 0.00075 0.00000 0.01507 0.01516 -0.32451 D21 -3.09297 0.00072 0.00000 0.03404 0.03394 -3.05903 D22 0.00415 -0.00002 0.00000 -0.00084 -0.00086 0.00328 D23 2.11093 -0.00053 0.00000 -0.00646 -0.00745 2.10348 D24 -2.14001 -0.00051 0.00000 -0.01346 -0.01438 -2.15438 D25 2.14875 0.00048 0.00000 0.01164 0.01255 2.16129 D26 -2.02766 -0.00004 0.00000 0.00602 0.00596 -2.02170 D27 0.00459 -0.00002 0.00000 -0.00098 -0.00097 0.00362 D28 -2.10196 0.00049 0.00000 0.00455 0.00553 -2.09643 D29 0.00483 -0.00002 0.00000 -0.00107 -0.00106 0.00377 D30 2.03707 0.00000 0.00000 -0.00807 -0.00799 2.02909 D31 1.33693 -0.00703 0.00000 -0.10364 -0.10372 1.23322 D32 -1.47774 -0.00449 0.00000 -0.06495 -0.06493 -1.54267 D33 -0.37763 -0.00326 0.00000 -0.07290 -0.07288 -0.45051 D34 3.09089 -0.00073 0.00000 -0.03420 -0.03409 3.05679 D35 -3.13059 -0.00329 0.00000 -0.05388 -0.05405 3.09855 D36 0.33793 -0.00076 0.00000 -0.01518 -0.01526 0.32266 D37 -1.34813 0.00684 0.00000 0.10684 0.10689 -1.24124 D38 0.37314 0.00440 0.00000 0.10004 0.09995 0.47310 D39 -3.14039 0.00146 0.00000 0.03577 0.03608 -3.10431 D40 1.46690 0.00434 0.00000 0.06849 0.06848 1.53538 D41 -3.09501 0.00191 0.00000 0.06169 0.06155 -3.03347 D42 -0.32536 -0.00104 0.00000 -0.00258 -0.00233 -0.32769 Item Value Threshold Converged? Maximum Force 0.007064 0.000450 NO RMS Force 0.002526 0.000300 NO Maximum Displacement 0.185215 0.001800 NO RMS Displacement 0.057719 0.001200 NO Predicted change in Energy=-6.619798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190932 -1.640507 2.101537 2 6 0 -1.844331 -0.323829 2.331100 3 6 0 -1.997374 0.633273 1.357011 4 6 0 -0.394141 0.026665 -0.042457 5 6 0 0.108187 -1.066271 0.622046 6 6 0 -0.611711 -2.240788 0.714632 7 1 0 -2.032496 -2.383484 2.858909 8 1 0 -1.151752 -0.121749 3.131223 9 1 0 0.889066 -0.900326 1.345489 10 1 0 -1.326778 -2.479717 -0.050213 11 1 0 -0.222335 -3.074919 1.265368 12 1 0 -2.954975 -1.864681 1.380890 13 1 0 -1.690852 1.646492 1.530248 14 1 0 -2.734592 0.496161 0.588406 15 1 0 -1.116608 -0.111986 -0.824637 16 1 0 0.154734 0.947656 -0.076007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380750 0.000000 3 C 2.400387 1.374161 0.000000 4 C 3.256475 2.803510 2.212881 0.000000 5 C 2.793669 2.698965 2.803928 1.374193 0.000000 6 C 2.185814 2.794111 3.254680 2.400388 1.380694 7 H 1.072721 2.134518 3.370127 4.112293 3.364689 8 H 2.108737 1.077357 2.105460 3.266228 2.962353 9 H 3.256664 2.962302 3.268577 2.105309 1.077348 10 H 2.465981 3.253670 3.481478 2.674289 2.123414 11 H 2.575284 3.366771 4.112159 3.370422 2.134895 12 H 1.073940 2.123830 2.675321 3.487259 3.255190 13 H 3.373546 2.132390 1.072651 2.603594 3.379417 14 H 2.674038 2.121776 1.073798 2.469033 3.244028 15 H 3.471749 3.245479 2.467944 1.073773 2.122186 16 H 4.116119 3.377440 2.604601 1.072667 2.131982 6 7 8 9 10 6 C 0.000000 7 H 2.576221 0.000000 8 H 3.259123 2.442399 0.000000 9 H 2.108826 3.609117 2.821341 0.000000 10 H 1.073963 2.995044 3.963859 3.058173 0.000000 11 H 1.072705 2.508812 3.614753 2.443458 1.817914 12 H 2.465004 1.817874 3.058282 3.963317 2.253298 13 H 4.115911 4.257085 2.445492 3.629931 4.433510 14 H 3.466043 3.733695 3.058286 3.956545 3.353450 15 H 2.675083 4.423468 3.956028 3.058374 2.500010 16 H 3.373237 4.949162 3.624480 2.444368 3.733956 11 12 13 14 15 11 H 0.000000 12 H 2.990876 0.000000 13 H 4.951609 3.734789 0.000000 14 H 4.418407 2.500035 1.816513 0.000000 15 H 3.734543 3.363909 2.994576 2.232579 0.000000 16 H 4.257062 4.438702 2.544526 2.998916 1.816480 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 -1.095623 1.199027 0.187780 2 6 0 -1.349474 -0.004830 -0.438927 3 6 0 -1.103719 -1.201345 0.190575 4 6 0 1.109156 -1.197550 0.187354 5 6 0 1.349483 0.001810 -0.438894 6 6 0 1.090186 1.202761 0.191025 7 1 0 -1.258483 2.124908 -0.328893 8 1 0 -1.410674 -0.004971 -1.514544 9 1 0 1.410650 0.004582 -1.514501 10 1 0 1.122797 1.250655 1.263424 11 1 0 1.250311 2.131188 -0.321889 12 1 0 -1.130497 1.250831 1.259903 13 1 0 -1.268094 -2.132149 -0.316540 14 1 0 -1.112524 -1.249137 1.263273 15 1 0 1.120052 -1.249351 1.259820 16 1 0 1.276415 -2.125794 -0.323530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5326276 3.7417564 2.3954699 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 228.9207939102 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= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 -0.000038 -0.000236 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.600056778 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 0.009731187 -0.003405670 -0.004401614 2 6 -0.008475769 0.002330138 -0.000114781 3 6 0.005021923 -0.000435663 0.000326110 4 6 -0.000150832 0.001511323 0.004805593 5 6 0.001226789 -0.001331439 -0.008601773 6 6 -0.005803175 0.002491924 0.009259804 7 1 -0.001304722 0.000216269 0.000713032 8 1 -0.003953034 0.001051690 0.001423906 9 1 0.001911753 -0.001210124 -0.003690640 10 1 0.002075186 -0.001270234 -0.001279952 11 1 0.000832840 -0.000558029 -0.001120437 12 1 -0.001771804 0.000233428 0.002083710 13 1 -0.000131016 0.000152152 0.000385041 14 1 -0.001711761 0.000878313 0.001837407 15 1 0.002115014 -0.000615009 -0.001501085 16 1 0.000387422 -0.000039070 -0.000124321 ------------------------------------------------------------------- Cartesian Forces: Max 0.009731187 RMS 0.003317928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004050359 RMS 0.001522363 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 --- -0.22357 0.00590 0.01503 0.01626 0.01991 Eigenvalues --- 0.02346 0.03958 0.05141 0.05177 0.06012 Eigenvalues --- 0.06259 0.06374 0.06488 0.06755 0.06818 Eigenvalues --- 0.07973 0.08115 0.08171 0.08190 0.08653 Eigenvalues --- 0.09303 0.09459 0.14973 0.14991 0.15164 Eigenvalues --- 0.15881 0.18803 0.31313 0.34417 0.34428 Eigenvalues --- 0.34428 0.34431 0.34435 0.34435 0.34438 Eigenvalues --- 0.34458 0.34593 0.38472 0.38756 0.40586 Eigenvalues --- 0.41418 0.506061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.57955 -0.56906 -0.16880 -0.16815 0.16736 R1 D35 D17 D20 D36 1 0.16663 -0.14600 0.14597 0.14064 -0.14045 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05348 0.16663 0.00402 -0.22357 2 R2 -0.57952 -0.56906 -0.00010 0.00590 3 R3 0.00429 -0.00496 0.00000 0.01503 4 R4 0.00318 -0.00463 -0.00810 0.01626 5 R5 -0.05293 -0.16815 0.00002 0.01991 6 R6 0.00014 0.02117 -0.00343 0.02346 7 R7 0.58452 0.57955 0.00000 0.03958 8 R8 -0.00390 -0.00588 -0.00001 0.05141 9 R9 -0.00281 -0.00207 0.00011 0.05177 10 R10 -0.05273 -0.16880 0.00000 0.06012 11 R11 -0.00281 -0.00212 0.00000 0.06259 12 R12 -0.00391 -0.00589 0.00035 0.06374 13 R13 0.05368 0.16736 -0.00054 0.06488 14 R14 0.00013 0.02166 -0.00001 0.06755 15 R15 0.00317 -0.00465 0.00072 0.06818 16 R16 0.00428 -0.00496 0.00000 0.07973 17 A1 0.10759 0.10948 0.00034 0.08115 18 A2 -0.03568 -0.02797 -0.00002 0.08171 19 A3 -0.01106 -0.02114 0.00034 0.08190 20 A4 0.03974 0.00539 0.00001 0.08653 21 A5 0.00397 0.01853 0.00118 0.09303 22 A6 -0.01827 -0.00826 0.00091 0.09459 23 A7 0.00063 -0.04452 0.00017 0.14973 24 A8 -0.00786 0.02707 0.00023 0.14991 25 A9 0.00777 0.01374 -0.00002 0.15164 26 A10 -0.11225 -0.09068 -0.00282 0.15881 27 A11 0.03509 0.02617 0.00001 0.18803 28 A12 0.00781 0.01730 0.00438 0.31313 29 A13 -0.03868 -0.03288 -0.00006 0.34417 30 A14 0.00219 0.00113 -0.00001 0.34428 31 A15 0.01684 0.00571 -0.00002 0.34428 32 A16 -0.11092 -0.08935 -0.00011 0.34431 33 A17 0.00009 -0.00146 -0.00004 0.34435 34 A18 -0.03799 -0.03174 -0.00001 0.34435 35 A19 0.00814 0.01795 -0.00037 0.34438 36 A20 0.03482 0.02554 0.00016 0.34458 37 A21 0.01683 0.00576 0.00000 0.34593 38 A22 -0.00001 -0.04514 0.00018 0.38472 39 A23 0.00809 0.01298 0.00517 0.38756 40 A24 -0.00754 0.02829 0.00011 0.40586 41 A25 0.10891 0.11160 0.00246 0.41418 42 A26 0.00191 0.01568 -0.00684 0.50606 43 A27 0.04041 0.00609 0.000001000.00000 44 A28 -0.01074 -0.02094 0.000001000.00000 45 A29 -0.03595 -0.02827 0.000001000.00000 46 A30 -0.01827 -0.00816 0.000001000.00000 47 D1 0.06248 0.05286 0.000001000.00000 48 D2 0.05925 0.06082 0.000001000.00000 49 D3 0.16961 0.12230 0.000001000.00000 50 D4 0.16638 0.13025 0.000001000.00000 51 D5 -0.00308 -0.02824 0.000001000.00000 52 D6 -0.00631 -0.02028 0.000001000.00000 53 D7 0.00036 -0.00006 0.000001000.00000 54 D8 -0.00507 0.00133 0.000001000.00000 55 D9 0.00868 0.00605 0.000001000.00000 56 D10 -0.00780 -0.00577 0.000001000.00000 57 D11 -0.01323 -0.00438 0.000001000.00000 58 D12 0.00052 0.00035 0.000001000.00000 59 D13 0.00567 -0.00140 0.000001000.00000 60 D14 0.00024 0.00000 0.000001000.00000 61 D15 0.01399 0.00472 0.000001000.00000 62 D16 0.05450 0.05414 0.000001000.00000 63 D17 0.16472 0.14597 0.000001000.00000 64 D18 -0.00766 0.00587 0.000001000.00000 65 D19 0.05459 0.04881 0.000001000.00000 66 D20 0.16481 0.14064 0.000001000.00000 67 D21 -0.00757 0.00054 0.000001000.00000 68 D22 -0.00033 -0.00047 0.000001000.00000 69 D23 -0.00477 0.00727 0.000001000.00000 70 D24 0.00907 0.01012 0.000001000.00000 71 D25 -0.00987 -0.01102 0.000001000.00000 72 D26 -0.01432 -0.00328 0.000001000.00000 73 D27 -0.00048 -0.00042 0.000001000.00000 74 D28 0.00425 -0.00787 0.000001000.00000 75 D29 -0.00019 -0.00013 0.000001000.00000 76 D30 0.01365 0.00272 0.000001000.00000 77 D31 -0.05616 -0.05630 0.000001000.00000 78 D32 -0.05630 -0.05075 0.000001000.00000 79 D33 0.00768 -0.00586 0.000001000.00000 80 D34 0.00754 -0.00032 0.000001000.00000 81 D35 -0.16465 -0.14600 0.000001000.00000 82 D36 -0.16479 -0.14045 0.000001000.00000 83 D37 -0.06085 -0.05067 0.000001000.00000 84 D38 0.00309 0.02831 0.000001000.00000 85 D39 -0.16967 -0.12234 0.000001000.00000 86 D40 -0.05756 -0.05924 0.000001000.00000 87 D41 0.00638 0.01974 0.000001000.00000 88 D42 -0.16638 -0.13092 0.000001000.00000 RFO step: Lambda0=7.224408779D-05 Lambda=-3.99401031D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03901515 RMS(Int)= 0.00145911 Iteration 2 RMS(Cart)= 0.00195941 RMS(Int)= 0.00053620 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00053619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60924 0.00134 0.00000 0.00517 0.00517 2.61441 R2 4.13059 -0.00047 0.00000 -0.11792 -0.11788 4.01271 R3 2.02715 0.00016 0.00000 0.00178 0.00178 2.02893 R4 2.02945 -0.00019 0.00000 -0.00018 -0.00018 2.02927 R5 2.59679 -0.00104 0.00000 0.01136 0.01136 2.60814 R6 2.03591 -0.00129 0.00000 -0.00011 -0.00011 2.03580 R7 4.18174 0.00405 0.00000 -0.15559 -0.15563 4.02611 R8 2.02702 0.00017 0.00000 0.00124 0.00124 2.02826 R9 2.02919 -0.00025 0.00000 -0.00139 -0.00139 2.02779 R10 2.59685 -0.00099 0.00000 0.01134 0.01133 2.60818 R11 2.02914 -0.00025 0.00000 -0.00137 -0.00137 2.02777 R12 2.02705 0.00017 0.00000 0.00123 0.00123 2.02827 R13 2.60913 0.00131 0.00000 0.00520 0.00521 2.61434 R14 2.03589 -0.00128 0.00000 -0.00012 -0.00012 2.03577 R15 2.02950 -0.00019 0.00000 -0.00020 -0.00020 2.02930 R16 2.02712 0.00016 0.00000 0.00180 0.00180 2.02892 A1 1.75790 0.00171 0.00000 0.04148 0.04089 1.79879 A2 2.10135 -0.00058 0.00000 -0.00796 -0.00963 2.09172 A3 2.08198 -0.00036 0.00000 -0.00953 -0.01033 2.07165 A4 1.72244 0.00181 0.00000 0.03136 0.03152 1.75395 A5 1.60171 -0.00078 0.00000 0.00295 0.00331 1.60502 A6 2.02002 -0.00025 0.00000 -0.01527 -0.01605 2.00397 A7 2.11574 0.00215 0.00000 -0.00597 -0.00632 2.10941 A8 2.05298 -0.00111 0.00000 -0.00071 -0.00068 2.05230 A9 2.05715 -0.00132 0.00000 -0.00036 -0.00031 2.05684 A10 1.74841 0.00099 0.00000 0.04893 0.04828 1.79669 A11 2.10784 -0.00036 0.00000 -0.00729 -0.00912 2.09872 A12 2.08854 -0.00046 0.00000 -0.01295 -0.01361 2.07493 A13 1.72545 0.00172 0.00000 0.02870 0.02886 1.75431 A14 1.58053 -0.00078 0.00000 -0.00479 -0.00429 1.57624 A15 2.01795 0.00005 0.00000 -0.00936 -0.01001 2.00795 A16 1.74878 0.00100 0.00000 0.04833 0.04769 1.79647 A17 1.57941 -0.00076 0.00000 -0.00360 -0.00310 1.57631 A18 1.72656 0.00169 0.00000 0.02795 0.02811 1.75467 A19 2.08920 -0.00047 0.00000 -0.01325 -0.01393 2.07528 A20 2.10708 -0.00036 0.00000 -0.00695 -0.00873 2.09835 A21 2.01791 0.00004 0.00000 -0.00936 -0.01002 2.00789 A22 2.11577 0.00214 0.00000 -0.00592 -0.00625 2.10952 A23 2.05687 -0.00128 0.00000 -0.00035 -0.00032 2.05655 A24 2.05321 -0.00114 0.00000 -0.00075 -0.00073 2.05248 A25 1.75752 0.00170 0.00000 0.04160 0.04102 1.79854 A26 1.60273 -0.00080 0.00000 0.00243 0.00278 1.60551 A27 1.72141 0.00184 0.00000 0.03184 0.03201 1.75341 A28 2.08135 -0.00035 0.00000 -0.00921 -0.00999 2.07136 A29 2.10209 -0.00058 0.00000 -0.00828 -0.00999 2.09210 A30 2.02008 -0.00025 0.00000 -0.01526 -0.01604 2.00404 D1 1.23805 -0.00330 0.00000 -0.08646 -0.08658 1.15147 D2 -1.53866 -0.00215 0.00000 -0.06490 -0.06491 -1.60357 D3 3.10235 -0.00016 0.00000 -0.02343 -0.02390 3.07845 D4 0.32564 0.00099 0.00000 -0.00188 -0.00223 0.32341 D5 -0.47549 -0.00330 0.00000 -0.11197 -0.11169 -0.58718 D6 3.03098 -0.00214 0.00000 -0.09042 -0.09001 2.94097 D7 0.00329 -0.00001 0.00000 -0.00178 -0.00178 0.00151 D8 -2.09526 0.00029 0.00000 0.00100 0.00123 -2.09402 D9 2.15667 0.00049 0.00000 0.01255 0.01323 2.16990 D10 -2.14976 -0.00051 0.00000 -0.01634 -0.01702 -2.16678 D11 2.03488 -0.00022 0.00000 -0.01357 -0.01401 2.02087 D12 0.00362 -0.00001 0.00000 -0.00202 -0.00201 0.00161 D13 2.10230 -0.00031 0.00000 -0.00481 -0.00505 2.09725 D14 0.00375 -0.00001 0.00000 -0.00204 -0.00204 0.00172 D15 -2.02751 0.00019 0.00000 0.00951 0.00996 -2.01755 D16 -1.23637 0.00369 0.00000 0.08429 0.08452 -1.15185 D17 -3.10038 0.00105 0.00000 0.01886 0.01934 -3.08103 D18 0.44829 0.00325 0.00000 0.10452 0.10422 0.55250 D19 1.53950 0.00257 0.00000 0.06261 0.06271 1.60221 D20 -0.32451 -0.00006 0.00000 -0.00282 -0.00246 -0.32697 D21 -3.05903 0.00213 0.00000 0.08284 0.08241 -2.97662 D22 0.00328 -0.00001 0.00000 -0.00182 -0.00185 0.00143 D23 2.10348 -0.00054 0.00000 -0.01057 -0.01088 2.09260 D24 -2.15438 -0.00048 0.00000 -0.01830 -0.01914 -2.17352 D25 2.16129 0.00046 0.00000 0.01462 0.01545 2.17674 D26 -2.02170 -0.00007 0.00000 0.00587 0.00641 -2.01528 D27 0.00362 -0.00001 0.00000 -0.00186 -0.00184 0.00178 D28 -2.09643 0.00052 0.00000 0.00676 0.00705 -2.08938 D29 0.00377 -0.00001 0.00000 -0.00199 -0.00199 0.00178 D30 2.02909 0.00004 0.00000 -0.00973 -0.01024 2.01885 D31 1.23322 -0.00366 0.00000 -0.08221 -0.08245 1.15076 D32 -1.54267 -0.00254 0.00000 -0.06055 -0.06067 -1.60333 D33 -0.45051 -0.00325 0.00000 -0.10345 -0.10315 -0.55366 D34 3.05679 -0.00213 0.00000 -0.08179 -0.08136 2.97543 D35 3.09855 -0.00105 0.00000 -0.01800 -0.01848 3.08007 D36 0.32266 0.00007 0.00000 0.00366 0.00331 0.32597 D37 -1.24124 0.00333 0.00000 0.08781 0.08793 -1.15331 D38 0.47310 0.00330 0.00000 0.11285 0.11257 0.58567 D39 -3.10431 0.00016 0.00000 0.02421 0.02469 -3.07961 D40 1.53538 0.00218 0.00000 0.06628 0.06628 1.60166 D41 -3.03347 0.00215 0.00000 0.09131 0.09092 -2.94255 D42 -0.32769 -0.00099 0.00000 0.00268 0.00304 -0.32465 Item Value Threshold Converged? Maximum Force 0.004050 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.173740 0.001800 NO RMS Displacement 0.038884 0.001200 NO Predicted change in Energy=-2.300922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.164411 -1.648585 2.085964 2 6 0 -1.871984 -0.319858 2.336987 3 6 0 -1.961613 0.626108 1.335995 4 6 0 -0.419400 0.041374 -0.012638 5 6 0 0.116315 -1.075380 0.596287 6 6 0 -0.629200 -2.231889 0.739914 7 1 0 -2.033462 -2.380156 2.860828 8 1 0 -1.243691 -0.098618 3.183669 9 1 0 0.950456 -0.933277 1.263040 10 1 0 -1.342016 -2.483604 -0.022781 11 1 0 -0.216967 -3.071845 1.266483 12 1 0 -2.930824 -1.881691 1.370833 13 1 0 -1.679266 1.643839 1.527021 14 1 0 -2.694798 0.495420 0.563454 15 1 0 -1.143836 -0.090713 -0.793138 16 1 0 0.147806 0.950867 -0.068374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383489 0.000000 3 C 2.403707 1.380171 0.000000 4 C 3.210164 2.785898 2.130527 0.000000 5 C 2.783777 2.748487 2.785680 1.380188 0.000000 6 C 2.123432 2.784064 3.209171 2.403762 1.383450 7 H 1.073666 2.131973 3.371632 4.089720 3.384100 8 H 2.110705 1.077297 2.110578 3.303851 3.081919 9 H 3.300192 3.081528 3.304111 2.110404 1.077285 10 H 2.412550 3.245176 3.449708 2.688278 2.119687 11 H 2.547500 3.385039 4.089435 3.371833 2.132162 12 H 1.073844 2.119887 2.688799 3.452451 3.245785 13 H 3.374587 2.132907 1.073307 2.554546 3.388884 14 H 2.682556 2.118283 1.073061 2.390706 3.220380 15 H 3.428960 3.221861 2.390773 1.073050 2.118503 16 H 4.092025 3.388223 2.554872 1.073316 2.132708 6 7 8 9 10 6 C 0.000000 7 H 2.547982 0.000000 8 H 3.301572 2.435853 0.000000 9 H 2.110774 3.681054 3.033110 0.000000 10 H 1.073858 2.967154 3.997393 3.051603 0.000000 11 H 1.073656 2.513966 3.683726 2.436465 1.809410 12 H 2.412089 1.809368 3.051580 3.996930 2.197447 13 H 4.091875 4.254061 2.443434 3.691430 4.421698 14 H 3.425792 3.739550 3.053543 3.977245 3.323895 15 H 2.683232 4.402778 3.978068 3.053497 2.521637 16 H 3.374463 4.943063 3.689643 2.442726 3.743961 11 12 13 14 15 11 H 0.000000 12 H 2.965194 0.000000 13 H 4.944075 3.744350 0.000000 14 H 4.399918 2.521552 1.810700 0.000000 15 H 3.740090 3.329219 2.945928 2.142283 0.000000 16 H 4.254070 4.424101 2.522635 2.947378 1.810666 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 -1.063795 1.200508 0.181743 2 6 0 -1.374353 -0.003574 -0.424707 3 6 0 -1.063076 -1.203199 0.182645 4 6 0 1.067448 -1.200108 0.181212 5 6 0 1.374130 0.001360 -0.424874 6 6 0 1.059635 1.203640 0.183032 7 1 0 -1.260398 2.123275 -0.330706 8 1 0 -1.516949 -0.002222 -1.492524 9 1 0 1.516154 0.004181 -1.492752 10 1 0 1.096160 1.264433 1.254546 11 1 0 1.253562 2.127893 -0.327739 12 1 0 -1.101286 1.263030 1.253110 13 1 0 -1.257931 -2.130773 -0.320967 14 1 0 -1.068112 -1.258304 1.254279 15 1 0 1.074170 -1.257107 1.252725 16 1 0 1.264698 -2.126162 -0.324283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5466824 3.8124797 2.4138286 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 229.6197794906 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= 7.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 -0.000046 0.000226 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.602344337 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 0.002791386 -0.000809868 -0.000060688 2 6 -0.003054499 0.001140760 -0.001140793 3 6 0.000626698 -0.000172081 0.003046579 4 6 0.002695010 -0.000957159 0.001264177 5 6 -0.000431176 0.000160354 -0.003446124 6 6 -0.000503277 0.000448943 0.002838844 7 1 -0.000479808 0.000183449 0.000435649 8 1 -0.001770132 0.000514011 -0.000070021 9 1 0.000231058 -0.000276977 -0.001800827 10 1 0.000513035 -0.000591081 -0.000707175 11 1 0.000511419 -0.000174330 -0.000411988 12 1 -0.000903750 -0.000035981 0.000523459 13 1 -0.000147988 0.000181084 0.000478556 14 1 -0.002188475 0.000958288 0.001241381 15 1 0.001603699 -0.000501991 -0.002073838 16 1 0.000506799 -0.000067420 -0.000117192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003446124 RMS 0.001333031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005563934 RMS 0.000954893 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22292 0.00588 0.01417 0.01655 0.01999 Eigenvalues --- 0.02359 0.04085 0.04935 0.05228 0.06186 Eigenvalues --- 0.06252 0.06396 0.06462 0.06570 0.06914 Eigenvalues --- 0.07878 0.08177 0.08221 0.08269 0.08667 Eigenvalues --- 0.09624 0.09839 0.14867 0.14873 0.15830 Eigenvalues --- 0.16022 0.19135 0.31078 0.34418 0.34428 Eigenvalues --- 0.34428 0.34431 0.34435 0.34435 0.34439 Eigenvalues --- 0.34459 0.34593 0.38456 0.38609 0.40625 Eigenvalues --- 0.41343 0.503551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R13 R5 1 0.58280 -0.56994 0.16744 -0.16718 0.16677 R1 D17 D35 D20 D36 1 -0.16648 -0.14511 0.14508 -0.13888 0.13867 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05283 -0.16648 -0.00323 -0.22292 2 R2 -0.58275 0.58280 -0.00006 0.00588 3 R3 0.00414 0.00487 0.00000 0.01417 4 R4 0.00304 0.00467 -0.00186 0.01655 5 R5 -0.05289 0.16677 0.00000 0.01999 6 R6 0.00003 -0.02134 -0.00062 0.02359 7 R7 0.58417 -0.56994 0.00000 0.04085 8 R8 -0.00405 0.00584 0.00071 0.04935 9 R9 -0.00295 0.00220 0.00000 0.05228 10 R10 -0.05267 0.16744 -0.00144 0.06186 11 R11 -0.00296 0.00224 0.00004 0.06252 12 R12 -0.00406 0.00585 0.00000 0.06396 13 R13 0.05303 -0.16718 -0.00117 0.06462 14 R14 0.00003 -0.02183 0.00002 0.06570 15 R15 0.00304 0.00468 0.00252 0.06914 16 R16 0.00413 0.00487 0.00000 0.07878 17 A1 0.10895 -0.11231 0.00062 0.08177 18 A2 -0.04256 0.03432 0.00105 0.08221 19 A3 -0.01479 0.02513 -0.00003 0.08269 20 A4 0.04054 -0.00877 0.00001 0.08667 21 A5 0.00262 -0.01819 0.00182 0.09624 22 A6 -0.02100 0.01232 0.00046 0.09839 23 A7 0.00044 0.04335 -0.00004 0.14867 24 A8 -0.00717 -0.02653 -0.00006 0.14873 25 A9 0.00686 -0.01246 0.00000 0.15830 26 A10 -0.11103 0.08426 -0.00103 0.16022 27 A11 0.04219 -0.02999 0.00002 0.19135 28 A12 0.01160 -0.01942 0.00290 0.31078 29 A13 -0.04021 0.03346 0.00064 0.34418 30 A14 0.00026 0.00037 0.00005 0.34428 31 A15 0.01939 -0.00785 0.00007 0.34428 32 A16 -0.10971 0.08302 0.00031 0.34431 33 A17 -0.00178 0.00286 0.00004 0.34435 34 A18 -0.03956 0.03237 0.00003 0.34435 35 A19 0.01193 -0.02007 0.00050 0.34439 36 A20 0.04183 -0.02931 0.00030 0.34459 37 A21 0.01943 -0.00793 0.00000 0.34593 38 A22 -0.00043 0.04416 0.00022 0.38456 39 A23 0.00730 -0.01180 0.00301 0.38609 40 A24 -0.00674 -0.02785 0.00003 0.40625 41 A25 0.11025 -0.11438 0.00165 0.41343 42 A26 0.00060 -0.01534 -0.00534 0.50355 43 A27 0.04118 -0.00949 0.000001000.00000 44 A28 -0.01451 0.02495 0.000001000.00000 45 A29 -0.04284 0.03465 0.000001000.00000 46 A30 -0.02097 0.01219 0.000001000.00000 47 D1 0.05856 -0.04471 0.000001000.00000 48 D2 0.05673 -0.05390 0.000001000.00000 49 D3 0.16538 -0.11823 0.000001000.00000 50 D4 0.16355 -0.12741 0.000001000.00000 51 D5 -0.00447 0.03538 0.000001000.00000 52 D6 -0.00630 0.02620 0.000001000.00000 53 D7 0.00021 0.00040 0.000001000.00000 54 D8 -0.00408 -0.00123 0.000001000.00000 55 D9 0.01203 -0.00911 0.000001000.00000 56 D10 -0.01128 0.00926 0.000001000.00000 57 D11 -0.01556 0.00764 0.000001000.00000 58 D12 0.00055 -0.00024 0.000001000.00000 59 D13 0.00451 0.00179 0.000001000.00000 60 D14 0.00023 0.00017 0.000001000.00000 61 D15 0.01634 -0.00771 0.000001000.00000 62 D16 0.05543 -0.05757 0.000001000.00000 63 D17 0.16470 -0.14511 0.000001000.00000 64 D18 -0.00594 -0.01357 0.000001000.00000 65 D19 0.05425 -0.05134 0.000001000.00000 66 D20 0.16352 -0.13888 0.000001000.00000 67 D21 -0.00711 -0.00733 0.000001000.00000 68 D22 -0.00019 0.00048 0.000001000.00000 69 D23 -0.00344 -0.00809 0.000001000.00000 70 D24 0.01227 -0.01251 0.000001000.00000 71 D25 -0.01301 0.01364 0.000001000.00000 72 D26 -0.01627 0.00508 0.000001000.00000 73 D27 -0.00056 0.00065 0.000001000.00000 74 D28 0.00304 0.00887 0.000001000.00000 75 D29 -0.00022 0.00031 0.000001000.00000 76 D30 0.01550 -0.00412 0.000001000.00000 77 D31 -0.05699 0.05951 0.000001000.00000 78 D32 -0.05591 0.05310 0.000001000.00000 79 D33 0.00597 0.01346 0.000001000.00000 80 D34 0.00705 0.00705 0.000001000.00000 81 D35 -0.16463 0.14508 0.000001000.00000 82 D36 -0.16355 0.13867 0.000001000.00000 83 D37 -0.05704 0.04249 0.000001000.00000 84 D38 0.00443 -0.03549 0.000001000.00000 85 D39 -0.16547 0.11823 0.000001000.00000 86 D40 -0.05511 0.05228 0.000001000.00000 87 D41 0.00635 -0.02570 0.000001000.00000 88 D42 -0.16354 0.12802 0.000001000.00000 RFO step: Lambda0=4.681032670D-05 Lambda=-5.51437036D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01063537 RMS(Int)= 0.00015937 Iteration 2 RMS(Cart)= 0.00013015 RMS(Int)= 0.00010618 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61441 0.00052 0.00000 -0.00081 -0.00080 2.61361 R2 4.01271 0.00150 0.00000 0.00014 0.00015 4.01286 R3 2.02893 0.00013 0.00000 0.00082 0.00082 2.02976 R4 2.02927 0.00030 0.00000 0.00139 0.00139 2.03066 R5 2.60814 -0.00145 0.00000 0.00433 0.00433 2.61247 R6 2.03580 -0.00098 0.00000 -0.00058 -0.00058 2.03521 R7 4.02611 0.00556 0.00000 -0.02069 -0.02070 4.00541 R8 2.02826 0.00022 0.00000 0.00103 0.00103 2.02929 R9 2.02779 0.00048 0.00000 0.00175 0.00175 2.02954 R10 2.60818 -0.00143 0.00000 0.00426 0.00426 2.61243 R11 2.02777 0.00049 0.00000 0.00177 0.00177 2.02954 R12 2.02827 0.00022 0.00000 0.00103 0.00103 2.02930 R13 2.61434 0.00050 0.00000 -0.00075 -0.00075 2.61359 R14 2.03577 -0.00097 0.00000 -0.00057 -0.00057 2.03520 R15 2.02930 0.00030 0.00000 0.00137 0.00137 2.03067 R16 2.02892 0.00013 0.00000 0.00083 0.00083 2.02974 A1 1.79879 0.00036 0.00000 0.00536 0.00533 1.80412 A2 2.09172 -0.00036 0.00000 -0.00391 -0.00396 2.08776 A3 2.07165 -0.00008 0.00000 -0.00114 -0.00121 2.07043 A4 1.75395 0.00064 0.00000 0.00465 0.00468 1.75864 A5 1.60502 0.00004 0.00000 0.00878 0.00877 1.61380 A6 2.00397 -0.00008 0.00000 -0.00436 -0.00442 1.99955 A7 2.10941 0.00176 0.00000 0.00086 0.00083 2.11024 A8 2.05230 -0.00074 0.00000 -0.00012 -0.00011 2.05219 A9 2.05684 -0.00107 0.00000 -0.00185 -0.00183 2.05500 A10 1.79669 -0.00028 0.00000 0.00914 0.00911 1.80580 A11 2.09872 -0.00030 0.00000 -0.00791 -0.00815 2.09057 A12 2.07493 -0.00035 0.00000 -0.00606 -0.00645 2.06847 A13 1.75431 0.00098 0.00000 0.01086 0.01095 1.76525 A14 1.57624 0.00101 0.00000 0.02510 0.02513 1.60137 A15 2.00795 -0.00013 0.00000 -0.00710 -0.00754 2.00041 A16 1.79647 -0.00025 0.00000 0.00901 0.00898 1.80545 A17 1.57631 0.00099 0.00000 0.02541 0.02544 1.60175 A18 1.75467 0.00096 0.00000 0.01049 0.01057 1.76524 A19 2.07528 -0.00036 0.00000 -0.00629 -0.00668 2.06859 A20 2.09835 -0.00030 0.00000 -0.00765 -0.00789 2.09046 A21 2.00789 -0.00012 0.00000 -0.00704 -0.00748 2.00041 A22 2.10952 0.00175 0.00000 0.00085 0.00082 2.11034 A23 2.05655 -0.00104 0.00000 -0.00184 -0.00183 2.05471 A24 2.05248 -0.00077 0.00000 -0.00013 -0.00012 2.05235 A25 1.79854 0.00036 0.00000 0.00548 0.00545 1.80399 A26 1.60551 0.00003 0.00000 0.00857 0.00857 1.61407 A27 1.75341 0.00066 0.00000 0.00495 0.00498 1.75839 A28 2.07136 -0.00007 0.00000 -0.00091 -0.00098 2.07038 A29 2.09210 -0.00037 0.00000 -0.00422 -0.00426 2.08784 A30 2.00404 -0.00008 0.00000 -0.00438 -0.00445 1.99959 D1 1.15147 -0.00083 0.00000 -0.01527 -0.01529 1.13618 D2 -1.60357 -0.00042 0.00000 -0.01169 -0.01169 -1.61526 D3 3.07845 0.00005 0.00000 -0.00756 -0.00759 3.07086 D4 0.32341 0.00047 0.00000 -0.00397 -0.00399 0.31943 D5 -0.58718 -0.00107 0.00000 -0.02849 -0.02849 -0.61567 D6 2.94097 -0.00065 0.00000 -0.02491 -0.02489 2.91608 D7 0.00151 0.00000 0.00000 -0.00175 -0.00175 -0.00024 D8 -2.09402 0.00000 0.00000 -0.00423 -0.00424 -2.09826 D9 2.16990 0.00000 0.00000 -0.00227 -0.00228 2.16762 D10 -2.16678 0.00000 0.00000 -0.00141 -0.00140 -2.16818 D11 2.02087 0.00000 0.00000 -0.00388 -0.00388 2.01699 D12 0.00161 -0.00001 0.00000 -0.00192 -0.00192 -0.00031 D13 2.09725 -0.00001 0.00000 0.00052 0.00053 2.09778 D14 0.00172 -0.00001 0.00000 -0.00196 -0.00196 -0.00024 D15 -2.01755 -0.00001 0.00000 0.00000 0.00000 -2.01754 D16 -1.15185 0.00116 0.00000 0.01508 0.01511 -1.13674 D17 -3.08103 0.00028 0.00000 -0.00127 -0.00115 -3.08218 D18 0.55250 0.00208 0.00000 0.04828 0.04818 0.60068 D19 1.60221 0.00082 0.00000 0.01186 0.01188 1.61409 D20 -0.32697 -0.00006 0.00000 -0.00449 -0.00439 -0.33136 D21 -2.97662 0.00174 0.00000 0.04506 0.04494 -2.93168 D22 0.00143 0.00000 0.00000 -0.00177 -0.00177 -0.00034 D23 2.09260 -0.00014 0.00000 -0.00023 -0.00018 2.09242 D24 -2.17352 0.00003 0.00000 -0.00112 -0.00104 -2.17456 D25 2.17674 -0.00004 0.00000 -0.00250 -0.00258 2.17415 D26 -2.01528 -0.00018 0.00000 -0.00096 -0.00099 -2.01627 D27 0.00178 -0.00001 0.00000 -0.00185 -0.00185 -0.00007 D28 -2.08938 0.00013 0.00000 -0.00349 -0.00354 -2.09292 D29 0.00178 -0.00001 0.00000 -0.00195 -0.00195 -0.00016 D30 2.01885 0.00016 0.00000 -0.00284 -0.00281 2.01604 D31 1.15076 -0.00116 0.00000 -0.01334 -0.01337 1.13739 D32 -1.60333 -0.00081 0.00000 -0.01006 -0.01008 -1.61341 D33 -0.55366 -0.00207 0.00000 -0.04676 -0.04666 -0.60031 D34 2.97543 -0.00172 0.00000 -0.04348 -0.04336 2.93207 D35 3.08007 -0.00028 0.00000 0.00257 0.00245 3.08252 D36 0.32597 0.00007 0.00000 0.00585 0.00575 0.33172 D37 -1.15331 0.00085 0.00000 0.01696 0.01697 -1.13633 D38 0.58567 0.00108 0.00000 0.03008 0.03007 0.61573 D39 -3.07961 -0.00005 0.00000 0.00893 0.00897 -3.07065 D40 1.60166 0.00044 0.00000 0.01332 0.01332 1.61498 D41 -2.94255 0.00066 0.00000 0.02644 0.02641 -2.91614 D42 -0.32465 -0.00046 0.00000 0.00529 0.00531 -0.31934 Item Value Threshold Converged? Maximum Force 0.005564 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.038086 0.001800 NO RMS Displacement 0.010660 0.001200 NO Predicted change in Energy=-2.551203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.164416 -1.649136 2.086075 2 6 0 -1.880338 -0.319321 2.338581 3 6 0 -1.956587 0.626428 1.333125 4 6 0 -0.423485 0.043961 -0.009603 5 6 0 0.118405 -1.078385 0.588591 6 6 0 -0.628085 -2.232629 0.741258 7 1 0 -2.035662 -2.376783 2.865591 8 1 0 -1.263846 -0.094547 3.192581 9 1 0 0.961316 -0.939098 1.244327 10 1 0 -1.334218 -2.494183 -0.025356 11 1 0 -0.209071 -3.070258 1.267072 12 1 0 -2.937598 -1.884984 1.378060 13 1 0 -1.679399 1.643901 1.535798 14 1 0 -2.709310 0.510196 0.575927 15 1 0 -1.128433 -0.090593 -0.808595 16 1 0 0.153837 0.947420 -0.069888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383065 0.000000 3 C 2.405892 1.382460 0.000000 4 C 3.207691 2.787178 2.119572 0.000000 5 C 2.789173 2.762900 2.786810 1.382441 0.000000 6 C 2.123513 2.789323 3.207714 2.405934 1.383053 7 H 1.074101 2.129557 3.372533 4.089726 3.392723 8 H 2.110007 1.076988 2.111225 3.313513 3.107944 9 H 3.314045 3.107493 3.312539 2.111024 1.076982 10 H 2.421047 3.258292 3.459917 2.696638 2.119323 11 H 2.552201 3.392480 4.089458 3.372571 2.129586 12 H 1.074579 2.119363 2.696589 3.459364 3.257763 13 H 3.373743 2.130511 1.073853 2.554485 3.397079 14 H 2.690756 2.117130 1.073989 2.405247 3.243412 15 H 3.446945 3.243824 2.405602 1.073986 2.117184 16 H 4.094457 3.397532 2.554480 1.073859 2.130431 6 7 8 9 10 6 C 0.000000 7 H 2.552419 0.000000 8 H 3.314298 2.431301 0.000000 9 H 2.110095 3.698285 3.075761 0.000000 10 H 1.074584 2.977143 4.014763 3.049568 0.000000 11 H 1.074093 2.524402 3.697972 2.431495 1.807813 12 H 2.420790 1.807790 3.049524 4.014239 2.216196 13 H 4.094392 4.249844 2.437174 3.705431 4.436225 14 H 3.447016 3.745799 3.049911 4.002588 3.358379 15 H 2.690857 4.421468 4.003469 3.049837 2.536347 16 H 3.373733 4.945833 3.706646 2.436829 3.749789 11 12 13 14 15 11 H 0.000000 12 H 2.976920 0.000000 13 H 4.945441 3.749797 0.000000 14 H 4.421372 2.536222 1.807583 0.000000 15 H 3.745935 3.357734 2.967864 2.185640 0.000000 16 H 4.249812 4.435768 2.534575 2.967465 1.807588 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 -1.062074 1.202516 0.181287 2 6 0 -1.381567 -0.000902 -0.420858 3 6 0 -1.059355 -1.203375 0.180337 4 6 0 1.060217 -1.202720 0.180544 5 6 0 1.381333 -0.000170 -0.421036 6 6 0 1.061439 1.203213 0.180937 7 1 0 -1.263035 2.123558 -0.333484 8 1 0 -1.538319 0.000758 -1.486376 9 1 0 1.537442 0.001091 -1.486643 10 1 0 1.108080 1.271306 1.252347 11 1 0 1.261367 2.124261 -0.334209 12 1 0 -1.108116 1.270323 1.252735 13 1 0 -1.266526 -2.126281 -0.328078 14 1 0 -1.092272 -1.265849 1.252001 15 1 0 1.093367 -1.264998 1.252210 16 1 0 1.268049 -2.125542 -0.327766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5456269 3.8014479 2.4059142 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 229.4047943144 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 -0.000004 0.000687 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.602634992 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 -0.000109370 0.000513161 0.001898742 2 6 -0.001177460 -0.000754468 -0.001206278 3 6 -0.000459081 0.000711177 0.001873948 4 6 0.002036602 -0.000226568 -0.000279364 5 6 -0.001331704 -0.000683905 -0.001072897 6 6 0.001947037 -0.000258123 0.000120073 7 1 -0.000113729 0.000096834 0.000109195 8 1 -0.000862628 0.000227128 -0.000238026 9 1 -0.000080695 -0.000097899 -0.000909501 10 1 -0.000514163 0.000181968 0.000468689 11 1 0.000158298 -0.000004954 -0.000126835 12 1 0.000515685 -0.000205960 -0.000438616 13 1 0.000291672 0.000047049 0.000103320 14 1 -0.000432841 0.000259055 -0.000078678 15 1 0.000044494 0.000070592 -0.000498829 16 1 0.000087883 0.000124914 0.000275057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036602 RMS 0.000743908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001983728 RMS 0.000510835 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22248 0.00586 0.01400 0.01418 0.02000 Eigenvalues --- 0.02377 0.04136 0.04843 0.05293 0.06117 Eigenvalues --- 0.06228 0.06451 0.06492 0.06624 0.07160 Eigenvalues --- 0.07873 0.08170 0.08254 0.08294 0.08636 Eigenvalues --- 0.09721 0.09936 0.14853 0.14860 0.15934 Eigenvalues --- 0.16058 0.19188 0.30869 0.34412 0.34428 Eigenvalues --- 0.34428 0.34430 0.34435 0.34435 0.34438 Eigenvalues --- 0.34460 0.34593 0.38431 0.38470 0.40648 Eigenvalues --- 0.41337 0.499911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R10 R1 1 0.58664 -0.56679 -0.16748 0.16721 -0.16681 R5 D17 D35 D20 D36 1 0.16651 -0.14345 0.14330 -0.13723 0.13693 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05254 -0.16681 -0.00027 -0.22248 2 R2 -0.58483 0.58664 -0.00005 0.00586 3 R3 0.00405 0.00483 -0.00007 0.01400 4 R4 0.00295 0.00458 0.00077 0.01418 5 R5 -0.05295 0.16651 0.00000 0.02000 6 R6 -0.00004 -0.02182 -0.00012 0.02377 7 R7 0.58293 -0.56679 -0.00001 0.04136 8 R8 -0.00415 0.00596 -0.00077 0.04843 9 R9 -0.00305 0.00254 -0.00001 0.05293 10 R10 -0.05272 0.16721 -0.00015 0.06117 11 R11 -0.00305 0.00258 0.00001 0.06228 12 R12 -0.00415 0.00597 0.00000 0.06451 13 R13 0.05275 -0.16748 -0.00034 0.06492 14 R14 -0.00004 -0.02230 -0.00002 0.06624 15 R15 0.00294 0.00460 0.00037 0.07160 16 R16 0.00404 0.00484 0.00001 0.07873 17 A1 0.10999 -0.11291 0.00011 0.08170 18 A2 -0.04376 0.03561 -0.00001 0.08254 19 A3 -0.01600 0.02676 0.00061 0.08294 20 A4 0.04092 -0.00918 -0.00001 0.08636 21 A5 0.00148 -0.01985 0.00002 0.09721 22 A6 -0.02182 0.01359 -0.00033 0.09936 23 A7 0.00036 0.04483 -0.00004 0.14853 24 A8 -0.00709 -0.02722 -0.00001 0.14860 25 A9 0.00653 -0.01313 0.00002 0.15934 26 A10 -0.11010 0.08304 -0.00013 0.16058 27 A11 0.04459 -0.03138 0.00001 0.19188 28 A12 0.01495 -0.02108 0.00223 0.30869 29 A13 -0.04132 0.03382 0.00048 0.34412 30 A14 -0.00083 -0.00111 0.00005 0.34428 31 A15 0.02147 -0.00921 -0.00002 0.34428 32 A16 -0.10880 0.08190 0.00018 0.34430 33 A17 -0.00284 0.00131 0.00000 0.34435 34 A18 -0.04069 0.03272 0.00001 0.34435 35 A19 0.01522 -0.02170 0.00002 0.34438 36 A20 0.04425 -0.03071 -0.00013 0.34460 37 A21 0.02152 -0.00929 0.00000 0.34593 38 A22 -0.00074 0.04584 0.00214 0.38431 39 A23 0.00708 -0.01252 0.00063 0.38470 40 A24 -0.00655 -0.02868 0.00003 0.40648 41 A25 0.11128 -0.11496 0.00004 0.41337 42 A26 -0.00053 -0.01703 -0.00327 0.49991 43 A27 0.04157 -0.00990 0.000001000.00000 44 A28 -0.01578 0.02665 0.000001000.00000 45 A29 -0.04402 0.03589 0.000001000.00000 46 A30 -0.02178 0.01347 0.000001000.00000 47 D1 0.05620 -0.04378 0.000001000.00000 48 D2 0.05537 -0.05300 0.000001000.00000 49 D3 0.16333 -0.11734 0.000001000.00000 50 D4 0.16249 -0.12655 0.000001000.00000 51 D5 -0.00592 0.03826 0.000001000.00000 52 D6 -0.00675 0.02905 0.000001000.00000 53 D7 0.00011 0.00065 0.000001000.00000 54 D8 -0.00421 -0.00043 0.000001000.00000 55 D9 0.01252 -0.00895 0.000001000.00000 56 D10 -0.01187 0.00951 0.000001000.00000 57 D11 -0.01619 0.00843 0.000001000.00000 58 D12 0.00054 -0.00010 0.000001000.00000 59 D13 0.00453 0.00141 0.000001000.00000 60 D14 0.00021 0.00033 0.000001000.00000 61 D15 0.01694 -0.00819 0.000001000.00000 62 D16 0.05696 -0.05745 0.000001000.00000 63 D17 0.16514 -0.14345 0.000001000.00000 64 D18 -0.00411 -0.01672 0.000001000.00000 65 D19 0.05486 -0.05124 0.000001000.00000 66 D20 0.16304 -0.13723 0.000001000.00000 67 D21 -0.00621 -0.01050 0.000001000.00000 68 D22 -0.00012 0.00057 0.000001000.00000 69 D23 -0.00393 -0.00749 0.000001000.00000 70 D24 0.01229 -0.01253 0.000001000.00000 71 D25 -0.01300 0.01391 0.000001000.00000 72 D26 -0.01681 0.00585 0.000001000.00000 73 D27 -0.00059 0.00081 0.000001000.00000 74 D28 0.00357 0.00852 0.000001000.00000 75 D29 -0.00024 0.00046 0.000001000.00000 76 D30 0.01598 -0.00458 0.000001000.00000 77 D31 -0.05846 0.05919 0.000001000.00000 78 D32 -0.05648 0.05282 0.000001000.00000 79 D33 0.00417 0.01646 0.000001000.00000 80 D34 0.00615 0.01009 0.000001000.00000 81 D35 -0.16506 0.14330 0.000001000.00000 82 D36 -0.16308 0.13693 0.000001000.00000 83 D37 -0.05472 0.04148 0.000001000.00000 84 D38 0.00585 -0.03846 0.000001000.00000 85 D39 -0.16343 0.11723 0.000001000.00000 86 D40 -0.05376 0.05130 0.000001000.00000 87 D41 0.00681 -0.02864 0.000001000.00000 88 D42 -0.16248 0.12705 0.000001000.00000 RFO step: Lambda0=3.292001271D-07 Lambda=-1.16479219D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00735554 RMS(Int)= 0.00003736 Iteration 2 RMS(Cart)= 0.00004200 RMS(Int)= 0.00001250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61361 -0.00045 0.00000 -0.00043 -0.00043 2.61318 R2 4.01286 0.00124 0.00000 -0.00572 -0.00571 4.00715 R3 2.02976 0.00000 0.00000 0.00020 0.00020 2.02996 R4 2.03066 -0.00004 0.00000 0.00008 0.00008 2.03073 R5 2.61247 -0.00020 0.00000 0.00216 0.00216 2.61463 R6 2.03521 -0.00064 0.00000 -0.00070 -0.00070 2.03452 R7 4.00541 0.00198 0.00000 -0.01228 -0.01228 3.99313 R8 2.02929 0.00014 0.00000 0.00072 0.00072 2.03000 R9 2.02954 0.00033 0.00000 0.00147 0.00147 2.03101 R10 2.61243 -0.00019 0.00000 0.00211 0.00211 2.61454 R11 2.02954 0.00033 0.00000 0.00148 0.00148 2.03102 R12 2.02930 0.00014 0.00000 0.00070 0.00070 2.03000 R13 2.61359 -0.00045 0.00000 -0.00034 -0.00033 2.61326 R14 2.03520 -0.00063 0.00000 -0.00068 -0.00068 2.03452 R15 2.03067 -0.00004 0.00000 0.00006 0.00006 2.03072 R16 2.02974 0.00000 0.00000 0.00022 0.00022 2.02996 A1 1.80412 0.00004 0.00000 0.00320 0.00316 1.80729 A2 2.08776 -0.00012 0.00000 -0.00004 -0.00005 2.08771 A3 2.07043 0.00021 0.00000 0.00098 0.00099 2.07142 A4 1.75864 0.00047 0.00000 0.00349 0.00350 1.76214 A5 1.61380 -0.00082 0.00000 -0.00863 -0.00862 1.60518 A6 1.99955 0.00006 0.00000 -0.00018 -0.00017 1.99937 A7 2.11024 0.00162 0.00000 0.00511 0.00509 2.11532 A8 2.05219 -0.00071 0.00000 -0.00122 -0.00122 2.05097 A9 2.05500 -0.00090 0.00000 -0.00367 -0.00366 2.05134 A10 1.80580 -0.00014 0.00000 0.00440 0.00436 1.81016 A11 2.09057 -0.00013 0.00000 -0.00426 -0.00426 2.08631 A12 2.06847 0.00012 0.00000 0.00124 0.00121 2.06969 A13 1.76525 0.00042 0.00000 0.00119 0.00122 1.76648 A14 1.60137 -0.00023 0.00000 0.00518 0.00517 1.60655 A15 2.00041 -0.00001 0.00000 -0.00246 -0.00248 1.99793 A16 1.80545 -0.00012 0.00000 0.00437 0.00433 1.80979 A17 1.60175 -0.00025 0.00000 0.00533 0.00533 1.60707 A18 1.76524 0.00041 0.00000 0.00087 0.00090 1.76614 A19 2.06859 0.00011 0.00000 0.00093 0.00090 2.06950 A20 2.09046 -0.00013 0.00000 -0.00390 -0.00390 2.08656 A21 2.00041 -0.00001 0.00000 -0.00242 -0.00243 1.99798 A22 2.11034 0.00161 0.00000 0.00508 0.00506 2.11539 A23 2.05471 -0.00087 0.00000 -0.00357 -0.00356 2.05116 A24 2.05235 -0.00073 0.00000 -0.00131 -0.00130 2.05105 A25 1.80399 0.00004 0.00000 0.00345 0.00341 1.80740 A26 1.61407 -0.00084 0.00000 -0.00906 -0.00905 1.60502 A27 1.75839 0.00049 0.00000 0.00391 0.00392 1.76231 A28 2.07038 0.00022 0.00000 0.00125 0.00126 2.07164 A29 2.08784 -0.00013 0.00000 -0.00039 -0.00040 2.08744 A30 1.99959 0.00006 0.00000 -0.00023 -0.00023 1.99937 D1 1.13618 -0.00073 0.00000 -0.01011 -0.01011 1.12607 D2 -1.61526 -0.00053 0.00000 -0.00984 -0.00984 -1.62510 D3 3.07086 -0.00017 0.00000 -0.00355 -0.00356 3.06730 D4 0.31943 0.00004 0.00000 -0.00329 -0.00329 0.31614 D5 -0.61567 0.00015 0.00000 -0.00209 -0.00209 -0.61776 D6 2.91608 0.00035 0.00000 -0.00182 -0.00182 2.91427 D7 -0.00024 0.00001 0.00000 -0.00156 -0.00156 -0.00180 D8 -2.09826 0.00002 0.00000 -0.00080 -0.00080 -2.09905 D9 2.16762 0.00009 0.00000 0.00099 0.00100 2.16862 D10 -2.16818 -0.00008 0.00000 -0.00422 -0.00423 -2.17241 D11 2.01699 -0.00007 0.00000 -0.00346 -0.00346 2.01352 D12 -0.00031 0.00000 0.00000 -0.00167 -0.00167 -0.00198 D13 2.09778 -0.00001 0.00000 -0.00252 -0.00253 2.09525 D14 -0.00024 0.00000 0.00000 -0.00177 -0.00177 -0.00200 D15 -2.01754 0.00006 0.00000 0.00003 0.00003 -2.01751 D16 -1.13674 0.00082 0.00000 0.01103 0.01104 -1.12570 D17 -3.08218 0.00046 0.00000 0.00847 0.00849 -3.07369 D18 0.60068 0.00050 0.00000 0.02019 0.02019 0.62087 D19 1.61409 0.00066 0.00000 0.01129 0.01130 1.62539 D20 -0.33136 0.00030 0.00000 0.00874 0.00875 -0.32261 D21 -2.93168 0.00034 0.00000 0.02046 0.02045 -2.91123 D22 -0.00034 0.00001 0.00000 -0.00149 -0.00150 -0.00183 D23 2.09242 0.00003 0.00000 0.00180 0.00181 2.09423 D24 -2.17456 0.00002 0.00000 0.00067 0.00068 -2.17389 D25 2.17415 -0.00002 0.00000 -0.00391 -0.00391 2.17024 D26 -2.01627 0.00001 0.00000 -0.00061 -0.00061 -2.01688 D27 -0.00007 0.00000 0.00000 -0.00174 -0.00174 -0.00181 D28 -2.09292 -0.00003 0.00000 -0.00507 -0.00508 -2.09801 D29 -0.00016 0.00000 0.00000 -0.00178 -0.00178 -0.00194 D30 2.01604 -0.00001 0.00000 -0.00291 -0.00291 2.01312 D31 1.13739 -0.00083 0.00000 -0.00978 -0.00979 1.12760 D32 -1.61341 -0.00066 0.00000 -0.00998 -0.00999 -1.62340 D33 -0.60031 -0.00051 0.00000 -0.01900 -0.01900 -0.61931 D34 2.93207 -0.00034 0.00000 -0.01920 -0.01919 2.91288 D35 3.08252 -0.00047 0.00000 -0.00747 -0.00749 3.07503 D36 0.33172 -0.00030 0.00000 -0.00768 -0.00769 0.32403 D37 -1.13633 0.00074 0.00000 0.01177 0.01178 -1.12455 D38 0.61573 -0.00015 0.00000 0.00349 0.00349 0.61922 D39 -3.07065 0.00016 0.00000 0.00469 0.00470 -3.06595 D40 1.61498 0.00054 0.00000 0.01149 0.01149 1.62647 D41 -2.91614 -0.00035 0.00000 0.00320 0.00320 -2.91294 D42 -0.31934 -0.00004 0.00000 0.00440 0.00441 -0.31493 Item Value Threshold Converged? Maximum Force 0.001984 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.028409 0.001800 NO RMS Displacement 0.007361 0.001200 NO Predicted change in Energy=-5.841566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162781 -1.651708 2.086564 2 6 0 -1.886074 -0.320156 2.336850 3 6 0 -1.953853 0.627348 1.330871 4 6 0 -0.426398 0.046081 -0.008565 5 6 0 0.116880 -1.080402 0.583142 6 6 0 -0.627650 -2.234471 0.744834 7 1 0 -2.036043 -2.376482 2.869228 8 1 0 -1.278879 -0.091335 3.195957 9 1 0 0.966709 -0.942078 1.229497 10 1 0 -1.340772 -2.499061 -0.014273 11 1 0 -0.203664 -3.070273 1.269803 12 1 0 -2.929184 -1.894033 1.373325 13 1 0 -1.672904 1.642868 1.540062 14 1 0 -2.710321 0.521398 0.574795 15 1 0 -1.127181 -0.083150 -0.813134 16 1 0 0.155224 0.947444 -0.065411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382838 0.000000 3 C 2.410150 1.383601 0.000000 4 C 3.207348 2.786710 2.113074 0.000000 5 C 2.789897 2.768626 2.786296 1.383557 0.000000 6 C 2.120490 2.789757 3.208155 2.410192 1.382876 7 H 1.074208 2.129411 3.375839 4.091633 3.397219 8 H 2.108743 1.076619 2.109654 3.318820 3.123011 9 H 3.321423 3.122721 3.317085 2.109502 1.076623 10 H 2.409818 3.251578 3.458282 2.704415 2.119964 11 H 2.552952 3.395914 4.091368 3.375722 2.129282 12 H 1.074618 2.119799 2.703782 3.455084 3.250369 13 H 3.375333 2.129266 1.074232 2.549854 3.396354 14 H 2.703264 2.119536 1.074765 2.404691 3.249446 15 H 3.455588 3.248767 2.405192 1.074769 2.119383 16 H 4.093866 3.397730 2.549563 1.074230 2.129377 6 7 8 9 10 6 C 0.000000 7 H 2.552800 0.000000 8 H 3.320411 2.429392 0.000000 9 H 2.108829 3.709819 3.103771 0.000000 10 H 1.074613 2.968670 4.013296 3.048873 0.000000 11 H 1.074208 2.529253 3.706781 2.429117 1.807803 12 H 2.409971 1.807812 3.048805 4.013090 2.194206 13 H 4.093739 4.248967 2.429959 3.707553 4.436422 14 H 3.458503 3.757230 3.048762 4.011352 3.368358 15 H 2.702772 4.432289 4.011967 3.048684 2.553512 16 H 3.375495 4.945932 3.711096 2.430141 3.757528 11 12 13 14 15 11 H 0.000000 12 H 2.970307 0.000000 13 H 4.944229 3.757088 0.000000 14 H 4.434689 2.553401 1.807116 0.000000 15 H 3.756916 3.362605 2.968919 2.190469 0.000000 16 H 4.248958 4.433681 2.530457 2.966939 1.807146 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 -1.059332 1.205541 0.180187 2 6 0 -1.384370 0.001122 -0.416442 3 6 0 -1.057387 -1.204607 0.178244 4 6 0 1.055685 -1.205638 0.179892 5 6 0 1.384254 -0.001248 -0.416529 6 6 0 1.061157 1.204548 0.178457 7 1 0 -1.263611 2.125558 -0.335332 8 1 0 -1.552140 0.002202 -1.479908 9 1 0 1.551628 -0.002063 -1.480062 10 1 0 1.098837 1.277717 1.249914 11 1 0 1.265637 2.123320 -0.339200 12 1 0 -1.095368 1.276596 1.251848 13 1 0 -1.266300 -2.123407 -0.337639 14 1 0 -1.096672 -1.276804 1.249862 15 1 0 1.093796 -1.275790 1.251692 16 1 0 1.264154 -2.125635 -0.334031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5386348 3.8059348 2.4021899 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 229.3514888898 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 0.000019 0.000490 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.602706986 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 -0.001272751 0.001611837 0.002079605 2 6 -0.000678983 -0.001350432 -0.000724007 3 6 -0.000721372 0.000601076 0.000834191 4 6 0.001045185 -0.000076492 -0.000701889 5 6 -0.001158058 -0.001168988 -0.000292744 6 6 0.002609456 0.000150282 -0.001294517 7 1 -0.000038261 0.000170416 0.000042818 8 1 -0.000351581 0.000036970 -0.000073416 9 1 -0.000034711 -0.000098909 -0.000350193 10 1 -0.000169393 0.000177815 0.000299747 11 1 0.000111610 0.000098856 -0.000107029 12 1 0.000340531 -0.000030436 -0.000143980 13 1 0.000047697 -0.000078223 0.000082299 14 1 0.000162268 -0.000007980 0.000082772 15 1 0.000068146 0.000041675 0.000158540 16 1 0.000040218 -0.000077466 0.000107805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609456 RMS 0.000743554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002225750 RMS 0.000390156 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22542 0.00586 0.01393 0.01656 0.01998 Eigenvalues --- 0.02613 0.04129 0.04487 0.05292 0.06064 Eigenvalues --- 0.06226 0.06447 0.06604 0.06642 0.07218 Eigenvalues --- 0.07864 0.08199 0.08272 0.08315 0.08656 Eigenvalues --- 0.09776 0.09961 0.14868 0.14873 0.15987 Eigenvalues --- 0.16144 0.19254 0.30317 0.34416 0.34428 Eigenvalues --- 0.34428 0.34432 0.34435 0.34435 0.34442 Eigenvalues --- 0.34462 0.34593 0.38073 0.38469 0.40673 Eigenvalues --- 0.41403 0.490811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.58107 -0.57702 -0.16992 -0.16938 0.16883 R5 D35 D17 D42 D4 1 0.16821 0.13286 -0.13188 0.13060 -0.12887 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05243 -0.16938 0.00117 -0.22542 2 R2 -0.58540 0.58107 -0.00009 0.00586 3 R3 0.00404 0.00473 0.00000 0.01393 4 R4 0.00294 0.00421 -0.00047 0.01656 5 R5 -0.05288 0.16821 0.00000 0.01998 6 R6 -0.00005 -0.02203 -0.00005 0.02613 7 R7 0.58314 -0.57702 0.00001 0.04129 8 R8 -0.00415 0.00639 -0.00061 0.04487 9 R9 -0.00306 0.00309 -0.00001 0.05292 10 R10 -0.05264 0.16883 -0.00022 0.06064 11 R11 -0.00306 0.00316 0.00000 0.06226 12 R12 -0.00416 0.00637 0.00000 0.06447 13 R13 0.05266 -0.16992 0.00024 0.06604 14 R14 -0.00005 -0.02251 -0.00003 0.06642 15 R15 0.00293 0.00420 -0.00005 0.07218 16 R16 0.00403 0.00477 0.00001 0.07864 17 A1 0.11015 -0.10737 0.00011 0.08199 18 A2 -0.04422 0.03466 -0.00001 0.08272 19 A3 -0.01550 0.02678 0.00023 0.08315 20 A4 0.04112 -0.00385 -0.00001 0.08656 21 A5 0.00101 -0.02784 0.00050 0.09776 22 A6 -0.02159 0.01252 -0.00006 0.09961 23 A7 0.00049 0.04868 0.00006 0.14868 24 A8 -0.00696 -0.02805 0.00002 0.14873 25 A9 0.00624 -0.01622 0.00001 0.15987 26 A10 -0.11008 0.08890 -0.00089 0.16144 27 A11 0.04509 -0.03687 0.00001 0.19254 28 A12 0.01584 -0.02102 0.00135 0.30317 29 A13 -0.04199 0.03638 -0.00011 0.34416 30 A14 -0.00040 0.00515 -0.00001 0.34428 31 A15 0.02190 -0.01271 -0.00001 0.34428 32 A16 -0.10880 0.08779 -0.00007 0.34432 33 A17 -0.00240 0.00772 0.00000 0.34435 34 A18 -0.04136 0.03485 -0.00001 0.34435 35 A19 0.01605 -0.02196 -0.00017 0.34442 36 A20 0.04478 -0.03582 -0.00022 0.34462 37 A21 0.02194 -0.01273 0.00000 0.34593 38 A22 -0.00079 0.04980 -0.00095 0.38073 39 A23 0.00689 -0.01555 0.00002 0.38469 40 A24 -0.00632 -0.02968 0.00001 0.40673 41 A25 0.11143 -0.10909 -0.00091 0.41403 42 A26 -0.00101 -0.02558 -0.00256 0.49081 43 A27 0.04177 -0.00405 0.000001000.00000 44 A28 -0.01531 0.02706 0.000001000.00000 45 A29 -0.04448 0.03450 0.000001000.00000 46 A30 -0.02155 0.01235 0.000001000.00000 47 D1 0.05539 -0.05687 0.000001000.00000 48 D2 0.05470 -0.06517 0.000001000.00000 49 D3 0.16293 -0.12057 0.000001000.00000 50 D4 0.16223 -0.12887 0.000001000.00000 51 D5 -0.00634 0.03130 0.000001000.00000 52 D6 -0.00704 0.02300 0.000001000.00000 53 D7 0.00003 -0.00104 0.000001000.00000 54 D8 -0.00371 -0.00205 0.000001000.00000 55 D9 0.01322 -0.00829 0.000001000.00000 56 D10 -0.01263 0.00523 0.000001000.00000 57 D11 -0.01637 0.00422 0.000001000.00000 58 D12 0.00056 -0.00202 0.000001000.00000 59 D13 0.00394 -0.00070 0.000001000.00000 60 D14 0.00021 -0.00170 0.000001000.00000 61 D15 0.01713 -0.00795 0.000001000.00000 62 D16 0.05663 -0.04165 0.000001000.00000 63 D17 0.16483 -0.13188 0.000001000.00000 64 D18 -0.00408 0.01028 0.000001000.00000 65 D19 0.05449 -0.03588 0.000001000.00000 66 D20 0.16269 -0.12611 0.000001000.00000 67 D21 -0.00622 0.01605 0.000001000.00000 68 D22 -0.00005 -0.00121 0.000001000.00000 69 D23 -0.00393 -0.00575 0.000001000.00000 70 D24 0.01251 -0.01233 0.000001000.00000 71 D25 -0.01316 0.00993 0.000001000.00000 72 D26 -0.01704 0.00539 0.000001000.00000 73 D27 -0.00060 -0.00119 0.000001000.00000 74 D28 0.00363 0.00295 0.000001000.00000 75 D29 -0.00024 -0.00159 0.000001000.00000 76 D30 0.01619 -0.00816 0.000001000.00000 77 D31 -0.05807 0.04478 0.000001000.00000 78 D32 -0.05607 0.03893 0.000001000.00000 79 D33 0.00417 -0.00921 0.000001000.00000 80 D34 0.00616 -0.01506 0.000001000.00000 81 D35 -0.16473 0.13286 0.000001000.00000 82 D36 -0.16273 0.12700 0.000001000.00000 83 D37 -0.05395 0.05650 0.000001000.00000 84 D38 0.00626 -0.02993 0.000001000.00000 85 D39 -0.16303 0.12171 0.000001000.00000 86 D40 -0.05311 0.06539 0.000001000.00000 87 D41 0.00710 -0.02105 0.000001000.00000 88 D42 -0.16219 0.13060 0.000001000.00000 RFO step: Lambda0=6.099027826D-06 Lambda=-5.70008261D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00447136 RMS(Int)= 0.00000972 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61318 -0.00133 0.00000 -0.00181 -0.00181 2.61137 R2 4.00715 0.00223 0.00000 0.00792 0.00792 4.01506 R3 2.02996 -0.00009 0.00000 -0.00040 -0.00040 2.02956 R4 2.03073 -0.00014 0.00000 -0.00055 -0.00055 2.03018 R5 2.61463 -0.00006 0.00000 -0.00017 -0.00017 2.61446 R6 2.03452 -0.00025 0.00000 0.00085 0.00085 2.03537 R7 3.99313 0.00123 0.00000 0.01007 0.01007 4.00320 R8 2.03000 -0.00005 0.00000 -0.00018 -0.00018 2.02982 R9 2.03101 -0.00017 0.00000 -0.00049 -0.00049 2.03052 R10 2.61454 -0.00006 0.00000 -0.00031 -0.00031 2.61424 R11 2.03102 -0.00017 0.00000 -0.00048 -0.00048 2.03054 R12 2.03000 -0.00005 0.00000 -0.00020 -0.00020 2.02980 R13 2.61326 -0.00134 0.00000 -0.00167 -0.00167 2.61159 R14 2.03452 -0.00025 0.00000 0.00085 0.00085 2.03538 R15 2.03072 -0.00014 0.00000 -0.00057 -0.00057 2.03016 R16 2.02996 -0.00009 0.00000 -0.00038 -0.00038 2.02958 A1 1.80729 -0.00003 0.00000 0.00118 0.00118 1.80847 A2 2.08771 -0.00009 0.00000 -0.00020 -0.00020 2.08751 A3 2.07142 0.00009 0.00000 0.00000 0.00000 2.07142 A4 1.76214 0.00031 0.00000 0.00216 0.00216 1.76429 A5 1.60518 -0.00041 0.00000 -0.00330 -0.00331 1.60188 A6 1.99937 0.00007 0.00000 0.00009 0.00009 1.99946 A7 2.11532 0.00063 0.00000 -0.00028 -0.00028 2.11504 A8 2.05097 -0.00031 0.00000 0.00126 0.00126 2.05223 A9 2.05134 -0.00032 0.00000 0.00019 0.00018 2.05152 A10 1.81016 0.00004 0.00000 0.00090 0.00090 1.81106 A11 2.08631 -0.00009 0.00000 -0.00233 -0.00233 2.08398 A12 2.06969 0.00005 0.00000 0.00249 0.00249 2.07217 A13 1.76648 0.00019 0.00000 -0.00367 -0.00367 1.76280 A14 1.60655 -0.00025 0.00000 0.00275 0.00275 1.60929 A15 1.99793 0.00005 0.00000 0.00004 0.00004 1.99797 A16 1.80979 0.00006 0.00000 0.00074 0.00074 1.81052 A17 1.60707 -0.00026 0.00000 0.00308 0.00308 1.61015 A18 1.76614 0.00018 0.00000 -0.00409 -0.00410 1.76205 A19 2.06950 0.00004 0.00000 0.00211 0.00211 2.07161 A20 2.08656 -0.00009 0.00000 -0.00188 -0.00188 2.08468 A21 1.99798 0.00005 0.00000 0.00009 0.00009 1.99807 A22 2.11539 0.00063 0.00000 -0.00034 -0.00034 2.11506 A23 2.05116 -0.00030 0.00000 0.00014 0.00014 2.05129 A24 2.05105 -0.00032 0.00000 0.00138 0.00138 2.05243 A25 1.80740 -0.00003 0.00000 0.00158 0.00158 1.80898 A26 1.60502 -0.00042 0.00000 -0.00399 -0.00399 1.60103 A27 1.76231 0.00032 0.00000 0.00274 0.00274 1.76505 A28 2.07164 0.00010 0.00000 0.00036 0.00036 2.07200 A29 2.08744 -0.00010 0.00000 -0.00064 -0.00064 2.08680 A30 1.99937 0.00007 0.00000 0.00001 0.00001 1.99938 D1 1.12607 -0.00040 0.00000 -0.00051 -0.00051 1.12555 D2 -1.62510 -0.00033 0.00000 -0.00389 -0.00389 -1.62899 D3 3.06730 -0.00008 0.00000 0.00291 0.00291 3.07021 D4 0.31614 -0.00001 0.00000 -0.00047 -0.00047 0.31567 D5 -0.61776 0.00008 0.00000 0.00271 0.00271 -0.61504 D6 2.91427 0.00014 0.00000 -0.00067 -0.00067 2.91360 D7 -0.00180 0.00001 0.00000 -0.00293 -0.00293 -0.00473 D8 -2.09905 0.00004 0.00000 -0.00239 -0.00239 -2.10145 D9 2.16862 0.00002 0.00000 -0.00183 -0.00183 2.16679 D10 -2.17241 -0.00001 0.00000 -0.00409 -0.00410 -2.17651 D11 2.01352 0.00002 0.00000 -0.00356 -0.00356 2.00997 D12 -0.00198 0.00001 0.00000 -0.00300 -0.00300 -0.00498 D13 2.09525 -0.00002 0.00000 -0.00370 -0.00370 2.09155 D14 -0.00200 0.00000 0.00000 -0.00316 -0.00316 -0.00517 D15 -2.01751 -0.00001 0.00000 -0.00261 -0.00260 -2.02011 D16 -1.12570 0.00035 0.00000 0.00357 0.00357 -1.12213 D17 -3.07369 0.00013 0.00000 0.00865 0.00865 -3.06505 D18 0.62087 0.00010 0.00000 0.00824 0.00824 0.62911 D19 1.62539 0.00029 0.00000 0.00718 0.00718 1.63256 D20 -0.32261 0.00007 0.00000 0.01226 0.01226 -0.31035 D21 -2.91123 0.00004 0.00000 0.01185 0.01185 -2.89938 D22 -0.00183 0.00001 0.00000 -0.00290 -0.00290 -0.00474 D23 2.09423 -0.00001 0.00000 0.00037 0.00038 2.09461 D24 -2.17389 0.00000 0.00000 0.00064 0.00064 -2.17325 D25 2.17024 0.00001 0.00000 -0.00670 -0.00670 2.16354 D26 -2.01688 -0.00002 0.00000 -0.00342 -0.00342 -2.02030 D27 -0.00181 0.00000 0.00000 -0.00316 -0.00316 -0.00497 D28 -2.09801 0.00003 0.00000 -0.00650 -0.00651 -2.10451 D29 -0.00194 0.00000 0.00000 -0.00323 -0.00323 -0.00517 D30 2.01312 0.00002 0.00000 -0.00296 -0.00297 2.01016 D31 1.12760 -0.00036 0.00000 -0.00097 -0.00097 1.12662 D32 -1.62340 -0.00030 0.00000 -0.00465 -0.00465 -1.62805 D33 -0.61931 -0.00011 0.00000 -0.00581 -0.00581 -0.62512 D34 2.91288 -0.00004 0.00000 -0.00948 -0.00948 2.90340 D35 3.07503 -0.00014 0.00000 -0.00647 -0.00647 3.06856 D36 0.32403 -0.00007 0.00000 -0.01015 -0.01015 0.31389 D37 -1.12455 0.00040 0.00000 0.00346 0.00345 -1.12110 D38 0.61922 -0.00009 0.00000 -0.00023 -0.00023 0.61899 D39 -3.06595 0.00006 0.00000 -0.00077 -0.00077 -3.06672 D40 1.62647 0.00033 0.00000 0.00686 0.00686 1.63333 D41 -2.91294 -0.00015 0.00000 0.00318 0.00318 -2.90976 D42 -0.31493 0.00000 0.00000 0.00264 0.00264 -0.31229 Item Value Threshold Converged? Maximum Force 0.002226 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.015296 0.001800 NO RMS Displacement 0.004470 0.001200 NO Predicted change in Energy=-2.548940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.164512 -1.650841 2.087302 2 6 0 -1.889571 -0.320129 2.338706 3 6 0 -1.955956 0.627502 1.332877 4 6 0 -0.426486 0.043630 -0.011537 5 6 0 0.118920 -1.081670 0.580081 6 6 0 -0.624502 -2.234924 0.745108 7 1 0 -2.041480 -2.375232 2.870623 8 1 0 -1.286951 -0.089656 3.201151 9 1 0 0.972998 -0.942579 1.221402 10 1 0 -1.339676 -2.500697 -0.011225 11 1 0 -0.198199 -3.069749 1.269345 12 1 0 -2.927197 -1.893334 1.370582 13 1 0 -1.668193 1.640782 1.543168 14 1 0 -2.714519 0.527593 0.578451 15 1 0 -1.125392 -0.084628 -0.817557 16 1 0 0.153827 0.945922 -0.064931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381880 0.000000 3 C 2.409046 1.383511 0.000000 4 C 3.208909 2.792236 2.118404 0.000000 5 C 2.794590 2.776102 2.791610 1.383394 0.000000 6 C 2.124681 2.793992 3.211188 2.409052 1.381993 7 H 1.073997 2.128253 3.374669 4.094624 3.404000 8 H 2.109046 1.077071 2.110055 3.328593 3.135375 9 H 3.330974 3.135301 3.325110 2.109811 1.077074 10 H 2.409653 3.252605 3.460064 2.703243 2.119146 11 H 2.559050 3.400688 4.094314 3.374300 2.127934 12 H 1.074327 2.118704 2.701730 3.451904 3.250003 13 H 3.373010 2.127689 1.074135 2.551439 3.396035 14 H 2.706421 2.120771 1.074504 2.411929 3.258544 15 H 3.459913 3.255983 2.412744 1.074518 2.120329 16 H 4.092674 3.399386 2.550773 1.074124 2.128001 6 7 8 9 10 6 C 0.000000 7 H 2.558383 0.000000 8 H 3.327636 2.429490 0.000000 9 H 2.109269 3.722835 3.123180 0.000000 10 H 1.074313 2.968723 4.016872 3.048863 0.000000 11 H 1.074007 2.538529 3.714594 2.428755 1.807387 12 H 2.410458 1.807441 3.048712 4.017177 2.190549 13 H 4.092345 4.246156 2.426657 3.708527 4.435754 14 H 3.468061 3.759445 3.049181 4.021514 3.377641 15 H 2.704919 4.437201 4.021957 3.049045 2.556068 16 H 3.373387 4.946404 3.716928 2.427371 3.756676 11 12 13 14 15 11 H 0.000000 12 H 2.973488 0.000000 13 H 4.942161 3.755643 0.000000 14 H 4.444105 2.556090 1.806839 0.000000 15 H 3.758430 3.362421 2.974003 2.202039 0.000000 16 H 4.246154 4.428858 2.527562 2.969233 1.806897 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 -1.059525 1.206231 0.181176 2 6 0 -1.388050 0.004015 -0.415765 3 6 0 -1.062003 -1.202810 0.177001 4 6 0 1.056394 -1.206234 0.181376 5 6 0 1.388043 -0.003234 -0.415768 6 6 0 1.065149 1.202798 0.176795 7 1 0 -1.265617 2.127079 -0.331694 8 1 0 -1.561627 0.005983 -1.478755 9 1 0 1.561530 -0.006216 -1.478774 10 1 0 1.099956 1.277319 1.247955 11 1 0 1.272884 2.120282 -0.341434 12 1 0 -1.090587 1.275319 1.252829 13 1 0 -1.267382 -2.119057 -0.344608 14 1 0 -1.105694 -1.280721 1.247786 15 1 0 1.096339 -1.278742 1.252699 16 1 0 1.260152 -2.125848 -0.334895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5426973 3.7899142 2.3963863 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 229.2186682498 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000179 0.000022 0.000743 Ang= -0.09 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) = -231.602733400 A.U. after 10 cycles NFock= 10 Conv=0.87D-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 -0.001475199 0.000960129 0.002209506 2 6 0.000052481 -0.000990133 -0.000808020 3 6 0.000032639 0.001046202 0.000675634 4 6 0.001040786 0.000659689 -0.000236794 5 6 -0.001135642 -0.000564253 0.000250494 6 6 0.002470122 -0.000524375 -0.001217016 7 1 0.000102468 -0.000067427 0.000047355 8 1 -0.000331149 -0.000164885 -0.000476350 9 1 -0.000488430 -0.000127336 -0.000336419 10 1 -0.000313319 0.000146634 0.000173226 11 1 0.000011624 -0.000067266 0.000080603 12 1 0.000205989 -0.000090697 -0.000275357 13 1 -0.000239219 0.000133377 0.000061733 14 1 0.000334904 -0.000329736 -0.000285616 15 1 -0.000385171 -0.000016492 0.000333990 16 1 0.000117116 -0.000003432 -0.000196970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002470122 RMS 0.000707126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001589671 RMS 0.000339143 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22575 0.00471 0.01390 0.01399 0.01995 Eigenvalues --- 0.02748 0.04057 0.04133 0.05293 0.06203 Eigenvalues --- 0.06231 0.06444 0.06634 0.06647 0.07379 Eigenvalues --- 0.07866 0.08209 0.08277 0.08305 0.08659 Eigenvalues --- 0.09760 0.10027 0.14887 0.14889 0.15999 Eigenvalues --- 0.16370 0.19255 0.29377 0.34416 0.34428 Eigenvalues --- 0.34428 0.34433 0.34435 0.34435 0.34443 Eigenvalues --- 0.34472 0.34593 0.37742 0.38489 0.40680 Eigenvalues --- 0.41341 0.475281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R10 1 0.60579 -0.55069 -0.17323 -0.17314 0.17011 R5 D42 D4 D39 D3 1 0.16999 0.14568 -0.13479 0.12184 -0.11162 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05246 -0.17323 0.00154 -0.22575 2 R2 -0.58483 0.60579 -0.00019 0.00471 3 R3 0.00407 0.00412 0.00006 0.01390 4 R4 0.00297 0.00314 0.00017 0.01399 5 R5 -0.05283 0.16999 0.00000 0.01995 6 R6 -0.00002 -0.02061 -0.00046 0.02748 7 R7 0.58376 -0.55069 0.00013 0.04057 8 R8 -0.00412 0.00664 0.00001 0.04133 9 R9 -0.00302 0.00302 -0.00001 0.05293 10 R10 -0.05256 0.17011 0.00010 0.06203 11 R11 -0.00303 0.00317 0.00006 0.06231 12 R12 -0.00413 0.00656 0.00000 0.06444 13 R13 0.05272 -0.17314 0.00005 0.06634 14 R14 -0.00003 -0.02108 -0.00006 0.06647 15 R15 0.00297 0.00304 0.00021 0.07379 16 R16 0.00406 0.00423 -0.00001 0.07866 17 A1 0.10984 -0.10412 0.00000 0.08209 18 A2 -0.04449 0.03578 -0.00002 0.08277 19 A3 -0.01532 0.02774 0.00032 0.08305 20 A4 0.04115 0.00443 0.00000 0.08659 21 A5 0.00132 -0.04573 0.00003 0.09760 22 A6 -0.02154 0.01330 -0.00018 0.10027 23 A7 0.00079 0.05343 -0.00005 0.14887 24 A8 -0.00705 -0.02479 0.00000 0.14889 25 A9 0.00616 -0.01891 -0.00001 0.15999 26 A10 -0.11050 0.09253 -0.00028 0.16370 27 A11 0.04475 -0.04765 0.00000 0.19255 28 A12 0.01613 -0.01065 0.00156 0.29377 29 A13 -0.04218 0.02309 0.00005 0.34416 30 A14 0.00018 0.02020 0.00000 0.34428 31 A15 0.02191 -0.01428 0.00000 0.34428 32 A16 -0.10922 0.09077 -0.00001 0.34433 33 A17 -0.00180 0.02420 0.00001 0.34435 34 A18 -0.04155 0.01966 0.00000 0.34435 35 A19 0.01623 -0.01326 -0.00001 0.34443 36 A20 0.04452 -0.04459 0.00012 0.34472 37 A21 0.02194 -0.01407 0.00000 0.34593 38 A22 -0.00085 0.05468 -0.00166 0.37742 39 A23 0.00698 -0.01848 0.00003 0.38489 40 A24 -0.00623 -0.02626 -0.00002 0.40680 41 A25 0.11112 -0.10414 0.00007 0.41341 42 A26 -0.00068 -0.04633 -0.00139 0.47528 43 A27 0.04178 0.00674 0.000001000.00000 44 A28 -0.01521 0.02967 0.000001000.00000 45 A29 -0.04472 0.03363 0.000001000.00000 46 A30 -0.02150 0.01279 0.000001000.00000 47 D1 0.05604 -0.06098 0.000001000.00000 48 D2 0.05502 -0.08415 0.000001000.00000 49 D3 0.16337 -0.11162 0.000001000.00000 50 D4 0.16235 -0.13479 0.000001000.00000 51 D5 -0.00586 0.04611 0.000001000.00000 52 D6 -0.00688 0.02294 0.000001000.00000 53 D7 -0.00010 -0.01331 0.000001000.00000 54 D8 -0.00356 -0.01215 0.000001000.00000 55 D9 0.01337 -0.01538 0.000001000.00000 56 D10 -0.01288 -0.01272 0.000001000.00000 57 D11 -0.01634 -0.01156 0.000001000.00000 58 D12 0.00059 -0.01480 0.000001000.00000 59 D13 0.00368 -0.01634 0.000001000.00000 60 D14 0.00022 -0.01518 0.000001000.00000 61 D15 0.01714 -0.01842 0.000001000.00000 62 D16 0.05596 -0.02541 0.000001000.00000 63 D17 0.16429 -0.09597 0.000001000.00000 64 D18 -0.00469 0.05064 0.000001000.00000 65 D19 0.05417 -0.00351 0.000001000.00000 66 D20 0.16250 -0.07407 0.000001000.00000 67 D21 -0.00648 0.07254 0.000001000.00000 68 D22 0.00008 -0.01353 0.000001000.00000 69 D23 -0.00406 -0.00290 0.000001000.00000 70 D24 0.01242 -0.00904 0.000001000.00000 71 D25 -0.01295 -0.01911 0.000001000.00000 72 D26 -0.01709 -0.00848 0.000001000.00000 73 D27 -0.00061 -0.01462 0.000001000.00000 74 D28 0.00390 -0.02594 0.000001000.00000 75 D29 -0.00024 -0.01531 0.000001000.00000 76 D30 0.01625 -0.02145 0.000001000.00000 77 D31 -0.05733 0.03938 0.000001000.00000 78 D32 -0.05571 0.01723 0.000001000.00000 79 D33 0.00482 -0.03942 0.000001000.00000 80 D34 0.00643 -0.06157 0.000001000.00000 81 D35 -0.16416 0.10600 0.000001000.00000 82 D36 -0.16255 0.08384 0.000001000.00000 83 D37 -0.05466 0.07310 0.000001000.00000 84 D38 0.00574 -0.03414 0.000001000.00000 85 D39 -0.16349 0.12184 0.000001000.00000 86 D40 -0.05346 0.09694 0.000001000.00000 87 D41 0.00694 -0.01030 0.000001000.00000 88 D42 -0.16229 0.14568 0.000001000.00000 RFO step: Lambda0=1.052751811D-05 Lambda=-4.11171297D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00476731 RMS(Int)= 0.00001768 Iteration 2 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61137 -0.00053 0.00000 0.00082 0.00082 2.61219 R2 4.01506 0.00159 0.00000 0.00199 0.00199 4.01706 R3 2.02956 0.00009 0.00000 0.00019 0.00019 2.02975 R4 2.03018 0.00006 0.00000 0.00011 0.00011 2.03029 R5 2.61446 0.00030 0.00000 -0.00101 -0.00101 2.61345 R6 2.03537 -0.00060 0.00000 -0.00103 -0.00103 2.03434 R7 4.00320 0.00023 0.00000 0.01472 0.01472 4.01792 R8 2.02982 0.00007 0.00000 0.00014 0.00014 2.02996 R9 2.03052 -0.00001 0.00000 -0.00013 -0.00013 2.03039 R10 2.61424 0.00031 0.00000 -0.00124 -0.00124 2.61300 R11 2.03054 0.00000 0.00000 -0.00010 -0.00010 2.03045 R12 2.02980 0.00007 0.00000 0.00012 0.00012 2.02992 R13 2.61159 -0.00053 0.00000 0.00106 0.00106 2.61264 R14 2.03538 -0.00060 0.00000 -0.00103 -0.00103 2.03434 R15 2.03016 0.00005 0.00000 0.00007 0.00007 2.03023 R16 2.02958 0.00010 0.00000 0.00021 0.00021 2.02979 A1 1.80847 -0.00030 0.00000 -0.00231 -0.00231 1.80616 A2 2.08751 0.00007 0.00000 0.00181 0.00181 2.08932 A3 2.07142 0.00009 0.00000 -0.00006 -0.00006 2.07136 A4 1.76429 0.00023 0.00000 0.00019 0.00019 1.76449 A5 1.60188 -0.00027 0.00000 -0.00250 -0.00251 1.59937 A6 1.99946 0.00002 0.00000 0.00060 0.00060 2.00006 A7 2.11504 0.00116 0.00000 0.00496 0.00495 2.12000 A8 2.05223 -0.00053 0.00000 -0.00057 -0.00058 2.05165 A9 2.05152 -0.00057 0.00000 -0.00122 -0.00124 2.05029 A10 1.81106 -0.00012 0.00000 -0.00396 -0.00396 1.80710 A11 2.08398 0.00004 0.00000 0.00129 0.00127 2.08525 A12 2.07217 0.00001 0.00000 0.00222 0.00220 2.07438 A13 1.76280 0.00028 0.00000 -0.00231 -0.00231 1.76049 A14 1.60929 -0.00036 0.00000 -0.00294 -0.00293 1.60636 A15 1.99797 0.00004 0.00000 0.00144 0.00143 1.99940 A16 1.81052 -0.00011 0.00000 -0.00457 -0.00457 1.80596 A17 1.61015 -0.00035 0.00000 -0.00193 -0.00192 1.60823 A18 1.76205 0.00026 0.00000 -0.00331 -0.00331 1.75874 A19 2.07161 0.00000 0.00000 0.00140 0.00138 2.07298 A20 2.08468 0.00005 0.00000 0.00229 0.00227 2.08695 A21 1.99807 0.00004 0.00000 0.00155 0.00154 1.99961 A22 2.11506 0.00116 0.00000 0.00492 0.00490 2.11996 A23 2.05129 -0.00054 0.00000 -0.00131 -0.00133 2.04996 A24 2.05243 -0.00056 0.00000 -0.00040 -0.00041 2.05202 A25 1.80898 -0.00031 0.00000 -0.00159 -0.00159 1.80739 A26 1.60103 -0.00028 0.00000 -0.00376 -0.00377 1.59726 A27 1.76505 0.00025 0.00000 0.00132 0.00133 1.76638 A28 2.07200 0.00010 0.00000 0.00073 0.00072 2.07272 A29 2.08680 0.00005 0.00000 0.00087 0.00087 2.08767 A30 1.99938 0.00002 0.00000 0.00045 0.00045 1.99983 D1 1.12555 -0.00027 0.00000 0.00743 0.00743 1.13298 D2 -1.62899 -0.00031 0.00000 -0.00141 -0.00141 -1.63040 D3 3.07021 -0.00016 0.00000 0.00691 0.00691 3.07712 D4 0.31567 -0.00019 0.00000 -0.00193 -0.00193 0.31374 D5 -0.61504 0.00020 0.00000 0.01180 0.01180 -0.60324 D6 2.91360 0.00017 0.00000 0.00297 0.00296 2.91656 D7 -0.00473 0.00002 0.00000 -0.00656 -0.00656 -0.01129 D8 -2.10145 0.00005 0.00000 -0.00592 -0.00592 -2.10737 D9 2.16679 0.00006 0.00000 -0.00568 -0.00568 2.16112 D10 -2.17651 -0.00003 0.00000 -0.00771 -0.00771 -2.18422 D11 2.00997 0.00000 0.00000 -0.00707 -0.00707 2.00289 D12 -0.00498 0.00001 0.00000 -0.00683 -0.00683 -0.01181 D13 2.09155 -0.00002 0.00000 -0.00777 -0.00777 2.08378 D14 -0.00517 0.00001 0.00000 -0.00713 -0.00713 -0.01230 D15 -2.02011 0.00002 0.00000 -0.00689 -0.00689 -2.02700 D16 -1.12213 0.00016 0.00000 0.00000 0.00000 -1.12213 D17 -3.06505 -0.00013 0.00000 0.00503 0.00504 -3.06001 D18 0.62911 -0.00033 0.00000 -0.00511 -0.00512 0.62399 D19 1.63256 0.00020 0.00000 0.00897 0.00897 1.64153 D20 -0.31035 -0.00009 0.00000 0.01401 0.01401 -0.29634 D21 -2.89938 -0.00029 0.00000 0.00386 0.00385 -2.89553 D22 -0.00474 0.00002 0.00000 -0.00658 -0.00657 -0.01131 D23 2.09461 -0.00011 0.00000 -0.00656 -0.00656 2.08805 D24 -2.17325 -0.00011 0.00000 -0.00587 -0.00587 -2.17912 D25 2.16354 0.00014 0.00000 -0.00774 -0.00773 2.15581 D26 -2.02030 0.00001 0.00000 -0.00772 -0.00772 -2.02802 D27 -0.00497 0.00001 0.00000 -0.00703 -0.00703 -0.01200 D28 -2.10451 0.00014 0.00000 -0.00725 -0.00725 -2.11176 D29 -0.00517 0.00001 0.00000 -0.00724 -0.00724 -0.01241 D30 2.01016 0.00001 0.00000 -0.00654 -0.00655 2.00361 D31 1.12662 -0.00017 0.00000 0.00619 0.00619 1.13281 D32 -1.62805 -0.00021 0.00000 -0.00289 -0.00288 -1.63093 D33 -0.62512 0.00031 0.00000 0.01074 0.01075 -0.61437 D34 2.90340 0.00027 0.00000 0.00167 0.00167 2.90507 D35 3.06856 0.00010 0.00000 -0.00003 -0.00003 3.06853 D36 0.31389 0.00006 0.00000 -0.00910 -0.00910 0.30478 D37 -1.12110 0.00026 0.00000 -0.00112 -0.00112 -1.12221 D38 0.61899 -0.00023 0.00000 -0.00630 -0.00630 0.61269 D39 -3.06672 0.00013 0.00000 -0.00207 -0.00207 -3.06879 D40 1.63333 0.00030 0.00000 0.00777 0.00777 1.64110 D41 -2.90976 -0.00019 0.00000 0.00258 0.00259 -2.90718 D42 -0.31229 0.00017 0.00000 0.00682 0.00682 -0.30547 Item Value Threshold Converged? Maximum Force 0.001590 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.016636 0.001800 NO RMS Displacement 0.004773 0.001200 NO Predicted change in Energy=-1.536577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.166577 -1.652276 2.085848 2 6 0 -1.888960 -0.321612 2.336946 3 6 0 -1.956899 0.631219 1.336883 4 6 0 -0.426104 0.042647 -0.016240 5 6 0 0.116897 -1.080403 0.580310 6 6 0 -0.621718 -2.237047 0.747864 7 1 0 -2.047564 -2.377841 2.868843 8 1 0 -1.289504 -0.092517 3.201283 9 1 0 0.972840 -0.939054 1.217724 10 1 0 -1.337821 -2.506829 -0.006222 11 1 0 -0.192935 -3.068976 1.274904 12 1 0 -2.925110 -1.893483 1.364221 13 1 0 -1.662000 1.642128 1.549056 14 1 0 -2.714569 0.536397 0.581003 15 1 0 -1.129080 -0.086609 -0.818484 16 1 0 0.152214 0.946246 -0.070394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382313 0.000000 3 C 2.412315 1.382978 0.000000 4 C 3.212597 2.794658 2.126192 0.000000 5 C 2.794268 2.772182 2.793328 1.382738 0.000000 6 C 2.125734 2.792843 3.218167 2.412285 1.382552 7 H 1.074099 2.129824 3.377805 4.100195 3.406702 8 H 2.108625 1.076527 2.108363 3.334093 3.134227 9 H 3.334406 3.134293 3.326158 2.107949 1.076529 10 H 2.407043 3.251056 3.469083 2.707610 2.120121 11 H 2.561237 3.398889 4.099617 3.376925 2.129056 12 H 1.074383 2.119099 2.704127 3.449536 3.244907 13 H 3.375773 2.128041 1.074207 2.556547 3.393393 14 H 2.712037 2.121591 1.074435 2.416105 3.260559 15 H 3.458736 3.254133 2.417885 1.074466 2.120545 16 H 4.096155 3.401344 2.555001 1.074186 2.128843 6 7 8 9 10 6 C 0.000000 7 H 2.559573 0.000000 8 H 3.326291 2.430613 0.000000 9 H 2.109068 3.730837 3.125593 0.000000 10 H 1.074351 2.964181 4.014888 3.048789 0.000000 11 H 1.074120 2.541251 3.711160 2.428759 1.807777 12 H 2.409055 1.807921 3.048522 4.015771 2.184901 13 H 4.095374 4.248606 2.424376 3.703332 4.442727 14 H 3.478485 3.764557 3.048313 4.022357 3.391385 15 H 2.708365 4.437312 4.022971 3.048093 2.561407 16 H 3.376665 4.952544 3.723096 2.426321 3.761389 11 12 13 14 15 11 H 0.000000 12 H 2.975659 0.000000 13 H 4.942451 3.759010 0.000000 14 H 4.454083 2.561655 1.807670 0.000000 15 H 3.762068 3.354805 2.979561 2.204649 0.000000 16 H 4.248643 4.426297 2.529474 2.968289 1.807800 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 -1.055546 1.210845 0.183725 2 6 0 -1.386041 0.009516 -0.414915 3 6 0 -1.070389 -1.201404 0.173867 4 6 0 1.055758 -1.210555 0.184386 5 6 0 1.386079 -0.009011 -0.414899 6 6 0 1.070142 1.201662 0.173239 7 1 0 -1.260824 2.133791 -0.325902 8 1 0 -1.562668 0.014332 -1.476842 9 1 0 1.562777 -0.016057 -1.476804 10 1 0 1.104199 1.280572 1.244147 11 1 0 1.280262 2.116396 -0.349107 12 1 0 -1.080668 1.276830 1.255786 13 1 0 -1.274263 -2.114703 -0.353618 14 1 0 -1.114246 -1.284578 1.244180 15 1 0 1.090367 -1.280770 1.255997 16 1 0 1.255043 -2.132130 -0.330260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343246 3.7877775 2.3925111 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 229.1164864531 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000024 0.000010 0.001734 Ang= 0.20 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) = -231.602747987 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000768895 0.000966092 0.001027695 2 6 -0.000945966 -0.000088122 -0.000342239 3 6 -0.000067843 0.000157703 0.001000363 4 6 0.001023002 -0.000269682 0.000006368 5 6 -0.000313538 -0.000367243 -0.000884867 6 6 0.001307800 0.000167547 -0.000777691 7 1 0.000126114 0.000165643 0.000037000 8 1 0.000109123 -0.000215197 -0.000226957 9 1 -0.000300146 -0.000080917 0.000134658 10 1 0.000010896 0.000055084 -0.000005654 11 1 0.000092337 0.000097728 -0.000042190 12 1 -0.000047450 -0.000017821 0.000055003 13 1 -0.000416969 -0.000004106 0.000183823 14 1 0.000428416 -0.000371982 -0.000336895 15 1 -0.000411100 0.000041772 0.000372582 16 1 0.000174220 -0.000236499 -0.000200998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307800 RMS 0.000467406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001400626 RMS 0.000279780 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22118 -0.00101 0.01396 0.01688 0.01822 Eigenvalues --- 0.01988 0.04105 0.04180 0.05288 0.06187 Eigenvalues --- 0.06243 0.06434 0.06624 0.06774 0.07362 Eigenvalues --- 0.07864 0.08227 0.08272 0.08279 0.08661 Eigenvalues --- 0.09726 0.10025 0.14941 0.14949 0.15949 Eigenvalues --- 0.16783 0.19256 0.28690 0.34418 0.34428 Eigenvalues --- 0.34428 0.34433 0.34435 0.34435 0.34444 Eigenvalues --- 0.34479 0.34593 0.37360 0.38483 0.40687 Eigenvalues --- 0.41370 0.471231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R10 1 0.63768 -0.51775 -0.17445 -0.17425 0.16866 R5 D42 D4 D39 A1 1 0.16854 0.14774 -0.13525 0.11524 -0.11500 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05253 -0.17445 0.00065 -0.22118 2 R2 -0.58390 0.63768 -0.00023 -0.00101 3 R3 0.00413 0.00350 0.00000 0.01396 4 R4 0.00302 0.00260 0.00036 0.01688 5 R5 -0.05276 0.16854 -0.00016 0.01822 6 R6 0.00002 -0.01967 0.00000 0.01988 7 R7 0.58483 -0.51775 0.00000 0.04105 8 R8 -0.00407 0.00616 0.00003 0.04180 9 R9 -0.00297 0.00269 -0.00004 0.05288 10 R10 -0.05243 0.16866 -0.00016 0.06187 11 R11 -0.00297 0.00280 0.00001 0.06243 12 R12 -0.00408 0.00611 -0.00001 0.06434 13 R13 0.05286 -0.17425 -0.00001 0.06624 14 R14 0.00002 -0.02014 -0.00032 0.06774 15 R15 0.00302 0.00254 -0.00007 0.07362 16 R16 0.00412 0.00359 0.00000 0.07864 17 A1 0.10924 -0.11500 0.00014 0.08227 18 A2 -0.04437 0.04015 -0.00013 0.08272 19 A3 -0.01487 0.02988 -0.00028 0.08279 20 A4 0.04125 -0.00318 0.00000 0.08661 21 A5 0.00174 -0.05022 0.00005 0.09726 22 A6 -0.02132 0.01817 0.00017 0.10025 23 A7 0.00132 0.05312 -0.00001 0.14941 24 A8 -0.00725 -0.02344 -0.00007 0.14949 25 A9 0.00603 -0.01743 -0.00001 0.15949 26 A10 -0.11110 0.08185 -0.00114 0.16783 27 A11 0.04404 -0.04386 0.00003 0.19256 28 A12 0.01561 -0.00430 0.00080 0.28690 29 A13 -0.04211 0.01171 -0.00005 0.34418 30 A14 0.00098 0.01619 -0.00001 0.34428 31 A15 0.02151 -0.00925 -0.00001 0.34428 32 A16 -0.10983 0.08015 -0.00001 0.34433 33 A17 -0.00097 0.02009 -0.00001 0.34435 34 A18 -0.04150 0.00831 -0.00002 0.34435 35 A19 0.01549 -0.00689 0.00008 0.34444 36 A20 0.04394 -0.04082 -0.00010 0.34479 37 A21 0.02154 -0.00900 0.00000 0.34593 38 A22 -0.00111 0.05505 -0.00035 0.37360 39 A23 0.00724 -0.01756 0.00000 0.38483 40 A24 -0.00604 -0.02500 0.00003 0.40687 41 A25 0.11050 -0.11473 -0.00024 0.41370 42 A26 -0.00020 -0.05101 -0.00195 0.47123 43 A27 0.04185 -0.00083 0.000001000.00000 44 A28 -0.01497 0.03210 0.000001000.00000 45 A29 -0.04449 0.03780 0.000001000.00000 46 A30 -0.02129 0.01765 0.000001000.00000 47 D1 0.05694 -0.03746 0.000001000.00000 48 D2 0.05541 -0.06932 0.000001000.00000 49 D3 0.16428 -0.10339 0.000001000.00000 50 D4 0.16275 -0.13525 0.000001000.00000 51 D5 -0.00511 0.08059 0.000001000.00000 52 D6 -0.00664 0.04873 0.000001000.00000 53 D7 -0.00036 -0.01475 0.000001000.00000 54 D8 -0.00352 -0.01367 0.000001000.00000 55 D9 0.01322 -0.01986 0.000001000.00000 56 D10 -0.01293 -0.01141 0.000001000.00000 57 D11 -0.01608 -0.01033 0.000001000.00000 58 D12 0.00065 -0.01652 0.000001000.00000 59 D13 0.00341 -0.01807 0.000001000.00000 60 D14 0.00025 -0.01700 0.000001000.00000 61 D15 0.01698 -0.02319 0.000001000.00000 62 D16 0.05459 -0.04697 0.000001000.00000 63 D17 0.16357 -0.09782 0.000001000.00000 64 D18 -0.00580 0.02013 0.000001000.00000 65 D19 0.05337 -0.01640 0.000001000.00000 66 D20 0.16236 -0.06725 0.000001000.00000 67 D21 -0.00701 0.05071 0.000001000.00000 68 D22 0.00038 -0.01543 0.000001000.00000 69 D23 -0.00386 -0.00193 0.000001000.00000 70 D24 0.01254 -0.00547 0.000001000.00000 71 D25 -0.01278 -0.02646 0.000001000.00000 72 D26 -0.01701 -0.01296 0.000001000.00000 73 D27 -0.00061 -0.01650 0.000001000.00000 74 D28 0.00402 -0.03071 0.000001000.00000 75 D29 -0.00022 -0.01720 0.000001000.00000 76 D30 0.01618 -0.02075 0.000001000.00000 77 D31 -0.05582 0.06243 0.000001000.00000 78 D32 -0.05485 0.03152 0.000001000.00000 79 D33 0.00600 -0.00727 0.000001000.00000 80 D34 0.00696 -0.03818 0.000001000.00000 81 D35 -0.16340 0.10947 0.000001000.00000 82 D36 -0.16243 0.07857 0.000001000.00000 83 D37 -0.05573 0.05146 0.000001000.00000 84 D38 0.00490 -0.06683 0.000001000.00000 85 D39 -0.16446 0.11524 0.000001000.00000 86 D40 -0.05394 0.08397 0.000001000.00000 87 D41 0.00668 -0.03432 0.000001000.00000 88 D42 -0.16268 0.14774 0.000001000.00000 RFO step: Lambda0=1.903619809D-06 Lambda=-1.06141946D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09528268 RMS(Int)= 0.00372462 Iteration 2 RMS(Cart)= 0.00455229 RMS(Int)= 0.00119413 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00119412 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61219 -0.00081 0.00000 -0.01189 -0.01108 2.60111 R2 4.01706 0.00140 0.00000 0.06327 0.06322 4.08028 R3 2.02975 -0.00007 0.00000 -0.00256 -0.00256 2.02720 R4 2.03029 0.00000 0.00000 0.00042 0.00042 2.03071 R5 2.61345 -0.00057 0.00000 -0.01858 -0.01920 2.59425 R6 2.03434 -0.00017 0.00000 0.00210 0.00210 2.03644 R7 4.01792 0.00079 0.00000 0.14287 0.14271 4.16063 R8 2.02996 -0.00008 0.00000 -0.00335 -0.00335 2.02661 R9 2.03039 -0.00003 0.00000 -0.00166 -0.00166 2.02873 R10 2.61300 -0.00058 0.00000 -0.02472 -0.02396 2.58904 R11 2.03045 -0.00001 0.00000 -0.00073 -0.00073 2.02972 R12 2.02992 -0.00010 0.00000 -0.00401 -0.00401 2.02591 R13 2.61264 -0.00079 0.00000 -0.00590 -0.00652 2.60613 R14 2.03434 -0.00017 0.00000 0.00200 0.00200 2.03634 R15 2.03023 -0.00002 0.00000 -0.00051 -0.00051 2.02972 R16 2.02979 -0.00006 0.00000 -0.00196 -0.00196 2.02784 A1 1.80616 0.00007 0.00000 0.00460 0.00243 1.80859 A2 2.08932 -0.00011 0.00000 0.00154 0.00122 2.09054 A3 2.07136 0.00002 0.00000 -0.00746 -0.00665 2.06471 A4 1.76449 0.00015 0.00000 -0.00231 -0.00024 1.76425 A5 1.59937 -0.00015 0.00000 0.00255 0.00205 1.60142 A6 2.00006 0.00006 0.00000 0.00329 0.00316 2.00322 A7 2.12000 0.00015 0.00000 -0.00289 -0.00427 2.11573 A8 2.05165 -0.00013 0.00000 0.00249 0.00312 2.05477 A9 2.05029 -0.00007 0.00000 0.01205 0.01197 2.06225 A10 1.80710 0.00015 0.00000 0.00519 0.00082 1.80792 A11 2.08525 -0.00012 0.00000 -0.01058 -0.00983 2.07542 A12 2.07438 0.00005 0.00000 0.02806 0.02707 2.10145 A13 1.76049 0.00031 0.00000 0.00117 0.00263 1.76312 A14 1.60636 -0.00051 0.00000 -0.07086 -0.06857 1.53779 A15 1.99940 0.00009 0.00000 0.01581 0.01456 2.01396 A16 1.80596 0.00016 0.00000 -0.00997 -0.01224 1.79372 A17 1.60823 -0.00049 0.00000 -0.04431 -0.04462 1.56361 A18 1.75874 0.00026 0.00000 -0.02352 -0.02134 1.73740 A19 2.07298 0.00003 0.00000 0.00852 0.00794 2.08092 A20 2.08695 -0.00009 0.00000 0.01281 0.01204 2.09899 A21 1.99961 0.00009 0.00000 0.01861 0.01711 2.01672 A22 2.11996 0.00016 0.00000 -0.00329 -0.00577 2.11419 A23 2.04996 -0.00002 0.00000 0.00961 0.01078 2.06074 A24 2.05202 -0.00019 0.00000 0.00553 0.00598 2.05799 A25 1.80739 0.00005 0.00000 0.01961 0.01523 1.82262 A26 1.59726 -0.00016 0.00000 -0.02431 -0.02240 1.57487 A27 1.76638 0.00018 0.00000 0.02264 0.02412 1.79050 A28 2.07272 0.00004 0.00000 0.01154 0.01122 2.08394 A29 2.08767 -0.00013 0.00000 -0.02114 -0.01998 2.06769 A30 1.99983 0.00006 0.00000 0.00032 0.00009 1.99992 D1 1.13298 -0.00035 0.00000 0.06109 0.05866 1.19164 D2 -1.63040 -0.00019 0.00000 0.02394 0.02248 -1.60793 D3 3.07712 -0.00018 0.00000 0.06220 0.06067 3.13779 D4 0.31374 -0.00001 0.00000 0.02505 0.02449 0.33823 D5 -0.60324 -0.00022 0.00000 0.05782 0.05702 -0.54622 D6 2.91656 -0.00005 0.00000 0.02067 0.02084 2.93740 D7 -0.01129 0.00004 0.00000 -0.14273 -0.14388 -0.15517 D8 -2.10737 0.00004 0.00000 -0.15095 -0.15141 -2.25878 D9 2.16112 0.00000 0.00000 -0.14844 -0.14893 2.01218 D10 -2.18422 0.00007 0.00000 -0.14530 -0.14611 -2.33032 D11 2.00289 0.00007 0.00000 -0.15352 -0.15364 1.84926 D12 -0.01181 0.00002 0.00000 -0.15101 -0.15116 -0.16297 D13 2.08378 0.00002 0.00000 -0.14897 -0.14979 1.93398 D14 -0.01230 0.00003 0.00000 -0.15720 -0.15733 -0.16962 D15 -2.02700 -0.00002 0.00000 -0.15469 -0.15485 -2.18185 D16 -1.12213 0.00026 0.00000 0.08152 0.08157 -1.04056 D17 -3.06001 -0.00017 0.00000 0.08148 0.08240 -2.97761 D18 0.62399 -0.00024 0.00000 0.00979 0.00888 0.63287 D19 1.64153 0.00008 0.00000 0.11667 0.11606 1.75759 D20 -0.29634 -0.00035 0.00000 0.11663 0.11688 -0.17946 D21 -2.89553 -0.00042 0.00000 0.04493 0.04336 -2.85217 D22 -0.01131 0.00004 0.00000 -0.14320 -0.14355 -0.15485 D23 2.08805 -0.00004 0.00000 -0.14938 -0.14959 1.93846 D24 -2.17912 -0.00003 0.00000 -0.14352 -0.14350 -2.32262 D25 2.15581 0.00010 0.00000 -0.15231 -0.15295 2.00287 D26 -2.02802 0.00002 0.00000 -0.15850 -0.15899 -2.18701 D27 -0.01200 0.00003 0.00000 -0.15263 -0.15290 -0.16490 D28 -2.11176 0.00011 0.00000 -0.15220 -0.15253 -2.26429 D29 -0.01241 0.00003 0.00000 -0.15839 -0.15857 -0.17099 D30 2.00361 0.00004 0.00000 -0.15253 -0.15249 1.85113 D31 1.13281 -0.00030 0.00000 0.05440 0.05218 1.18500 D32 -1.63093 -0.00011 0.00000 0.01803 0.01659 -1.61434 D33 -0.61437 0.00018 0.00000 0.11024 0.10990 -0.50447 D34 2.90507 0.00036 0.00000 0.07387 0.07431 2.97938 D35 3.06853 0.00010 0.00000 0.02424 0.02267 3.09119 D36 0.30478 0.00029 0.00000 -0.01213 -0.01293 0.29186 D37 -1.12221 0.00031 0.00000 0.07354 0.07335 -1.04886 D38 0.61269 0.00016 0.00000 0.06020 0.05961 0.67230 D39 -3.06879 0.00011 0.00000 0.04166 0.04251 -3.02628 D40 1.64110 0.00015 0.00000 0.11079 0.10989 1.75100 D41 -2.90718 0.00000 0.00000 0.09745 0.09615 -2.81103 D42 -0.30547 -0.00005 0.00000 0.07891 0.07905 -0.22642 Item Value Threshold Converged? Maximum Force 0.001401 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.255320 0.001800 NO RMS Displacement 0.095121 0.001200 NO Predicted change in Energy=-4.639385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212650 -1.634851 2.036082 2 6 0 -1.916029 -0.330134 2.359098 3 6 0 -1.940938 0.661282 1.409830 4 6 0 -0.454040 -0.003615 -0.071580 5 6 0 0.137918 -1.070683 0.551329 6 6 0 -0.559751 -2.237275 0.784239 7 1 0 -2.182674 -2.391793 2.795639 8 1 0 -1.362915 -0.151551 3.266552 9 1 0 1.025786 -0.888906 1.134288 10 1 0 -1.247475 -2.597513 0.042003 11 1 0 -0.091276 -3.005399 1.369071 12 1 0 -2.919313 -1.816314 1.247111 13 1 0 -1.558937 1.630950 1.662681 14 1 0 -2.675418 0.645630 0.627004 15 1 0 -1.245826 -0.180389 -0.775480 16 1 0 0.086647 0.912552 -0.204323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376448 0.000000 3 C 2.395464 1.372820 0.000000 4 C 3.193099 2.855209 2.201710 0.000000 5 C 2.836891 2.834632 2.838726 1.370060 0.000000 6 C 2.159191 2.820790 3.271188 2.394335 1.379103 7 H 1.072746 2.124172 3.361572 4.112482 3.488181 8 H 2.106249 1.077637 2.107659 3.462812 3.235698 9 H 3.443420 3.235222 3.358639 2.104221 1.077587 10 H 2.415498 3.310121 3.601609 2.714913 2.123662 11 H 2.612189 3.386284 4.107001 3.349296 2.112903 12 H 1.074605 2.109934 2.668740 3.332025 3.222846 13 H 3.351451 2.111483 1.072434 2.626834 3.378348 14 H 2.720340 2.128130 1.073556 2.417448 3.296409 15 H 3.309848 3.208921 2.442779 1.074080 2.113715 16 H 4.098225 3.482256 2.603791 1.072065 2.122936 6 7 8 9 10 6 C 0.000000 7 H 2.589109 0.000000 8 H 3.340239 2.431552 0.000000 9 H 2.110583 3.913179 3.285747 0.000000 10 H 1.074081 2.915377 4.048922 3.046333 0.000000 11 H 1.073085 2.604909 3.655399 2.404682 1.806731 12 H 2.441105 1.808798 3.044988 4.054210 2.203996 13 H 4.090623 4.225529 2.405855 3.648241 4.539108 14 H 3.579373 3.764533 3.053748 4.038694 3.591549 15 H 2.670992 4.303589 4.043830 3.051136 2.551621 16 H 3.363999 5.006823 3.909030 2.432922 3.763126 11 12 13 14 15 11 H 0.000000 12 H 3.070275 0.000000 13 H 4.871957 3.729202 0.000000 14 H 4.534144 2.550526 1.813839 0.000000 15 H 3.729982 3.093167 3.053459 2.166333 0.000000 16 H 4.225821 4.311515 2.590318 2.896783 1.815550 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 -1.007132 1.230075 0.248006 2 6 0 -1.414643 0.091943 -0.410174 3 6 0 -1.167103 -1.155819 0.106011 4 6 0 1.028676 -1.229876 0.249525 5 6 0 1.413926 -0.093355 -0.411508 6 6 0 1.146055 1.157182 0.104563 7 1 0 -1.209722 2.193444 -0.178213 8 1 0 -1.634931 0.172645 -1.461964 9 1 0 1.633063 -0.168450 -1.463903 10 1 0 1.226450 1.318962 1.163342 11 1 0 1.369631 2.017362 -0.496782 12 1 0 -0.969222 1.211650 1.321784 13 1 0 -1.361876 -2.016841 -0.502938 14 1 0 -1.206483 -1.323018 1.165736 15 1 0 0.951494 -1.212917 1.320694 16 1 0 1.202921 -2.193738 -0.186289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5953739 3.6399611 2.3511390 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 228.2521226651 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 0.000021 -0.000186 0.023068 Ang= 2.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724450. 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) = -231.601289051 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0015 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 0.002347543 -0.011663183 -0.003986142 2 6 0.004207284 0.005703618 -0.000214933 3 6 0.000807273 0.004288200 0.000789720 4 6 0.002394466 0.002780902 -0.001831371 5 6 0.001094520 0.007166525 0.001068733 6 6 -0.009159093 -0.008071941 0.006848196 7 1 0.000567387 -0.001409138 0.000027473 8 1 0.000698578 -0.000137892 -0.001824633 9 1 -0.001601458 0.000563390 -0.000000229 10 1 -0.000093202 0.000598892 0.000081311 11 1 -0.000671542 -0.002104645 -0.000083388 12 1 -0.000381701 -0.000639060 0.000475904 13 1 -0.001933307 0.002342809 -0.000698974 14 1 0.000556711 -0.000854163 0.000576658 15 1 0.001236161 0.000192706 -0.000530172 16 1 -0.000069619 0.001242979 -0.000698154 ------------------------------------------------------------------- Cartesian Forces: Max 0.011663183 RMS 0.003303645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012075657 RMS 0.002425893 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22071 0.00229 0.01391 0.01724 0.01801 Eigenvalues --- 0.01962 0.04040 0.04262 0.05194 0.06144 Eigenvalues --- 0.06357 0.06407 0.06551 0.06719 0.07335 Eigenvalues --- 0.07824 0.08246 0.08348 0.08402 0.08779 Eigenvalues --- 0.09635 0.10095 0.15086 0.15110 0.15998 Eigenvalues --- 0.16970 0.19247 0.28713 0.34418 0.34428 Eigenvalues --- 0.34428 0.34433 0.34435 0.34435 0.34450 Eigenvalues --- 0.34481 0.34593 0.37396 0.38626 0.40725 Eigenvalues --- 0.41528 0.473211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R10 1 0.63325 -0.52514 -0.17414 -0.17274 0.17042 R5 D42 D4 A1 A25 1 0.16902 0.14272 -0.13623 -0.11652 -0.11569 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05269 -0.17414 -0.00771 -0.22071 2 R2 -0.57857 0.63325 0.00149 0.00229 3 R3 0.00449 0.00366 0.00024 0.01391 4 R4 0.00335 0.00256 0.00188 0.01724 5 R5 -0.05296 0.16902 0.00095 0.01801 6 R6 0.00027 -0.01979 -0.00028 0.01962 7 R7 0.58910 -0.52514 0.00017 0.04040 8 R8 -0.00371 0.00637 0.00347 0.04262 9 R9 -0.00263 0.00277 -0.00102 0.05194 10 R10 -0.05109 0.17042 0.00126 0.06144 11 R11 -0.00265 0.00282 -0.00032 0.06357 12 R12 -0.00371 0.00635 -0.00001 0.06407 13 R13 0.05450 -0.17274 -0.00167 0.06551 14 R14 0.00026 -0.02025 0.00276 0.06719 15 R15 0.00335 0.00256 0.00000 0.07335 16 R16 0.00447 0.00371 0.00019 0.07824 17 A1 0.10643 -0.11652 -0.00084 0.08246 18 A2 -0.04701 0.04317 0.00051 0.08348 19 A3 -0.01293 0.02804 -0.00152 0.08402 20 A4 0.04249 -0.00303 -0.00042 0.08779 21 A5 0.00439 -0.05029 -0.00173 0.09635 22 A6 -0.02158 0.01823 -0.00022 0.10095 23 A7 0.01038 0.04514 -0.00105 0.15086 24 A8 -0.01152 -0.02022 -0.00051 0.15110 25 A9 0.00212 -0.01470 -0.00013 0.15998 26 A10 -0.11477 0.07917 -0.00975 0.16970 27 A11 0.04008 -0.03977 -0.00103 0.19247 28 A12 0.01150 -0.00281 0.00476 0.28713 29 A13 -0.04089 0.01185 -0.00004 0.34418 30 A14 0.00560 0.02056 -0.00003 0.34428 31 A15 0.01792 -0.00787 -0.00007 0.34428 32 A16 -0.11372 0.08166 -0.00014 0.34433 33 A17 0.00416 0.02175 -0.00004 0.34435 34 A18 -0.04053 0.00895 -0.00013 0.34435 35 A19 0.00705 -0.00186 -0.00182 0.34450 36 A20 0.04233 -0.04015 0.00111 0.34481 37 A21 0.01789 -0.00725 -0.00002 0.34593 38 A22 -0.00883 0.06234 -0.00498 0.37396 39 A23 0.01176 -0.02222 0.00022 0.38626 40 A24 -0.00195 -0.02949 0.00077 0.40725 41 A25 0.10711 -0.11569 0.01165 0.41528 42 A26 0.00377 -0.04946 0.01158 0.47321 43 A27 0.04211 -0.00272 0.000001000.00000 44 A28 -0.01775 0.03414 0.000001000.00000 45 A29 -0.04430 0.03866 0.000001000.00000 46 A30 -0.02158 0.01863 0.000001000.00000 47 D1 0.06182 -0.04048 0.000001000.00000 48 D2 0.05832 -0.07064 0.000001000.00000 49 D3 0.16773 -0.10608 0.000001000.00000 50 D4 0.16423 -0.13623 0.000001000.00000 51 D5 -0.00149 0.07804 0.000001000.00000 52 D6 -0.00499 0.04788 0.000001000.00000 53 D7 -0.00484 0.00119 0.000001000.00000 54 D8 -0.00420 -0.00146 0.000001000.00000 55 D9 0.01247 -0.00805 0.000001000.00000 56 D10 -0.01426 0.00199 0.000001000.00000 57 D11 -0.01362 -0.00067 0.000001000.00000 58 D12 0.00305 -0.00725 0.000001000.00000 59 D13 0.00144 -0.00468 0.000001000.00000 60 D14 0.00208 -0.00733 0.000001000.00000 61 D15 0.01875 -0.01392 0.000001000.00000 62 D16 0.04874 -0.05347 0.000001000.00000 63 D17 0.15894 -0.10356 0.000001000.00000 64 D18 -0.01162 0.01899 0.000001000.00000 65 D19 0.04968 -0.02417 0.000001000.00000 66 D20 0.15988 -0.07426 0.000001000.00000 67 D21 -0.01067 0.04829 0.000001000.00000 68 D22 0.00812 -0.01044 0.000001000.00000 69 D23 0.00257 0.00322 0.000001000.00000 70 D24 0.01854 0.00049 0.000001000.00000 71 D25 -0.01018 -0.01805 0.000001000.00000 72 D26 -0.01573 -0.00439 0.000001000.00000 73 D27 0.00025 -0.00712 0.000001000.00000 74 D28 0.00692 -0.02131 0.000001000.00000 75 D29 0.00137 -0.00765 0.000001000.00000 76 D30 0.01734 -0.01037 0.000001000.00000 77 D31 -0.04786 0.05836 0.000001000.00000 78 D32 -0.05083 0.02968 0.000001000.00000 79 D33 0.01229 -0.01505 0.000001000.00000 80 D34 0.00932 -0.04373 0.000001000.00000 81 D35 -0.15859 0.10856 0.000001000.00000 82 D36 -0.16156 0.07988 0.000001000.00000 83 D37 -0.06547 0.04807 0.000001000.00000 84 D38 -0.00187 -0.06987 0.000001000.00000 85 D39 -0.17038 0.11274 0.000001000.00000 86 D40 -0.05991 0.07805 0.000001000.00000 87 D41 0.00369 -0.03990 0.000001000.00000 88 D42 -0.16482 0.14272 0.000001000.00000 RFO step: Lambda0=2.690898667D-04 Lambda=-2.55548236D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04598416 RMS(Int)= 0.00087214 Iteration 2 RMS(Cart)= 0.00104307 RMS(Int)= 0.00028849 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00028849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60111 0.01118 0.00000 0.01307 0.01337 2.61448 R2 4.08028 -0.00882 0.00000 -0.03139 -0.03139 4.04889 R3 2.02720 0.00103 0.00000 0.00260 0.00260 2.02980 R4 2.03071 0.00001 0.00000 -0.00018 -0.00018 2.03053 R5 2.59425 0.00391 0.00000 0.01560 0.01534 2.60959 R6 2.03644 -0.00120 0.00000 -0.00413 -0.00413 2.03231 R7 4.16063 0.00014 0.00000 -0.07569 -0.07575 4.08488 R8 2.02661 0.00126 0.00000 0.00336 0.00336 2.02996 R9 2.02873 -0.00079 0.00000 -0.00053 -0.00053 2.02820 R10 2.58904 0.00297 0.00000 0.01656 0.01685 2.60589 R11 2.02972 -0.00060 0.00000 -0.00067 -0.00067 2.02904 R12 2.02591 0.00111 0.00000 0.00344 0.00344 2.02935 R13 2.60613 0.01208 0.00000 0.01241 0.01216 2.61829 R14 2.03634 -0.00122 0.00000 -0.00413 -0.00413 2.03221 R15 2.02972 -0.00020 0.00000 -0.00005 -0.00005 2.02967 R16 2.02784 0.00117 0.00000 0.00252 0.00252 2.03036 A1 1.80859 -0.00165 0.00000 -0.01278 -0.01284 1.79575 A2 2.09054 0.00133 0.00000 0.00638 0.00596 2.09650 A3 2.06471 -0.00026 0.00000 0.00409 0.00432 2.06903 A4 1.76425 -0.00085 0.00000 -0.01131 -0.01091 1.75333 A5 1.60142 0.00154 0.00000 0.00510 0.00481 1.60623 A6 2.00322 -0.00057 0.00000 -0.00030 -0.00033 2.00289 A7 2.11573 0.00516 0.00000 0.01728 0.01715 2.13288 A8 2.05477 -0.00188 0.00000 -0.00804 -0.00787 2.04690 A9 2.06225 -0.00293 0.00000 -0.01262 -0.01272 2.04953 A10 1.80792 -0.00224 0.00000 -0.00824 -0.00912 1.79880 A11 2.07542 0.00109 0.00000 0.01117 0.01145 2.08687 A12 2.10145 -0.00041 0.00000 -0.01632 -0.01654 2.08492 A13 1.76312 0.00101 0.00000 0.01013 0.01027 1.77339 A14 1.53779 0.00116 0.00000 0.03029 0.03085 1.56865 A15 2.01396 -0.00066 0.00000 -0.00992 -0.01037 2.00359 A16 1.79372 -0.00271 0.00000 -0.00384 -0.00395 1.78977 A17 1.56361 0.00209 0.00000 0.02528 0.02501 1.58862 A18 1.73740 0.00036 0.00000 0.01536 0.01574 1.75314 A19 2.08092 -0.00079 0.00000 -0.00953 -0.00947 2.07146 A20 2.09899 0.00157 0.00000 0.00337 0.00306 2.10205 A21 2.01672 -0.00066 0.00000 -0.01005 -0.01048 2.00624 A22 2.11419 0.00508 0.00000 0.01897 0.01861 2.13280 A23 2.06074 -0.00266 0.00000 -0.01204 -0.01176 2.04899 A24 2.05799 -0.00208 0.00000 -0.01018 -0.01016 2.04783 A25 1.82262 -0.00140 0.00000 -0.01639 -0.01723 1.80539 A26 1.57487 0.00111 0.00000 0.01347 0.01403 1.58890 A27 1.79050 -0.00046 0.00000 -0.01917 -0.01899 1.77151 A28 2.08394 -0.00007 0.00000 -0.00258 -0.00278 2.08116 A29 2.06769 0.00102 0.00000 0.01383 0.01395 2.08164 A30 1.99992 -0.00056 0.00000 0.00055 0.00049 2.00041 D1 1.19164 0.00147 0.00000 -0.00908 -0.00967 1.18197 D2 -1.60793 0.00095 0.00000 0.00465 0.00421 -1.60371 D3 3.13779 -0.00011 0.00000 -0.02920 -0.02954 3.10825 D4 0.33823 -0.00063 0.00000 -0.01548 -0.01566 0.32257 D5 -0.54622 0.00070 0.00000 -0.00899 -0.00923 -0.55545 D6 2.93740 0.00018 0.00000 0.00473 0.00465 2.94205 D7 -0.15517 0.00054 0.00000 0.06242 0.06196 -0.09321 D8 -2.25878 0.00050 0.00000 0.06362 0.06346 -2.19531 D9 2.01218 0.00085 0.00000 0.06181 0.06172 2.07390 D10 -2.33032 0.00010 0.00000 0.06541 0.06500 -2.26533 D11 1.84926 0.00006 0.00000 0.06661 0.06650 1.91576 D12 -0.16297 0.00041 0.00000 0.06480 0.06476 -0.09821 D13 1.93398 0.00044 0.00000 0.06598 0.06564 1.99962 D14 -0.16962 0.00040 0.00000 0.06718 0.06714 -0.10248 D15 -2.18185 0.00075 0.00000 0.06537 0.06540 -2.11645 D16 -1.04056 -0.00111 0.00000 -0.05006 -0.05029 -1.09085 D17 -2.97761 -0.00134 0.00000 -0.06219 -0.06211 -3.03972 D18 0.63287 -0.00123 0.00000 -0.02377 -0.02405 0.60882 D19 1.75759 -0.00039 0.00000 -0.06294 -0.06326 1.69433 D20 -0.17946 -0.00061 0.00000 -0.07507 -0.07508 -0.25454 D21 -2.85217 -0.00050 0.00000 -0.03665 -0.03702 -2.88919 D22 -0.15485 0.00060 0.00000 0.06286 0.06259 -0.09227 D23 1.93846 0.00000 0.00000 0.05906 0.05882 1.99727 D24 -2.32262 -0.00027 0.00000 0.05461 0.05452 -2.26810 D25 2.00287 0.00134 0.00000 0.07617 0.07587 2.07874 D26 -2.18701 0.00074 0.00000 0.07237 0.07211 -2.11491 D27 -0.16490 0.00047 0.00000 0.06792 0.06781 -0.09709 D28 -2.26429 0.00096 0.00000 0.07268 0.07262 -2.19168 D29 -0.17099 0.00035 0.00000 0.06888 0.06885 -0.10214 D30 1.85113 0.00009 0.00000 0.06443 0.06455 1.91568 D31 1.18500 0.00102 0.00000 -0.00662 -0.00722 1.17778 D32 -1.61434 0.00036 0.00000 0.00625 0.00578 -1.60856 D33 -0.50447 0.00038 0.00000 -0.03145 -0.03161 -0.53608 D34 2.97938 -0.00028 0.00000 -0.01858 -0.01861 2.96077 D35 3.09119 0.00027 0.00000 0.01125 0.01093 3.10213 D36 0.29186 -0.00039 0.00000 0.02412 0.02393 0.31579 D37 -1.04886 -0.00156 0.00000 -0.04375 -0.04410 -1.09296 D38 0.67230 -0.00111 0.00000 -0.03848 -0.03872 0.63358 D39 -3.02628 -0.00053 0.00000 -0.01544 -0.01533 -3.04161 D40 1.75100 -0.00102 0.00000 -0.05697 -0.05740 1.69360 D41 -2.81103 -0.00057 0.00000 -0.05169 -0.05202 -2.86304 D42 -0.22642 0.00001 0.00000 -0.02866 -0.02863 -0.25505 Item Value Threshold Converged? Maximum Force 0.012076 0.000450 NO RMS Force 0.002426 0.000300 NO Maximum Displacement 0.124552 0.001800 NO RMS Displacement 0.046194 0.001200 NO Predicted change in Energy=-1.299831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.195797 -1.650770 2.057781 2 6 0 -1.893090 -0.330351 2.338842 3 6 0 -1.942551 0.657299 1.374949 4 6 0 -0.442185 0.027039 -0.047830 5 6 0 0.116719 -1.070367 0.572575 6 6 0 -0.589540 -2.245804 0.770726 7 1 0 -2.116764 -2.397213 2.826100 8 1 0 -1.304451 -0.135898 3.217644 9 1 0 0.979869 -0.902598 1.191696 10 1 0 -1.285553 -2.572485 0.020766 11 1 0 -0.140879 -3.038507 1.340553 12 1 0 -2.929934 -1.859495 1.301441 13 1 0 -1.609110 1.649753 1.615317 14 1 0 -2.689522 0.607305 0.605884 15 1 0 -1.193283 -0.132197 -0.798416 16 1 0 0.119181 0.936280 -0.154483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383522 0.000000 3 C 2.420242 1.380937 0.000000 4 C 3.213066 2.815858 2.161626 0.000000 5 C 2.808991 2.776086 2.805214 1.378976 0.000000 6 C 2.142578 2.797712 3.259406 2.420240 1.385538 7 H 1.074122 2.135268 3.386182 4.115906 3.439090 8 H 2.105853 1.075453 2.105197 3.381327 3.144733 9 H 3.375607 3.145998 3.317740 2.103067 1.075400 10 H 2.414028 3.281729 3.563280 2.733770 2.127726 11 H 2.581263 3.376527 4.111713 3.378752 2.128315 12 H 1.074511 2.118851 2.704548 3.401240 3.230489 13 H 3.381335 2.127192 1.074209 2.600188 3.385978 14 H 2.729591 2.125240 1.073278 2.411342 3.269660 15 H 3.386585 3.220463 2.430684 1.073723 2.115628 16 H 4.116560 3.445324 2.582196 1.073884 2.134303 6 7 8 9 10 6 C 0.000000 7 H 2.565132 0.000000 8 H 3.309110 2.434483 0.000000 9 H 2.108189 3.807136 3.148081 0.000000 10 H 1.074056 2.931131 4.019620 3.048235 0.000000 11 H 1.074420 2.553865 3.647261 2.416680 1.808119 12 H 2.430708 1.809689 3.047100 4.026693 2.202833 13 H 4.114392 4.254603 2.418433 3.660159 4.524885 14 H 3.546453 3.779489 3.048288 4.010912 3.524848 15 H 2.700749 4.372668 4.017600 3.045759 2.575767 16 H 3.388798 4.999550 3.814123 2.436074 3.783573 11 12 13 14 15 11 H 0.000000 12 H 3.028272 0.000000 13 H 4.920466 3.762701 0.000000 14 H 4.508577 2.574237 1.809128 0.000000 15 H 3.758907 3.226285 3.028922 2.181205 0.000000 16 H 4.254609 4.385565 2.574535 2.928344 1.810761 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 -1.009667 1.245863 0.221505 2 6 0 -1.385973 0.074836 -0.411915 3 6 0 -1.139457 -1.169320 0.134247 4 6 0 1.019063 -1.245732 0.221300 5 6 0 1.385956 -0.077032 -0.412030 6 6 0 1.129787 1.170393 0.133885 7 1 0 -1.190686 2.194828 -0.248002 8 1 0 -1.568421 0.123799 -1.470648 9 1 0 1.569856 -0.124466 -1.470528 10 1 0 1.197449 1.301462 1.197764 11 1 0 1.351838 2.050819 -0.440504 12 1 0 -1.002969 1.269303 1.295740 13 1 0 -1.364199 -2.052119 -0.435037 14 1 0 -1.184595 -1.296695 1.198983 15 1 0 0.994275 -1.264454 1.294574 16 1 0 1.199196 -2.196522 -0.244294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5159945 3.7448944 2.3701983 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 228.4998858678 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000386 0.000069 -0.002741 Ang= 0.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724491. 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) = -231.602464477 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 0.002886634 -0.000118683 -0.002859343 2 6 -0.001852489 0.002348161 -0.000118875 3 6 -0.000684670 -0.002378350 0.002143493 4 6 0.001437422 -0.003264000 0.000374443 5 6 0.000869632 0.000764537 -0.002405599 6 6 -0.003304065 0.002080362 0.002171460 7 1 0.000158451 0.000721853 0.000160881 8 1 0.000743431 0.000057190 0.000357620 9 1 0.000323674 0.000378410 0.000747520 10 1 0.000000007 0.000411765 -0.000211761 11 1 0.000221908 -0.000004978 -0.000824238 12 1 -0.000439967 -0.000217814 0.000467351 13 1 -0.000308679 -0.000249818 0.000020777 14 1 -0.000380589 -0.000391256 -0.000041260 15 1 0.000169910 0.000285576 -0.000740853 16 1 0.000159390 -0.000422953 0.000758384 ------------------------------------------------------------------- Cartesian Forces: Max 0.003304065 RMS 0.001303134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003202792 RMS 0.000740718 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 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21463 -0.00256 0.01411 0.01781 0.01784 Eigenvalues --- 0.01971 0.04018 0.04307 0.05242 0.06234 Eigenvalues --- 0.06328 0.06396 0.06551 0.06733 0.07367 Eigenvalues --- 0.07845 0.08209 0.08270 0.08280 0.08698 Eigenvalues --- 0.09639 0.09983 0.15066 0.15085 0.15817 Eigenvalues --- 0.17357 0.19270 0.28988 0.34418 0.34428 Eigenvalues --- 0.34428 0.34433 0.34435 0.34435 0.34462 Eigenvalues --- 0.34486 0.34593 0.37707 0.38495 0.40719 Eigenvalues --- 0.41690 0.477131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R10 1 0.64153 -0.51857 -0.17737 -0.17645 0.16563 R5 D42 D4 D39 A1 1 0.16481 0.14579 -0.13547 0.11456 -0.11327 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05230 -0.17737 -0.00392 -0.21463 2 R2 -0.58257 0.64153 0.00168 -0.00256 3 R3 0.00422 0.00281 0.00001 0.01411 4 R4 0.00311 0.00262 0.00032 0.01781 5 R5 -0.05312 0.16481 0.00023 0.01784 6 R6 0.00010 -0.01817 0.00000 0.01971 7 R7 0.58636 -0.51857 0.00001 0.04018 8 R8 -0.00398 0.00553 -0.00016 0.04307 9 R9 -0.00288 0.00334 -0.00012 0.05242 10 R10 -0.05186 0.16563 -0.00056 0.06234 11 R11 -0.00288 0.00350 0.00004 0.06328 12 R12 -0.00398 0.00545 -0.00001 0.06396 13 R13 0.05350 -0.17645 -0.00037 0.06551 14 R14 0.00010 -0.01856 0.00017 0.06733 15 R15 0.00311 0.00261 0.00010 0.07367 16 R16 0.00421 0.00293 -0.00005 0.07845 17 A1 0.10849 -0.11327 0.00019 0.08209 18 A2 -0.04405 0.03894 -0.00025 0.08270 19 A3 -0.01312 0.02769 0.00015 0.08280 20 A4 0.04199 -0.00151 -0.00001 0.08698 21 A5 0.00169 -0.05176 -0.00013 0.09639 22 A6 -0.02087 0.01782 0.00007 0.09983 23 A7 0.00614 0.04265 -0.00007 0.15066 24 A8 -0.00959 -0.01892 -0.00003 0.15085 25 A9 0.00381 -0.01293 0.00006 0.15817 26 A10 -0.11171 0.08399 0.00196 0.17357 27 A11 0.04237 -0.04504 0.00016 0.19270 28 A12 0.01327 -0.00093 -0.00200 0.28988 29 A13 -0.04146 0.00829 0.00005 0.34418 30 A14 0.00222 0.01573 0.00003 0.34428 31 A15 0.01970 -0.00658 -0.00003 0.34428 32 A16 -0.11078 0.08464 0.00006 0.34433 33 A17 0.00065 0.01782 0.00000 0.34435 34 A18 -0.04098 0.00524 -0.00003 0.34435 35 A19 0.01090 -0.00198 0.00047 0.34462 36 A20 0.04324 -0.04312 -0.00037 0.34486 37 A21 0.01973 -0.00641 -0.00003 0.34593 38 A22 -0.00587 0.05307 0.00293 0.37707 39 A23 0.00981 -0.01702 -0.00012 0.38495 40 A24 -0.00364 -0.02494 -0.00027 0.40719 41 A25 0.10936 -0.11272 -0.00107 0.41690 42 A26 0.00039 -0.05233 -0.00334 0.47713 43 A27 0.04229 0.00012 0.000001000.00000 44 A28 -0.01583 0.03291 0.000001000.00000 45 A29 -0.04295 0.03489 0.000001000.00000 46 A30 -0.02093 0.01810 0.000001000.00000 47 D1 0.05704 -0.04061 0.000001000.00000 48 D2 0.05525 -0.07176 0.000001000.00000 49 D3 0.16539 -0.10432 0.000001000.00000 50 D4 0.16360 -0.13547 0.000001000.00000 51 D5 -0.00474 0.07853 0.000001000.00000 52 D6 -0.00653 0.04739 0.000001000.00000 53 D7 -0.00358 -0.00831 0.000001000.00000 54 D8 -0.00488 -0.00930 0.000001000.00000 55 D9 0.01160 -0.01567 0.000001000.00000 56 D10 -0.01367 -0.00717 0.000001000.00000 57 D11 -0.01497 -0.00816 0.000001000.00000 58 D12 0.00151 -0.01453 0.000001000.00000 59 D13 0.00197 -0.01377 0.000001000.00000 60 D14 0.00067 -0.01476 0.000001000.00000 61 D15 0.01715 -0.02113 0.000001000.00000 62 D16 0.05287 -0.04611 0.000001000.00000 63 D17 0.16282 -0.09404 0.000001000.00000 64 D18 -0.00740 0.02266 0.000001000.00000 65 D19 0.05209 -0.01605 0.000001000.00000 66 D20 0.16204 -0.06398 0.000001000.00000 67 D21 -0.00817 0.05272 0.000001000.00000 68 D22 0.00434 -0.01603 0.000001000.00000 69 D23 -0.00056 -0.00084 0.000001000.00000 70 D24 0.01532 -0.00303 0.000001000.00000 71 D25 -0.01190 -0.02804 0.000001000.00000 72 D26 -0.01679 -0.01285 0.000001000.00000 73 D27 -0.00091 -0.01504 0.000001000.00000 74 D28 0.00487 -0.03045 0.000001000.00000 75 D29 -0.00002 -0.01526 0.000001000.00000 76 D30 0.01585 -0.01744 0.000001000.00000 77 D31 -0.05244 0.05853 0.000001000.00000 78 D32 -0.05281 0.02878 0.000001000.00000 79 D33 0.00827 -0.01140 0.000001000.00000 80 D34 0.00790 -0.04115 0.000001000.00000 81 D35 -0.16235 0.10544 0.000001000.00000 82 D36 -0.16271 0.07569 0.000001000.00000 83 D37 -0.05805 0.05277 0.000001000.00000 84 D38 0.00327 -0.06689 0.000001000.00000 85 D39 -0.16633 0.11456 0.000001000.00000 86 D40 -0.05511 0.08401 0.000001000.00000 87 D41 0.00622 -0.03565 0.000001000.00000 88 D42 -0.16338 0.14579 0.000001000.00000 RFO step: Lambda0=7.158827322D-05 Lambda=-3.41817537D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09350054 RMS(Int)= 0.00400247 Iteration 2 RMS(Cart)= 0.00490402 RMS(Int)= 0.00103605 Iteration 3 RMS(Cart)= 0.00001000 RMS(Int)= 0.00103602 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61448 -0.00094 0.00000 -0.02044 -0.02054 2.59394 R2 4.04889 -0.00201 0.00000 -0.02342 -0.02348 4.02540 R3 2.02980 -0.00037 0.00000 -0.00261 -0.00261 2.02719 R4 2.03053 0.00001 0.00000 -0.00009 -0.00009 2.03044 R5 2.60959 -0.00312 0.00000 -0.00176 -0.00158 2.60801 R6 2.03231 0.00071 0.00000 0.00721 0.00721 2.03953 R7 4.08488 0.00192 0.00000 -0.12883 -0.12878 3.95611 R8 2.02996 -0.00032 0.00000 -0.00204 -0.00204 2.02792 R9 2.02820 0.00031 0.00000 0.00624 0.00624 2.03445 R10 2.60589 -0.00320 0.00000 0.00431 0.00416 2.61005 R11 2.02904 0.00036 0.00000 0.00527 0.00527 2.03431 R12 2.02935 -0.00035 0.00000 -0.00129 -0.00129 2.02805 R13 2.61829 -0.00081 0.00000 -0.02618 -0.02611 2.59218 R14 2.03221 0.00075 0.00000 0.00764 0.00764 2.03986 R15 2.02967 0.00002 0.00000 0.00130 0.00130 2.03097 R16 2.03036 -0.00034 0.00000 -0.00323 -0.00323 2.02713 A1 1.79575 0.00089 0.00000 0.02318 0.02000 1.81575 A2 2.09650 -0.00038 0.00000 -0.01668 -0.01648 2.08002 A3 2.06903 -0.00011 0.00000 0.00574 0.00608 2.07510 A4 1.75333 -0.00016 0.00000 0.01244 0.01415 1.76748 A5 1.60623 0.00002 0.00000 -0.01484 -0.01411 1.59212 A6 2.00289 0.00011 0.00000 0.00034 0.00011 2.00300 A7 2.13288 -0.00185 0.00000 -0.03910 -0.04052 2.09235 A8 2.04690 0.00090 0.00000 0.01492 0.01462 2.06152 A9 2.04953 0.00077 0.00000 0.00739 0.00727 2.05680 A10 1.79880 0.00027 0.00000 0.02749 0.02479 1.82359 A11 2.08687 -0.00031 0.00000 -0.01377 -0.01407 2.07280 A12 2.08492 0.00003 0.00000 -0.01701 -0.01880 2.06611 A13 1.77339 0.00002 0.00000 -0.01405 -0.01220 1.76119 A14 1.56865 0.00003 0.00000 0.06679 0.06742 1.63607 A15 2.00359 0.00013 0.00000 -0.00757 -0.00854 1.99505 A16 1.78977 0.00032 0.00000 0.04188 0.03860 1.82837 A17 1.58862 -0.00001 0.00000 0.03851 0.03909 1.62771 A18 1.75314 -0.00002 0.00000 0.01209 0.01413 1.76727 A19 2.07146 0.00005 0.00000 0.00323 0.00101 2.07247 A20 2.10205 -0.00027 0.00000 -0.03461 -0.03484 2.06721 A21 2.00624 0.00009 0.00000 -0.01188 -0.01344 1.99280 A22 2.13280 -0.00192 0.00000 -0.03826 -0.04123 2.09157 A23 2.04899 0.00093 0.00000 0.00947 0.00987 2.05886 A24 2.04783 0.00081 0.00000 0.01160 0.01221 2.06004 A25 1.80539 0.00085 0.00000 0.00927 0.00646 1.81185 A26 1.58890 -0.00007 0.00000 0.00704 0.00750 1.59640 A27 1.77151 -0.00006 0.00000 -0.00986 -0.00824 1.76327 A28 2.08116 -0.00005 0.00000 -0.00953 -0.00949 2.07167 A29 2.08164 -0.00046 0.00000 0.00184 0.00242 2.08405 A30 2.00041 0.00014 0.00000 0.00418 0.00400 2.00441 D1 1.18197 -0.00019 0.00000 -0.09287 -0.09379 1.08818 D2 -1.60371 0.00020 0.00000 -0.04145 -0.04150 -1.64521 D3 3.10825 0.00006 0.00000 -0.06875 -0.06997 3.03828 D4 0.32257 0.00045 0.00000 -0.01732 -0.01767 0.30489 D5 -0.55545 -0.00070 0.00000 -0.09084 -0.09097 -0.64641 D6 2.94205 -0.00030 0.00000 -0.03942 -0.03867 2.90338 D7 -0.09321 0.00027 0.00000 0.14348 0.14335 0.05015 D8 -2.19531 0.00020 0.00000 0.14987 0.14997 -2.04535 D9 2.07390 0.00008 0.00000 0.14508 0.14511 2.21902 D10 -2.26533 0.00041 0.00000 0.14787 0.14764 -2.11768 D11 1.91576 0.00034 0.00000 0.15426 0.15426 2.07001 D12 -0.09821 0.00022 0.00000 0.14947 0.14940 0.05119 D13 1.99962 0.00032 0.00000 0.14922 0.14898 2.14860 D14 -0.10248 0.00025 0.00000 0.15561 0.15559 0.05311 D15 -2.11645 0.00013 0.00000 0.15082 0.15074 -1.96571 D16 -1.09085 0.00010 0.00000 -0.05243 -0.05109 -1.14194 D17 -3.03972 0.00003 0.00000 -0.04773 -0.04640 -3.08612 D18 0.60882 0.00030 0.00000 0.03823 0.03788 0.64670 D19 1.69433 -0.00027 0.00000 -0.10250 -0.10180 1.59253 D20 -0.25454 -0.00034 0.00000 -0.09780 -0.09710 -0.35164 D21 -2.88919 -0.00007 0.00000 -0.01184 -0.01283 -2.90202 D22 -0.09227 0.00026 0.00000 0.14172 0.14253 0.05027 D23 1.99727 0.00036 0.00000 0.16150 0.16260 2.15987 D24 -2.26810 0.00045 0.00000 0.15886 0.15967 -2.10843 D25 2.07874 0.00004 0.00000 0.13180 0.13178 2.21052 D26 -2.11491 0.00014 0.00000 0.15158 0.15184 -1.96306 D27 -0.09709 0.00023 0.00000 0.14894 0.14892 0.05183 D28 -2.19168 0.00019 0.00000 0.13781 0.13730 -2.05437 D29 -0.10214 0.00029 0.00000 0.15759 0.15737 0.05523 D30 1.91568 0.00037 0.00000 0.15495 0.15444 2.07012 D31 1.17778 -0.00050 0.00000 -0.08344 -0.08376 1.09402 D32 -1.60856 -0.00010 0.00000 -0.03131 -0.03102 -1.63958 D33 -0.53608 -0.00070 0.00000 -0.15435 -0.15388 -0.68996 D34 2.96077 -0.00029 0.00000 -0.10222 -0.10114 2.85963 D35 3.10213 -0.00043 0.00000 -0.05442 -0.05586 3.04626 D36 0.31579 -0.00002 0.00000 -0.00229 -0.00313 0.31266 D37 -1.09296 -0.00017 0.00000 -0.04354 -0.04217 -1.13513 D38 0.63358 0.00024 0.00000 -0.03268 -0.03254 0.60105 D39 -3.04161 -0.00048 0.00000 -0.03863 -0.03759 -3.07921 D40 1.69360 -0.00055 0.00000 -0.09603 -0.09540 1.59820 D41 -2.86304 -0.00014 0.00000 -0.08518 -0.08577 -2.94881 D42 -0.25505 -0.00086 0.00000 -0.09113 -0.09082 -0.34588 Item Value Threshold Converged? Maximum Force 0.003203 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.279684 0.001800 NO RMS Displacement 0.092835 0.001200 NO Predicted change in Energy=-1.980664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.150561 -1.638605 2.107069 2 6 0 -1.891575 -0.311634 2.344243 3 6 0 -1.964709 0.598834 1.309651 4 6 0 -0.418430 0.042780 0.012543 5 6 0 0.126826 -1.091744 0.581058 6 6 0 -0.639966 -2.220316 0.722416 7 1 0 -1.997853 -2.350227 2.895134 8 1 0 -1.281978 -0.057014 3.197699 9 1 0 0.978024 -0.971706 1.233940 10 1 0 -1.375494 -2.441995 -0.029203 11 1 0 -0.227945 -3.078532 1.216795 12 1 0 -2.923903 -1.899848 1.408381 13 1 0 -1.708623 1.622718 1.503776 14 1 0 -2.731410 0.467219 0.565422 15 1 0 -1.080850 -0.066995 -0.828899 16 1 0 0.171557 0.939056 -0.006480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372653 0.000000 3 C 2.382551 1.380102 0.000000 4 C 3.195992 2.780753 2.093481 0.000000 5 C 2.795399 2.791297 2.786291 1.381179 0.000000 6 C 2.130152 2.799985 3.169763 2.382142 1.371724 7 H 1.072741 2.114389 3.348405 4.065758 3.384227 8 H 2.108397 1.079271 2.112104 3.301649 3.146777 9 H 3.315894 3.146915 3.336466 2.114492 1.079446 10 H 2.410356 3.230793 3.374366 2.663047 2.110109 11 H 2.561724 3.419727 4.067923 3.350984 2.115976 12 H 1.074463 2.112809 2.678286 3.464038 3.262582 13 H 3.345968 2.116973 1.073127 2.526772 3.404201 14 H 2.673678 2.115688 1.076582 2.415719 3.255783 15 H 3.497734 3.284197 2.407889 1.076511 2.120511 16 H 4.062469 3.368478 2.532111 1.073200 2.114556 6 7 8 9 10 6 C 0.000000 7 H 2.565432 0.000000 8 H 3.349489 2.421332 0.000000 9 H 2.106792 3.676375 3.130595 0.000000 10 H 1.074744 2.991237 4.013698 3.048988 0.000000 11 H 1.072710 2.545551 3.763581 2.427626 1.809575 12 H 2.406162 1.808548 3.048543 4.014587 2.181316 13 H 4.064660 4.219458 2.423407 3.744586 4.356936 14 H 3.409051 3.728762 3.050336 4.034517 3.264293 15 H 2.690306 4.463459 4.031629 3.051683 2.523282 16 H 3.342378 4.893372 3.656731 2.416618 3.718251 11 12 13 14 15 11 H 0.000000 12 H 2.948592 0.000000 13 H 4.937258 3.727530 0.000000 14 H 4.389074 2.520047 1.806040 0.000000 15 H 3.739206 3.429520 2.947982 2.225728 0.000000 16 H 4.218651 4.432052 2.506660 2.996151 1.804726 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 -1.094737 1.172214 0.157821 2 6 0 -1.394935 -0.036435 -0.419438 3 6 0 -1.016313 -1.208620 0.202903 4 6 0 1.076380 -1.173126 0.157729 5 6 0 1.395301 0.040494 -0.419395 6 6 0 1.034621 1.208210 0.203482 7 1 0 -1.308205 2.075797 -0.379525 8 1 0 -1.563708 -0.063194 -1.485096 9 1 0 1.564249 0.065295 -1.485248 10 1 0 1.038523 1.242681 1.277666 11 1 0 1.234372 2.145615 -0.278262 12 1 0 -1.142121 1.262770 1.227412 13 1 0 -1.214267 -2.141642 -0.288917 14 1 0 -1.062568 -1.255524 1.277468 15 1 0 1.162455 -1.277020 1.225752 16 1 0 1.289369 -2.071201 -0.389861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174895 3.7848701 2.4191399 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 230.0172132117 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999401 -0.000988 0.000199 -0.034602 Ang= -3.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.602071874 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -0.005894542 -0.004284380 0.007466679 2 6 0.004511122 -0.003856638 0.001587428 3 6 0.001402089 0.009496888 -0.006233939 4 6 -0.002237237 0.011277708 -0.002606345 5 6 -0.000715271 -0.001931390 0.005479641 6 6 0.005391188 -0.008814329 -0.003122110 7 1 -0.000277202 -0.001951286 0.000165702 8 1 -0.001709419 -0.000575873 -0.001619031 9 1 -0.001626284 -0.000532333 -0.001997359 10 1 -0.000086982 -0.000043772 0.000722970 11 1 -0.001067492 -0.001539147 0.001109241 12 1 0.001125659 -0.000316126 -0.000625986 13 1 -0.000187344 0.001687048 -0.000979850 14 1 0.001478532 -0.000163200 0.000231792 15 1 -0.000173140 -0.000120105 0.001840872 16 1 0.000066322 0.001666936 -0.001419706 ------------------------------------------------------------------- Cartesian Forces: Max 0.011277708 RMS 0.003551548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011393318 RMS 0.002644913 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 9 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21617 0.00291 0.01373 0.01543 0.01838 Eigenvalues --- 0.02018 0.04156 0.04232 0.05329 0.06159 Eigenvalues --- 0.06258 0.06482 0.06684 0.06767 0.07329 Eigenvalues --- 0.07879 0.08207 0.08288 0.08297 0.08663 Eigenvalues --- 0.09864 0.10077 0.14728 0.14729 0.16163 Eigenvalues --- 0.17756 0.19204 0.29058 0.34417 0.34428 Eigenvalues --- 0.34428 0.34433 0.34435 0.34435 0.34474 Eigenvalues --- 0.34494 0.34593 0.37918 0.38526 0.40636 Eigenvalues --- 0.41810 0.485991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.63695 -0.52610 -0.17376 -0.17272 0.16982 R5 D42 D4 A25 A1 1 0.16960 0.13914 -0.13629 -0.11326 -0.11163 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05239 -0.17272 0.00796 -0.21617 2 R2 -0.58751 0.63695 -0.00078 0.00291 3 R3 0.00386 0.00328 -0.00006 0.01373 4 R4 0.00278 0.00226 0.00029 0.01543 5 R5 -0.05301 0.16960 -0.00094 0.01838 6 R6 -0.00014 -0.01851 0.00001 0.02018 7 R7 0.57938 -0.52610 -0.00019 0.04156 8 R8 -0.00433 0.00620 -0.00007 0.04232 9 R9 -0.00319 0.00321 0.00029 0.05329 10 R10 -0.05336 0.16982 0.00000 0.06159 11 R11 -0.00319 0.00324 -0.00151 0.06258 12 R12 -0.00433 0.00619 0.00018 0.06482 13 R13 0.05214 -0.17376 0.00054 0.06684 14 R14 -0.00015 -0.01897 0.00018 0.06767 15 R15 0.00278 0.00226 0.00025 0.07329 16 R16 0.00386 0.00338 0.00005 0.07879 17 A1 0.11235 -0.11163 0.00100 0.08207 18 A2 -0.04422 0.03782 -0.00051 0.08288 19 A3 -0.01591 0.03157 -0.00041 0.08297 20 A4 0.04002 0.00010 0.00003 0.08663 21 A5 0.00024 -0.05424 0.00040 0.09864 22 A6 -0.02144 0.01829 -0.00015 0.10077 23 A7 -0.00313 0.05222 0.00020 0.14728 24 A8 -0.00561 -0.02239 0.00031 0.14729 25 A9 0.00784 -0.01791 -0.00018 0.16163 26 A10 -0.10876 0.08548 -0.00631 0.17756 27 A11 0.04682 -0.04838 -0.00022 0.19204 28 A12 0.01855 -0.00654 0.00900 0.29058 29 A13 -0.04299 0.00798 0.00000 0.34417 30 A14 -0.00208 0.02123 -0.00004 0.34428 31 A15 0.02377 -0.01043 0.00005 0.34428 32 A16 -0.10748 0.08387 -0.00004 0.34433 33 A17 -0.00433 0.02283 -0.00001 0.34435 34 A18 -0.04192 0.00730 0.00006 0.34435 35 A19 0.02043 -0.00850 -0.00109 0.34474 36 A20 0.04538 -0.04576 0.00190 0.34494 37 A21 0.02371 -0.01109 0.00013 0.34593 38 A22 0.00203 0.04701 -0.01089 0.37918 39 A23 0.00526 -0.01444 -0.00009 0.38526 40 A24 -0.00814 -0.02070 -0.00012 0.40636 41 A25 0.11362 -0.11326 0.00718 0.41810 42 A26 -0.00224 -0.05357 0.01582 0.48599 43 A27 0.04117 0.00089 0.000001000.00000 44 A28 -0.01375 0.03021 0.000001000.00000 45 A29 -0.04582 0.03877 0.000001000.00000 46 A30 -0.02133 0.01802 0.000001000.00000 47 D1 0.05388 -0.04933 0.000001000.00000 48 D2 0.05444 -0.07679 0.000001000.00000 49 D3 0.16074 -0.10884 0.000001000.00000 50 D4 0.16130 -0.13629 0.000001000.00000 51 D5 -0.00841 0.07156 0.000001000.00000 52 D6 -0.00785 0.04410 0.000001000.00000 53 D7 0.00245 -0.00585 0.000001000.00000 54 D8 -0.00206 -0.00191 0.000001000.00000 55 D9 0.01532 -0.00827 0.000001000.00000 56 D10 -0.01216 -0.00199 0.000001000.00000 57 D11 -0.01667 0.00194 0.000001000.00000 58 D12 0.00071 -0.00441 0.000001000.00000 59 D13 0.00503 -0.00825 0.000001000.00000 60 D14 0.00053 -0.00431 0.000001000.00000 61 D15 0.01790 -0.01067 0.000001000.00000 62 D16 0.06085 -0.04883 0.000001000.00000 63 D17 0.16633 -0.09397 0.000001000.00000 64 D18 -0.00092 0.02631 0.000001000.00000 65 D19 0.05721 -0.02253 0.000001000.00000 66 D20 0.16270 -0.06767 0.000001000.00000 67 D21 -0.00455 0.05261 0.000001000.00000 68 D22 -0.00195 -0.00226 0.000001000.00000 69 D23 -0.00587 0.01531 0.000001000.00000 70 D24 0.01090 0.01067 0.000001000.00000 71 D25 -0.01292 -0.01783 0.000001000.00000 72 D26 -0.01684 -0.00026 0.000001000.00000 73 D27 -0.00007 -0.00490 0.000001000.00000 74 D28 0.00400 -0.02207 0.000001000.00000 75 D29 0.00007 -0.00450 0.000001000.00000 76 D30 0.01685 -0.00914 0.000001000.00000 77 D31 -0.06366 0.05459 0.000001000.00000 78 D32 -0.05951 0.02801 0.000001000.00000 79 D33 0.00007 -0.02147 0.000001000.00000 80 D34 0.00422 -0.04804 0.000001000.00000 81 D35 -0.16710 0.09853 0.000001000.00000 82 D36 -0.16295 0.07196 0.000001000.00000 83 D37 -0.05154 0.05154 0.000001000.00000 84 D38 0.00884 -0.06942 0.000001000.00000 85 D39 -0.16035 0.11110 0.000001000.00000 86 D40 -0.05261 0.07958 0.000001000.00000 87 D41 0.00777 -0.04138 0.000001000.00000 88 D42 -0.16143 0.13914 0.000001000.00000 RFO step: Lambda0=2.925704492D-04 Lambda=-1.70589080D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02506118 RMS(Int)= 0.00032291 Iteration 2 RMS(Cart)= 0.00039504 RMS(Int)= 0.00010381 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59394 0.00705 0.00000 0.02075 0.02068 2.61462 R2 4.02540 0.00360 0.00000 -0.01174 -0.01178 4.01363 R3 2.02719 0.00138 0.00000 0.00272 0.00272 2.02991 R4 2.03044 -0.00033 0.00000 -0.00083 -0.00083 2.02961 R5 2.60801 0.01135 0.00000 0.01040 0.01048 2.61849 R6 2.03953 -0.00238 0.00000 -0.00447 -0.00447 2.03506 R7 3.95611 -0.00392 0.00000 0.04400 0.04404 4.00014 R8 2.02792 0.00139 0.00000 0.00261 0.00261 2.03053 R9 2.03445 -0.00119 0.00000 -0.00387 -0.00387 2.03058 R10 2.61005 0.01139 0.00000 0.00922 0.00915 2.61920 R11 2.03431 -0.00132 0.00000 -0.00385 -0.00385 2.03046 R12 2.02805 0.00145 0.00000 0.00254 0.00254 2.03059 R13 2.59218 0.00681 0.00000 0.02180 0.02185 2.61404 R14 2.03986 -0.00255 0.00000 -0.00487 -0.00487 2.03498 R15 2.03097 -0.00044 0.00000 -0.00140 -0.00140 2.02957 R16 2.02713 0.00133 0.00000 0.00281 0.00281 2.02994 A1 1.81575 -0.00251 0.00000 -0.00684 -0.00698 1.80877 A2 2.08002 0.00121 0.00000 0.00816 0.00822 2.08824 A3 2.07510 0.00033 0.00000 -0.00212 -0.00215 2.07295 A4 1.76748 0.00080 0.00000 0.00075 0.00081 1.76829 A5 1.59212 -0.00020 0.00000 0.00247 0.00253 1.59465 A6 2.00300 -0.00056 0.00000 -0.00448 -0.00449 1.99851 A7 2.09235 0.00740 0.00000 0.02754 0.02748 2.11983 A8 2.06152 -0.00343 0.00000 -0.00966 -0.00982 2.05170 A9 2.05680 -0.00333 0.00000 -0.00846 -0.00859 2.04821 A10 1.82359 -0.00164 0.00000 -0.01459 -0.01451 1.80908 A11 2.07280 0.00143 0.00000 0.01295 0.01273 2.08553 A12 2.06611 -0.00021 0.00000 0.00515 0.00487 2.07098 A13 1.76119 0.00030 0.00000 -0.00181 -0.00170 1.75949 A14 1.63607 0.00000 0.00000 -0.01857 -0.01862 1.61744 A15 1.99505 -0.00049 0.00000 0.00133 0.00114 1.99619 A16 1.82837 -0.00155 0.00000 -0.01655 -0.01668 1.81169 A17 1.62771 -0.00011 0.00000 -0.01281 -0.01269 1.61502 A18 1.76727 0.00053 0.00000 -0.00608 -0.00601 1.76126 A19 2.07247 -0.00015 0.00000 0.00101 0.00063 2.07310 A20 2.06721 0.00117 0.00000 0.01601 0.01594 2.08314 A21 1.99280 -0.00040 0.00000 0.00281 0.00259 1.99539 A22 2.09157 0.00750 0.00000 0.02855 0.02831 2.11988 A23 2.05886 -0.00362 0.00000 -0.01013 -0.01026 2.04860 A24 2.06004 -0.00325 0.00000 -0.00871 -0.00873 2.05132 A25 1.81185 -0.00273 0.00000 -0.00433 -0.00430 1.80754 A26 1.59640 0.00032 0.00000 0.00006 -0.00006 1.59633 A27 1.76327 0.00039 0.00000 0.00315 0.00325 1.76652 A28 2.07167 -0.00007 0.00000 -0.00104 -0.00101 2.07066 A29 2.08405 0.00171 0.00000 0.00660 0.00656 2.09061 A30 2.00441 -0.00062 0.00000 -0.00536 -0.00535 1.99906 D1 1.08818 -0.00008 0.00000 0.02563 0.02565 1.11383 D2 -1.64521 -0.00095 0.00000 0.00253 0.00256 -1.64265 D3 3.03828 -0.00024 0.00000 0.02579 0.02577 3.06405 D4 0.30489 -0.00111 0.00000 0.00268 0.00268 0.30757 D5 -0.64641 0.00155 0.00000 0.02752 0.02755 -0.61887 D6 2.90338 0.00068 0.00000 0.00442 0.00446 2.90784 D7 0.05015 -0.00034 0.00000 -0.03283 -0.03278 0.01736 D8 -2.04535 0.00010 0.00000 -0.03101 -0.03097 -2.07632 D9 2.21902 0.00062 0.00000 -0.02592 -0.02587 2.19315 D10 -2.11768 -0.00100 0.00000 -0.03940 -0.03938 -2.15707 D11 2.07001 -0.00056 0.00000 -0.03759 -0.03757 2.03244 D12 0.05119 -0.00004 0.00000 -0.03249 -0.03247 0.01872 D13 2.14860 -0.00048 0.00000 -0.03547 -0.03546 2.11315 D14 0.05311 -0.00004 0.00000 -0.03365 -0.03365 0.01947 D15 -1.96571 0.00048 0.00000 -0.02856 -0.02854 -1.99425 D16 -1.14194 -0.00029 0.00000 0.01006 0.01009 -1.13185 D17 -3.08612 -0.00023 0.00000 0.01601 0.01612 -3.07000 D18 0.64670 -0.00137 0.00000 -0.01915 -0.01919 0.62751 D19 1.59253 0.00055 0.00000 0.03279 0.03283 1.62537 D20 -0.35164 0.00061 0.00000 0.03875 0.03886 -0.31279 D21 -2.90202 -0.00053 0.00000 0.00358 0.00355 -2.89846 D22 0.05027 -0.00021 0.00000 -0.03222 -0.03206 0.01820 D23 2.15987 -0.00075 0.00000 -0.03922 -0.03904 2.12083 D24 -2.10843 -0.00111 0.00000 -0.04046 -0.04032 -2.14874 D25 2.21052 0.00084 0.00000 -0.02456 -0.02453 2.18599 D26 -1.96306 0.00030 0.00000 -0.03156 -0.03150 -1.99456 D27 0.05183 -0.00005 0.00000 -0.03280 -0.03278 0.01904 D28 -2.05437 0.00038 0.00000 -0.02804 -0.02808 -2.08245 D29 0.05523 -0.00016 0.00000 -0.03504 -0.03505 0.02018 D30 2.07012 -0.00051 0.00000 -0.03628 -0.03633 2.03379 D31 1.09402 0.00041 0.00000 0.01912 0.01933 1.11335 D32 -1.63958 -0.00048 0.00000 -0.00456 -0.00436 -1.64394 D33 -0.68996 0.00156 0.00000 0.04440 0.04453 -0.64543 D34 2.85963 0.00067 0.00000 0.02071 0.02084 2.88047 D35 3.04626 0.00059 0.00000 0.00818 0.00812 3.05438 D36 0.31266 -0.00030 0.00000 -0.01550 -0.01557 0.29709 D37 -1.13513 0.00018 0.00000 0.00584 0.00602 -1.12911 D38 0.60105 -0.00109 0.00000 0.00298 0.00304 0.60409 D39 -3.07921 0.00078 0.00000 0.00175 0.00181 -3.07740 D40 1.59820 0.00099 0.00000 0.02923 0.02940 1.62760 D41 -2.94881 -0.00028 0.00000 0.02636 0.02643 -2.92238 D42 -0.34588 0.00159 0.00000 0.02514 0.02519 -0.32068 Item Value Threshold Converged? Maximum Force 0.011393 0.000450 NO RMS Force 0.002645 0.000300 NO Maximum Displacement 0.091765 0.001800 NO RMS Displacement 0.025111 0.001200 NO Predicted change in Energy=-7.382491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.158014 -1.654454 2.098026 2 6 0 -1.889942 -0.318067 2.335832 3 6 0 -1.962261 0.625255 1.323442 4 6 0 -0.419027 0.050240 -0.006432 5 6 0 0.116848 -1.085457 0.580157 6 6 0 -0.632255 -2.237275 0.740302 7 1 0 -2.023949 -2.371748 2.886305 8 1 0 -1.288490 -0.075971 3.195699 9 1 0 0.972577 -0.955122 1.220768 10 1 0 -1.358045 -2.487879 -0.010635 11 1 0 -0.209291 -3.082092 1.251467 12 1 0 -2.922704 -1.910004 1.388470 13 1 0 -1.683674 1.642743 1.527600 14 1 0 -2.720811 0.515779 0.570286 15 1 0 -1.103568 -0.065036 -0.826560 16 1 0 0.165717 0.951078 -0.041182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383599 0.000000 3 C 2.415652 1.385648 0.000000 4 C 3.218509 2.790241 2.116785 0.000000 5 C 2.793329 2.774616 2.793154 1.386022 0.000000 6 C 2.123920 2.794791 3.209836 2.415741 1.383288 7 H 1.074182 2.130395 3.380587 4.099966 3.399393 8 H 2.110111 1.076905 2.109746 3.320473 3.136097 9 H 3.325545 3.137391 3.334878 2.110293 1.076866 10 H 2.404371 3.239893 3.440413 2.706256 2.119229 11 H 2.559753 3.411785 4.101525 3.381982 2.131566 12 H 1.074023 2.120933 2.711866 3.472277 3.251481 13 H 3.379629 2.130859 1.074510 2.547283 3.403323 14 H 2.713050 2.121979 1.074536 2.418169 3.258277 15 H 3.491606 3.268507 2.415857 1.074474 2.123565 16 H 4.094476 3.389197 2.548853 1.074543 2.129771 6 7 8 9 10 6 C 0.000000 7 H 2.561293 0.000000 8 H 3.336293 2.430477 0.000000 9 H 2.109561 3.709448 3.128208 0.000000 10 H 1.074002 2.974756 4.012819 3.049179 0.000000 11 H 1.074199 2.543672 3.739181 2.433465 1.807104 12 H 2.402787 1.806786 3.049657 4.014117 2.177060 13 H 4.096323 4.251823 2.427489 3.728099 4.419755 14 H 3.459809 3.766612 3.048688 4.028373 3.349113 15 H 2.719525 4.466921 4.026522 3.048636 2.569175 16 H 3.378324 4.940241 3.694177 2.424281 3.761543 11 12 13 14 15 11 H 0.000000 12 H 2.958914 0.000000 13 H 4.957229 3.765178 0.000000 14 H 4.440317 2.567996 1.806143 0.000000 15 H 3.771015 3.408742 2.965653 2.214498 0.000000 16 H 4.251827 4.446126 2.521849 2.982520 1.805655 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 -1.073751 1.200434 0.169886 2 6 0 -1.386898 -0.013985 -0.414470 3 6 0 -1.046839 -1.215007 0.187134 4 6 0 1.069832 -1.200369 0.170695 5 6 0 1.387561 0.015556 -0.413800 6 6 0 1.050052 1.215240 0.186476 7 1 0 -1.286798 2.113220 -0.354804 8 1 0 -1.562573 -0.025022 -1.476893 9 1 0 1.565266 0.023021 -1.475877 10 1 0 1.068666 1.277633 1.258503 11 1 0 1.256456 2.140924 -0.317914 12 1 0 -1.108310 1.283313 1.240149 13 1 0 -1.245999 -2.138304 -0.325145 14 1 0 -1.088146 -1.284538 1.258622 15 1 0 1.126264 -1.290829 1.239866 16 1 0 1.275429 -2.110632 -0.362028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5249319 3.7944413 2.3919537 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 229.0472743944 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= 7.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000428 0.000050 0.007006 Ang= 0.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.602684190 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 -0.001473218 0.003404120 0.002186031 2 6 -0.000739454 -0.001377835 -0.001094279 3 6 0.000339023 -0.000650599 0.001162971 4 6 0.000718810 -0.000677296 0.000785941 5 6 -0.001519665 -0.001003010 -0.000366999 6 6 0.003532070 0.001558323 -0.002309319 7 1 0.000190765 0.000256322 0.000076714 8 1 -0.000090006 -0.000359711 -0.000377485 9 1 -0.000488854 -0.000189060 0.000022523 10 1 -0.000126183 -0.000073468 -0.000264372 11 1 0.000101742 0.000414060 0.000290972 12 1 -0.000079751 0.000102581 -0.000263827 13 1 -0.000247361 -0.000268675 0.000359966 14 1 0.000468595 -0.000490361 -0.000548588 15 1 -0.000922722 -0.000147702 0.000661851 16 1 0.000336209 -0.000497690 -0.000322100 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532070 RMS 0.001053344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003164784 RMS 0.000646375 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 9 10 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20845 -0.00507 0.01388 0.01590 0.01897 Eigenvalues --- 0.01997 0.04113 0.04211 0.05290 0.06218 Eigenvalues --- 0.06265 0.06443 0.06633 0.06760 0.07368 Eigenvalues --- 0.07866 0.08176 0.08269 0.08280 0.08663 Eigenvalues --- 0.09773 0.10070 0.14910 0.14917 0.15993 Eigenvalues --- 0.17937 0.19281 0.29024 0.34417 0.34428 Eigenvalues --- 0.34428 0.34433 0.34435 0.34435 0.34480 Eigenvalues --- 0.34507 0.34593 0.37847 0.38477 0.40695 Eigenvalues --- 0.42078 0.506221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.64193 -0.51773 0.17168 0.17141 -0.16944 R1 D42 D4 A25 A1 1 -0.16894 0.14707 -0.13849 -0.11572 -0.11496 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05256 -0.16894 0.00236 -0.20845 2 R2 -0.58484 0.64193 -0.00091 -0.00507 3 R3 0.00408 0.00337 -0.00002 0.01388 4 R4 0.00298 0.00163 -0.00021 0.01590 5 R5 -0.05259 0.17141 0.00069 0.01897 6 R6 -0.00001 -0.01820 -0.00010 0.01997 7 R7 0.58424 -0.51773 0.00011 0.04113 8 R8 -0.00411 0.00664 -0.00031 0.04211 9 R9 -0.00301 0.00267 0.00009 0.05290 10 R10 -0.05265 0.17168 -0.00005 0.06218 11 R11 -0.00301 0.00275 -0.00020 0.06265 12 R12 -0.00412 0.00657 0.00004 0.06443 13 R13 0.05258 -0.16944 0.00037 0.06633 14 R14 -0.00002 -0.01873 -0.00053 0.06760 15 R15 0.00298 0.00146 -0.00034 0.07368 16 R16 0.00408 0.00358 0.00000 0.07866 17 A1 0.10956 -0.11496 0.00021 0.08176 18 A2 -0.04432 0.04172 0.00022 0.08269 19 A3 -0.01523 0.03085 0.00014 0.08280 20 A4 0.04109 -0.00056 -0.00001 0.08663 21 A5 0.00140 -0.05689 -0.00011 0.09773 22 A6 -0.02131 0.01791 -0.00010 0.10070 23 A7 -0.00051 0.05553 -0.00012 0.14910 24 A8 -0.00630 -0.02278 0.00001 0.14917 25 A9 0.00677 -0.01845 0.00000 0.15993 26 A10 -0.11054 0.08148 0.00095 0.17937 27 A11 0.04487 -0.04414 0.00008 0.19281 28 A12 0.01623 -0.00221 0.00003 0.29024 29 A13 -0.04256 0.00427 -0.00007 0.34417 30 A14 0.00066 0.01655 -0.00002 0.34428 31 A15 0.02212 -0.00844 0.00003 0.34428 32 A16 -0.10931 0.08065 -0.00010 0.34433 33 A17 -0.00141 0.01928 -0.00003 0.34435 34 A18 -0.04180 0.00210 -0.00004 0.34435 35 A19 0.01714 -0.00468 0.00020 0.34480 36 A20 0.04423 -0.04132 -0.00028 0.34507 37 A21 0.02217 -0.00894 -0.00003 0.34593 38 A22 0.00061 0.05397 -0.00045 0.37847 39 A23 0.00619 -0.01678 0.00003 0.38477 40 A24 -0.00684 -0.02281 -0.00006 0.40695 41 A25 0.11085 -0.11572 -0.00112 0.42078 42 A26 -0.00074 -0.05741 -0.00514 0.50622 43 A27 0.04187 0.00126 0.000001000.00000 44 A28 -0.01428 0.03101 0.000001000.00000 45 A29 -0.04514 0.04122 0.000001000.00000 46 A30 -0.02125 0.01772 0.000001000.00000 47 D1 0.05623 -0.03974 0.000001000.00000 48 D2 0.05494 -0.07659 0.000001000.00000 49 D3 0.16368 -0.10164 0.000001000.00000 50 D4 0.16239 -0.13849 0.000001000.00000 51 D5 -0.00562 0.08608 0.000001000.00000 52 D6 -0.00691 0.04923 0.000001000.00000 53 D7 0.00088 -0.01087 0.000001000.00000 54 D8 -0.00271 -0.00685 0.000001000.00000 55 D9 0.01416 -0.01191 0.000001000.00000 56 D10 -0.01276 -0.00967 0.000001000.00000 57 D11 -0.01634 -0.00566 0.000001000.00000 58 D12 0.00053 -0.01072 0.000001000.00000 59 D13 0.00382 -0.01476 0.000001000.00000 60 D14 0.00024 -0.01075 0.000001000.00000 61 D15 0.01711 -0.01580 0.000001000.00000 62 D16 0.05499 -0.04940 0.000001000.00000 63 D17 0.16383 -0.09061 0.000001000.00000 64 D18 -0.00515 0.01868 0.000001000.00000 65 D19 0.05353 -0.01358 0.000001000.00000 66 D20 0.16237 -0.05479 0.000001000.00000 67 D21 -0.00661 0.05449 0.000001000.00000 68 D22 -0.00085 -0.00945 0.000001000.00000 69 D23 -0.00473 0.00743 0.000001000.00000 70 D24 0.01186 0.00306 0.000001000.00000 71 D25 -0.01317 -0.02405 0.000001000.00000 72 D26 -0.01706 -0.00717 0.000001000.00000 73 D27 -0.00047 -0.01154 0.000001000.00000 74 D28 0.00366 -0.02825 0.000001000.00000 75 D29 -0.00023 -0.01136 0.000001000.00000 76 D30 0.01636 -0.01574 0.000001000.00000 77 D31 -0.05685 0.06016 0.000001000.00000 78 D32 -0.05529 0.02407 0.000001000.00000 79 D33 0.00498 -0.01008 0.000001000.00000 80 D34 0.00654 -0.04617 0.000001000.00000 81 D35 -0.16393 0.09921 0.000001000.00000 82 D36 -0.16236 0.06312 0.000001000.00000 83 D37 -0.05427 0.04894 0.000001000.00000 84 D38 0.00581 -0.07749 0.000001000.00000 85 D39 -0.16353 0.10963 0.000001000.00000 86 D40 -0.05309 0.08638 0.000001000.00000 87 D41 0.00698 -0.04005 0.000001000.00000 88 D42 -0.16235 0.14707 0.000001000.00000 RFO step: Lambda0=2.679375422D-05 Lambda=-5.23043899D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09128105 RMS(Int)= 0.00376184 Iteration 2 RMS(Cart)= 0.00447842 RMS(Int)= 0.00110960 Iteration 3 RMS(Cart)= 0.00000621 RMS(Int)= 0.00110959 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61462 -0.00314 0.00000 -0.02141 -0.02083 2.59380 R2 4.01363 0.00246 0.00000 0.06243 0.06253 4.07616 R3 2.02991 -0.00009 0.00000 -0.00199 -0.00199 2.02792 R4 2.02961 0.00021 0.00000 0.00329 0.00329 2.03290 R5 2.61849 -0.00172 0.00000 -0.03479 -0.03524 2.58326 R6 2.03506 -0.00043 0.00000 -0.00347 -0.00347 2.03159 R7 4.00014 -0.00016 0.00000 0.15010 0.14989 4.15003 R8 2.03053 -0.00025 0.00000 -0.00412 -0.00412 2.02641 R9 2.03058 0.00010 0.00000 -0.00164 -0.00164 2.02893 R10 2.61920 -0.00167 0.00000 -0.04080 -0.04032 2.57888 R11 2.03046 0.00010 0.00000 -0.00024 -0.00024 2.03022 R12 2.03059 -0.00022 0.00000 -0.00487 -0.00487 2.02572 R13 2.61404 -0.00316 0.00000 -0.01485 -0.01527 2.59877 R14 2.03498 -0.00040 0.00000 -0.00307 -0.00307 2.03191 R15 2.02957 0.00029 0.00000 0.00293 0.00293 2.03250 R16 2.02994 -0.00015 0.00000 -0.00172 -0.00172 2.02822 A1 1.80877 -0.00004 0.00000 -0.01075 -0.01298 1.79579 A2 2.08824 -0.00020 0.00000 0.00479 0.00448 2.09272 A3 2.07295 0.00005 0.00000 -0.00577 -0.00510 2.06785 A4 1.76829 0.00022 0.00000 -0.01342 -0.01166 1.75663 A5 1.59465 -0.00021 0.00000 0.01019 0.01003 1.60468 A6 1.99851 0.00017 0.00000 0.00875 0.00864 2.00715 A7 2.11983 -0.00020 0.00000 0.00695 0.00530 2.12513 A8 2.05170 -0.00004 0.00000 0.00301 0.00284 2.05454 A9 2.04821 0.00020 0.00000 0.01270 0.01219 2.06040 A10 1.80908 0.00040 0.00000 -0.01099 -0.01479 1.79429 A11 2.08553 -0.00023 0.00000 -0.00271 -0.00242 2.08311 A12 2.07098 0.00004 0.00000 0.02537 0.02343 2.09442 A13 1.75949 0.00018 0.00000 0.00839 0.00999 1.76948 A14 1.61744 -0.00068 0.00000 -0.07855 -0.07671 1.54073 A15 1.99619 0.00023 0.00000 0.02022 0.01897 2.01516 A16 1.81169 0.00032 0.00000 -0.02625 -0.02870 1.78299 A17 1.61502 -0.00074 0.00000 -0.05195 -0.05214 1.56287 A18 1.76126 0.00031 0.00000 -0.01627 -0.01408 1.74718 A19 2.07310 0.00009 0.00000 0.00640 0.00461 2.07771 A20 2.08314 -0.00029 0.00000 0.01862 0.01770 2.10084 A21 1.99539 0.00025 0.00000 0.02523 0.02353 2.01892 A22 2.11988 -0.00021 0.00000 0.00707 0.00414 2.12402 A23 2.04860 0.00014 0.00000 0.01141 0.01185 2.06045 A24 2.05132 0.00003 0.00000 0.00552 0.00542 2.05674 A25 1.80754 0.00000 0.00000 0.00419 0.00045 1.80800 A26 1.59633 -0.00013 0.00000 -0.01212 -0.01061 1.58572 A27 1.76652 0.00010 0.00000 0.00891 0.01015 1.77667 A28 2.07066 0.00003 0.00000 0.01249 0.01223 2.08289 A29 2.09061 -0.00015 0.00000 -0.01679 -0.01563 2.07499 A30 1.99906 0.00015 0.00000 0.00446 0.00420 2.00326 D1 1.11383 -0.00032 0.00000 0.09063 0.08877 1.20260 D2 -1.64265 -0.00025 0.00000 0.02202 0.02109 -1.62156 D3 3.06405 -0.00017 0.00000 0.06857 0.06722 3.13127 D4 0.30757 -0.00009 0.00000 -0.00004 -0.00046 0.30712 D5 -0.61887 -0.00007 0.00000 0.08685 0.08623 -0.53263 D6 2.90784 0.00000 0.00000 0.01824 0.01856 2.92640 D7 0.01736 -0.00005 0.00000 -0.13802 -0.13876 -0.12139 D8 -2.07632 -0.00003 0.00000 -0.14819 -0.14848 -2.22479 D9 2.19315 -0.00017 0.00000 -0.15105 -0.15150 2.04165 D10 -2.15707 0.00009 0.00000 -0.13311 -0.13366 -2.29072 D11 2.03244 0.00011 0.00000 -0.14328 -0.14338 1.88906 D12 0.01872 -0.00003 0.00000 -0.14614 -0.14640 -0.12768 D13 2.11315 -0.00006 0.00000 -0.14284 -0.14337 1.96978 D14 0.01947 -0.00005 0.00000 -0.15301 -0.15309 -0.13362 D15 -1.99425 -0.00018 0.00000 -0.15587 -0.15611 -2.15036 D16 -1.13185 0.00019 0.00000 0.04851 0.04902 -1.08283 D17 -3.07000 -0.00020 0.00000 0.04705 0.04805 -3.02195 D18 0.62751 -0.00037 0.00000 -0.04288 -0.04376 0.58375 D19 1.62537 0.00007 0.00000 0.11495 0.11494 1.74030 D20 -0.31279 -0.00032 0.00000 0.11349 0.11397 -0.19882 D21 -2.89846 -0.00049 0.00000 0.02356 0.02216 -2.87630 D22 0.01820 -0.00006 0.00000 -0.13866 -0.13867 -0.12046 D23 2.12083 -0.00013 0.00000 -0.15325 -0.15275 1.96809 D24 -2.14874 0.00000 0.00000 -0.14178 -0.14140 -2.29014 D25 2.18599 -0.00008 0.00000 -0.14245 -0.14303 2.04296 D26 -1.99456 -0.00015 0.00000 -0.15704 -0.15711 -2.15168 D27 0.01904 -0.00002 0.00000 -0.14556 -0.14576 -0.12672 D28 -2.08245 0.00003 0.00000 -0.13882 -0.13954 -2.22199 D29 0.02018 -0.00004 0.00000 -0.15341 -0.15363 -0.13345 D30 2.03379 0.00008 0.00000 -0.14194 -0.14228 1.89151 D31 1.11335 -0.00010 0.00000 0.08327 0.08153 1.19488 D32 -1.64394 0.00000 0.00000 0.01232 0.01116 -1.63278 D33 -0.64543 0.00055 0.00000 0.15897 0.15893 -0.48650 D34 2.88047 0.00065 0.00000 0.08802 0.08856 2.96902 D35 3.05438 0.00038 0.00000 0.05365 0.05214 3.10652 D36 0.29709 0.00047 0.00000 -0.01730 -0.01823 0.27886 D37 -1.12911 0.00035 0.00000 0.04037 0.04055 -1.08857 D38 0.60409 0.00020 0.00000 0.03264 0.03225 0.63634 D39 -3.07740 0.00030 0.00000 0.03441 0.03516 -3.04224 D40 1.62760 0.00028 0.00000 0.11267 0.11213 1.73973 D41 -2.92238 0.00013 0.00000 0.10493 0.10383 -2.81855 D42 -0.32068 0.00022 0.00000 0.10671 0.10674 -0.21394 Item Value Threshold Converged? Maximum Force 0.003165 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.263151 0.001800 NO RMS Displacement 0.091545 0.001200 NO Predicted change in Energy=-2.107107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.205856 -1.634581 2.047548 2 6 0 -1.897951 -0.330610 2.345581 3 6 0 -1.947572 0.654773 1.399405 4 6 0 -0.441623 0.003982 -0.060547 5 6 0 0.123690 -1.067421 0.567846 6 6 0 -0.572972 -2.235300 0.772589 7 1 0 -2.147785 -2.386045 2.811441 8 1 0 -1.337197 -0.141858 3.243190 9 1 0 1.006996 -0.899617 1.157550 10 1 0 -1.263467 -2.575669 0.021470 11 1 0 -0.117865 -3.015758 1.351994 12 1 0 -2.928571 -1.827157 1.274333 13 1 0 -1.594157 1.637089 1.644455 14 1 0 -2.679849 0.609940 0.615492 15 1 0 -1.222921 -0.164924 -0.778367 16 1 0 0.110210 0.915145 -0.180435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372577 0.000000 3 C 2.393312 1.367001 0.000000 4 C 3.200230 2.832366 2.196104 0.000000 5 C 2.817440 2.791104 2.819143 1.364684 0.000000 6 C 2.157010 2.803162 3.261126 2.392855 1.375208 7 H 1.073128 2.122324 3.358647 4.107498 3.454285 8 H 2.100560 1.075070 2.099220 3.426077 3.185643 9 H 3.413896 3.189656 3.347252 2.097320 1.075239 10 H 2.424611 3.293076 3.578052 2.708644 2.120741 11 H 2.598298 3.371341 4.101570 3.349466 2.114061 12 H 1.075763 2.109361 2.671700 3.364504 3.223758 13 H 3.352683 2.110855 1.072332 2.627243 3.380008 14 H 2.704317 2.118775 1.073666 2.415341 3.267360 15 H 3.333443 3.200339 2.437153 1.074347 2.107167 16 H 4.102337 3.459100 2.607327 1.071966 2.119122 6 7 8 9 10 6 C 0.000000 7 H 2.580635 0.000000 8 H 3.327222 2.424838 0.000000 9 H 2.104411 3.859724 3.227899 0.000000 10 H 1.075553 2.932902 4.038360 3.042175 0.000000 11 H 1.073288 2.578197 3.650027 2.404407 1.810076 12 H 2.442780 1.812370 3.041235 4.045079 2.214161 13 H 4.098581 4.225396 2.405543 3.665781 4.526673 14 H 3.543868 3.752494 3.045113 4.020624 3.536539 15 H 2.667274 4.321513 4.023247 3.043038 2.540289 16 H 3.361592 4.994770 3.864383 2.426478 3.756799 11 12 13 14 15 11 H 0.000000 12 H 3.052683 0.000000 13 H 4.890190 3.730771 0.000000 14 H 4.500210 2.536804 1.814532 0.000000 15 H 3.726505 3.144175 3.042225 2.160069 0.000000 16 H 4.225205 4.344049 2.599287 2.917376 1.816951 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 -1.017630 1.226965 0.233745 2 6 0 -1.393495 0.075889 -0.412567 3 6 0 -1.155269 -1.159744 0.121427 4 6 0 1.036896 -1.226684 0.234580 5 6 0 1.393275 -0.079584 -0.413120 6 6 0 1.135402 1.161413 0.120384 7 1 0 -1.210967 2.181314 -0.217301 8 1 0 -1.605859 0.139663 -1.464522 9 1 0 1.609989 -0.139004 -1.464616 10 1 0 1.211811 1.304200 1.183675 11 1 0 1.350821 2.033359 -0.467198 12 1 0 -0.997473 1.228141 1.309319 13 1 0 -1.363828 -2.034149 -0.463223 14 1 0 -1.182120 -1.298913 1.185697 15 1 0 0.973162 -1.221844 1.307024 16 1 0 1.219387 -2.182297 -0.215545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5993430 3.6875620 2.3708664 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 228.9433710801 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= 7.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999640 0.000622 -0.000202 0.026816 Ang= 3.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724491. 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) = -231.601650391 A.U. after 12 cycles NFock= 12 Conv=0.84D-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 0.002381389 -0.014493146 -0.006097164 2 6 0.000027039 0.006720340 0.006114067 3 6 -0.000653644 0.006320284 -0.002740793 4 6 -0.000255858 0.005115443 -0.004248031 5 6 0.008017352 0.003358898 -0.001550471 6 6 -0.011636063 -0.009462333 0.006863690 7 1 -0.000145236 -0.000816584 -0.000060561 8 1 0.001971622 -0.000008217 -0.000199686 9 1 -0.000446168 0.001044538 0.001631101 10 1 0.000514570 0.000605318 0.000991126 11 1 -0.000260923 -0.001710760 -0.000725497 12 1 0.000142403 -0.000627858 0.001306490 13 1 -0.001017311 0.001798811 -0.000855914 14 1 0.000213130 0.000048721 0.000685291 15 1 0.001406745 0.000767563 -0.000701820 16 1 -0.000259047 0.001338984 -0.000411827 ------------------------------------------------------------------- Cartesian Forces: Max 0.014493146 RMS 0.004092808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014434830 RMS 0.002713784 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20871 0.00326 0.01282 0.01416 0.01818 Eigenvalues --- 0.01945 0.03984 0.04093 0.05207 0.06324 Eigenvalues --- 0.06365 0.06383 0.06512 0.06691 0.07377 Eigenvalues --- 0.07839 0.08239 0.08294 0.08378 0.08742 Eigenvalues --- 0.09583 0.10073 0.15220 0.15251 0.15782 Eigenvalues --- 0.18201 0.19192 0.29619 0.34417 0.34428 Eigenvalues --- 0.34428 0.34434 0.34435 0.34435 0.34488 Eigenvalues --- 0.34512 0.34593 0.38104 0.38562 0.40702 Eigenvalues --- 0.42575 0.518831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R1 1 0.63157 -0.53208 0.17473 0.17321 -0.16949 R13 D42 D4 A25 A1 1 -0.16878 0.13239 -0.13005 -0.11280 -0.11272 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05292 -0.16949 -0.00744 -0.20871 2 R2 -0.57923 0.63157 0.00181 0.00326 3 R3 0.00440 0.00340 -0.00206 0.01282 4 R4 0.00325 0.00129 -0.00037 0.01416 5 R5 -0.05293 0.17321 0.00018 0.01818 6 R6 0.00025 -0.01761 -0.00004 0.01945 7 R7 0.58760 -0.53208 0.00003 0.03984 8 R8 -0.00379 0.00689 0.00024 0.04093 9 R9 -0.00271 0.00298 -0.00033 0.05207 10 R10 -0.05150 0.17473 -0.00119 0.06324 11 R11 -0.00273 0.00293 -0.00004 0.06365 12 R12 -0.00379 0.00688 -0.00001 0.06383 13 R13 0.05425 -0.16878 -0.00081 0.06512 14 R14 0.00024 -0.01817 0.00079 0.06691 15 R15 0.00325 0.00114 -0.00046 0.07377 16 R16 0.00439 0.00360 0.00011 0.07839 17 A1 0.10760 -0.11272 -0.00075 0.08239 18 A2 -0.04477 0.04240 0.00006 0.08294 19 A3 -0.01274 0.02746 0.00068 0.08378 20 A4 0.04192 0.00202 -0.00006 0.08742 21 A5 0.00360 -0.05815 -0.00008 0.09583 22 A6 -0.02100 0.01554 0.00083 0.10073 23 A7 0.00817 0.04585 -0.00033 0.15220 24 A8 -0.01095 -0.02089 -0.00005 0.15251 25 A9 0.00344 -0.01755 0.00007 0.15782 26 A10 -0.11411 0.08552 -0.00091 0.18201 27 A11 0.04042 -0.04189 0.00001 0.19192 28 A12 0.01054 0.00051 0.00328 0.29619 29 A13 -0.04046 0.00188 0.00020 0.34417 30 A14 0.00429 0.02480 0.00007 0.34428 31 A15 0.01790 -0.00872 -0.00007 0.34428 32 A16 -0.11309 0.08832 0.00033 0.34434 33 A17 0.00261 0.02547 -0.00011 0.34435 34 A18 -0.04002 -0.00002 0.00010 0.34435 35 A19 0.00725 0.00161 -0.00086 0.34488 36 A20 0.04188 -0.04189 -0.00114 0.34512 37 A21 0.01791 -0.00925 0.00011 0.34593 38 A22 -0.00730 0.05930 -0.00057 0.38104 39 A23 0.01121 -0.02360 0.00003 0.38562 40 A24 -0.00329 -0.02850 0.00025 0.40702 41 A25 0.10839 -0.11280 0.00580 0.42575 42 A26 0.00254 -0.05830 0.02307 0.51883 43 A27 0.04194 0.00255 0.000001000.00000 44 A28 -0.01664 0.03220 0.000001000.00000 45 A29 -0.04287 0.03915 0.000001000.00000 46 A30 -0.02110 0.01673 0.000001000.00000 47 D1 0.06084 -0.05035 0.000001000.00000 48 D2 0.05803 -0.07317 0.000001000.00000 49 D3 0.16761 -0.10723 0.000001000.00000 50 D4 0.16479 -0.13005 0.000001000.00000 51 D5 -0.00257 0.07583 0.000001000.00000 52 D6 -0.00538 0.05301 0.000001000.00000 53 D7 -0.00398 0.00212 0.000001000.00000 54 D8 -0.00471 0.00350 0.000001000.00000 55 D9 0.01150 -0.00009 0.000001000.00000 56 D10 -0.01321 -0.00189 0.000001000.00000 57 D11 -0.01394 -0.00051 0.000001000.00000 58 D12 0.00226 -0.00410 0.000001000.00000 59 D13 0.00211 -0.00498 0.000001000.00000 60 D14 0.00138 -0.00360 0.000001000.00000 61 D15 0.01758 -0.00719 0.000001000.00000 62 D16 0.05060 -0.04725 0.000001000.00000 63 D17 0.16080 -0.08933 0.000001000.00000 64 D18 -0.00999 0.03385 0.000001000.00000 65 D19 0.05092 -0.02488 0.000001000.00000 66 D20 0.16112 -0.06696 0.000001000.00000 67 D21 -0.00967 0.05622 0.000001000.00000 68 D22 0.00612 -0.00766 0.000001000.00000 69 D23 0.00137 0.01023 0.000001000.00000 70 D24 0.01699 0.00576 0.000001000.00000 71 D25 -0.01118 -0.01910 0.000001000.00000 72 D26 -0.01593 -0.00121 0.000001000.00000 73 D27 -0.00031 -0.00568 0.000001000.00000 74 D28 0.00544 -0.02272 0.000001000.00000 75 D29 0.00070 -0.00482 0.000001000.00000 76 D30 0.01632 -0.00929 0.000001000.00000 77 D31 -0.05019 0.05087 0.000001000.00000 78 D32 -0.05200 0.03036 0.000001000.00000 79 D33 0.01061 -0.03103 0.000001000.00000 80 D34 0.00880 -0.05154 0.000001000.00000 81 D35 -0.16043 0.09422 0.000001000.00000 82 D36 -0.16224 0.07371 0.000001000.00000 83 D37 -0.06304 0.05511 0.000001000.00000 84 D38 0.00019 -0.07223 0.000001000.00000 85 D39 -0.16937 0.11112 0.000001000.00000 86 D40 -0.05874 0.07638 0.000001000.00000 87 D41 0.00449 -0.05096 0.000001000.00000 88 D42 -0.16507 0.13239 0.000001000.00000 RFO step: Lambda0=2.650488280D-04 Lambda=-2.11992478D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04490079 RMS(Int)= 0.00092624 Iteration 2 RMS(Cart)= 0.00106944 RMS(Int)= 0.00029172 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00029172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59380 0.01420 0.00000 0.01807 0.01827 2.61206 R2 4.07616 -0.00616 0.00000 -0.02752 -0.02749 4.04867 R3 2.02792 0.00052 0.00000 0.00146 0.00146 2.02938 R4 2.03290 -0.00092 0.00000 -0.00248 -0.00248 2.03042 R5 2.58326 0.00866 0.00000 0.02715 0.02699 2.61024 R6 2.03159 0.00086 0.00000 0.00221 0.00221 2.03380 R7 4.15003 0.00259 0.00000 -0.08429 -0.08435 4.06569 R8 2.02641 0.00112 0.00000 0.00316 0.00316 2.02957 R9 2.02893 -0.00065 0.00000 0.00030 0.00030 2.02923 R10 2.57888 0.00818 0.00000 0.02904 0.02920 2.60808 R11 2.03022 -0.00067 0.00000 -0.00042 -0.00042 2.02980 R12 2.02572 0.00105 0.00000 0.00345 0.00345 2.02917 R13 2.59877 0.01443 0.00000 0.01579 0.01563 2.61440 R14 2.03191 0.00069 0.00000 0.00185 0.00185 2.03376 R15 2.03250 -0.00121 0.00000 -0.00260 -0.00260 2.02991 R16 2.02822 0.00074 0.00000 0.00156 0.00156 2.02978 A1 1.79579 -0.00033 0.00000 0.00514 0.00475 1.80054 A2 2.09272 0.00074 0.00000 0.00016 0.00004 2.09276 A3 2.06785 -0.00015 0.00000 0.00292 0.00313 2.07098 A4 1.75663 -0.00056 0.00000 -0.00005 0.00034 1.75698 A5 1.60468 0.00083 0.00000 -0.00263 -0.00276 1.60192 A6 2.00715 -0.00058 0.00000 -0.00458 -0.00460 2.00255 A7 2.12513 0.00269 0.00000 0.00128 0.00085 2.12598 A8 2.05454 -0.00113 0.00000 -0.00430 -0.00445 2.05009 A9 2.06040 -0.00162 0.00000 -0.00869 -0.00896 2.05144 A10 1.79429 -0.00122 0.00000 0.00993 0.00902 1.80331 A11 2.08311 0.00071 0.00000 0.00190 0.00194 2.08504 A12 2.09442 -0.00005 0.00000 -0.01171 -0.01237 2.08204 A13 1.76948 0.00049 0.00000 -0.00163 -0.00131 1.76817 A14 1.54073 0.00071 0.00000 0.03862 0.03911 1.57984 A15 2.01516 -0.00067 0.00000 -0.01147 -0.01190 2.00326 A16 1.78299 -0.00146 0.00000 0.01555 0.01508 1.79806 A17 1.56287 0.00125 0.00000 0.02933 0.02920 1.59207 A18 1.74718 0.00007 0.00000 0.00766 0.00816 1.75534 A19 2.07771 -0.00033 0.00000 -0.00345 -0.00399 2.07372 A20 2.10084 0.00115 0.00000 -0.00586 -0.00622 2.09462 A21 2.01892 -0.00077 0.00000 -0.01362 -0.01412 2.00480 A22 2.12402 0.00262 0.00000 0.00242 0.00159 2.12561 A23 2.06045 -0.00151 0.00000 -0.00889 -0.00886 2.05158 A24 2.05674 -0.00119 0.00000 -0.00589 -0.00607 2.05067 A25 1.80800 -0.00006 0.00000 -0.00034 -0.00121 1.80679 A26 1.58572 0.00027 0.00000 0.00475 0.00518 1.59090 A27 1.77667 -0.00020 0.00000 -0.00844 -0.00822 1.76845 A28 2.08289 0.00007 0.00000 -0.00399 -0.00412 2.07877 A29 2.07499 0.00037 0.00000 0.00791 0.00824 2.08323 A30 2.00326 -0.00047 0.00000 -0.00224 -0.00231 2.00095 D1 1.20260 0.00045 0.00000 -0.04240 -0.04288 1.15972 D2 -1.62156 0.00096 0.00000 0.00106 0.00079 -1.62077 D3 3.13127 -0.00014 0.00000 -0.03880 -0.03911 3.09216 D4 0.30712 0.00038 0.00000 0.00467 0.00456 0.31168 D5 -0.53263 -0.00029 0.00000 -0.04325 -0.04344 -0.57607 D6 2.92640 0.00023 0.00000 0.00021 0.00023 2.92663 D7 -0.12139 0.00046 0.00000 0.06609 0.06580 -0.05560 D8 -2.22479 0.00032 0.00000 0.06892 0.06878 -2.15601 D9 2.04165 0.00076 0.00000 0.07108 0.07090 2.11254 D10 -2.29072 0.00000 0.00000 0.06396 0.06378 -2.22694 D11 1.88906 -0.00015 0.00000 0.06679 0.06676 1.95582 D12 -0.12768 0.00030 0.00000 0.06895 0.06888 -0.05880 D13 1.96978 0.00048 0.00000 0.06925 0.06908 2.03886 D14 -0.13362 0.00033 0.00000 0.07209 0.07206 -0.06156 D15 -2.15036 0.00078 0.00000 0.07425 0.07418 -2.07619 D16 -1.08283 0.00001 0.00000 -0.02298 -0.02292 -1.10575 D17 -3.02195 -0.00009 0.00000 -0.02869 -0.02848 -3.05043 D18 0.58375 0.00011 0.00000 0.02560 0.02529 0.60904 D19 1.74030 -0.00042 0.00000 -0.06581 -0.06584 1.67447 D20 -0.19882 -0.00052 0.00000 -0.07152 -0.07139 -0.27021 D21 -2.87630 -0.00033 0.00000 -0.01723 -0.01762 -2.89392 D22 -0.12046 0.00055 0.00000 0.06513 0.06507 -0.05539 D23 1.96809 0.00034 0.00000 0.07048 0.07062 2.03870 D24 -2.29014 -0.00020 0.00000 0.06291 0.06299 -2.22715 D25 2.04296 0.00105 0.00000 0.07048 0.07026 2.11322 D26 -2.15168 0.00084 0.00000 0.07583 0.07581 -2.07587 D27 -0.12672 0.00030 0.00000 0.06826 0.06818 -0.05854 D28 -2.22199 0.00054 0.00000 0.06672 0.06647 -2.15553 D29 -0.13345 0.00034 0.00000 0.07207 0.07202 -0.06143 D30 1.89151 -0.00020 0.00000 0.06451 0.06439 1.95590 D31 1.19488 -0.00016 0.00000 -0.03698 -0.03746 1.15742 D32 -1.63278 0.00036 0.00000 0.00909 0.00871 -1.62407 D33 -0.48650 -0.00069 0.00000 -0.07961 -0.07961 -0.56611 D34 2.96902 -0.00017 0.00000 -0.03354 -0.03344 2.93559 D35 3.10652 -0.00059 0.00000 -0.01919 -0.01957 3.08696 D36 0.27886 -0.00007 0.00000 0.02688 0.02661 0.30547 D37 -1.08857 -0.00051 0.00000 -0.01780 -0.01788 -1.10645 D38 0.63634 -0.00020 0.00000 -0.01365 -0.01380 0.62254 D39 -3.04224 -0.00040 0.00000 -0.01092 -0.01080 -3.05304 D40 1.73973 -0.00109 0.00000 -0.06430 -0.06452 1.67521 D41 -2.81855 -0.00077 0.00000 -0.06015 -0.06044 -2.87899 D42 -0.21394 -0.00097 0.00000 -0.05742 -0.05744 -0.27138 Item Value Threshold Converged? Maximum Force 0.014435 0.000450 NO RMS Force 0.002714 0.000300 NO Maximum Displacement 0.118617 0.001800 NO RMS Displacement 0.044828 0.001200 NO Predicted change in Energy=-1.073500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185581 -1.649376 2.072890 2 6 0 -1.893685 -0.325055 2.340410 3 6 0 -1.951483 0.645742 1.359517 4 6 0 -0.432224 0.032549 -0.034994 5 6 0 0.119931 -1.075945 0.574224 6 6 0 -0.601654 -2.242019 0.757555 7 1 0 -2.086900 -2.386478 2.847621 8 1 0 -1.303732 -0.113827 3.215414 9 1 0 0.983364 -0.922671 1.198113 10 1 0 -1.308498 -2.542576 0.006623 11 1 0 -0.161889 -3.052332 1.308657 12 1 0 -2.930291 -1.873295 1.331465 13 1 0 -1.636236 1.646750 1.587731 14 1 0 -2.698985 0.573273 0.591998 15 1 0 -1.165948 -0.112090 -0.806014 16 1 0 0.136919 0.939341 -0.117666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382243 0.000000 3 C 2.414803 1.381282 0.000000 4 C 3.216568 2.811813 2.151468 0.000000 5 C 2.808951 2.781708 2.805646 1.380137 0.000000 6 C 2.142466 2.801701 3.244004 2.414642 1.383482 7 H 1.073902 2.131680 3.380407 4.110853 3.428693 8 H 2.107352 1.076240 2.107340 3.368398 3.150932 9 H 3.366830 3.152681 3.331561 2.106392 1.076219 10 H 2.415893 3.272064 3.522658 2.720452 2.124520 11 H 2.578307 3.391412 4.108648 3.375644 2.127186 12 H 1.074451 2.118860 2.702665 3.426337 3.242380 13 H 3.376627 2.126223 1.074002 2.586219 3.394759 14 H 2.719705 2.124252 1.073823 2.413236 3.265964 15 H 3.419209 3.236501 2.425056 1.074125 2.118386 16 H 4.110231 3.429896 2.574819 1.073793 2.130817 6 7 8 9 10 6 C 0.000000 7 H 2.568113 0.000000 8 H 3.326137 2.431783 0.000000 9 H 2.108803 3.780229 3.155082 0.000000 10 H 1.074180 2.949838 4.024324 3.048995 0.000000 11 H 1.074111 2.552928 3.684338 2.420595 1.808275 12 H 2.426496 1.809253 3.048063 4.029660 2.198488 13 H 4.108781 4.249395 2.420649 3.689991 4.489741 14 H 3.514552 3.771288 3.049778 4.020562 3.461883 15 H 2.701809 4.401141 4.023788 3.048460 2.566702 16 H 3.381206 4.979897 3.780749 2.432043 3.772059 11 12 13 14 15 11 H 0.000000 12 H 3.009103 0.000000 13 H 4.932845 3.759118 0.000000 14 H 4.482798 2.566322 1.809219 0.000000 15 H 3.758323 3.283833 3.007442 2.185032 0.000000 16 H 4.249369 4.406663 2.559861 2.946181 1.810192 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 -1.036313 1.228257 0.204211 2 6 0 -1.390000 0.043509 -0.413749 3 6 0 -1.109863 -1.184870 0.152421 4 6 0 1.040545 -1.227953 0.204415 5 6 0 1.390314 -0.044530 -0.413607 6 6 0 1.105092 1.185264 0.152322 7 1 0 -1.228228 2.165103 -0.284412 8 1 0 -1.574653 0.072424 -1.473636 9 1 0 1.577095 -0.072588 -1.473123 10 1 0 1.154731 1.293277 1.219904 11 1 0 1.320752 2.081469 -0.399062 12 1 0 -1.042887 1.271447 1.277773 13 1 0 -1.325236 -2.081668 -0.397896 14 1 0 -1.147548 -1.292094 1.220212 15 1 0 1.036616 -1.270054 1.277708 16 1 0 1.230700 -2.165376 -0.283549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5295700 3.7451727 2.3738449 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 228.6268992321 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.000250 0.000146 -0.009042 Ang= -1.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.602682750 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 0.001504975 -0.000350690 -0.001234503 2 6 -0.001062992 0.001101465 -0.000452571 3 6 0.000073504 -0.000826318 0.001252561 4 6 0.001032172 -0.001223191 0.000429131 5 6 0.000008910 0.000402535 -0.001424090 6 6 -0.001459080 0.000681235 0.001384486 7 1 0.000035451 0.000277179 0.000143794 8 1 0.000414580 -0.000072100 -0.000223189 9 1 -0.000306630 0.000289615 0.000417735 10 1 -0.000052580 0.000347403 -0.000007085 11 1 0.000072358 -0.000186851 -0.000466882 12 1 -0.000100404 -0.000157827 0.000224193 13 1 -0.000353332 0.000071290 -0.000112280 14 1 -0.000143974 -0.000320144 0.000159022 15 1 0.000209774 0.000116584 -0.000229600 16 1 0.000127268 -0.000150183 0.000139278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504975 RMS 0.000641729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001555021 RMS 0.000313521 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 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20167 0.00255 0.01218 0.01403 0.01848 Eigenvalues --- 0.01975 0.04013 0.04066 0.05248 0.06289 Eigenvalues --- 0.06312 0.06406 0.06543 0.06662 0.07359 Eigenvalues --- 0.07851 0.08250 0.08284 0.08326 0.08690 Eigenvalues --- 0.09685 0.10081 0.15030 0.15045 0.15877 Eigenvalues --- 0.18328 0.19253 0.29516 0.34417 0.34428 Eigenvalues --- 0.34428 0.34434 0.34435 0.34435 0.34489 Eigenvalues --- 0.34511 0.34593 0.38088 0.38517 0.40713 Eigenvalues --- 0.42452 0.524891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R13 R1 1 0.63917 -0.52859 0.17057 -0.17052 -0.17052 R5 D42 D4 A25 A1 1 0.16966 0.13354 -0.12935 -0.11258 -0.11172 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05239 -0.17052 -0.00199 -0.20167 2 R2 -0.58337 0.63917 0.00088 0.00255 3 R3 0.00416 0.00293 -0.00052 0.01218 4 R4 0.00306 0.00114 -0.00003 0.01403 5 R5 -0.05298 0.16966 0.00016 0.01848 6 R6 0.00005 -0.01716 0.00001 0.01975 7 R7 0.58540 -0.52859 0.00003 0.04013 8 R8 -0.00403 0.00642 0.00001 0.04066 9 R9 -0.00293 0.00302 -0.00007 0.05248 10 R10 -0.05216 0.17057 -0.00013 0.06289 11 R11 -0.00294 0.00298 0.00009 0.06312 12 R12 -0.00404 0.00638 -0.00002 0.06406 13 R13 0.05319 -0.17052 -0.00032 0.06543 14 R14 0.00005 -0.01770 0.00031 0.06662 15 R15 0.00306 0.00099 0.00001 0.07359 16 R16 0.00415 0.00318 -0.00007 0.07851 17 A1 0.10904 -0.11172 -0.00019 0.08250 18 A2 -0.04399 0.04112 0.00003 0.08284 19 A3 -0.01379 0.02851 -0.00021 0.08326 20 A4 0.04161 0.00254 0.00002 0.08690 21 A5 0.00152 -0.05949 -0.00001 0.09685 22 A6 -0.02095 0.01635 -0.00013 0.10081 23 A7 0.00387 0.04699 -0.00005 0.15030 24 A8 -0.00856 -0.02078 0.00002 0.15045 25 A9 0.00489 -0.01694 0.00001 0.15877 26 A10 -0.11133 0.08609 -0.00011 0.18328 27 A11 0.04307 -0.04462 -0.00003 0.19253 28 A12 0.01388 -0.00047 -0.00019 0.29516 29 A13 -0.04173 0.00004 -0.00001 0.34417 30 A14 0.00153 0.02001 -0.00001 0.34428 31 A15 0.02026 -0.00774 -0.00001 0.34428 32 A16 -0.11028 0.08732 0.00002 0.34434 33 A17 -0.00018 0.02070 -0.00001 0.34435 34 A18 -0.04118 -0.00106 0.00001 0.34435 35 A19 0.01258 -0.00089 -0.00008 0.34489 36 A20 0.04343 -0.04316 -0.00004 0.34511 37 A21 0.02027 -0.00869 0.00000 0.34593 38 A22 -0.00368 0.05321 0.00051 0.38088 39 A23 0.00866 -0.01943 -0.00006 0.38517 40 A24 -0.00481 -0.02476 0.00016 0.40713 41 A25 0.11009 -0.11258 0.00044 0.42452 42 A26 -0.00010 -0.06018 -0.00166 0.52489 43 A27 0.04210 0.00365 0.000001000.00000 44 A28 -0.01527 0.03105 0.000001000.00000 45 A29 -0.04356 0.03935 0.000001000.00000 46 A30 -0.02098 0.01725 0.000001000.00000 47 D1 0.05681 -0.04831 0.000001000.00000 48 D2 0.05528 -0.07315 0.000001000.00000 49 D3 0.16473 -0.10451 0.000001000.00000 50 D4 0.16320 -0.12935 0.000001000.00000 51 D5 -0.00514 0.07914 0.000001000.00000 52 D6 -0.00667 0.05430 0.000001000.00000 53 D7 -0.00219 -0.00372 0.000001000.00000 54 D8 -0.00432 -0.00011 0.000001000.00000 55 D9 0.01229 -0.00433 0.000001000.00000 56 D10 -0.01342 -0.00651 0.000001000.00000 57 D11 -0.01555 -0.00290 0.000001000.00000 58 D12 0.00107 -0.00712 0.000001000.00000 59 D13 0.00253 -0.01028 0.000001000.00000 60 D14 0.00040 -0.00667 0.000001000.00000 61 D15 0.01702 -0.01089 0.000001000.00000 62 D16 0.05414 -0.04522 0.000001000.00000 63 D17 0.16343 -0.08428 0.000001000.00000 64 D18 -0.00652 0.03021 0.000001000.00000 65 D19 0.05303 -0.02110 0.000001000.00000 66 D20 0.16232 -0.06016 0.000001000.00000 67 D21 -0.00763 0.05433 0.000001000.00000 68 D22 0.00246 -0.00859 0.000001000.00000 69 D23 -0.00195 0.01006 0.000001000.00000 70 D24 0.01411 0.00554 0.000001000.00000 71 D25 -0.01252 -0.02312 0.000001000.00000 72 D26 -0.01693 -0.00447 0.000001000.00000 73 D27 -0.00087 -0.00898 0.000001000.00000 74 D28 0.00421 -0.02653 0.000001000.00000 75 D29 -0.00020 -0.00788 0.000001000.00000 76 D30 0.01586 -0.01240 0.000001000.00000 77 D31 -0.05436 0.05246 0.000001000.00000 78 D32 -0.05399 0.02992 0.000001000.00000 79 D33 0.00715 -0.02350 0.000001000.00000 80 D34 0.00752 -0.04604 0.000001000.00000 81 D35 -0.16307 0.09257 0.000001000.00000 82 D36 -0.16270 0.07004 0.000001000.00000 83 D37 -0.05678 0.05467 0.000001000.00000 84 D38 0.00432 -0.07451 0.000001000.00000 85 D39 -0.16523 0.10998 0.000001000.00000 86 D40 -0.05450 0.07823 0.000001000.00000 87 D41 0.00659 -0.05095 0.000001000.00000 88 D42 -0.16296 0.13354 0.000001000.00000 RFO step: Lambda0=1.969146745D-05 Lambda=-3.04993629D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03872542 RMS(Int)= 0.00064902 Iteration 2 RMS(Cart)= 0.00079558 RMS(Int)= 0.00017968 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61206 -0.00023 0.00000 -0.00501 -0.00497 2.60709 R2 4.04867 -0.00131 0.00000 -0.02023 -0.02023 4.02844 R3 2.02938 -0.00008 0.00000 -0.00012 -0.00012 2.02926 R4 2.03042 -0.00005 0.00000 -0.00045 -0.00045 2.02996 R5 2.61024 -0.00144 0.00000 -0.00011 -0.00014 2.61010 R6 2.03380 0.00003 0.00000 0.00028 0.00028 2.03408 R7 4.06569 0.00081 0.00000 -0.05167 -0.05167 4.01402 R8 2.02957 -0.00006 0.00000 0.00001 0.00001 2.02958 R9 2.02923 0.00001 0.00000 0.00126 0.00126 2.03049 R10 2.60808 -0.00156 0.00000 0.00216 0.00220 2.61028 R11 2.02980 0.00001 0.00000 0.00067 0.00067 2.03047 R12 2.02917 -0.00007 0.00000 0.00039 0.00039 2.02956 R13 2.61440 -0.00012 0.00000 -0.00741 -0.00745 2.60695 R14 2.03376 0.00004 0.00000 0.00034 0.00034 2.03410 R15 2.02991 -0.00006 0.00000 0.00007 0.00007 2.02997 R16 2.02978 -0.00007 0.00000 -0.00046 -0.00046 2.02932 A1 1.80054 0.00023 0.00000 0.00479 0.00430 1.80483 A2 2.09276 -0.00011 0.00000 -0.00415 -0.00415 2.08862 A3 2.07098 -0.00004 0.00000 0.00218 0.00228 2.07326 A4 1.75698 -0.00002 0.00000 0.00576 0.00608 1.76305 A5 1.60192 0.00005 0.00000 -0.00571 -0.00567 1.59626 A6 2.00255 0.00002 0.00000 -0.00055 -0.00058 2.00197 A7 2.12598 -0.00020 0.00000 -0.00659 -0.00688 2.11909 A8 2.05009 0.00012 0.00000 0.00143 0.00144 2.05153 A9 2.05144 0.00001 0.00000 -0.00202 -0.00205 2.04939 A10 1.80331 -0.00007 0.00000 0.00413 0.00354 1.80685 A11 2.08504 0.00001 0.00000 0.00118 0.00122 2.08626 A12 2.08204 -0.00011 0.00000 -0.01131 -0.01153 2.07051 A13 1.76817 0.00010 0.00000 -0.00513 -0.00484 1.76333 A14 1.57984 0.00015 0.00000 0.03009 0.03035 1.61019 A15 2.00326 0.00001 0.00000 -0.00423 -0.00440 1.99886 A16 1.79806 -0.00007 0.00000 0.01008 0.00957 1.80763 A17 1.59207 0.00012 0.00000 0.01739 0.01745 1.60953 A18 1.75534 0.00012 0.00000 0.00723 0.00757 1.76292 A19 2.07372 -0.00010 0.00000 -0.00201 -0.00223 2.07149 A20 2.09462 0.00002 0.00000 -0.00887 -0.00894 2.08568 A21 2.00480 -0.00001 0.00000 -0.00592 -0.00619 1.99861 A22 2.12561 -0.00020 0.00000 -0.00605 -0.00653 2.11908 A23 2.05158 0.00004 0.00000 -0.00199 -0.00190 2.04969 A24 2.05067 0.00008 0.00000 0.00037 0.00042 2.05109 A25 1.80679 0.00021 0.00000 -0.00163 -0.00224 1.80454 A26 1.59090 0.00000 0.00000 0.00416 0.00433 1.59523 A27 1.76845 0.00003 0.00000 -0.00444 -0.00417 1.76428 A28 2.07877 -0.00004 0.00000 -0.00603 -0.00604 2.07273 A29 2.08323 -0.00012 0.00000 0.00571 0.00586 2.08909 A30 2.00095 0.00003 0.00000 0.00111 0.00107 2.00202 D1 1.15972 -0.00006 0.00000 -0.03187 -0.03214 1.12758 D2 -1.62077 0.00016 0.00000 -0.00912 -0.00923 -1.63000 D3 3.09216 0.00003 0.00000 -0.02327 -0.02351 3.06866 D4 0.31168 0.00025 0.00000 -0.00052 -0.00059 0.31108 D5 -0.57607 -0.00024 0.00000 -0.02865 -0.02872 -0.60479 D6 2.92663 -0.00002 0.00000 -0.00590 -0.00581 2.92082 D7 -0.05560 0.00015 0.00000 0.05893 0.05884 0.00324 D8 -2.15601 0.00015 0.00000 0.06426 0.06425 -2.09177 D9 2.11254 0.00012 0.00000 0.06268 0.06264 2.17519 D10 -2.22694 0.00018 0.00000 0.05925 0.05917 -2.16777 D11 1.95582 0.00019 0.00000 0.06458 0.06458 2.02040 D12 -0.05880 0.00015 0.00000 0.06300 0.06297 0.00417 D13 2.03886 0.00016 0.00000 0.06037 0.06030 2.09916 D14 -0.06156 0.00016 0.00000 0.06571 0.06570 0.00414 D15 -2.07619 0.00013 0.00000 0.06413 0.06410 -2.01209 D16 -1.10575 0.00002 0.00000 -0.02639 -0.02623 -1.13198 D17 -3.05043 -0.00006 0.00000 -0.02346 -0.02326 -3.07370 D18 0.60904 0.00012 0.00000 0.00830 0.00818 0.61723 D19 1.67447 -0.00018 0.00000 -0.04848 -0.04843 1.62604 D20 -0.27021 -0.00026 0.00000 -0.04555 -0.04546 -0.31567 D21 -2.89392 -0.00007 0.00000 -0.01380 -0.01401 -2.90794 D22 -0.05539 0.00017 0.00000 0.05885 0.05888 0.00349 D23 2.03870 0.00009 0.00000 0.06321 0.06328 2.10198 D24 -2.22715 0.00012 0.00000 0.06174 0.06181 -2.16534 D25 2.11322 0.00020 0.00000 0.05965 0.05960 2.17282 D26 -2.07587 0.00012 0.00000 0.06401 0.06400 -2.01187 D27 -0.05854 0.00015 0.00000 0.06254 0.06253 0.00399 D28 -2.15553 0.00026 0.00000 0.06157 0.06149 -2.09404 D29 -0.06143 0.00018 0.00000 0.06593 0.06588 0.00445 D30 1.95590 0.00021 0.00000 0.06446 0.06442 2.02032 D31 1.15742 -0.00021 0.00000 -0.02886 -0.02907 1.12834 D32 -1.62407 0.00000 0.00000 -0.00494 -0.00504 -1.62911 D33 -0.56611 -0.00028 0.00000 -0.05480 -0.05477 -0.62088 D34 2.93559 -0.00007 0.00000 -0.03088 -0.03073 2.90485 D35 3.08696 -0.00010 0.00000 -0.01689 -0.01714 3.06982 D36 0.30547 0.00011 0.00000 0.00703 0.00689 0.31237 D37 -1.10645 -0.00013 0.00000 -0.02385 -0.02371 -1.13016 D38 0.62254 -0.00001 0.00000 -0.02188 -0.02190 0.60064 D39 -3.05304 -0.00026 0.00000 -0.01993 -0.01976 -3.07280 D40 1.67521 -0.00035 0.00000 -0.04822 -0.04822 1.62699 D41 -2.87899 -0.00023 0.00000 -0.04625 -0.04641 -2.92539 D42 -0.27138 -0.00047 0.00000 -0.04430 -0.04426 -0.31564 Item Value Threshold Converged? Maximum Force 0.001555 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.110628 0.001800 NO RMS Displacement 0.038705 0.001200 NO Predicted change in Energy=-1.568810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.165006 -1.649050 2.092549 2 6 0 -1.888133 -0.319624 2.336071 3 6 0 -1.960005 0.626340 1.332220 4 6 0 -0.420995 0.043431 -0.010753 5 6 0 0.116647 -1.082678 0.581543 6 6 0 -0.624781 -2.235158 0.740299 7 1 0 -2.035444 -2.371261 2.876611 8 1 0 -1.281737 -0.086578 3.194318 9 1 0 0.967099 -0.945572 1.226965 10 1 0 -1.346991 -2.492816 -0.012005 11 1 0 -0.200655 -3.073087 1.261053 12 1 0 -2.926090 -1.896116 1.375864 13 1 0 -1.677676 1.641491 1.540182 14 1 0 -2.717364 0.519690 0.577530 15 1 0 -1.116932 -0.081680 -0.819778 16 1 0 0.161174 0.944659 -0.059124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379615 0.000000 3 C 2.407805 1.381205 0.000000 4 C 3.214023 2.791395 2.124126 0.000000 5 C 2.794612 2.771238 2.792264 1.381302 0.000000 6 C 2.131759 2.794963 3.212688 2.407815 1.379539 7 H 1.073838 2.126758 3.372898 4.095614 3.399893 8 H 2.106033 1.076389 2.106112 3.321183 3.126385 9 H 3.324786 3.126384 3.324142 2.106390 1.076400 10 H 2.410443 3.244851 3.451357 2.700004 2.117316 11 H 2.564750 3.403645 4.097088 3.373236 2.127003 12 H 1.074210 2.117707 2.701482 3.458330 3.248211 13 H 3.371981 2.126899 1.074006 2.557037 3.399952 14 H 2.702557 2.117672 1.074488 2.417894 3.255643 15 H 3.469403 3.257414 2.417263 1.074478 2.118351 16 H 4.094892 3.396326 2.556671 1.073998 2.126625 6 7 8 9 10 6 C 0.000000 7 H 2.563654 0.000000 8 H 3.327190 2.426682 0.000000 9 H 2.105696 3.710685 3.108957 0.000000 10 H 1.074214 2.972010 4.009332 3.046970 0.000000 11 H 1.073868 2.543430 3.718263 2.427165 1.808722 12 H 2.411414 1.808662 3.047146 4.010315 2.185357 13 H 4.095950 4.244551 2.424697 3.712928 4.428446 14 H 3.463319 3.756113 3.045679 4.017963 3.361646 15 H 2.704351 4.444000 4.017480 3.046087 2.553233 16 H 3.371652 4.943581 3.705446 2.424152 3.754067 11 12 13 14 15 11 H 0.000000 12 H 2.970932 0.000000 13 H 4.948408 3.755023 0.000000 14 H 4.439490 2.552845 1.807232 0.000000 15 H 3.757384 3.374325 2.975427 2.208053 0.000000 16 H 4.244534 4.434004 2.534704 2.978575 1.807075 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 -1.066555 1.203775 0.177112 2 6 0 -1.385466 -0.000702 -0.415226 3 6 0 -1.061466 -1.204022 0.180403 4 6 0 1.062658 -1.203796 0.177343 5 6 0 1.385771 0.001519 -0.414948 6 6 0 1.065202 1.204016 0.180338 7 1 0 -1.271057 2.121688 -0.341292 8 1 0 -1.554219 -0.003355 -1.478302 9 1 0 1.554733 0.002259 -1.478003 10 1 0 1.089819 1.272951 1.252055 11 1 0 1.272360 2.123934 -0.333499 12 1 0 -1.095530 1.277144 1.248422 13 1 0 -1.267619 -2.122858 -0.336056 14 1 0 -1.102232 -1.275691 1.251723 15 1 0 1.105813 -1.280229 1.248229 16 1 0 1.267074 -2.120585 -0.343411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5477800 3.7862397 2.3957995 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 229.2871665282 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.000208 0.000033 -0.013486 Ang= -1.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.602760765 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 -0.001537307 -0.000204593 0.001624549 2 6 0.000250853 -0.000881129 0.001230390 3 6 -0.000022865 0.001840121 -0.001457084 4 6 -0.000590152 0.002198214 -0.000861007 5 6 0.000706905 -0.001058878 0.000805998 6 6 0.001385237 -0.001326379 -0.001201508 7 1 -0.000009242 -0.000124839 0.000039755 8 1 -0.000208119 -0.000100117 0.000184389 9 1 0.000164331 -0.000200682 -0.000172908 10 1 0.000009950 -0.000177926 -0.000040513 11 1 -0.000095537 -0.000050833 0.000160141 12 1 -0.000001779 -0.000124770 -0.000032320 13 1 -0.000023185 0.000092503 0.000018508 14 1 0.000322043 -0.000073967 -0.000440093 15 1 -0.000456983 0.000143378 0.000278185 16 1 0.000105850 0.000049895 -0.000136483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002198214 RMS 0.000752244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002595020 RMS 0.000498503 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 8 9 10 11 12 13 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18843 0.00164 0.01034 0.01391 0.01742 Eigenvalues --- 0.01992 0.03983 0.04107 0.05277 0.06241 Eigenvalues --- 0.06340 0.06405 0.06441 0.06614 0.07372 Eigenvalues --- 0.07860 0.08165 0.08266 0.08367 0.08659 Eigenvalues --- 0.09707 0.10109 0.14909 0.14917 0.15936 Eigenvalues --- 0.18580 0.19243 0.28759 0.34415 0.34428 Eigenvalues --- 0.34428 0.34433 0.34435 0.34435 0.34493 Eigenvalues --- 0.34523 0.34593 0.37753 0.38486 0.40686 Eigenvalues --- 0.41976 0.533021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.62818 -0.55325 0.18032 0.17979 -0.16095 R1 D42 D4 D39 A25 1 -0.16003 0.12582 -0.12332 0.11222 -0.11140 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05251 -0.16003 0.00226 -0.18843 2 R2 -0.58499 0.62818 0.00018 0.00164 3 R3 0.00405 0.00322 0.00090 0.01034 4 R4 0.00295 0.00072 -0.00007 0.01391 5 R5 -0.05284 0.17979 -0.00041 0.01742 6 R6 -0.00003 -0.01521 0.00003 0.01992 7 R7 0.58336 -0.55325 -0.00030 0.03983 8 R8 -0.00414 0.00678 -0.00001 0.04107 9 R9 -0.00304 0.00384 0.00008 0.05277 10 R10 -0.05271 0.18032 0.00009 0.06241 11 R11 -0.00304 0.00347 0.00027 0.06340 12 R12 -0.00415 0.00690 -0.00048 0.06405 13 R13 0.05269 -0.16095 0.00014 0.06441 14 R14 -0.00004 -0.01578 -0.00003 0.06614 15 R15 0.00295 0.00068 0.00000 0.07372 16 R16 0.00405 0.00332 0.00005 0.07860 17 A1 0.11015 -0.10878 0.00021 0.08165 18 A2 -0.04379 0.03866 0.00003 0.08266 19 A3 -0.01469 0.02870 0.00042 0.08367 20 A4 0.04093 0.00548 0.00000 0.08659 21 A5 0.00106 -0.04999 0.00006 0.09707 22 A6 -0.02106 0.01173 0.00014 0.10109 23 A7 0.00025 0.04591 0.00007 0.14909 24 A8 -0.00686 -0.02389 -0.00007 0.14917 25 A9 0.00646 -0.01599 -0.00004 0.15936 26 A10 -0.11044 0.09126 -0.00106 0.18580 27 A11 0.04468 -0.04364 0.00014 0.19243 28 A12 0.01579 -0.00279 0.00133 0.28759 29 A13 -0.04209 0.00059 0.00006 0.34415 30 A14 0.00000 0.01081 0.00000 0.34428 31 A15 0.02184 -0.00825 0.00003 0.34428 32 A16 -0.10922 0.09172 0.00002 0.34433 33 A17 -0.00194 0.01026 0.00001 0.34435 34 A18 -0.04142 0.00338 0.00002 0.34435 35 A19 0.01616 -0.00410 0.00006 0.34493 36 A20 0.04425 -0.04242 0.00020 0.34523 37 A21 0.02184 -0.00970 -0.00001 0.34593 38 A22 -0.00037 0.04600 -0.00112 0.37753 39 A23 0.00675 -0.01608 0.00001 0.38486 40 A24 -0.00654 -0.02382 -0.00002 0.40686 41 A25 0.11140 -0.11140 -0.00036 0.41976 42 A26 -0.00097 -0.04677 0.00327 0.53302 43 A27 0.04162 0.00251 0.000001000.00000 44 A28 -0.01418 0.02824 0.000001000.00000 45 A29 -0.04435 0.03943 0.000001000.00000 46 A30 -0.02101 0.01275 0.000001000.00000 47 D1 0.05580 -0.05860 0.000001000.00000 48 D2 0.05489 -0.07205 0.000001000.00000 49 D3 0.16340 -0.10988 0.000001000.00000 50 D4 0.16250 -0.12332 0.000001000.00000 51 D5 -0.00620 0.05607 0.000001000.00000 52 D6 -0.00711 0.04263 0.000001000.00000 53 D7 0.00022 0.00191 0.000001000.00000 54 D8 -0.00321 0.00450 0.000001000.00000 55 D9 0.01355 0.00182 0.000001000.00000 56 D10 -0.01273 0.00037 0.000001000.00000 57 D11 -0.01616 0.00297 0.000001000.00000 58 D12 0.00060 0.00028 0.000001000.00000 59 D13 0.00368 -0.00094 0.000001000.00000 60 D14 0.00025 0.00166 0.000001000.00000 61 D15 0.01701 -0.00102 0.000001000.00000 62 D16 0.05614 -0.04472 0.000001000.00000 63 D17 0.16463 -0.08858 0.000001000.00000 64 D18 -0.00449 0.02178 0.000001000.00000 65 D19 0.05425 -0.03297 0.000001000.00000 66 D20 0.16274 -0.07683 0.000001000.00000 67 D21 -0.00639 0.03352 0.000001000.00000 68 D22 -0.00025 0.00175 0.000001000.00000 69 D23 -0.00421 0.01757 0.000001000.00000 70 D24 0.01216 0.01046 0.000001000.00000 71 D25 -0.01297 -0.00966 0.000001000.00000 72 D26 -0.01693 0.00617 0.000001000.00000 73 D27 -0.00056 -0.00095 0.000001000.00000 74 D28 0.00372 -0.01552 0.000001000.00000 75 D29 -0.00023 0.00031 0.000001000.00000 76 D30 0.01613 -0.00680 0.000001000.00000 77 D31 -0.05769 0.04538 0.000001000.00000 78 D32 -0.05587 0.03343 0.000001000.00000 79 D33 0.00454 -0.02041 0.000001000.00000 80 D34 0.00637 -0.03236 0.000001000.00000 81 D35 -0.16460 0.09355 0.000001000.00000 82 D36 -0.16278 0.08160 0.000001000.00000 83 D37 -0.05418 0.05566 0.000001000.00000 84 D38 0.00619 -0.05677 0.000001000.00000 85 D39 -0.16340 0.11222 0.000001000.00000 86 D40 -0.05321 0.06926 0.000001000.00000 87 D41 0.00716 -0.04317 0.000001000.00000 88 D42 -0.16243 0.12582 0.000001000.00000 RFO step: Lambda0=2.713901677D-05 Lambda=-1.52359198D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01236625 RMS(Int)= 0.00011976 Iteration 2 RMS(Cart)= 0.00010399 RMS(Int)= 0.00006419 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60709 0.00091 0.00000 0.00519 0.00518 2.61228 R2 4.02844 0.00198 0.00000 0.03768 0.03769 4.06613 R3 2.02926 0.00011 0.00000 -0.00031 -0.00031 2.02895 R4 2.02996 0.00005 0.00000 -0.00013 -0.00013 2.02983 R5 2.61010 0.00260 0.00000 0.00265 0.00266 2.61275 R6 2.03408 0.00001 0.00000 0.00179 0.00179 2.03587 R7 4.01402 -0.00023 0.00000 0.05878 0.05878 4.07280 R8 2.02958 0.00008 0.00000 -0.00068 -0.00068 2.02890 R9 2.03049 0.00009 0.00000 0.00028 0.00028 2.03077 R10 2.61028 0.00255 0.00000 0.00301 0.00300 2.61328 R11 2.03047 0.00007 0.00000 0.00006 0.00006 2.03053 R12 2.02956 0.00011 0.00000 -0.00050 -0.00050 2.02907 R13 2.60695 0.00094 0.00000 0.00475 0.00476 2.61171 R14 2.03410 0.00000 0.00000 0.00179 0.00179 2.03589 R15 2.02997 0.00006 0.00000 0.00009 0.00009 2.03006 R16 2.02932 0.00008 0.00000 -0.00052 -0.00052 2.02879 A1 1.80483 -0.00019 0.00000 -0.00401 -0.00404 1.80079 A2 2.08862 0.00003 0.00000 0.00010 0.00011 2.08873 A3 2.07326 0.00009 0.00000 0.00383 0.00378 2.07704 A4 1.76305 0.00027 0.00000 0.00091 0.00092 1.76397 A5 1.59626 -0.00020 0.00000 -0.00802 -0.00799 1.58827 A6 2.00197 -0.00006 0.00000 0.00178 0.00176 2.00372 A7 2.11909 0.00058 0.00000 0.00316 0.00303 2.12213 A8 2.05153 -0.00038 0.00000 0.00148 0.00140 2.05294 A9 2.04939 -0.00017 0.00000 0.00337 0.00331 2.05270 A10 1.80685 0.00013 0.00000 -0.00943 -0.00943 1.79741 A11 2.08626 -0.00004 0.00000 0.00518 0.00501 2.09127 A12 2.07051 0.00017 0.00000 0.00675 0.00652 2.07704 A13 1.76333 0.00008 0.00000 -0.00856 -0.00851 1.75481 A14 1.61019 -0.00048 0.00000 -0.01590 -0.01587 1.59432 A15 1.99886 0.00000 0.00000 0.00591 0.00568 2.00454 A16 1.80763 0.00008 0.00000 -0.00758 -0.00760 1.80003 A17 1.60953 -0.00047 0.00000 -0.01953 -0.01946 1.59006 A18 1.76292 0.00016 0.00000 -0.00514 -0.00511 1.75781 A19 2.07149 0.00015 0.00000 0.00855 0.00832 2.07981 A20 2.08568 -0.00005 0.00000 0.00254 0.00242 2.08810 A21 1.99861 0.00002 0.00000 0.00588 0.00567 2.00428 A22 2.11908 0.00060 0.00000 0.00292 0.00282 2.12191 A23 2.04969 -0.00024 0.00000 0.00342 0.00332 2.05300 A24 2.05109 -0.00032 0.00000 0.00210 0.00201 2.05309 A25 1.80454 -0.00017 0.00000 -0.00508 -0.00509 1.79945 A26 1.59523 -0.00010 0.00000 -0.00493 -0.00494 1.59029 A27 1.76428 0.00014 0.00000 -0.00216 -0.00213 1.76215 A28 2.07273 0.00006 0.00000 0.00176 0.00174 2.07446 A29 2.08909 0.00006 0.00000 0.00272 0.00269 2.09178 A30 2.00202 -0.00007 0.00000 0.00173 0.00170 2.00373 D1 1.12758 -0.00034 0.00000 0.00598 0.00597 1.13355 D2 -1.63000 -0.00038 0.00000 -0.01809 -0.01809 -1.64808 D3 3.06866 -0.00013 0.00000 0.00434 0.00433 3.07299 D4 0.31108 -0.00017 0.00000 -0.01973 -0.01973 0.29136 D5 -0.60479 -0.00002 0.00000 0.01662 0.01664 -0.58815 D6 2.92082 -0.00006 0.00000 -0.00745 -0.00742 2.91340 D7 0.00324 0.00000 0.00000 0.01497 0.01499 0.01824 D8 -2.09177 -0.00001 0.00000 0.01541 0.01541 -2.07636 D9 2.17519 0.00006 0.00000 0.01503 0.01504 2.19022 D10 -2.16777 -0.00008 0.00000 0.01607 0.01609 -2.15168 D11 2.02040 -0.00008 0.00000 0.01651 0.01651 2.03692 D12 0.00417 -0.00001 0.00000 0.01613 0.01614 0.02031 D13 2.09916 0.00000 0.00000 0.01597 0.01599 2.11515 D14 0.00414 -0.00001 0.00000 0.01641 0.01641 0.02056 D15 -2.01209 0.00006 0.00000 0.01602 0.01604 -1.99605 D16 -1.13198 0.00018 0.00000 -0.01825 -0.01823 -1.15021 D17 -3.07370 0.00001 0.00000 -0.00345 -0.00340 -3.07709 D18 0.61723 -0.00025 0.00000 -0.04049 -0.04056 0.57666 D19 1.62604 0.00017 0.00000 0.00539 0.00543 1.63147 D20 -0.31567 0.00000 0.00000 0.02019 0.02026 -0.29542 D21 -2.90794 -0.00026 0.00000 -0.01685 -0.01691 -2.92485 D22 0.00349 0.00000 0.00000 0.01501 0.01499 0.01848 D23 2.10198 0.00003 0.00000 0.01664 0.01668 2.11866 D24 -2.16534 -0.00004 0.00000 0.01741 0.01745 -2.14789 D25 2.17282 0.00004 0.00000 0.01332 0.01328 2.18610 D26 -2.01187 0.00007 0.00000 0.01495 0.01497 -1.99690 D27 0.00399 0.00000 0.00000 0.01573 0.01574 0.01974 D28 -2.09404 -0.00006 0.00000 0.01449 0.01444 -2.07959 D29 0.00445 -0.00003 0.00000 0.01612 0.01613 0.02058 D30 2.02032 -0.00010 0.00000 0.01690 0.01691 2.03722 D31 1.12834 -0.00018 0.00000 0.00349 0.00347 1.13182 D32 -1.62911 -0.00020 0.00000 -0.02151 -0.02153 -1.65064 D33 -0.62088 0.00029 0.00000 0.02835 0.02843 -0.59245 D34 2.90485 0.00026 0.00000 0.00335 0.00342 2.90827 D35 3.06982 0.00005 0.00000 -0.00700 -0.00704 3.06277 D36 0.31237 0.00003 0.00000 -0.03200 -0.03205 0.28032 D37 -1.13016 0.00030 0.00000 -0.01977 -0.01974 -1.14991 D38 0.60064 0.00010 0.00000 -0.02807 -0.02806 0.57258 D39 -3.07280 0.00021 0.00000 -0.01480 -0.01477 -3.08757 D40 1.62699 0.00033 0.00000 0.00552 0.00554 1.63253 D41 -2.92539 0.00014 0.00000 -0.00277 -0.00278 -2.92817 D42 -0.31564 0.00024 0.00000 0.01050 0.01051 -0.30513 Item Value Threshold Converged? Maximum Force 0.002595 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.034475 0.001800 NO RMS Displacement 0.012380 0.001200 NO Predicted change in Energy=-6.438233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.168810 -1.649390 2.105554 2 6 0 -1.889454 -0.316033 2.340137 3 6 0 -1.976397 0.629803 1.335425 4 6 0 -0.404694 0.044357 -0.018098 5 6 0 0.121751 -1.085169 0.581407 6 6 0 -0.623313 -2.239705 0.729767 7 1 0 -2.030541 -2.367721 2.891464 8 1 0 -1.289062 -0.075513 3.201724 9 1 0 0.978410 -0.957507 1.222116 10 1 0 -1.353992 -2.484990 -0.018552 11 1 0 -0.204026 -3.083921 1.243670 12 1 0 -2.928790 -1.904365 1.390577 13 1 0 -1.695919 1.646969 1.533974 14 1 0 -2.718028 0.507509 0.567396 15 1 0 -1.109910 -0.069282 -0.820799 16 1 0 0.175884 0.946950 -0.052217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382357 0.000000 3 C 2.413471 1.382610 0.000000 4 C 3.238947 2.809922 2.155230 0.000000 5 C 2.808565 2.780224 2.812809 1.382888 0.000000 6 C 2.151702 2.810145 3.229819 2.413304 1.382059 7 H 1.073672 2.129152 3.377771 4.114249 3.407883 8 H 2.110126 1.077336 2.110207 3.341216 3.142588 9 H 3.341281 3.144218 3.356081 2.110649 1.077344 10 H 2.423629 3.248770 3.452908 2.701622 2.120676 11 H 2.580910 3.421127 4.116000 3.379119 2.130665 12 H 1.074139 2.122424 2.707786 3.486107 3.260620 13 H 3.378803 2.130899 1.073646 2.577703 3.416999 14 H 2.705509 2.123055 1.074635 2.430807 3.255943 15 H 3.490208 3.264979 2.426689 1.074510 2.124899 16 H 4.110297 3.403543 2.580396 1.073736 2.129299 6 7 8 9 10 6 C 0.000000 7 H 2.582559 0.000000 8 H 3.352241 2.429047 0.000000 9 H 2.109966 3.718765 3.136589 0.000000 10 H 1.074261 2.989927 4.022433 3.051649 0.000000 11 H 1.073591 2.562094 3.749906 2.433157 1.809514 12 H 2.421641 1.809478 3.051829 4.023821 2.191520 13 H 4.111382 4.251174 2.431844 3.746010 4.427226 14 H 3.458522 3.760435 3.053120 4.029713 3.340505 15 H 2.711414 4.462206 4.026515 3.053446 2.557112 16 H 3.377127 4.951829 3.712092 2.427948 3.757641 11 12 13 14 15 11 H 0.000000 12 H 2.972755 0.000000 13 H 4.969038 3.761982 0.000000 14 H 4.435754 2.557183 1.810345 0.000000 15 H 3.764399 3.400888 2.972184 2.201321 0.000000 16 H 4.251067 4.455407 2.551407 2.991948 1.810169 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 -1.086627 1.200174 0.170956 2 6 0 -1.389758 -0.013217 -0.417860 3 6 0 -1.067043 -1.213154 0.188454 4 6 0 1.088080 -1.200124 0.171404 5 6 0 1.390331 0.014144 -0.417304 6 6 0 1.064966 1.213009 0.188455 7 1 0 -1.293923 2.112854 -0.355176 8 1 0 -1.566708 -0.022432 -1.480524 9 1 0 1.569544 0.023489 -1.479597 10 1 0 1.076834 1.271991 1.261030 11 1 0 1.267737 2.138856 -0.315815 12 1 0 -1.114582 1.280947 1.241689 13 1 0 -1.261946 -2.138060 -0.320738 14 1 0 -1.083458 -1.275972 1.261126 15 1 0 1.117764 -1.284724 1.242168 16 1 0 1.289043 -2.111940 -0.358797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5277702 3.7337439 2.3713291 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 228.4742516197 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= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000078 0.000081 -0.003847 Ang= -0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.602729696 A.U. after 11 cycles NFock= 11 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 0.001592007 0.000694818 -0.000384108 2 6 -0.001628683 0.000616214 -0.001428526 3 6 0.001531193 -0.001606705 0.000980112 4 6 0.000074444 -0.000870834 0.002225603 5 6 -0.000984322 0.000335675 -0.001990995 6 6 -0.000100578 0.001369234 0.000889251 7 1 -0.000105452 -0.000095465 0.000101397 8 1 -0.000321497 -0.000216365 -0.000854004 9 1 -0.000888537 -0.000029004 -0.000357530 10 1 0.000430679 -0.000153319 -0.000201070 11 1 0.000066572 -0.000015384 0.000220407 12 1 -0.000151039 0.000202788 0.000245353 13 1 -0.000225189 0.000103492 0.000207313 14 1 0.000171583 -0.000001727 0.000463432 15 1 0.000313449 -0.000248009 0.000353008 16 1 0.000225372 -0.000085409 -0.000469644 ------------------------------------------------------------------- Cartesian Forces: Max 0.002225603 RMS 0.000800125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002404348 RMS 0.000474732 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 8 9 10 11 12 13 15 16 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 --- -0.18632 0.00317 0.01403 0.01477 0.01644 Eigenvalues --- 0.01970 0.04054 0.04164 0.05238 0.06201 Eigenvalues --- 0.06287 0.06395 0.06428 0.06551 0.07390 Eigenvalues --- 0.07854 0.08166 0.08272 0.08348 0.08677 Eigenvalues --- 0.09667 0.10075 0.15026 0.15042 0.15830 Eigenvalues --- 0.18370 0.19197 0.28176 0.34418 0.34428 Eigenvalues --- 0.34428 0.34434 0.34435 0.34435 0.34492 Eigenvalues --- 0.34548 0.34594 0.37483 0.38530 0.40698 Eigenvalues --- 0.41663 0.538891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.61549 -0.56837 0.18187 0.18136 -0.15912 R1 D42 D4 D39 A25 1 -0.15789 0.11781 -0.11584 0.11294 -0.11259 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05279 -0.15789 -0.00044 -0.18632 2 R2 -0.58338 0.61549 -0.00036 0.00317 3 R3 0.00415 0.00331 -0.00010 0.01403 4 R4 0.00305 0.00054 -0.00063 0.01477 5 R5 -0.05262 0.18136 0.00056 0.01644 6 R6 0.00004 -0.01498 -0.00001 0.01970 7 R7 0.58497 -0.56837 0.00001 0.04054 8 R8 -0.00404 0.00709 -0.00031 0.04164 9 R9 -0.00295 0.00368 0.00010 0.05238 10 R10 -0.05265 0.18187 0.00003 0.06201 11 R11 -0.00295 0.00334 -0.00004 0.06287 12 R12 -0.00405 0.00719 -0.00009 0.06395 13 R13 0.05284 -0.15912 -0.00024 0.06428 14 R14 0.00003 -0.01558 0.00017 0.06551 15 R15 0.00304 0.00042 -0.00028 0.07390 16 R16 0.00414 0.00346 0.00003 0.07854 17 A1 0.10890 -0.10948 -0.00013 0.08166 18 A2 -0.04294 0.03886 0.00004 0.08272 19 A3 -0.01409 0.02712 -0.00028 0.08348 20 A4 0.04102 0.00352 -0.00003 0.08677 21 A5 0.00197 -0.04642 -0.00016 0.09667 22 A6 -0.02053 0.01092 -0.00021 0.10075 23 A7 -0.00045 0.04475 -0.00003 0.15026 24 A8 -0.00658 -0.02479 0.00013 0.15042 25 A9 0.00718 -0.01708 -0.00007 0.15830 26 A10 -0.11125 0.09118 -0.00122 0.18370 27 A11 0.04290 -0.04162 -0.00007 0.19197 28 A12 0.01315 -0.00182 0.00052 0.28176 29 A13 -0.04172 -0.00199 -0.00016 0.34418 30 A14 0.00143 0.01407 -0.00001 0.34428 31 A15 0.02032 -0.00786 -0.00001 0.34428 32 A16 -0.10998 0.09142 -0.00008 0.34434 33 A17 -0.00064 0.01371 0.00001 0.34435 34 A18 -0.04102 0.00123 -0.00006 0.34435 35 A19 0.01392 -0.00324 0.00002 0.34492 36 A20 0.04234 -0.04035 -0.00067 0.34548 37 A21 0.02032 -0.00951 0.00006 0.34594 38 A22 0.00072 0.04324 -0.00115 0.37483 39 A23 0.00658 -0.01633 0.00004 0.38530 40 A24 -0.00714 -0.02411 -0.00006 0.40698 41 A25 0.11023 -0.11259 0.00167 0.41663 42 A26 -0.00016 -0.04270 -0.00346 0.53889 43 A27 0.04174 -0.00001 0.000001000.00000 44 A28 -0.01315 0.02594 0.000001000.00000 45 A29 -0.04377 0.04026 0.000001000.00000 46 A30 -0.02049 0.01209 0.000001000.00000 47 D1 0.05799 -0.05681 0.000001000.00000 48 D2 0.05611 -0.06174 0.000001000.00000 49 D3 0.16516 -0.11091 0.000001000.00000 50 D4 0.16328 -0.11584 0.000001000.00000 51 D5 -0.00478 0.05491 0.000001000.00000 52 D6 -0.00666 0.04998 0.000001000.00000 53 D7 0.00087 0.00221 0.000001000.00000 54 D8 -0.00272 0.00489 0.000001000.00000 55 D9 0.01355 0.00206 0.000001000.00000 56 D10 -0.01217 0.00139 0.000001000.00000 57 D11 -0.01577 0.00407 0.000001000.00000 58 D12 0.00050 0.00125 0.000001000.00000 59 D13 0.00380 0.00025 0.000001000.00000 60 D14 0.00021 0.00293 0.000001000.00000 61 D15 0.01648 0.00010 0.000001000.00000 62 D16 0.05399 -0.04825 0.000001000.00000 63 D17 0.16364 -0.09025 0.000001000.00000 64 D18 -0.00658 0.02235 0.000001000.00000 65 D19 0.05317 -0.04484 0.000001000.00000 66 D20 0.16282 -0.08684 0.000001000.00000 67 D21 -0.00740 0.02576 0.000001000.00000 68 D22 -0.00094 0.00332 0.000001000.00000 69 D23 -0.00413 0.01834 0.000001000.00000 70 D24 0.01195 0.01174 0.000001000.00000 71 D25 -0.01334 -0.00825 0.000001000.00000 72 D26 -0.01652 0.00677 0.000001000.00000 73 D27 -0.00044 0.00017 0.000001000.00000 74 D28 0.00297 -0.01346 0.000001000.00000 75 D29 -0.00022 0.00155 0.000001000.00000 76 D30 0.01586 -0.00504 0.000001000.00000 77 D31 -0.05588 0.04816 0.000001000.00000 78 D32 -0.05496 0.04482 0.000001000.00000 79 D33 0.00648 -0.02203 0.000001000.00000 80 D34 0.00739 -0.02537 0.000001000.00000 81 D35 -0.16366 0.09459 0.000001000.00000 82 D36 -0.16274 0.09126 0.000001000.00000 83 D37 -0.05599 0.05256 0.000001000.00000 84 D38 0.00498 -0.05654 0.000001000.00000 85 D39 -0.16502 0.11294 0.000001000.00000 86 D40 -0.05421 0.05743 0.000001000.00000 87 D41 0.00676 -0.05167 0.000001000.00000 88 D42 -0.16324 0.11781 0.000001000.00000 RFO step: Lambda0=1.062377555D-06 Lambda=-1.34871026D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01405435 RMS(Int)= 0.00009735 Iteration 2 RMS(Cart)= 0.00011355 RMS(Int)= 0.00003007 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61228 -0.00118 0.00000 -0.00192 -0.00192 2.61035 R2 4.06613 -0.00067 0.00000 -0.02271 -0.02271 4.04342 R3 2.02895 0.00012 0.00000 0.00044 0.00044 2.02939 R4 2.02983 -0.00010 0.00000 0.00013 0.00013 2.02996 R5 2.61275 -0.00240 0.00000 -0.00194 -0.00193 2.61082 R6 2.03587 -0.00091 0.00000 -0.00173 -0.00173 2.03414 R7 4.07280 -0.00046 0.00000 -0.02874 -0.02874 4.04406 R8 2.02890 0.00008 0.00000 0.00055 0.00055 2.02945 R9 2.03077 -0.00045 0.00000 -0.00074 -0.00074 2.03003 R10 2.61328 -0.00226 0.00000 -0.00263 -0.00264 2.61064 R11 2.03053 -0.00044 0.00000 -0.00051 -0.00051 2.03002 R12 2.02907 0.00006 0.00000 0.00036 0.00036 2.02943 R13 2.61171 -0.00128 0.00000 -0.00116 -0.00115 2.61056 R14 2.03589 -0.00092 0.00000 -0.00176 -0.00176 2.03413 R15 2.03006 -0.00012 0.00000 -0.00011 -0.00011 2.02995 R16 2.02879 0.00014 0.00000 0.00063 0.00063 2.02942 A1 1.80079 -0.00006 0.00000 0.00297 0.00287 1.80367 A2 2.08873 -0.00001 0.00000 0.00034 0.00035 2.08908 A3 2.07704 -0.00009 0.00000 -0.00315 -0.00318 2.07387 A4 1.76397 0.00016 0.00000 -0.00050 -0.00045 1.76352 A5 1.58827 0.00013 0.00000 0.00626 0.00629 1.59456 A6 2.00372 -0.00001 0.00000 -0.00160 -0.00162 2.00211 A7 2.12213 0.00062 0.00000 0.00064 0.00057 2.12270 A8 2.05294 -0.00028 0.00000 -0.00180 -0.00179 2.05114 A9 2.05270 -0.00040 0.00000 -0.00209 -0.00208 2.05062 A10 1.79741 0.00004 0.00000 0.00647 0.00639 1.80381 A11 2.09127 -0.00001 0.00000 -0.00346 -0.00352 2.08776 A12 2.07704 -0.00018 0.00000 -0.00211 -0.00214 2.07490 A13 1.75481 0.00026 0.00000 0.00749 0.00755 1.76236 A14 1.59432 0.00000 0.00000 0.00248 0.00250 1.59682 A15 2.00454 0.00004 0.00000 -0.00261 -0.00266 2.00188 A16 1.80003 -0.00004 0.00000 0.00383 0.00374 1.80377 A17 1.59006 0.00003 0.00000 0.00713 0.00717 1.59723 A18 1.75781 0.00034 0.00000 0.00359 0.00362 1.76143 A19 2.07981 -0.00018 0.00000 -0.00528 -0.00531 2.07450 A20 2.08810 0.00000 0.00000 0.00024 0.00022 2.08832 A21 2.00428 0.00002 0.00000 -0.00226 -0.00231 2.00197 A22 2.12191 0.00064 0.00000 0.00083 0.00077 2.12268 A23 2.05300 -0.00043 0.00000 -0.00235 -0.00236 2.05065 A24 2.05309 -0.00028 0.00000 -0.00188 -0.00188 2.05121 A25 1.79945 -0.00005 0.00000 0.00484 0.00476 1.80421 A26 1.59029 0.00020 0.00000 0.00300 0.00301 1.59330 A27 1.76215 0.00005 0.00000 0.00265 0.00271 1.76486 A28 2.07446 -0.00012 0.00000 -0.00019 -0.00020 2.07426 A29 2.09178 0.00002 0.00000 -0.00323 -0.00324 2.08854 A30 2.00373 0.00000 0.00000 -0.00179 -0.00181 2.00191 D1 1.13355 -0.00028 0.00000 0.00001 -0.00002 1.13353 D2 -1.64808 0.00000 0.00000 0.01060 0.01060 -1.63749 D3 3.07299 -0.00013 0.00000 0.00163 0.00160 3.07459 D4 0.29136 0.00015 0.00000 0.01222 0.01221 0.30357 D5 -0.58815 -0.00037 0.00000 -0.00818 -0.00817 -0.59632 D6 2.91340 -0.00009 0.00000 0.00241 0.00244 2.91584 D7 0.01824 -0.00005 0.00000 -0.02117 -0.02116 -0.00293 D8 -2.07636 0.00003 0.00000 -0.02257 -0.02257 -2.09893 D9 2.19022 -0.00003 0.00000 -0.02171 -0.02171 2.16851 D10 -2.15168 -0.00008 0.00000 -0.02251 -0.02250 -2.17418 D11 2.03692 -0.00001 0.00000 -0.02391 -0.02391 2.01301 D12 0.02031 -0.00006 0.00000 -0.02305 -0.02305 -0.00274 D13 2.11515 -0.00012 0.00000 -0.02222 -0.02222 2.09294 D14 0.02056 -0.00004 0.00000 -0.02363 -0.02362 -0.00306 D15 -1.99605 -0.00009 0.00000 -0.02277 -0.02276 -2.01881 D16 -1.15021 0.00031 0.00000 0.01937 0.01940 -1.13081 D17 -3.07709 -0.00004 0.00000 0.00715 0.00720 -3.06990 D18 0.57666 0.00028 0.00000 0.02550 0.02550 0.60216 D19 1.63147 0.00005 0.00000 0.00884 0.00885 1.64032 D20 -0.29542 -0.00030 0.00000 -0.00338 -0.00336 -0.29877 D21 -2.92485 0.00002 0.00000 0.01497 0.01494 -2.90990 D22 0.01848 -0.00004 0.00000 -0.02117 -0.02118 -0.00270 D23 2.11866 -0.00023 0.00000 -0.02404 -0.02405 2.09461 D24 -2.14789 -0.00016 0.00000 -0.02439 -0.02439 -2.17229 D25 2.18610 0.00007 0.00000 -0.01945 -0.01944 2.16666 D26 -1.99690 -0.00012 0.00000 -0.02232 -0.02231 -2.01921 D27 0.01974 -0.00005 0.00000 -0.02267 -0.02266 -0.00292 D28 -2.07959 0.00014 0.00000 -0.02072 -0.02072 -2.10031 D29 0.02058 -0.00005 0.00000 -0.02359 -0.02359 -0.00300 D30 2.03722 0.00002 0.00000 -0.02394 -0.02393 2.01329 D31 1.13182 -0.00023 0.00000 0.00114 0.00111 1.13293 D32 -1.65064 0.00004 0.00000 0.01222 0.01221 -1.63844 D33 -0.59245 -0.00018 0.00000 -0.00794 -0.00792 -0.60037 D34 2.90827 0.00009 0.00000 0.00314 0.00317 2.91145 D35 3.06277 0.00016 0.00000 0.00837 0.00834 3.07111 D36 0.28032 0.00043 0.00000 0.01944 0.01943 0.29974 D37 -1.14991 0.00031 0.00000 0.01951 0.01955 -1.13036 D38 0.57258 0.00048 0.00000 0.02588 0.02588 0.59846 D39 -3.08757 0.00028 0.00000 0.01432 0.01436 -3.07321 D40 1.63253 0.00002 0.00000 0.00835 0.00836 1.64089 D41 -2.92817 0.00019 0.00000 0.01471 0.01470 -2.91348 D42 -0.30513 -0.00002 0.00000 0.00315 0.00317 -0.30196 Item Value Threshold Converged? Maximum Force 0.002404 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.039782 0.001800 NO RMS Displacement 0.014040 0.001200 NO Predicted change in Energy=-6.795426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169856 -1.649831 2.093277 2 6 0 -1.890942 -0.319294 2.338169 3 6 0 -1.963602 0.631914 1.338813 4 6 0 -0.417141 0.042396 -0.017885 5 6 0 0.118893 -1.082412 0.578772 6 6 0 -0.620062 -2.238351 0.740489 7 1 0 -2.044015 -2.372831 2.877311 8 1 0 -1.292506 -0.087405 3.202332 9 1 0 0.975576 -0.946376 1.216154 10 1 0 -1.341906 -2.501309 -0.010313 11 1 0 -0.193462 -3.072920 1.264721 12 1 0 -2.927551 -1.896048 1.372723 13 1 0 -1.676245 1.645205 1.548593 14 1 0 -2.712113 0.526465 0.575522 15 1 0 -1.125349 -0.081652 -0.816036 16 1 0 0.163393 0.944438 -0.069097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381338 0.000000 3 C 2.412077 1.381588 0.000000 4 C 3.223763 2.802481 2.140024 0.000000 5 C 2.802511 2.777997 2.802385 1.381493 0.000000 6 C 2.139686 2.801874 3.225137 2.412077 1.381449 7 H 1.073906 2.128643 3.376675 4.106361 3.409785 8 H 2.107350 1.076419 2.107247 3.339597 3.140885 9 H 3.340351 3.141509 3.338385 2.107174 1.076415 10 H 2.415700 3.252383 3.467525 2.706599 2.119958 11 H 2.572512 3.408252 4.106662 3.376433 2.128430 12 H 1.074208 2.119622 2.705723 3.463166 3.251644 13 H 3.376033 2.128093 1.073938 2.570641 3.406313 14 H 2.708115 2.120507 1.074244 2.419371 3.256239 15 H 3.466163 3.254476 2.419756 1.074240 2.120176 16 H 4.104893 3.407674 2.569823 1.073928 2.128341 6 7 8 9 10 6 C 0.000000 7 H 2.571330 0.000000 8 H 3.337577 2.427669 0.000000 9 H 2.107491 3.729899 3.134794 0.000000 10 H 1.074202 2.974532 4.018764 3.048403 0.000000 11 H 1.073923 2.552472 3.724988 2.427180 1.808694 12 H 2.416899 1.808797 3.048283 4.020049 2.189384 13 H 4.104944 4.247983 2.425705 3.722763 4.442472 14 H 3.471038 3.761716 3.048319 4.022278 3.374624 15 H 2.707293 4.442326 4.021847 3.048185 2.559458 16 H 3.376296 4.955628 3.726472 2.426250 3.760658 11 12 13 14 15 11 H 0.000000 12 H 2.978579 0.000000 13 H 4.953780 3.759943 0.000000 14 H 4.446816 2.559397 1.808720 0.000000 15 H 3.761070 3.366100 2.979429 2.196374 0.000000 16 H 4.248009 4.438597 2.547993 2.976369 1.808766 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 -1.067997 1.207317 0.179811 2 6 0 -1.388869 0.002539 -0.414870 3 6 0 -1.071988 -1.204756 0.177424 4 6 0 1.068033 -1.207228 0.180106 5 6 0 1.389123 -0.002348 -0.414611 6 6 0 1.071686 1.204844 0.177270 7 1 0 -1.273234 2.126577 -0.336051 8 1 0 -1.566813 0.003652 -1.476478 9 1 0 1.567971 -0.004169 -1.476062 10 1 0 1.097217 1.279375 1.248579 11 1 0 1.279229 2.121985 -0.341470 12 1 0 -1.092165 1.278620 1.251377 13 1 0 -1.276868 -2.121399 -0.343280 14 1 0 -1.101374 -1.280759 1.248573 15 1 0 1.094998 -1.280081 1.251534 16 1 0 1.271114 -2.126015 -0.337495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359117 3.7598270 2.3815051 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 228.8551376109 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000146 -0.000082 0.004809 Ang= 0.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.602799041 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 0.000110716 0.000055533 0.000151920 2 6 -0.000518754 0.000089938 -0.000018438 3 6 0.000307089 0.000025728 0.000112806 4 6 0.000077024 0.000155806 0.000286512 5 6 0.000036550 -0.000183152 -0.000482213 6 6 0.000147700 0.000058636 0.000039635 7 1 -0.000001403 0.000022938 0.000026672 8 1 0.000066301 -0.000088972 -0.000123021 9 1 -0.000159020 -0.000004586 0.000082505 10 1 0.000077108 -0.000048017 -0.000070829 11 1 0.000000107 0.000004086 0.000010844 12 1 -0.000080129 -0.000023067 0.000071084 13 1 -0.000139149 0.000035059 0.000033226 14 1 0.000082081 -0.000065459 -0.000059069 15 1 -0.000085122 0.000024129 0.000067853 16 1 0.000078902 -0.000058601 -0.000129487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518754 RMS 0.000143719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221981 RMS 0.000069970 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 8 9 10 11 12 13 15 16 17 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 --- -0.18131 0.00387 0.01392 0.01495 0.01709 Eigenvalues --- 0.01975 0.04017 0.04074 0.05247 0.06148 Eigenvalues --- 0.06272 0.06355 0.06424 0.06581 0.07347 Eigenvalues --- 0.07850 0.08142 0.08275 0.08334 0.08677 Eigenvalues --- 0.09713 0.10107 0.14977 0.14992 0.15896 Eigenvalues --- 0.17685 0.19239 0.26917 0.34416 0.34428 Eigenvalues --- 0.34428 0.34434 0.34435 0.34435 0.34491 Eigenvalues --- 0.34552 0.34594 0.37077 0.38510 0.40701 Eigenvalues --- 0.41178 0.539111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.61441 -0.57226 0.18567 0.18519 -0.15561 R1 D42 D4 D39 A25 1 -0.15468 0.11949 -0.11550 0.11255 -0.11122 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05258 -0.15468 0.00017 -0.18131 2 R2 -0.58411 0.61441 -0.00003 0.00387 3 R3 0.00411 0.00334 0.00000 0.01392 4 R4 0.00301 0.00044 0.00003 0.01495 5 R5 -0.05277 0.18519 -0.00001 0.01709 6 R6 0.00001 -0.01420 0.00000 0.01975 7 R7 0.58450 -0.57226 -0.00010 0.04017 8 R8 -0.00408 0.00739 0.00000 0.04074 9 R9 -0.00298 0.00430 0.00002 0.05247 10 R10 -0.05255 0.18567 -0.00005 0.06148 11 R11 -0.00299 0.00393 -0.00001 0.06272 12 R12 -0.00409 0.00751 -0.00004 0.06355 13 R13 0.05283 -0.15561 -0.00001 0.06424 14 R14 0.00001 -0.01481 0.00000 0.06581 15 R15 0.00301 0.00031 0.00002 0.07347 16 R16 0.00410 0.00348 0.00001 0.07850 17 A1 0.10947 -0.10825 0.00000 0.08142 18 A2 -0.04376 0.03988 0.00000 0.08275 19 A3 -0.01441 0.02711 0.00007 0.08334 20 A4 0.04118 0.00701 -0.00001 0.08677 21 A5 0.00145 -0.04788 -0.00003 0.09713 22 A6 -0.02094 0.00950 0.00001 0.10107 23 A7 0.00073 0.04483 0.00000 0.14977 24 A8 -0.00705 -0.02417 0.00000 0.14992 25 A9 0.00637 -0.01702 -0.00001 0.15896 26 A10 -0.11098 0.09241 0.00020 0.17685 27 A11 0.04391 -0.04405 0.00002 0.19239 28 A12 0.01442 -0.00044 0.00047 0.26917 29 A13 -0.04192 -0.00519 0.00000 0.34416 30 A14 0.00087 0.01754 0.00000 0.34428 31 A15 0.02097 -0.00922 0.00000 0.34428 32 A16 -0.10974 0.09338 0.00000 0.34434 33 A17 -0.00111 0.01659 0.00001 0.34435 34 A18 -0.04126 -0.00143 -0.00001 0.34435 35 A19 0.01458 -0.00178 0.00000 0.34491 36 A20 0.04363 -0.04318 0.00001 0.34552 37 A21 0.02099 -0.01079 0.00000 0.34594 38 A22 -0.00064 0.04539 -0.00028 0.37077 39 A23 0.00704 -0.01747 0.00001 0.38510 40 A24 -0.00636 -0.02422 -0.00002 0.40701 41 A25 0.11073 -0.11122 -0.00016 0.41178 42 A26 -0.00056 -0.04351 -0.00012 0.53911 43 A27 0.04184 0.00253 0.000001000.00000 44 A28 -0.01419 0.02679 0.000001000.00000 45 A29 -0.04414 0.04072 0.000001000.00000 46 A30 -0.02090 0.01083 0.000001000.00000 47 D1 0.05671 -0.06019 0.000001000.00000 48 D2 0.05530 -0.06701 0.000001000.00000 49 D3 0.16423 -0.10868 0.000001000.00000 50 D4 0.16283 -0.11550 0.000001000.00000 51 D5 -0.00545 0.05223 0.000001000.00000 52 D6 -0.00686 0.04541 0.000001000.00000 53 D7 -0.00001 0.00272 0.000001000.00000 54 D8 -0.00322 0.00557 0.000001000.00000 55 D9 0.01339 0.00411 0.000001000.00000 56 D10 -0.01278 -0.00101 0.000001000.00000 57 D11 -0.01599 0.00184 0.000001000.00000 58 D12 0.00062 0.00038 0.000001000.00000 59 D13 0.00345 -0.00069 0.000001000.00000 60 D14 0.00024 0.00216 0.000001000.00000 61 D15 0.01685 0.00069 0.000001000.00000 62 D16 0.05480 -0.04360 0.000001000.00000 63 D17 0.16394 -0.08105 0.000001000.00000 64 D18 -0.00574 0.03235 0.000001000.00000 65 D19 0.05349 -0.03823 0.000001000.00000 66 D20 0.16263 -0.07568 0.000001000.00000 67 D21 -0.00705 0.03771 0.000001000.00000 68 D22 0.00001 0.00174 0.000001000.00000 69 D23 -0.00362 0.02043 0.000001000.00000 70 D24 0.01265 0.01295 0.000001000.00000 71 D25 -0.01322 -0.01231 0.000001000.00000 72 D26 -0.01685 0.00638 0.000001000.00000 73 D27 -0.00058 -0.00110 0.000001000.00000 74 D28 0.00340 -0.01842 0.000001000.00000 75 D29 -0.00023 0.00027 0.000001000.00000 76 D30 0.01604 -0.00720 0.000001000.00000 77 D31 -0.05620 0.04432 0.000001000.00000 78 D32 -0.05504 0.03876 0.000001000.00000 79 D33 0.00584 -0.03060 0.000001000.00000 80 D34 0.00701 -0.03616 0.000001000.00000 81 D35 -0.16385 0.08759 0.000001000.00000 82 D36 -0.16268 0.08202 0.000001000.00000 83 D37 -0.05526 0.05683 0.000001000.00000 84 D38 0.00537 -0.05231 0.000001000.00000 85 D39 -0.16429 0.11255 0.000001000.00000 86 D40 -0.05372 0.06377 0.000001000.00000 87 D41 0.00692 -0.04537 0.000001000.00000 88 D42 -0.16275 0.11949 0.000001000.00000 RFO step: Lambda0=1.517176579D-07 Lambda=-2.01400459D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106407 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61035 -0.00006 0.00000 0.00014 0.00014 2.61049 R2 4.04342 0.00022 0.00000 -0.00003 -0.00003 4.04339 R3 2.02939 0.00000 0.00000 0.00000 0.00000 2.02939 R4 2.02996 0.00001 0.00000 0.00007 0.00007 2.03002 R5 2.61082 -0.00006 0.00000 -0.00027 -0.00027 2.61055 R6 2.03414 -0.00008 0.00000 -0.00005 -0.00005 2.03408 R7 4.04406 0.00004 0.00000 0.00104 0.00104 4.04509 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 -0.00001 0.00000 -0.00005 -0.00005 2.02998 R10 2.61064 -0.00003 0.00000 -0.00028 -0.00028 2.61037 R11 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R12 2.02943 0.00000 0.00000 -0.00003 -0.00003 2.02940 R13 2.61056 -0.00008 0.00000 0.00014 0.00014 2.61070 R14 2.03413 -0.00008 0.00000 -0.00004 -0.00004 2.03409 R15 2.02995 0.00001 0.00000 0.00004 0.00004 2.02998 R16 2.02942 0.00000 0.00000 0.00001 0.00001 2.02943 A1 1.80367 -0.00002 0.00000 0.00004 0.00004 1.80370 A2 2.08908 -0.00002 0.00000 -0.00013 -0.00013 2.08895 A3 2.07387 0.00000 0.00000 -0.00004 -0.00004 2.07383 A4 1.76352 0.00007 0.00000 -0.00020 -0.00020 1.76332 A5 1.59456 0.00001 0.00000 0.00071 0.00071 1.59527 A6 2.00211 -0.00001 0.00000 -0.00009 -0.00009 2.00201 A7 2.12270 0.00019 0.00000 0.00047 0.00047 2.12317 A8 2.05114 -0.00012 0.00000 -0.00047 -0.00047 2.05067 A9 2.05062 -0.00010 0.00000 -0.00018 -0.00018 2.05044 A10 1.80381 0.00003 0.00000 0.00004 0.00004 1.80385 A11 2.08776 -0.00002 0.00000 0.00010 0.00009 2.08785 A12 2.07490 0.00000 0.00000 0.00011 0.00011 2.07501 A13 1.76236 0.00009 0.00000 0.00071 0.00071 1.76307 A14 1.59682 -0.00011 0.00000 -0.00133 -0.00133 1.59549 A15 2.00188 0.00000 0.00000 0.00006 0.00006 2.00194 A16 1.80377 0.00001 0.00000 -0.00023 -0.00023 1.80354 A17 1.59723 -0.00009 0.00000 -0.00093 -0.00093 1.59630 A18 1.76143 0.00012 0.00000 0.00055 0.00055 1.76198 A19 2.07450 0.00001 0.00000 -0.00007 -0.00007 2.07444 A20 2.08832 -0.00002 0.00000 0.00028 0.00028 2.08860 A21 2.00197 0.00000 0.00000 0.00007 0.00007 2.00204 A22 2.12268 0.00020 0.00000 0.00049 0.00049 2.12317 A23 2.05065 -0.00010 0.00000 -0.00017 -0.00017 2.05048 A24 2.05121 -0.00013 0.00000 -0.00052 -0.00052 2.05069 A25 1.80421 -0.00002 0.00000 0.00012 0.00012 1.80433 A26 1.59330 0.00004 0.00000 0.00069 0.00069 1.59399 A27 1.76486 0.00004 0.00000 -0.00022 -0.00022 1.76463 A28 2.07426 0.00000 0.00000 0.00018 0.00018 2.07444 A29 2.08854 -0.00002 0.00000 -0.00039 -0.00039 2.08816 A30 2.00191 -0.00001 0.00000 -0.00006 -0.00006 2.00185 D1 1.13353 -0.00013 0.00000 0.00038 0.00038 1.13391 D2 -1.63749 -0.00003 0.00000 0.00098 0.00098 -1.63651 D3 3.07459 -0.00007 0.00000 0.00009 0.00009 3.07468 D4 0.30357 0.00004 0.00000 0.00069 0.00069 0.30427 D5 -0.59632 -0.00013 0.00000 -0.00047 -0.00047 -0.59679 D6 2.91584 -0.00003 0.00000 0.00013 0.00013 2.91597 D7 -0.00293 0.00001 0.00000 -0.00139 -0.00139 -0.00432 D8 -2.09893 0.00001 0.00000 -0.00180 -0.00180 -2.10072 D9 2.16851 0.00000 0.00000 -0.00186 -0.00186 2.16665 D10 -2.17418 0.00001 0.00000 -0.00118 -0.00118 -2.17536 D11 2.01301 0.00001 0.00000 -0.00158 -0.00158 2.01142 D12 -0.00274 0.00001 0.00000 -0.00165 -0.00165 -0.00439 D13 2.09294 0.00002 0.00000 -0.00122 -0.00122 2.09172 D14 -0.00306 0.00001 0.00000 -0.00162 -0.00162 -0.00469 D15 -2.01881 0.00001 0.00000 -0.00169 -0.00169 -2.02050 D16 -1.13081 0.00010 0.00000 0.00105 0.00105 -1.12975 D17 -3.06990 -0.00003 0.00000 0.00009 0.00009 -3.06980 D18 0.60216 0.00000 0.00000 -0.00047 -0.00047 0.60169 D19 1.64032 0.00000 0.00000 0.00039 0.00039 1.64071 D20 -0.29877 -0.00013 0.00000 -0.00057 -0.00057 -0.29934 D21 -2.90990 -0.00011 0.00000 -0.00113 -0.00113 -2.91103 D22 -0.00270 0.00001 0.00000 -0.00145 -0.00145 -0.00415 D23 2.09461 -0.00001 0.00000 -0.00183 -0.00183 2.09278 D24 -2.17229 -0.00002 0.00000 -0.00190 -0.00190 -2.17418 D25 2.16666 0.00004 0.00000 -0.00103 -0.00103 2.16563 D26 -2.01921 0.00002 0.00000 -0.00141 -0.00141 -2.02062 D27 -0.00292 0.00001 0.00000 -0.00148 -0.00148 -0.00440 D28 -2.10031 0.00003 0.00000 -0.00118 -0.00118 -2.10150 D29 -0.00300 0.00001 0.00000 -0.00156 -0.00156 -0.00456 D30 2.01329 0.00000 0.00000 -0.00163 -0.00163 2.01166 D31 1.13293 -0.00010 0.00000 0.00047 0.00047 1.13340 D32 -1.63844 0.00001 0.00000 0.00118 0.00118 -1.63725 D33 -0.60037 0.00001 0.00000 0.00173 0.00173 -0.59864 D34 2.91145 0.00011 0.00000 0.00245 0.00245 2.91389 D35 3.07111 0.00004 0.00000 0.00112 0.00112 3.07223 D36 0.29974 0.00015 0.00000 0.00184 0.00184 0.30158 D37 -1.13036 0.00010 0.00000 0.00079 0.00079 -1.12957 D38 0.59846 0.00014 0.00000 0.00173 0.00173 0.60019 D39 -3.07321 0.00008 0.00000 0.00117 0.00117 -3.07204 D40 1.64089 0.00000 0.00000 0.00014 0.00014 1.64104 D41 -2.91348 0.00004 0.00000 0.00109 0.00109 -2.91239 D42 -0.30196 -0.00002 0.00000 0.00052 0.00052 -0.30144 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.003638 0.001800 NO RMS Displacement 0.001064 0.001200 YES Predicted change in Energy=-9.312227D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170285 -1.649901 2.092649 2 6 0 -1.891235 -0.319418 2.338102 3 6 0 -1.963197 0.632495 1.339568 4 6 0 -0.417351 0.042302 -0.018400 5 6 0 0.118746 -1.082230 0.578380 6 6 0 -0.619680 -2.238489 0.740847 7 1 0 -2.044883 -2.373073 2.876598 8 1 0 -1.292586 -0.088454 3.202331 9 1 0 0.975116 -0.945763 1.216052 10 1 0 -1.340591 -2.503084 -0.010304 11 1 0 -0.192574 -3.072055 1.266272 12 1 0 -2.928094 -1.895721 1.372027 13 1 0 -1.675608 1.645551 1.550153 14 1 0 -2.711063 0.527709 0.575589 15 1 0 -1.126928 -0.082033 -0.815296 16 1 0 0.163323 0.944156 -0.071023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381413 0.000000 3 C 2.412333 1.381443 0.000000 4 C 3.223796 2.802906 2.140572 0.000000 5 C 2.802663 2.778224 2.802531 1.381347 0.000000 6 C 2.139669 2.801948 3.225842 2.412343 1.381521 7 H 1.073908 2.128635 3.376769 4.106569 3.410186 8 H 2.107099 1.076391 2.106982 3.340096 3.140790 9 H 3.340327 3.141222 3.337640 2.106920 1.076392 10 H 2.416346 3.253709 3.470108 2.707661 2.120150 11 H 2.572307 3.407533 4.106601 3.376407 2.128266 12 H 1.074243 2.119696 2.706281 3.463098 3.251903 13 H 3.376243 2.128019 1.073935 2.571766 3.406588 14 H 2.708487 2.120423 1.074220 2.418586 3.255723 15 H 3.464528 3.253373 2.419367 1.074244 2.120007 16 H 4.105647 3.409063 2.570796 1.073915 2.128368 6 7 8 9 10 6 C 0.000000 7 H 2.571138 0.000000 8 H 3.336818 2.427249 0.000000 9 H 2.107210 3.730285 3.134128 0.000000 10 H 1.074222 2.974413 4.019175 3.048229 0.000000 11 H 1.073929 2.552013 3.722932 2.426343 1.808679 12 H 2.417572 1.808773 3.048133 4.020174 2.190866 13 H 4.105573 4.247960 2.425526 3.721945 4.445047 14 H 3.471750 3.762044 3.048198 4.021099 3.377451 15 H 2.707247 4.440900 4.021046 3.048113 2.560304 16 H 3.376604 4.956677 3.728377 2.426388 3.761503 11 12 13 14 15 11 H 0.000000 12 H 2.979599 0.000000 13 H 4.953361 3.760460 0.000000 14 H 4.447261 2.560162 1.808733 0.000000 15 H 3.761140 3.364230 2.980091 2.194500 0.000000 16 H 4.247937 4.438936 2.549869 2.975506 1.808799 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 -1.067199 1.207892 0.180451 2 6 0 -1.389028 0.003452 -0.414573 3 6 0 -1.073004 -1.204431 0.176641 4 6 0 1.067561 -1.207819 0.180635 5 6 0 1.389188 -0.003406 -0.414398 6 6 0 1.072464 1.204515 0.176543 7 1 0 -1.272163 2.127390 -0.335100 8 1 0 -1.566664 0.005436 -1.476203 9 1 0 1.567444 -0.005724 -1.475925 10 1 0 1.099449 1.280495 1.247734 11 1 0 1.279828 2.120871 -0.343665 12 1 0 -1.091412 1.278928 1.252068 13 1 0 -1.278707 -2.120554 -0.344647 14 1 0 -1.101651 -1.281210 1.247731 15 1 0 1.092844 -1.279796 1.252167 16 1 0 1.271140 -2.127050 -0.335952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354651 3.7594372 2.3810515 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 228.8470528565 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000020 0.000289 Ang= 0.03 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) = -231.602800487 A.U. after 9 cycles NFock= 9 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 0.000152729 -0.000019104 0.000004262 2 6 -0.000389539 0.000128973 0.000008454 3 6 0.000168568 0.000005221 0.000134646 4 6 0.000114203 0.000035789 0.000168913 5 6 0.000074002 -0.000080112 -0.000387801 6 6 -0.000023931 0.000042938 0.000116884 7 1 -0.000003474 0.000026078 0.000027925 8 1 0.000050620 -0.000054271 -0.000077493 9 1 -0.000103885 0.000012841 0.000057936 10 1 0.000053346 -0.000024909 -0.000044606 11 1 0.000005533 -0.000012088 -0.000020433 12 1 -0.000056592 -0.000025040 0.000066294 13 1 -0.000100843 0.000023709 0.000016030 14 1 0.000041341 -0.000046352 -0.000033981 15 1 -0.000037203 0.000024192 0.000033904 16 1 0.000055124 -0.000037865 -0.000070934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389539 RMS 0.000105093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115745 RMS 0.000046384 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 8 9 10 11 12 13 15 16 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.17762 0.00778 0.01392 0.01657 0.01844 Eigenvalues --- 0.01974 0.03581 0.04072 0.05235 0.06009 Eigenvalues --- 0.06273 0.06291 0.06422 0.06581 0.07311 Eigenvalues --- 0.07847 0.08097 0.08240 0.08275 0.08678 Eigenvalues --- 0.09711 0.10115 0.14965 0.14988 0.15886 Eigenvalues --- 0.15897 0.19238 0.24515 0.34415 0.34428 Eigenvalues --- 0.34428 0.34434 0.34435 0.34435 0.34490 Eigenvalues --- 0.34559 0.34594 0.36380 0.38511 0.40666 Eigenvalues --- 0.40711 0.538671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.60722 -0.58226 0.18889 0.18830 -0.15375 R1 D42 A25 D4 A1 1 -0.15265 0.11582 -0.11297 -0.11144 -0.10995 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05257 -0.15265 -0.00004 -0.17762 2 R2 -0.58413 0.60722 -0.00005 0.00778 3 R3 0.00411 0.00339 0.00000 0.01392 4 R4 0.00301 0.00022 0.00002 0.01657 5 R5 -0.05277 0.18830 0.00003 0.01844 6 R6 0.00001 -0.01369 0.00000 0.01974 7 R7 0.58452 -0.58226 -0.00009 0.03581 8 R8 -0.00408 0.00771 0.00000 0.04072 9 R9 -0.00298 0.00443 0.00000 0.05235 10 R10 -0.05254 0.18889 -0.00002 0.06009 11 R11 -0.00299 0.00408 0.00000 0.06273 12 R12 -0.00409 0.00779 -0.00001 0.06291 13 R13 0.05283 -0.15375 0.00000 0.06422 14 R14 0.00001 -0.01430 -0.00001 0.06581 15 R15 0.00301 0.00010 -0.00003 0.07311 16 R16 0.00410 0.00354 0.00001 0.07847 17 A1 0.10948 -0.10995 0.00003 0.08097 18 A2 -0.04379 0.04179 0.00006 0.08240 19 A3 -0.01445 0.02628 0.00000 0.08275 20 A4 0.04123 0.00684 0.00000 0.08678 21 A5 0.00140 -0.04715 -0.00002 0.09711 22 A6 -0.02097 0.00901 0.00001 0.10115 23 A7 0.00081 0.04148 0.00003 0.14965 24 A8 -0.00708 -0.02195 0.00001 0.14988 25 A9 0.00631 -0.01588 0.00021 0.15886 26 A10 -0.11098 0.09075 -0.00013 0.15897 27 A11 0.04394 -0.04410 0.00001 0.19238 28 A12 0.01434 0.00097 0.00027 0.24515 29 A13 -0.04191 -0.01347 0.00000 0.34415 30 A14 0.00088 0.02544 0.00000 0.34428 31 A15 0.02093 -0.00923 0.00000 0.34428 32 A16 -0.10974 0.09248 0.00000 0.34434 33 A17 -0.00109 0.02332 0.00000 0.34435 34 A18 -0.04126 -0.00889 0.00000 0.34435 35 A19 0.01447 -0.00013 -0.00001 0.34490 36 A20 0.04368 -0.04371 0.00000 0.34559 37 A21 0.02095 -0.01077 0.00000 0.34594 38 A22 -0.00074 0.04186 -0.00014 0.36380 39 A23 0.00708 -0.01638 0.00000 0.38511 40 A24 -0.00630 -0.02169 0.00009 0.40666 41 A25 0.11074 -0.11297 0.00004 0.40711 42 A26 -0.00059 -0.04244 -0.00006 0.53867 43 A27 0.04189 0.00187 0.000001000.00000 44 A28 -0.01429 0.02562 0.000001000.00000 45 A29 -0.04411 0.04305 0.000001000.00000 46 A30 -0.02093 0.01038 0.000001000.00000 47 D1 0.05665 -0.05537 0.000001000.00000 48 D2 0.05526 -0.06249 0.000001000.00000 49 D3 0.16420 -0.10432 0.000001000.00000 50 D4 0.16281 -0.11144 0.000001000.00000 51 D5 -0.00547 0.05748 0.000001000.00000 52 D6 -0.00686 0.05036 0.000001000.00000 53 D7 -0.00007 0.00359 0.000001000.00000 54 D8 -0.00327 0.00777 0.000001000.00000 55 D9 0.01334 0.00660 0.000001000.00000 56 D10 -0.01279 -0.00154 0.000001000.00000 57 D11 -0.01599 0.00265 0.000001000.00000 58 D12 0.00062 0.00148 0.000001000.00000 59 D13 0.00345 -0.00087 0.000001000.00000 60 D14 0.00024 0.00331 0.000001000.00000 61 D15 0.01685 0.00215 0.000001000.00000 62 D16 0.05477 -0.04906 0.000001000.00000 63 D17 0.16394 -0.07504 0.000001000.00000 64 D18 -0.00575 0.03572 0.000001000.00000 65 D19 0.05345 -0.04316 0.000001000.00000 66 D20 0.16262 -0.06914 0.000001000.00000 67 D21 -0.00707 0.04162 0.000001000.00000 68 D22 0.00007 0.00228 0.000001000.00000 69 D23 -0.00352 0.02434 0.000001000.00000 70 D24 0.01275 0.01751 0.000001000.00000 71 D25 -0.01327 -0.01589 0.000001000.00000 72 D26 -0.01686 0.00617 0.000001000.00000 73 D27 -0.00059 -0.00066 0.000001000.00000 74 D28 0.00336 -0.02119 0.000001000.00000 75 D29 -0.00023 0.00087 0.000001000.00000 76 D30 0.01604 -0.00597 0.000001000.00000 77 D31 -0.05615 0.04908 0.000001000.00000 78 D32 -0.05500 0.04271 0.000001000.00000 79 D33 0.00587 -0.03378 0.000001000.00000 80 D34 0.00703 -0.04016 0.000001000.00000 81 D35 -0.16384 0.08223 0.000001000.00000 82 D36 -0.16268 0.07585 0.000001000.00000 83 D37 -0.05525 0.05175 0.000001000.00000 84 D38 0.00537 -0.05760 0.000001000.00000 85 D39 -0.16429 0.10836 0.000001000.00000 86 D40 -0.05370 0.05921 0.000001000.00000 87 D41 0.00692 -0.05014 0.000001000.00000 88 D42 -0.16273 0.11582 0.000001000.00000 RFO step: Lambda0=7.388928483D-09 Lambda=-1.47593470D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085674 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61049 0.00000 0.00000 0.00006 0.00006 2.61055 R2 4.04339 0.00009 0.00000 0.00043 0.00043 4.04381 R3 2.02939 0.00000 0.00000 0.00002 0.00002 2.02941 R4 2.03002 0.00000 0.00000 0.00003 0.00003 2.03006 R5 2.61055 -0.00007 0.00000 -0.00001 -0.00001 2.61054 R6 2.03408 -0.00005 0.00000 -0.00001 -0.00001 2.03408 R7 4.04509 0.00012 0.00000 0.00008 0.00008 4.04517 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.02998 0.00000 0.00000 0.00000 0.00000 2.02998 R10 2.61037 -0.00007 0.00000 -0.00009 -0.00009 2.61028 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02940 0.00000 0.00000 0.00000 0.00000 2.02941 R13 2.61070 0.00000 0.00000 0.00012 0.00012 2.61081 R14 2.03409 -0.00005 0.00000 -0.00001 -0.00001 2.03407 R15 2.02998 0.00000 0.00000 0.00002 0.00002 2.03001 R16 2.02943 0.00000 0.00000 0.00002 0.00002 2.02945 A1 1.80370 0.00001 0.00000 0.00019 0.00019 1.80390 A2 2.08895 -0.00002 0.00000 -0.00022 -0.00022 2.08873 A3 2.07383 0.00000 0.00000 0.00008 0.00008 2.07391 A4 1.76332 0.00005 0.00000 -0.00016 -0.00016 1.76316 A5 1.59527 0.00000 0.00000 0.00055 0.00055 1.59582 A6 2.00201 -0.00001 0.00000 -0.00014 -0.00014 2.00187 A7 2.12317 0.00011 0.00000 0.00039 0.00039 2.12356 A8 2.05067 -0.00007 0.00000 -0.00049 -0.00049 2.05018 A9 2.05044 -0.00006 0.00000 -0.00022 -0.00022 2.05022 A10 1.80385 0.00002 0.00000 0.00039 0.00039 1.80424 A11 2.08785 -0.00001 0.00000 -0.00004 -0.00004 2.08781 A12 2.07501 0.00000 0.00000 0.00001 0.00001 2.07502 A13 1.76307 0.00007 0.00000 0.00096 0.00096 1.76404 A14 1.59549 -0.00007 0.00000 -0.00116 -0.00116 1.59433 A15 2.00194 0.00000 0.00000 -0.00011 -0.00011 2.00183 A16 1.80354 0.00001 0.00000 0.00016 0.00016 1.80371 A17 1.59630 -0.00006 0.00000 -0.00081 -0.00081 1.59549 A18 1.76198 0.00008 0.00000 0.00082 0.00082 1.76280 A19 2.07444 0.00000 0.00000 -0.00018 -0.00018 2.07426 A20 2.08860 -0.00001 0.00000 0.00015 0.00015 2.08875 A21 2.00204 0.00000 0.00000 -0.00009 -0.00009 2.00195 A22 2.12317 0.00011 0.00000 0.00043 0.00043 2.12360 A23 2.05048 -0.00006 0.00000 -0.00029 -0.00029 2.05019 A24 2.05069 -0.00007 0.00000 -0.00050 -0.00050 2.05019 A25 1.80433 0.00001 0.00000 0.00020 0.00020 1.80453 A26 1.59399 0.00002 0.00000 0.00054 0.00054 1.59452 A27 1.76463 0.00003 0.00000 -0.00017 -0.00017 1.76446 A28 2.07444 0.00000 0.00000 0.00029 0.00029 2.07473 A29 2.08816 -0.00002 0.00000 -0.00042 -0.00042 2.08773 A30 2.00185 -0.00001 0.00000 -0.00012 -0.00012 2.00173 D1 1.13391 -0.00010 0.00000 -0.00040 -0.00040 1.13351 D2 -1.63651 -0.00002 0.00000 0.00061 0.00061 -1.63590 D3 3.07468 -0.00004 0.00000 -0.00056 -0.00056 3.07412 D4 0.30427 0.00004 0.00000 0.00044 0.00044 0.30471 D5 -0.59679 -0.00011 0.00000 -0.00119 -0.00119 -0.59799 D6 2.91597 -0.00003 0.00000 -0.00019 -0.00019 2.91579 D7 -0.00432 0.00001 0.00000 -0.00094 -0.00094 -0.00525 D8 -2.10072 0.00001 0.00000 -0.00142 -0.00142 -2.10214 D9 2.16665 0.00001 0.00000 -0.00140 -0.00140 2.16526 D10 -2.17536 0.00002 0.00000 -0.00070 -0.00070 -2.17606 D11 2.01142 0.00001 0.00000 -0.00119 -0.00119 2.01023 D12 -0.00439 0.00001 0.00000 -0.00116 -0.00116 -0.00555 D13 2.09172 0.00002 0.00000 -0.00067 -0.00067 2.09105 D14 -0.00469 0.00001 0.00000 -0.00115 -0.00115 -0.00584 D15 -2.02050 0.00001 0.00000 -0.00113 -0.00113 -2.02162 D16 -1.12975 0.00008 0.00000 0.00126 0.00126 -1.12850 D17 -3.06980 -0.00001 0.00000 -0.00020 -0.00020 -3.07000 D18 0.60169 0.00001 0.00000 0.00012 0.00012 0.60181 D19 1.64071 0.00000 0.00000 0.00020 0.00020 1.64091 D20 -0.29934 -0.00009 0.00000 -0.00126 -0.00126 -0.30060 D21 -2.91103 -0.00007 0.00000 -0.00094 -0.00094 -2.91197 D22 -0.00415 0.00001 0.00000 -0.00100 -0.00100 -0.00515 D23 2.09278 0.00000 0.00000 -0.00139 -0.00139 2.09139 D24 -2.17418 -0.00001 0.00000 -0.00157 -0.00157 -2.17576 D25 2.16563 0.00004 0.00000 -0.00048 -0.00048 2.16515 D26 -2.02062 0.00002 0.00000 -0.00087 -0.00087 -2.02149 D27 -0.00440 0.00001 0.00000 -0.00105 -0.00105 -0.00545 D28 -2.10150 0.00003 0.00000 -0.00074 -0.00074 -2.10224 D29 -0.00456 0.00001 0.00000 -0.00114 -0.00114 -0.00570 D30 2.01166 0.00001 0.00000 -0.00132 -0.00132 2.01034 D31 1.13340 -0.00009 0.00000 -0.00015 -0.00016 1.13324 D32 -1.63725 -0.00001 0.00000 0.00104 0.00104 -1.63621 D33 -0.59864 -0.00002 0.00000 0.00077 0.00077 -0.59787 D34 2.91389 0.00006 0.00000 0.00197 0.00197 2.91586 D35 3.07223 0.00001 0.00000 0.00105 0.00105 3.07328 D36 0.30158 0.00009 0.00000 0.00225 0.00225 0.30383 D37 -1.12957 0.00007 0.00000 0.00110 0.00110 -1.12847 D38 0.60019 0.00010 0.00000 0.00195 0.00195 0.60214 D39 -3.07204 0.00004 0.00000 0.00138 0.00138 -3.07067 D40 1.64104 -0.00001 0.00000 -0.00006 -0.00006 1.64098 D41 -2.91239 0.00002 0.00000 0.00079 0.00079 -2.91159 D42 -0.30144 -0.00004 0.00000 0.00022 0.00022 -0.30122 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003015 0.001800 NO RMS Displacement 0.000857 0.001200 YES Predicted change in Energy=-7.343255D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170666 -1.649941 2.092289 2 6 0 -1.891781 -0.319466 2.338144 3 6 0 -1.962698 0.632944 1.340017 4 6 0 -0.417529 0.042386 -0.018626 5 6 0 0.118731 -1.082215 0.577772 6 6 0 -0.619373 -2.238650 0.740971 7 1 0 -2.045399 -2.373119 2.876265 8 1 0 -1.293051 -0.089204 3.202499 9 1 0 0.974838 -0.945466 1.215727 10 1 0 -1.339623 -2.504680 -0.010326 11 1 0 -0.191773 -3.071385 1.267335 12 1 0 -2.928630 -1.895723 1.371790 13 1 0 -1.675350 1.645890 1.551460 14 1 0 -2.709930 0.528696 0.575342 15 1 0 -1.128175 -0.082001 -0.814560 16 1 0 0.163520 0.943924 -0.072556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381443 0.000000 3 C 2.412618 1.381438 0.000000 4 C 3.223883 2.803342 2.140612 0.000000 5 C 2.803108 2.779003 2.802702 1.381302 0.000000 6 C 2.139894 2.802366 3.226365 2.412645 1.381584 7 H 1.073917 2.128536 3.376880 4.106705 3.410713 8 H 2.106816 1.076386 2.106838 3.340585 3.141400 9 H 3.340485 3.141529 3.337057 2.106695 1.076385 10 H 2.417064 3.255050 3.472223 2.708850 2.120392 11 H 2.572366 3.407304 4.106521 3.376423 2.128075 12 H 1.074261 2.119784 2.707063 3.463402 3.252487 13 H 3.376438 2.127989 1.073935 2.572647 3.407251 14 H 2.708946 2.120428 1.074221 2.417519 3.255206 15 H 3.463379 3.252542 2.418632 1.074244 2.119857 16 H 4.106471 3.410556 2.571551 1.073917 2.128420 6 7 8 9 10 6 C 0.000000 7 H 2.571209 0.000000 8 H 3.336627 2.426669 0.000000 9 H 2.106948 3.730606 3.134290 0.000000 10 H 1.074234 2.974531 4.019818 3.048128 0.000000 11 H 1.073940 2.551894 3.721703 2.425526 1.808627 12 H 2.418305 1.808715 3.047970 4.020499 2.192262 13 H 4.106292 4.247880 2.425415 3.721739 4.447372 14 H 3.472184 3.762497 3.048164 4.020045 3.379662 15 H 2.707341 4.439901 4.020448 3.048000 2.561421 16 H 3.376911 4.957585 3.730273 2.426459 3.762470 11 12 13 14 15 11 H 0.000000 12 H 2.980516 0.000000 13 H 4.953222 3.761119 0.000000 14 H 4.447533 2.561243 1.808670 0.000000 15 H 3.761323 3.363236 2.980447 2.192425 0.000000 16 H 4.247852 4.439721 2.551789 2.974710 1.808748 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 -1.066887 1.208218 0.180855 2 6 0 -1.389468 0.003956 -0.414192 3 6 0 -1.073388 -1.204387 0.176039 4 6 0 1.067215 -1.208190 0.180897 5 6 0 1.389523 -0.004001 -0.414114 6 6 0 1.072999 1.204442 0.176013 7 1 0 -1.271738 2.127747 -0.334704 8 1 0 -1.567001 0.006575 -1.475833 9 1 0 1.567261 -0.006635 -1.475721 10 1 0 1.101043 1.281780 1.247093 11 1 0 1.280122 2.120151 -0.345451 12 1 0 -1.091211 1.279390 1.252479 13 1 0 -1.280071 -2.120111 -0.345563 14 1 0 -1.101236 -1.281827 1.247103 15 1 0 1.091182 -1.279617 1.252496 16 1 0 1.271684 -2.127679 -0.334884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350097 3.7587205 2.3803998 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 228.8334912154 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000023 0.000147 Ang= 0.02 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) = -231.602801332 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 0.000128142 -0.000042129 -0.000053741 2 6 -0.000188909 0.000111144 -0.000014499 3 6 0.000054426 -0.000022610 0.000109993 4 6 0.000087678 -0.000027225 0.000059411 5 6 0.000034980 -0.000030201 -0.000194720 6 6 -0.000069933 0.000045802 0.000124872 7 1 -0.000004104 0.000024958 0.000022953 8 1 0.000023229 -0.000018272 -0.000044847 9 1 -0.000051368 0.000014228 0.000022650 10 1 0.000019467 0.000012968 -0.000016956 11 1 0.000001117 -0.000023521 -0.000039545 12 1 -0.000020617 -0.000026942 0.000035221 13 1 -0.000051587 0.000015083 -0.000003682 14 1 0.000001683 -0.000030946 0.000009353 15 1 0.000007572 0.000019170 -0.000008182 16 1 0.000028224 -0.000021505 -0.000008283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194720 RMS 0.000060899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102664 RMS 0.000025468 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 8 9 10 11 12 13 15 16 17 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.17660 0.00827 0.01390 0.01648 0.01949 Eigenvalues --- 0.02013 0.03141 0.04070 0.05225 0.05926 Eigenvalues --- 0.06240 0.06275 0.06422 0.06580 0.07248 Eigenvalues --- 0.07839 0.07907 0.08159 0.08276 0.08679 Eigenvalues --- 0.09701 0.10121 0.12770 0.14974 0.14992 Eigenvalues --- 0.15894 0.19240 0.22996 0.34415 0.34428 Eigenvalues --- 0.34428 0.34433 0.34435 0.34435 0.34488 Eigenvalues --- 0.34566 0.34594 0.35956 0.38512 0.40397 Eigenvalues --- 0.40708 0.539281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.59669 -0.59046 0.19214 0.19128 -0.15277 R1 A25 A1 D4 D42 1 -0.15150 -0.11546 -0.11242 -0.11098 0.11082 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05255 -0.15150 -0.00012 -0.17660 2 R2 -0.58425 0.59669 -0.00003 0.00827 3 R3 0.00411 0.00339 0.00000 0.01390 4 R4 0.00300 -0.00015 -0.00001 0.01648 5 R5 -0.05279 0.19128 -0.00004 0.01949 6 R6 0.00001 -0.01321 -0.00004 0.02013 7 R7 0.58446 -0.59046 0.00003 0.03141 8 R8 -0.00409 0.00795 0.00000 0.04070 9 R9 -0.00299 0.00460 0.00000 0.05225 10 R10 -0.05253 0.19214 0.00002 0.05926 11 R11 -0.00299 0.00406 0.00001 0.06240 12 R12 -0.00410 0.00812 0.00000 0.06275 13 R13 0.05282 -0.15277 0.00000 0.06422 14 R14 0.00000 -0.01386 0.00000 0.06580 15 R15 0.00300 -0.00012 -0.00002 0.07248 16 R16 0.00410 0.00349 -0.00001 0.07839 17 A1 0.10955 -0.11242 0.00004 0.07907 18 A2 -0.04382 0.04486 0.00000 0.08159 19 A3 -0.01449 0.02469 0.00000 0.08276 20 A4 0.04128 0.00877 0.00000 0.08679 21 A5 0.00130 -0.05070 -0.00001 0.09701 22 A6 -0.02099 0.00956 0.00000 0.10121 23 A7 0.00085 0.03646 0.00013 0.12770 24 A8 -0.00708 -0.01687 0.00000 0.14974 25 A9 0.00626 -0.01352 0.00000 0.14992 26 A10 -0.11093 0.08653 0.00000 0.15894 27 A11 0.04403 -0.04422 0.00000 0.19240 28 A12 0.01431 0.00275 0.00009 0.22996 29 A13 -0.04192 -0.02831 0.00000 0.34415 30 A14 0.00084 0.04071 0.00000 0.34428 31 A15 0.02092 -0.00848 0.00000 0.34428 32 A16 -0.10968 0.09041 0.00000 0.34433 33 A17 -0.00114 0.03509 0.00000 0.34435 34 A18 -0.04127 -0.02169 0.00000 0.34435 35 A19 0.01442 0.00316 -0.00001 0.34488 36 A20 0.04377 -0.04562 0.00000 0.34566 37 A21 0.02095 -0.01011 0.00000 0.34594 38 A22 -0.00082 0.03653 -0.00006 0.35956 39 A23 0.00709 -0.01389 0.00000 0.38512 40 A24 -0.00625 -0.01600 -0.00006 0.40397 41 A25 0.11081 -0.11546 0.00001 0.40708 42 A26 -0.00070 -0.04546 -0.00005 0.53928 43 A27 0.04194 0.00315 0.000001000.00000 44 A28 -0.01437 0.02209 0.000001000.00000 45 A29 -0.04410 0.04820 0.000001000.00000 46 A30 -0.02096 0.01074 0.000001000.00000 47 D1 0.05648 -0.04922 0.000001000.00000 48 D2 0.05515 -0.06418 0.000001000.00000 49 D3 0.16408 -0.09601 0.000001000.00000 50 D4 0.16275 -0.11098 0.000001000.00000 51 D5 -0.00558 0.06988 0.000001000.00000 52 D6 -0.00691 0.05492 0.000001000.00000 53 D7 -0.00011 0.01133 0.000001000.00000 54 D8 -0.00331 0.02061 0.000001000.00000 55 D9 0.01333 0.01960 0.000001000.00000 56 D10 -0.01282 0.00298 0.000001000.00000 57 D11 -0.01602 0.01226 0.000001000.00000 58 D12 0.00062 0.01125 0.000001000.00000 59 D13 0.00344 0.00366 0.000001000.00000 60 D14 0.00024 0.01294 0.000001000.00000 61 D15 0.01687 0.01193 0.000001000.00000 62 D16 0.05486 -0.06214 0.000001000.00000 63 D17 0.16400 -0.06662 0.000001000.00000 64 D18 -0.00567 0.03884 0.000001000.00000 65 D19 0.05348 -0.04785 0.000001000.00000 66 D20 0.16263 -0.05234 0.000001000.00000 67 D21 -0.00705 0.05312 0.000001000.00000 68 D22 0.00011 0.01036 0.000001000.00000 69 D23 -0.00343 0.03880 0.000001000.00000 70 D24 0.01284 0.03379 0.000001000.00000 71 D25 -0.01333 -0.01577 0.000001000.00000 72 D26 -0.01688 0.01267 0.000001000.00000 73 D27 -0.00060 0.00766 0.000001000.00000 74 D28 0.00331 -0.01856 0.000001000.00000 75 D29 -0.00023 0.00988 0.000001000.00000 76 D30 0.01604 0.00487 0.000001000.00000 77 D31 -0.05622 0.05310 0.000001000.00000 78 D32 -0.05501 0.03691 0.000001000.00000 79 D33 0.00580 -0.04355 0.000001000.00000 80 D34 0.00700 -0.05974 0.000001000.00000 81 D35 -0.16390 0.06797 0.000001000.00000 82 D36 -0.16269 0.05178 0.000001000.00000 83 D37 -0.05511 0.03996 0.000001000.00000 84 D38 0.00547 -0.07571 0.000001000.00000 85 D39 -0.16418 0.09420 0.000001000.00000 86 D40 -0.05361 0.05658 0.000001000.00000 87 D41 0.00697 -0.05909 0.000001000.00000 88 D42 -0.16268 0.11082 0.000001000.00000 RFO step: Lambda0=7.563796493D-08 Lambda=-5.43074778D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061124 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00001 0.00000 -0.00003 -0.00003 2.61052 R2 4.04381 -0.00002 0.00000 0.00013 0.00013 4.04394 R3 2.02941 0.00000 0.00000 0.00001 0.00001 2.02941 R4 2.03006 0.00000 0.00000 -0.00001 -0.00001 2.03005 R5 2.61054 -0.00008 0.00000 0.00001 0.00001 2.61054 R6 2.03408 -0.00003 0.00000 -0.00001 -0.00001 2.03407 R7 4.04517 0.00010 0.00000 -0.00042 -0.00042 4.04476 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.02998 0.00000 0.00000 0.00000 0.00000 2.02998 R10 2.61028 -0.00007 0.00000 0.00007 0.00007 2.61035 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.02941 0.00000 0.00000 0.00000 0.00000 2.02941 R13 2.61081 0.00000 0.00000 -0.00009 -0.00009 2.61072 R14 2.03407 -0.00003 0.00000 0.00000 0.00000 2.03407 R15 2.03001 0.00000 0.00000 0.00000 0.00000 2.03000 R16 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 A1 1.80390 0.00002 0.00000 0.00010 0.00010 1.80400 A2 2.08873 -0.00001 0.00000 -0.00015 -0.00015 2.08858 A3 2.07391 0.00000 0.00000 0.00015 0.00015 2.07405 A4 1.76316 0.00002 0.00000 0.00004 0.00004 1.76319 A5 1.59582 0.00000 0.00000 -0.00006 -0.00006 1.59575 A6 2.00187 0.00000 0.00000 -0.00003 -0.00003 2.00184 A7 2.12356 0.00004 0.00000 0.00002 0.00002 2.12359 A8 2.05018 -0.00002 0.00000 -0.00006 -0.00006 2.05012 A9 2.05022 -0.00003 0.00000 -0.00005 -0.00005 2.05017 A10 1.80424 0.00000 0.00000 0.00009 0.00009 1.80433 A11 2.08781 0.00000 0.00000 0.00013 0.00013 2.08794 A12 2.07502 -0.00001 0.00000 -0.00028 -0.00028 2.07474 A13 1.76404 0.00003 0.00000 0.00030 0.00030 1.76433 A14 1.59433 -0.00001 0.00000 0.00000 0.00000 1.59433 A15 2.00183 0.00000 0.00000 -0.00006 -0.00006 2.00176 A16 1.80371 0.00000 0.00000 0.00018 0.00018 1.80388 A17 1.59549 -0.00001 0.00000 -0.00019 -0.00019 1.59530 A18 1.76280 0.00004 0.00000 0.00049 0.00049 1.76329 A19 2.07426 0.00000 0.00000 -0.00011 -0.00011 2.07414 A20 2.08875 -0.00001 0.00000 -0.00005 -0.00005 2.08870 A21 2.00195 0.00000 0.00000 -0.00009 -0.00009 2.00186 A22 2.12360 0.00004 0.00000 0.00002 0.00002 2.12362 A23 2.05019 -0.00003 0.00000 -0.00004 -0.00004 2.05015 A24 2.05019 -0.00003 0.00000 -0.00010 -0.00010 2.05010 A25 1.80453 0.00001 0.00000 -0.00003 -0.00003 1.80450 A26 1.59452 0.00000 0.00000 0.00016 0.00016 1.59468 A27 1.76446 0.00002 0.00000 -0.00016 -0.00016 1.76430 A28 2.07473 0.00000 0.00000 0.00001 0.00001 2.07474 A29 2.08773 -0.00001 0.00000 0.00001 0.00001 2.08774 A30 2.00173 0.00000 0.00000 0.00001 0.00001 2.00173 D1 1.13351 -0.00004 0.00000 -0.00068 -0.00068 1.13284 D2 -1.63590 0.00000 0.00000 -0.00041 -0.00041 -1.63630 D3 3.07412 -0.00001 0.00000 -0.00063 -0.00063 3.07349 D4 0.30471 0.00003 0.00000 -0.00036 -0.00036 0.30435 D5 -0.59799 -0.00005 0.00000 -0.00071 -0.00071 -0.59869 D6 2.91579 -0.00001 0.00000 -0.00044 -0.00044 2.91535 D7 -0.00525 0.00002 0.00000 0.00095 0.00095 -0.00430 D8 -2.10214 0.00002 0.00000 0.00090 0.00090 -2.10124 D9 2.16526 0.00002 0.00000 0.00088 0.00088 2.16614 D10 -2.17606 0.00002 0.00000 0.00106 0.00106 -2.17500 D11 2.01023 0.00002 0.00000 0.00101 0.00101 2.01124 D12 -0.00555 0.00002 0.00000 0.00099 0.00099 -0.00456 D13 2.09105 0.00002 0.00000 0.00110 0.00110 2.09216 D14 -0.00584 0.00002 0.00000 0.00105 0.00105 -0.00479 D15 -2.02162 0.00002 0.00000 0.00103 0.00103 -2.02059 D16 -1.12850 0.00004 0.00000 -0.00026 -0.00026 -1.12875 D17 -3.07000 0.00000 0.00000 -0.00075 -0.00075 -3.07075 D18 0.60181 0.00002 0.00000 -0.00029 -0.00029 0.60152 D19 1.64091 0.00000 0.00000 -0.00053 -0.00053 1.64038 D20 -0.30060 -0.00004 0.00000 -0.00102 -0.00102 -0.30162 D21 -2.91197 -0.00002 0.00000 -0.00057 -0.00057 -2.91254 D22 -0.00515 0.00002 0.00000 0.00093 0.00093 -0.00422 D23 2.09139 0.00001 0.00000 0.00079 0.00079 2.09218 D24 -2.17576 0.00001 0.00000 0.00071 0.00071 -2.17504 D25 2.16515 0.00002 0.00000 0.00123 0.00123 2.16639 D26 -2.02149 0.00002 0.00000 0.00109 0.00109 -2.02040 D27 -0.00545 0.00002 0.00000 0.00101 0.00101 -0.00444 D28 -2.10224 0.00003 0.00000 0.00120 0.00120 -2.10104 D29 -0.00570 0.00002 0.00000 0.00106 0.00106 -0.00464 D30 2.01034 0.00002 0.00000 0.00099 0.00099 2.01132 D31 1.13324 -0.00005 0.00000 -0.00058 -0.00058 1.13266 D32 -1.63621 -0.00001 0.00000 -0.00022 -0.00022 -1.63643 D33 -0.59787 -0.00003 0.00000 -0.00042 -0.00042 -0.59830 D34 2.91586 0.00001 0.00000 -0.00006 -0.00006 2.91580 D35 3.07328 -0.00001 0.00000 0.00013 0.00013 3.07341 D36 0.30383 0.00003 0.00000 0.00049 0.00049 0.30432 D37 -1.12847 0.00003 0.00000 -0.00026 -0.00026 -1.12872 D38 0.60214 0.00004 0.00000 -0.00008 -0.00008 0.60206 D39 -3.07067 0.00000 0.00000 -0.00003 -0.00003 -3.07070 D40 1.64098 -0.00001 0.00000 -0.00060 -0.00060 1.64038 D41 -2.91159 0.00000 0.00000 -0.00043 -0.00043 -2.91203 D42 -0.30122 -0.00004 0.00000 -0.00038 -0.00038 -0.30160 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001939 0.001800 NO RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-2.337382D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170438 -1.649921 2.092645 2 6 0 -1.891851 -0.319329 2.338120 3 6 0 -1.962815 0.632780 1.339706 4 6 0 -0.417201 0.042639 -0.018267 5 6 0 0.118733 -1.082374 0.577728 6 6 0 -0.619693 -2.238594 0.740574 7 1 0 -2.044528 -2.372801 2.876798 8 1 0 -1.293064 -0.088762 3.202349 9 1 0 0.974709 -0.946045 1.215944 10 1 0 -1.340128 -2.504113 -0.010722 11 1 0 -0.192314 -3.071654 1.266602 12 1 0 -2.928690 -1.896221 1.372635 13 1 0 -1.676376 1.646026 1.550952 14 1 0 -2.709843 0.527772 0.574936 15 1 0 -1.127623 -0.081356 -0.814460 16 1 0 0.164231 0.943945 -0.071995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381428 0.000000 3 C 2.412623 1.381441 0.000000 4 C 3.224058 2.803243 2.140392 0.000000 5 C 2.803103 2.779149 2.802714 1.381336 0.000000 6 C 2.139963 2.802520 3.226101 2.412648 1.381534 7 H 1.073920 2.128434 3.376811 4.106574 3.410370 8 H 2.106762 1.076382 2.106806 3.340175 3.141508 9 H 3.340059 3.141531 3.337222 2.106700 1.076383 10 H 2.417274 3.254956 3.471527 2.708838 2.120352 11 H 2.572284 3.407620 4.106441 3.376431 2.128035 12 H 1.074256 2.119855 2.707369 3.464299 3.252847 13 H 3.376506 2.128070 1.073936 2.572706 3.407895 14 H 2.708643 2.120261 1.074221 2.417323 3.254754 15 H 3.463974 3.252604 2.418257 1.074243 2.119817 16 H 4.106639 3.410570 2.571779 1.073919 2.128422 6 7 8 9 10 6 C 0.000000 7 H 2.571307 0.000000 8 H 3.336996 2.426420 0.000000 9 H 2.106840 3.729592 3.134251 0.000000 10 H 1.074232 2.975096 4.019946 3.048075 0.000000 11 H 1.073940 2.551828 3.722420 2.425433 1.808629 12 H 2.418303 1.808695 3.047956 4.020436 2.192428 13 H 4.106527 4.247866 2.425598 3.722809 4.446970 14 H 3.471159 3.762252 3.048061 4.019819 3.378083 15 H 2.707360 4.440362 4.020221 3.047954 2.561426 16 H 3.376886 4.957298 3.729815 2.426462 3.762441 11 12 13 14 15 11 H 0.000000 12 H 2.980041 0.000000 13 H 4.953766 3.761329 0.000000 14 H 4.446597 2.561242 1.808633 0.000000 15 H 3.761316 3.364664 2.979958 2.192003 0.000000 16 H 4.247823 4.440682 2.552393 2.975235 1.808696 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 -1.067412 1.207911 0.180415 2 6 0 -1.389553 0.003300 -0.414128 3 6 0 -1.072774 -1.204703 0.176430 4 6 0 1.067612 -1.207917 0.180405 5 6 0 1.389588 -0.003336 -0.414075 6 6 0 1.072545 1.204723 0.176445 7 1 0 -1.272349 2.127060 -0.335793 8 1 0 -1.567065 0.005479 -1.475771 9 1 0 1.567167 -0.005451 -1.475706 10 1 0 1.100300 1.281644 1.247560 11 1 0 1.279456 2.120712 -0.344610 12 1 0 -1.092123 1.279782 1.251978 13 1 0 -1.279734 -2.120791 -0.344424 14 1 0 -1.100160 -1.281443 1.247556 15 1 0 1.091838 -1.279764 1.251969 16 1 0 1.272636 -2.127097 -0.335710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350905 3.7587302 2.3803771 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 228.8343593641 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000005 -0.000191 Ang= 0.02 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) = -231.602801730 A.U. after 9 cycles NFock= 9 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 0.000103615 -0.000032490 -0.000025721 2 6 -0.000139441 0.000077566 0.000000690 3 6 0.000028377 -0.000017641 0.000064308 4 6 0.000052667 -0.000021138 0.000034080 5 6 0.000031126 -0.000022646 -0.000139823 6 6 -0.000042860 0.000027143 0.000104414 7 1 -0.000010636 0.000019646 0.000020247 8 1 0.000016717 -0.000013139 -0.000033739 9 1 -0.000035981 0.000013191 0.000011271 10 1 0.000010601 0.000014730 -0.000012732 11 1 -0.000001681 -0.000023699 -0.000036819 12 1 -0.000011093 -0.000021386 0.000021462 13 1 -0.000024658 0.000006784 -0.000005392 14 1 -0.000009907 -0.000013104 0.000007515 15 1 0.000013751 0.000019459 -0.000019297 16 1 0.000019402 -0.000013277 0.000009535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139823 RMS 0.000043827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072621 RMS 0.000018152 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 8 9 10 11 12 13 15 16 17 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.17325 0.00306 0.01389 0.01443 0.01642 Eigenvalues --- 0.01981 0.03725 0.04070 0.05215 0.05835 Eigenvalues --- 0.06196 0.06277 0.06422 0.06584 0.07142 Eigenvalues --- 0.07655 0.07846 0.08146 0.08276 0.08679 Eigenvalues --- 0.09682 0.10121 0.11115 0.14970 0.14989 Eigenvalues --- 0.15893 0.19239 0.22511 0.34415 0.34428 Eigenvalues --- 0.34428 0.34433 0.34435 0.34436 0.34487 Eigenvalues --- 0.34576 0.34594 0.35801 0.38512 0.40279 Eigenvalues --- 0.40708 0.540361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.59266 -0.59247 0.19357 0.19324 -0.15162 R1 A25 A1 D42 D4 1 -0.15097 -0.11746 -0.11631 0.11517 -0.10435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05255 -0.15097 -0.00008 -0.17325 2 R2 -0.58431 0.59266 0.00006 0.00306 3 R3 0.00410 0.00332 0.00000 0.01389 4 R4 0.00300 -0.00037 0.00004 0.01443 5 R5 -0.05279 0.19324 -0.00001 0.01642 6 R6 0.00001 -0.01331 0.00000 0.01981 7 R7 0.58440 -0.59247 0.00000 0.03725 8 R8 -0.00409 0.00818 0.00000 0.04070 9 R9 -0.00299 0.00443 0.00000 0.05215 10 R10 -0.05254 0.19357 0.00001 0.05835 11 R11 -0.00300 0.00398 0.00000 0.06196 12 R12 -0.00410 0.00826 0.00000 0.06277 13 R13 0.05280 -0.15162 0.00000 0.06422 14 R14 0.00000 -0.01399 0.00000 0.06584 15 R15 0.00300 -0.00041 -0.00003 0.07142 16 R16 0.00410 0.00351 -0.00004 0.07655 17 A1 0.10959 -0.11631 0.00000 0.07846 18 A2 -0.04382 0.04921 0.00000 0.08146 19 A3 -0.01450 0.02185 0.00000 0.08276 20 A4 0.04128 0.00904 0.00000 0.08679 21 A5 0.00125 -0.05146 -0.00001 0.09682 22 A6 -0.02099 0.01017 0.00001 0.10121 23 A7 0.00078 0.03450 0.00009 0.11115 24 A8 -0.00705 -0.01382 0.00000 0.14970 25 A9 0.00628 -0.01213 0.00000 0.14989 26 A10 -0.11090 0.08321 0.00000 0.15893 27 A11 0.04409 -0.04575 0.00000 0.19239 28 A12 0.01431 0.00718 0.00006 0.22511 29 A13 -0.04192 -0.03964 0.00000 0.34415 30 A14 0.00079 0.04762 0.00000 0.34428 31 A15 0.02093 -0.00702 0.00000 0.34428 32 A16 -0.10964 0.08688 0.00000 0.34433 33 A17 -0.00120 0.04328 0.00000 0.34435 34 A18 -0.04126 -0.03524 0.00000 0.34436 35 A19 0.01445 0.00581 0.00000 0.34487 36 A20 0.04382 -0.04524 0.00000 0.34576 37 A21 0.02097 -0.00829 0.00000 0.34594 38 A22 -0.00077 0.03411 -0.00004 0.35801 39 A23 0.00705 -0.01233 0.00000 0.38512 40 A24 -0.00628 -0.01215 -0.00003 0.40279 41 A25 0.11085 -0.11746 0.00000 0.40708 42 A26 -0.00075 -0.04920 -0.00002 0.54036 43 A27 0.04194 0.00632 0.000001000.00000 44 A28 -0.01435 0.02025 0.000001000.00000 45 A29 -0.04410 0.05111 0.000001000.00000 46 A30 -0.02096 0.01078 0.000001000.00000 47 D1 0.05641 -0.03444 0.000001000.00000 48 D2 0.05511 -0.05724 0.000001000.00000 49 D3 0.16402 -0.08155 0.000001000.00000 50 D4 0.16272 -0.10435 0.000001000.00000 51 D5 -0.00564 0.08884 0.000001000.00000 52 D6 -0.00694 0.06605 0.000001000.00000 53 D7 -0.00007 -0.00177 0.000001000.00000 54 D8 -0.00329 0.01085 0.000001000.00000 55 D9 0.01335 0.01028 0.000001000.00000 56 D10 -0.01281 -0.01347 0.000001000.00000 57 D11 -0.01604 -0.00085 0.000001000.00000 58 D12 0.00061 -0.00142 0.000001000.00000 59 D13 0.00346 -0.01327 0.000001000.00000 60 D14 0.00023 -0.00065 0.000001000.00000 61 D15 0.01688 -0.00122 0.000001000.00000 62 D16 0.05492 -0.06436 0.000001000.00000 63 D17 0.16405 -0.05167 0.000001000.00000 64 D18 -0.00561 0.04426 0.000001000.00000 65 D19 0.05350 -0.04190 0.000001000.00000 66 D20 0.16264 -0.02922 0.000001000.00000 67 D21 -0.00702 0.06672 0.000001000.00000 68 D22 0.00007 -0.00233 0.000001000.00000 69 D23 -0.00344 0.03064 0.000001000.00000 70 D24 0.01284 0.02775 0.000001000.00000 71 D25 -0.01337 -0.03623 0.000001000.00000 72 D26 -0.01688 -0.00326 0.000001000.00000 73 D27 -0.00060 -0.00615 0.000001000.00000 74 D28 0.00328 -0.03730 0.000001000.00000 75 D29 -0.00023 -0.00433 0.000001000.00000 76 D30 0.01605 -0.00722 0.000001000.00000 77 D31 -0.05630 0.06625 0.000001000.00000 78 D32 -0.05505 0.04020 0.000001000.00000 79 D33 0.00572 -0.03888 0.000001000.00000 80 D34 0.00697 -0.06493 0.000001000.00000 81 D35 -0.16395 0.06195 0.000001000.00000 82 D36 -0.16270 0.03590 0.000001000.00000 83 D37 -0.05501 0.03885 0.000001000.00000 84 D38 0.00554 -0.08307 0.000001000.00000 85 D39 -0.16411 0.08916 0.000001000.00000 86 D40 -0.05356 0.06486 0.000001000.00000 87 D41 0.00699 -0.05706 0.000001000.00000 88 D42 -0.16266 0.11517 0.000001000.00000 RFO step: Lambda0=3.584149182D-08 Lambda=-1.38429772D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247468 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 0.00001 0.00000 -0.00001 -0.00001 2.61051 R2 4.04394 -0.00001 0.00000 -0.00006 -0.00006 4.04389 R3 2.02941 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R5 2.61054 -0.00004 0.00000 0.00010 0.00010 2.61065 R6 2.03407 -0.00002 0.00000 0.00000 0.00000 2.03407 R7 4.04476 0.00007 0.00000 -0.00105 -0.00105 4.04371 R8 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R9 2.02998 0.00000 0.00000 0.00009 0.00009 2.03007 R10 2.61035 -0.00004 0.00000 0.00024 0.00024 2.61059 R11 2.03002 0.00000 0.00000 0.00004 0.00004 2.03006 R12 2.02941 0.00000 0.00000 0.00002 0.00002 2.02943 R13 2.61072 0.00001 0.00000 -0.00016 -0.00016 2.61056 R14 2.03407 -0.00002 0.00000 0.00000 0.00000 2.03407 R15 2.03000 0.00000 0.00000 0.00001 0.00001 2.03001 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80400 0.00001 0.00000 0.00042 0.00042 1.80442 A2 2.08858 -0.00001 0.00000 -0.00042 -0.00042 2.08816 A3 2.07405 0.00000 0.00000 0.00032 0.00032 2.07438 A4 1.76319 0.00002 0.00000 0.00061 0.00061 1.76380 A5 1.59575 -0.00001 0.00000 -0.00059 -0.00059 1.59516 A6 2.00184 0.00000 0.00000 -0.00013 -0.00013 2.00171 A7 2.12359 0.00004 0.00000 -0.00003 -0.00003 2.12355 A8 2.05012 -0.00002 0.00000 -0.00011 -0.00011 2.05001 A9 2.05017 -0.00002 0.00000 -0.00012 -0.00012 2.05005 A10 1.80433 0.00000 0.00000 0.00016 0.00016 1.80448 A11 2.08794 -0.00001 0.00000 0.00023 0.00023 2.08817 A12 2.07474 0.00000 0.00000 -0.00056 -0.00056 2.07419 A13 1.76433 0.00002 0.00000 0.00007 0.00008 1.76441 A14 1.59433 0.00000 0.00000 0.00075 0.00075 1.59508 A15 2.00176 0.00000 0.00000 -0.00018 -0.00018 2.00158 A16 1.80388 0.00000 0.00000 0.00056 0.00056 1.80444 A17 1.59530 0.00000 0.00000 -0.00008 -0.00008 1.59522 A18 1.76329 0.00002 0.00000 0.00095 0.00096 1.76424 A19 2.07414 0.00000 0.00000 0.00001 0.00001 2.07416 A20 2.08870 -0.00001 0.00000 -0.00048 -0.00048 2.08822 A21 2.00186 0.00000 0.00000 -0.00027 -0.00027 2.00160 A22 2.12362 0.00004 0.00000 -0.00002 -0.00003 2.12360 A23 2.05015 -0.00002 0.00000 -0.00016 -0.00016 2.05000 A24 2.05010 -0.00002 0.00000 -0.00011 -0.00011 2.04998 A25 1.80450 0.00001 0.00000 -0.00004 -0.00005 1.80445 A26 1.59468 0.00000 0.00000 0.00030 0.00030 1.59498 A27 1.76430 0.00002 0.00000 -0.00029 -0.00029 1.76401 A28 2.07474 0.00000 0.00000 -0.00026 -0.00026 2.07448 A29 2.08774 0.00000 0.00000 0.00031 0.00031 2.08805 A30 2.00173 0.00000 0.00000 -0.00004 -0.00004 2.00169 D1 1.13284 -0.00003 0.00000 -0.00246 -0.00247 1.13037 D2 -1.63630 0.00000 0.00000 -0.00163 -0.00163 -1.63793 D3 3.07349 0.00000 0.00000 -0.00161 -0.00161 3.07188 D4 0.30435 0.00003 0.00000 -0.00078 -0.00078 0.30357 D5 -0.59869 -0.00003 0.00000 -0.00212 -0.00212 -0.60081 D6 2.91535 0.00000 0.00000 -0.00128 -0.00128 2.91407 D7 -0.00430 0.00001 0.00000 0.00393 0.00393 -0.00037 D8 -2.10124 0.00002 0.00000 0.00412 0.00412 -2.09712 D9 2.16614 0.00002 0.00000 0.00413 0.00413 2.17026 D10 -2.17500 0.00001 0.00000 0.00396 0.00396 -2.17103 D11 2.01124 0.00001 0.00000 0.00416 0.00416 2.01540 D12 -0.00456 0.00001 0.00000 0.00416 0.00416 -0.00040 D13 2.09216 0.00001 0.00000 0.00416 0.00416 2.09632 D14 -0.00479 0.00001 0.00000 0.00436 0.00436 -0.00043 D15 -2.02059 0.00002 0.00000 0.00436 0.00436 -2.01623 D16 -1.12875 0.00002 0.00000 -0.00132 -0.00132 -1.13007 D17 -3.07075 0.00001 0.00000 -0.00163 -0.00163 -3.07238 D18 0.60152 0.00002 0.00000 -0.00052 -0.00052 0.60100 D19 1.64038 0.00000 0.00000 -0.00215 -0.00215 1.63823 D20 -0.30162 -0.00002 0.00000 -0.00246 -0.00246 -0.30408 D21 -2.91254 -0.00001 0.00000 -0.00135 -0.00135 -2.91389 D22 -0.00422 0.00001 0.00000 0.00391 0.00391 -0.00031 D23 2.09218 0.00001 0.00000 0.00399 0.00399 2.09617 D24 -2.17504 0.00001 0.00000 0.00381 0.00381 -2.17123 D25 2.16639 0.00001 0.00000 0.00425 0.00425 2.17064 D26 -2.02040 0.00001 0.00000 0.00434 0.00433 -2.01607 D27 -0.00444 0.00001 0.00000 0.00416 0.00416 -0.00028 D28 -2.10104 0.00001 0.00000 0.00424 0.00424 -2.09679 D29 -0.00464 0.00001 0.00000 0.00433 0.00433 -0.00031 D30 2.01132 0.00001 0.00000 0.00415 0.00415 2.01547 D31 1.13266 -0.00003 0.00000 -0.00232 -0.00232 1.13034 D32 -1.63643 -0.00001 0.00000 -0.00140 -0.00140 -1.63783 D33 -0.59830 -0.00003 0.00000 -0.00256 -0.00256 -0.60086 D34 2.91580 0.00000 0.00000 -0.00165 -0.00164 2.91416 D35 3.07341 -0.00001 0.00000 -0.00097 -0.00097 3.07244 D36 0.30432 0.00001 0.00000 -0.00005 -0.00005 0.30427 D37 -1.12872 0.00002 0.00000 -0.00129 -0.00129 -1.13001 D38 0.60206 0.00002 0.00000 -0.00104 -0.00104 0.60102 D39 -3.07070 -0.00001 0.00000 -0.00104 -0.00104 -3.07174 D40 1.64038 -0.00001 0.00000 -0.00221 -0.00221 1.63816 D41 -2.91203 -0.00001 0.00000 -0.00197 -0.00197 -2.91399 D42 -0.30160 -0.00003 0.00000 -0.00197 -0.00197 -0.30356 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006414 0.001800 NO RMS Displacement 0.002474 0.001200 NO Predicted change in Energy=-6.744778D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169303 -1.649982 2.094213 2 6 0 -1.892039 -0.318819 2.338039 3 6 0 -1.963707 0.631944 1.338319 4 6 0 -0.415923 0.043478 -0.017031 5 6 0 0.118765 -1.082969 0.577674 6 6 0 -0.621023 -2.238394 0.739252 7 1 0 -2.041317 -2.371634 2.879177 8 1 0 -1.292992 -0.086749 3.201685 9 1 0 0.974438 -0.948127 1.216611 10 1 0 -1.342482 -2.501422 -0.011946 11 1 0 -0.194547 -3.073098 1.263392 12 1 0 -2.928470 -1.898241 1.375867 13 1 0 -1.679770 1.646114 1.548465 14 1 0 -2.710384 0.524445 0.573488 15 1 0 -1.124793 -0.078728 -0.814908 16 1 0 0.166656 0.944173 -0.068753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381421 0.000000 3 C 2.412640 1.381494 0.000000 4 C 3.224826 2.802951 2.139837 0.000000 5 C 2.802972 2.779594 2.802891 1.381466 0.000000 6 C 2.139934 2.802921 3.224983 2.412669 1.381449 7 H 1.073932 2.128183 3.376647 4.106421 3.409330 8 H 2.106684 1.076382 2.106778 3.338614 3.141807 9 H 3.338547 3.141707 3.338283 2.106717 1.076383 10 H 2.417538 3.253951 3.468013 2.708330 2.120118 11 H 2.572000 3.409164 4.106443 3.376616 2.128142 12 H 1.074238 2.120033 2.708138 3.467468 3.253832 13 H 3.376645 2.128249 1.073928 2.572262 3.409554 14 H 2.708045 2.120006 1.074267 2.417560 3.253903 15 H 3.467395 3.253826 2.417688 1.074262 2.119957 16 H 4.106674 3.409696 2.572117 1.073930 2.128254 6 7 8 9 10 6 C 0.000000 7 H 2.571821 0.000000 8 H 3.338367 2.425841 0.000000 9 H 2.106694 3.726295 3.134283 0.000000 10 H 1.074237 2.977215 4.020015 3.047982 0.000000 11 H 1.073935 2.552131 3.725835 2.425740 1.808606 12 H 2.417704 1.808614 3.047935 4.020047 2.192079 13 H 4.106722 4.247800 2.426014 3.726262 4.444176 14 H 3.467879 3.761798 3.047947 4.019949 3.371908 15 H 2.708016 4.443388 4.020121 3.047900 2.561558 16 H 3.376691 4.955806 3.726813 2.425999 3.762027 11 12 13 14 15 11 H 0.000000 12 H 2.977798 0.000000 13 H 4.955615 3.761847 0.000000 14 H 4.443841 2.561403 1.808559 0.000000 15 H 3.761773 3.370961 2.978022 2.192159 0.000000 16 H 4.247770 4.443653 2.552921 2.977584 1.808567 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 -1.069782 1.206412 0.178554 2 6 0 -1.389793 0.000265 -0.414005 3 6 0 -1.070100 -1.206228 0.178192 4 6 0 1.069737 -1.206463 0.178496 5 6 0 1.389801 -0.000239 -0.413981 6 6 0 1.070152 1.206206 0.178233 7 1 0 -1.275763 2.124097 -0.339863 8 1 0 -1.567184 0.000487 -1.475669 9 1 0 1.567098 -0.000374 -1.475661 10 1 0 1.096299 1.280945 1.249548 11 1 0 1.276368 2.123611 -0.340592 12 1 0 -1.095781 1.280695 1.249905 13 1 0 -1.276757 -2.123702 -0.340321 14 1 0 -1.096348 -1.280708 1.249552 15 1 0 1.095811 -1.280614 1.249878 16 1 0 1.276164 -2.124159 -0.339718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352011 3.7587950 2.3803370 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 228.8348850905 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000007 -0.000922 Ang= -0.11 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) = -231.602802450 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 0.000012253 0.000003195 0.000044398 2 6 -0.000021331 0.000000543 -0.000017304 3 6 -0.000011970 -0.000010986 -0.000009602 4 6 -0.000016215 0.000009244 -0.000011324 5 6 -0.000021118 -0.000026929 -0.000005352 6 6 0.000049709 0.000007519 0.000010074 7 1 -0.000011794 0.000002313 0.000005908 8 1 -0.000002777 -0.000001100 -0.000015732 9 1 -0.000010708 -0.000002537 -0.000008052 10 1 0.000004789 0.000001880 -0.000009234 11 1 -0.000002056 -0.000006145 -0.000006486 12 1 -0.000002402 -0.000002695 -0.000001823 13 1 0.000020869 0.000000800 -0.000000818 14 1 0.000006631 0.000008623 0.000007322 15 1 0.000004752 0.000011415 0.000001669 16 1 0.000001369 0.000004858 0.000016354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049709 RMS 0.000014023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036644 RMS 0.000010256 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 8 9 10 11 12 13 15 16 17 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.16940 0.00293 0.01388 0.01469 0.01846 Eigenvalues --- 0.02031 0.03533 0.04070 0.05215 0.05780 Eigenvalues --- 0.06160 0.06277 0.06423 0.06581 0.07110 Eigenvalues --- 0.07565 0.07845 0.08138 0.08276 0.08679 Eigenvalues --- 0.09668 0.10120 0.10746 0.14965 0.14985 Eigenvalues --- 0.15896 0.19240 0.22421 0.34415 0.34428 Eigenvalues --- 0.34428 0.34433 0.34435 0.34435 0.34488 Eigenvalues --- 0.34589 0.34598 0.35799 0.38512 0.40263 Eigenvalues --- 0.40709 0.542441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.59938 -0.59200 -0.19381 -0.19321 0.15083 R1 A25 A1 D42 D4 1 0.14968 0.11926 0.11699 -0.10759 0.09775 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05256 0.14968 -0.00004 -0.16940 2 R2 -0.58441 -0.59200 0.00000 0.00293 3 R3 0.00410 -0.00338 0.00000 0.01388 4 R4 0.00300 0.00046 0.00000 0.01469 5 R5 -0.05277 -0.19321 -0.00001 0.01846 6 R6 0.00000 0.01352 0.00000 0.02031 7 R7 0.58433 0.59938 -0.00002 0.03533 8 R8 -0.00410 -0.00816 0.00000 0.04070 9 R9 -0.00300 -0.00405 0.00001 0.05215 10 R10 -0.05257 -0.19381 -0.00002 0.05780 11 R11 -0.00300 -0.00363 -0.00002 0.06160 12 R12 -0.00410 -0.00822 0.00000 0.06277 13 R13 0.05277 0.15083 0.00000 0.06423 14 R14 -0.00001 0.01419 0.00000 0.06581 15 R15 0.00299 0.00053 -0.00001 0.07110 16 R16 0.00409 -0.00356 -0.00001 0.07565 17 A1 0.10964 0.11699 0.00000 0.07845 18 A2 -0.04383 -0.04846 -0.00002 0.08138 19 A3 -0.01456 -0.02214 0.00000 0.08276 20 A4 0.04128 -0.00746 0.00000 0.08679 21 A5 0.00121 0.04656 -0.00001 0.09668 22 A6 -0.02100 -0.00949 0.00000 0.10120 23 A7 0.00054 -0.03412 0.00003 0.10746 24 A8 -0.00693 0.01606 0.00000 0.14965 25 A9 0.00638 0.01267 0.00000 0.14985 26 A10 -0.11086 -0.08327 0.00000 0.15896 27 A11 0.04420 0.04341 0.00000 0.19240 28 A12 0.01432 -0.00537 0.00006 0.22421 29 A13 -0.04194 0.03730 0.00000 0.34415 30 A14 0.00074 -0.04255 0.00000 0.34428 31 A15 0.02098 0.00651 0.00000 0.34428 32 A16 -0.10959 -0.08692 -0.00001 0.34433 33 A17 -0.00127 -0.03785 0.00000 0.34435 34 A18 -0.04128 0.03162 -0.00001 0.34435 35 A19 0.01458 -0.00437 0.00000 0.34488 36 A20 0.04388 0.04358 0.00001 0.34589 37 A21 0.02102 0.00795 0.00000 0.34598 38 A22 -0.00056 -0.03329 -0.00003 0.35799 39 A23 0.00693 0.01274 0.00000 0.38512 40 A24 -0.00638 0.01433 0.00000 0.40263 41 A25 0.11091 0.11926 -0.00002 0.40709 42 A26 -0.00081 0.04232 0.00000 0.54244 43 A27 0.04195 -0.00275 0.000001000.00000 44 A28 -0.01430 -0.02005 0.000001000.00000 45 A29 -0.04415 -0.05100 0.000001000.00000 46 A30 -0.02096 -0.01050 0.000001000.00000 47 D1 0.05635 0.03484 0.000001000.00000 48 D2 0.05507 0.04788 0.000001000.00000 49 D3 0.16394 0.08471 0.000001000.00000 50 D4 0.16267 0.09775 0.000001000.00000 51 D5 -0.00569 -0.08298 0.000001000.00000 52 D6 -0.00697 -0.06994 0.000001000.00000 53 D7 0.00011 -0.00066 0.000001000.00000 54 D8 -0.00319 -0.01184 0.000001000.00000 55 D9 0.01346 -0.01040 0.000001000.00000 56 D10 -0.01278 0.00919 0.000001000.00000 57 D11 -0.01608 -0.00199 0.000001000.00000 58 D12 0.00057 -0.00054 0.000001000.00000 59 D13 0.00353 0.00920 0.000001000.00000 60 D14 0.00023 -0.00197 0.000001000.00000 61 D15 0.01688 -0.00053 0.000001000.00000 62 D16 0.05495 0.06669 0.000001000.00000 63 D17 0.16409 0.05810 0.000001000.00000 64 D18 -0.00555 -0.03531 0.000001000.00000 65 D19 0.05352 0.05434 0.000001000.00000 66 D20 0.16265 0.04575 0.000001000.00000 67 D21 -0.00698 -0.04766 0.000001000.00000 68 D22 -0.00011 0.00011 0.000001000.00000 69 D23 -0.00352 -0.02984 0.000001000.00000 70 D24 0.01279 -0.02653 0.000001000.00000 71 D25 -0.01347 0.03041 0.000001000.00000 72 D26 -0.01688 0.00046 0.000001000.00000 73 D27 -0.00057 0.00377 0.000001000.00000 74 D28 0.00319 0.03185 0.000001000.00000 75 D29 -0.00023 0.00190 0.000001000.00000 76 D30 0.01608 0.00521 0.000001000.00000 77 D31 -0.05644 -0.06768 0.000001000.00000 78 D32 -0.05512 -0.05245 0.000001000.00000 79 D33 0.00561 0.03057 0.000001000.00000 80 D34 0.00693 0.04580 0.000001000.00000 81 D35 -0.16401 -0.06866 0.000001000.00000 82 D36 -0.16269 -0.05343 0.000001000.00000 83 D37 -0.05486 -0.03593 0.000001000.00000 84 D38 0.00564 0.07891 0.000001000.00000 85 D39 -0.16402 -0.09204 0.000001000.00000 86 D40 -0.05347 -0.05149 0.000001000.00000 87 D41 0.00703 0.06335 0.000001000.00000 88 D42 -0.16263 -0.10759 0.000001000.00000 RFO step: Lambda0=1.126139751D-08 Lambda=-7.12761405D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024368 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 2.61051 0.00000 0.00000 0.00004 0.00004 2.61055 R2 4.04389 0.00004 0.00000 0.00004 0.00004 4.04393 R3 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R4 2.03002 0.00000 0.00000 0.00001 0.00001 2.03002 R5 2.61065 0.00000 0.00000 -0.00010 -0.00010 2.61055 R6 2.03407 -0.00001 0.00000 -0.00004 -0.00004 2.03403 R7 4.04371 -0.00002 0.00000 0.00025 0.00025 4.04395 R8 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R9 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R10 2.61059 0.00002 0.00000 -0.00003 -0.00003 2.61056 R11 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61056 -0.00002 0.00000 -0.00002 -0.00002 2.61054 R14 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R15 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80442 -0.00001 0.00000 0.00002 0.00002 1.80444 A2 2.08816 0.00000 0.00000 -0.00004 -0.00004 2.08812 A3 2.07438 0.00000 0.00000 -0.00001 -0.00001 2.07437 A4 1.76380 0.00001 0.00000 0.00024 0.00024 1.76404 A5 1.59516 0.00000 0.00000 -0.00006 -0.00006 1.59510 A6 2.00171 0.00000 0.00000 -0.00005 -0.00005 2.00165 A7 2.12355 0.00004 0.00000 0.00018 0.00018 2.12373 A8 2.05001 -0.00002 0.00000 -0.00006 -0.00006 2.04995 A9 2.05005 -0.00002 0.00000 -0.00011 -0.00011 2.04994 A10 1.80448 0.00000 0.00000 -0.00006 -0.00006 1.80443 A11 2.08817 0.00000 0.00000 -0.00004 -0.00004 2.08813 A12 2.07419 0.00001 0.00000 0.00013 0.00013 2.07431 A13 1.76441 -0.00001 0.00000 -0.00022 -0.00022 1.76418 A14 1.59508 0.00000 0.00000 0.00001 0.00001 1.59509 A15 2.00158 0.00000 0.00000 0.00006 0.00006 2.00164 A16 1.80444 -0.00001 0.00000 -0.00002 -0.00002 1.80443 A17 1.59522 0.00000 0.00000 -0.00010 -0.00010 1.59512 A18 1.76424 0.00000 0.00000 -0.00009 -0.00009 1.76415 A19 2.07416 0.00001 0.00000 0.00018 0.00018 2.07434 A20 2.08822 0.00000 0.00000 -0.00010 -0.00010 2.08811 A21 2.00160 0.00000 0.00000 0.00004 0.00004 2.00163 A22 2.12360 0.00004 0.00000 0.00016 0.00016 2.12376 A23 2.05000 -0.00002 0.00000 -0.00006 -0.00006 2.04994 A24 2.04998 -0.00002 0.00000 -0.00006 -0.00006 2.04992 A25 1.80445 -0.00001 0.00000 -0.00003 -0.00003 1.80443 A26 1.59498 0.00001 0.00000 0.00010 0.00010 1.59508 A27 1.76401 0.00001 0.00000 0.00009 0.00009 1.76409 A28 2.07448 0.00000 0.00000 -0.00010 -0.00010 2.07438 A29 2.08805 0.00000 0.00000 0.00005 0.00005 2.08810 A30 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00166 D1 1.13037 -0.00001 0.00000 -0.00021 -0.00021 1.13016 D2 -1.63793 0.00000 0.00000 -0.00022 -0.00022 -1.63816 D3 3.07188 0.00000 0.00000 0.00008 0.00008 3.07196 D4 0.30357 0.00001 0.00000 0.00007 0.00007 0.30364 D5 -0.60081 0.00000 0.00000 -0.00015 -0.00015 -0.60096 D6 2.91407 0.00000 0.00000 -0.00016 -0.00016 2.91391 D7 -0.00037 0.00000 0.00000 0.00035 0.00035 -0.00002 D8 -2.09712 0.00001 0.00000 0.00043 0.00043 -2.09669 D9 2.17026 0.00001 0.00000 0.00044 0.00044 2.17070 D10 -2.17103 0.00000 0.00000 0.00029 0.00029 -2.17075 D11 2.01540 0.00000 0.00000 0.00037 0.00037 2.01577 D12 -0.00040 0.00000 0.00000 0.00038 0.00038 -0.00002 D13 2.09632 0.00000 0.00000 0.00033 0.00033 2.09665 D14 -0.00043 0.00000 0.00000 0.00041 0.00041 -0.00002 D15 -2.01623 0.00000 0.00000 0.00042 0.00042 -2.01582 D16 -1.13007 0.00000 0.00000 -0.00008 -0.00008 -1.13015 D17 -3.07238 0.00002 0.00000 0.00026 0.00026 -3.07212 D18 0.60100 0.00001 0.00000 -0.00006 -0.00006 0.60094 D19 1.63823 0.00000 0.00000 -0.00005 -0.00005 1.63817 D20 -0.30408 0.00001 0.00000 0.00028 0.00028 -0.30380 D21 -2.91389 0.00000 0.00000 -0.00004 -0.00004 -2.91393 D22 -0.00031 0.00000 0.00000 0.00032 0.00032 0.00001 D23 2.09617 0.00001 0.00000 0.00048 0.00048 2.09664 D24 -2.17123 0.00001 0.00000 0.00048 0.00048 -2.17075 D25 2.17064 -0.00001 0.00000 0.00016 0.00016 2.17080 D26 -2.01607 0.00000 0.00000 0.00032 0.00032 -2.01575 D27 -0.00028 0.00000 0.00000 0.00032 0.00032 0.00004 D28 -2.09679 -0.00001 0.00000 0.00020 0.00020 -2.09660 D29 -0.00031 0.00000 0.00000 0.00035 0.00035 0.00004 D30 2.01547 0.00000 0.00000 0.00036 0.00036 2.01583 D31 1.13034 0.00000 0.00000 -0.00020 -0.00020 1.13014 D32 -1.63783 0.00000 0.00000 -0.00032 -0.00032 -1.63815 D33 -0.60086 0.00000 0.00000 -0.00012 -0.00012 -0.60098 D34 2.91416 0.00000 0.00000 -0.00024 -0.00024 2.91391 D35 3.07244 -0.00001 0.00000 -0.00038 -0.00038 3.07206 D36 0.30427 -0.00001 0.00000 -0.00050 -0.00050 0.30377 D37 -1.13001 0.00001 0.00000 -0.00013 -0.00013 -1.13013 D38 0.60102 0.00001 0.00000 -0.00006 -0.00006 0.60096 D39 -3.07174 0.00000 0.00000 -0.00024 -0.00024 -3.07198 D40 1.63816 0.00000 0.00000 0.00000 0.00000 1.63816 D41 -2.91399 0.00000 0.00000 0.00006 0.00006 -2.91393 D42 -0.30356 0.00000 0.00000 -0.00012 -0.00012 -0.30368 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000879 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-3.000705D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3336 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1399 3.3833 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0869 1.0999 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3336 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 1.5481 3.3833 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0998 1.0869 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3336 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0999 1.0869 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3336 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0869 1.0998 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3857 60.986 100.23 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.643 121.8775 112.8652 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.853 121.6386 112.9843 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0585 98.4543 111.3602 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3958 111.5877 112.8733 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6894 116.4833 106.6366 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6707 125.2881 125.2952 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4568 118.9728 115.7313 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4594 115.7351 118.9697 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3894 100.23 60.6316 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6432 112.8741 121.8741 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8422 112.9747 121.6409 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0932 111.3639 98.1594 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3915 112.8593 112.2595 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.682 106.6467 116.4842 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3871 100.23 60.986 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3994 112.8733 111.5877 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0837 111.3602 98.4543 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8404 112.9843 121.6386 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.646 112.8652 121.8775 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.683 106.6366 116.4833 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6731 125.2952 125.2881 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4562 115.7313 118.9728 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4554 118.9697 115.7351 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3875 60.6316 100.23 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3858 112.2595 112.8593 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0701 98.1594 111.3639 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8588 121.6409 112.9747 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6364 121.8741 112.8741 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6886 116.4842 106.6467 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7655 98.0716 118.6522 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8467 -81.1719 -60.6258 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0057 179.6217 -122.8071 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3935 0.3782 57.9149 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.424 -0.6972 -1.7177 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9638 -179.9408 179.0043 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0213 0.159 0.49 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1561 -114.6815 -119.9422 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.347 122.2615 120.1416 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3911 -121.7174 -119.1498 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.474 123.4421 120.4181 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0229 0.3851 0.5018 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1102 115.3496 120.9399 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0246 0.5092 0.5077 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5215 -122.5478 -119.4085 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7482 -118.6452 -98.7404 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0343 122.806 -179.6408 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4348 1.7037 0.687 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8635 60.6201 80.5162 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4227 -57.9286 -0.3843 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9535 -179.0309 179.9436 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0179 0.49 0.159 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1017 120.9399 115.3496 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4023 -119.1498 -121.7174 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3683 120.1416 122.2615 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5121 -119.4085 -122.5478 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0161 0.5018 0.3851 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1374 -119.9422 -114.6815 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0178 0.5077 0.5092 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4782 120.4181 123.4421 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7637 118.6522 98.0716 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8408 -60.6258 -81.1719 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4267 -1.7177 -0.6972 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9688 179.0043 -179.9408 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0377 -122.8071 179.6217 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4332 57.9149 0.3782 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7448 -98.7404 -118.6452 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4357 0.687 1.7037 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9976 -179.6408 122.806 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8599 80.5162 60.6201 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9596 179.9436 -179.0309 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3929 -0.3843 -57.9286 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169303 -1.649982 2.094213 2 6 0 -1.892039 -0.318819 2.338039 3 6 0 -1.963707 0.631944 1.338319 4 6 0 -0.415923 0.043478 -0.017031 5 6 0 0.118765 -1.082969 0.577674 6 6 0 -0.621023 -2.238394 0.739252 7 1 0 -2.041317 -2.371634 2.879177 8 1 0 -1.292992 -0.086749 3.201685 9 1 0 0.974438 -0.948127 1.216611 10 1 0 -1.342482 -2.501422 -0.011946 11 1 0 -0.194547 -3.073098 1.263392 12 1 0 -2.928470 -1.898241 1.375867 13 1 0 -1.679770 1.646114 1.548465 14 1 0 -2.710384 0.524445 0.573488 15 1 0 -1.124793 -0.078728 -0.814908 16 1 0 0.166656 0.944173 -0.068753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381421 0.000000 3 C 2.412640 1.381494 0.000000 4 C 3.224826 2.802951 2.139837 0.000000 5 C 2.802972 2.779594 2.802891 1.381466 0.000000 6 C 2.139934 2.802921 3.224983 2.412669 1.381449 7 H 1.073932 2.128183 3.376647 4.106421 3.409330 8 H 2.106684 1.076382 2.106778 3.338614 3.141807 9 H 3.338547 3.141707 3.338283 2.106717 1.076383 10 H 2.417538 3.253951 3.468013 2.708330 2.120118 11 H 2.572000 3.409164 4.106443 3.376616 2.128142 12 H 1.074238 2.120033 2.708138 3.467468 3.253832 13 H 3.376645 2.128249 1.073928 2.572262 3.409554 14 H 2.708045 2.120006 1.074267 2.417560 3.253903 15 H 3.467395 3.253826 2.417688 1.074262 2.119957 16 H 4.106674 3.409696 2.572117 1.073930 2.128254 6 7 8 9 10 6 C 0.000000 7 H 2.571821 0.000000 8 H 3.338367 2.425841 0.000000 9 H 2.106694 3.726295 3.134283 0.000000 10 H 1.074237 2.977215 4.020015 3.047982 0.000000 11 H 1.073935 2.552131 3.725835 2.425740 1.808606 12 H 2.417704 1.808614 3.047935 4.020047 2.192079 13 H 4.106722 4.247800 2.426014 3.726262 4.444176 14 H 3.467879 3.761798 3.047947 4.019949 3.371908 15 H 2.708016 4.443388 4.020121 3.047900 2.561558 16 H 3.376691 4.955806 3.726813 2.425999 3.762027 11 12 13 14 15 11 H 0.000000 12 H 2.977798 0.000000 13 H 4.955615 3.761847 0.000000 14 H 4.443841 2.561403 1.808559 0.000000 15 H 3.761773 3.370961 2.978022 2.192159 0.000000 16 H 4.247770 4.443653 2.552921 2.977584 1.808567 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 -1.069782 1.206412 0.178554 2 6 0 -1.389793 0.000265 -0.414005 3 6 0 -1.070100 -1.206228 0.178192 4 6 0 1.069737 -1.206463 0.178496 5 6 0 1.389801 -0.000239 -0.413981 6 6 0 1.070152 1.206206 0.178233 7 1 0 -1.275763 2.124097 -0.339863 8 1 0 -1.567184 0.000487 -1.475669 9 1 0 1.567098 -0.000374 -1.475661 10 1 0 1.096299 1.280945 1.249548 11 1 0 1.276368 2.123611 -0.340592 12 1 0 -1.095781 1.280695 1.249905 13 1 0 -1.276757 -2.123702 -0.340321 14 1 0 -1.096348 -1.280708 1.249552 15 1 0 1.095811 -1.280614 1.249878 16 1 0 1.276164 -2.124159 -0.339718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352011 3.7587950 2.3803370 ********************************************************************** 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 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03910 -0.94467 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56346 -0.54064 -0.52289 -0.50442 -0.48522 Alpha occ. eigenvalues -- -0.47663 -0.31350 -0.29213 Alpha virt. eigenvalues -- 0.14561 0.17071 0.26440 0.28739 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35700 0.37637 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42537 0.43026 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59316 0.63303 0.84107 0.87176 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00492 1.01014 1.07037 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12987 1.16178 1.18652 Alpha virt. eigenvalues -- 1.25688 1.25782 1.31743 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36833 1.37295 1.37361 1.40834 1.41340 Alpha virt. eigenvalues -- 1.43860 1.46676 1.47396 1.61232 1.78598 Alpha virt. eigenvalues -- 1.84848 1.86665 1.97390 2.11069 2.63456 Alpha virt. eigenvalues -- 2.69593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342206 0.439279 -0.105854 -0.020014 -0.032996 0.081075 2 C 0.439279 5.282014 0.439168 -0.032999 -0.086031 -0.032997 3 C -0.105854 0.439168 5.342156 0.081253 -0.033003 -0.020013 4 C -0.020014 -0.032999 0.081253 5.342150 0.439159 -0.105844 5 C -0.032996 -0.086031 -0.033003 0.439159 5.282000 0.439291 6 C 0.081075 -0.032997 -0.020013 -0.105844 0.439291 5.342208 7 H 0.392458 -0.044223 0.003248 0.000120 0.000417 -0.009496 8 H -0.043457 0.407750 -0.043446 0.000473 -0.000294 0.000474 9 H 0.000475 -0.000293 0.000473 -0.043458 0.407752 -0.043459 10 H -0.016288 -0.000075 0.000332 0.000909 -0.054291 0.395194 11 H -0.009491 0.000417 0.000120 0.003248 -0.044233 0.392460 12 H 0.395202 -0.054308 0.000909 0.000333 -0.000076 -0.016286 13 H 0.003247 -0.044213 0.392456 -0.009491 0.000416 0.000120 14 H 0.000909 -0.054322 0.395189 -0.016296 -0.000075 0.000333 15 H 0.000333 -0.000074 -0.016294 0.395191 -0.054329 0.000909 16 H 0.000120 0.000416 -0.009496 0.392456 -0.044209 0.003247 7 8 9 10 11 12 1 C 0.392458 -0.043457 0.000475 -0.016288 -0.009491 0.395202 2 C -0.044223 0.407750 -0.000293 -0.000075 0.000417 -0.054308 3 C 0.003248 -0.043446 0.000473 0.000332 0.000120 0.000909 4 C 0.000120 0.000473 -0.043458 0.000909 0.003248 0.000333 5 C 0.000417 -0.000294 0.407752 -0.054291 -0.044233 -0.000076 6 C -0.009496 0.000474 -0.043459 0.395194 0.392460 -0.016286 7 H 0.468319 -0.002368 -0.000007 0.000226 -0.000081 -0.023481 8 H -0.002368 0.469711 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469727 0.002373 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477399 -0.023483 -0.001577 11 H -0.000081 -0.000007 -0.002369 -0.023483 0.468339 0.000227 12 H -0.023481 0.002373 -0.000006 -0.001577 0.000227 0.477414 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002374 0.001745 -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 0.000333 0.000120 2 C -0.044213 -0.054322 -0.000074 0.000416 3 C 0.392456 0.395189 -0.016294 -0.009496 4 C -0.009491 -0.016296 0.395191 0.392456 5 C 0.000416 -0.000075 -0.054329 -0.044209 6 C 0.000120 0.000333 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002368 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468338 -0.023488 0.000227 -0.000080 14 H -0.023488 0.477467 -0.001576 0.000226 15 H 0.000227 -0.001576 0.477477 -0.023486 16 H -0.000080 0.000226 -0.023486 0.468327 Mulliken charges: 1 1 C -0.427205 2 C -0.219508 3 C -0.427198 4 C -0.427190 5 C -0.219500 6 C -0.427216 7 H 0.214961 8 H 0.208763 9 H 0.208757 10 H 0.217644 11 H 0.214945 12 H 0.217632 13 H 0.214934 14 H 0.217622 15 H 0.217612 16 H 0.214947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005388 2 C -0.010745 3 C 0.005358 4 C 0.005369 5 C -0.010743 6 C 0.005373 Electronic spatial extent (au): = 587.7752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0004 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8227 YY= -35.7158 ZZ= -36.1431 XY= 0.0011 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9288 YY= 3.1781 ZZ= 2.7507 XY= 0.0011 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.0012 ZZZ= 1.4124 XYY= -0.0001 XXY= -0.0049 XXZ= -2.2493 XZZ= -0.0003 YZZ= 0.0024 YYZ= -1.4206 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1641 YYYY= -307.7448 ZZZZ= -89.1452 XXXY= 0.0079 XXXZ= 0.0009 YYYX= 0.0001 YYYZ= -0.0007 ZZZX= 0.0004 ZZZY= 0.0013 XXYY= -116.4643 XXZZ= -75.9960 YYZZ= -68.2327 XXYZ= 0.0013 YYXZ= -0.0001 ZZXY= 0.0021 N-N= 2.288348850905D+02 E-N=-9.960153828593D+02 KE= 2.312135745036D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RHF|3-21G|C6H10|IR511|29-Nov-2013|0 ||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1 |C,-2.1693032249,-1.649982389,2.0942131727|C,-1.8920390881,-0.31881877 ,2.3380390465|C,-1.9637069194,0.6319436957,1.3383187132|C,-0.415922682 5,0.0434777622,-0.0170314409|C,0.1187649409,-1.0829689966,0.5776735543 |C,-0.6210233996,-2.2383938505,0.7392522467|H,-2.041316507,-2.37163378 05,2.8791772009|H,-1.2929915351,-0.0867485472,3.2016851385|H,0.9744380 548,-0.9481268043,1.2166112475|H,-1.3424817365,-2.5014218939,-0.011945 7027|H,-0.1945466266,-3.0730981593,1.2633921031|H,-2.9284704276,-1.898 2411252,1.3758674175|H,-1.6797702749,1.6461135551,1.5484653625|H,-2.71 03842476,0.5244451718,0.5734879821|H,-1.1247926296,-0.0787282955,-0.81 49079682|H,0.1666561739,0.9441730173,-0.0687532836||Version=EM64W-G09R evD.01|State=1-A|HF=-231.6028025|RMSD=6.083e-009|RMSF=1.402e-005|Dipol e=-0.0427576,-0.0108885,-0.0440304|Quadrupole=-1.3297126,1.8414231,-0. 5117105,1.3092726,2.9478635,-1.2178479|PG=C01 [X(C6H10)]||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 14:45:24 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1693032249,-1.649982389,2.0942131727 C,0,-1.8920390881,-0.31881877,2.3380390465 C,0,-1.9637069194,0.6319436957,1.3383187132 C,0,-0.4159226825,0.0434777622,-0.0170314409 C,0,0.1187649409,-1.0829689966,0.5776735543 C,0,-0.6210233996,-2.2383938505,0.7392522467 H,0,-2.041316507,-2.3716337805,2.8791772009 H,0,-1.2929915351,-0.0867485472,3.2016851385 H,0,0.9744380548,-0.9481268043,1.2166112475 H,0,-1.3424817365,-2.5014218939,-0.0119457027 H,0,-0.1945466266,-3.0730981593,1.2633921031 H,0,-2.9284704276,-1.8982411252,1.3758674175 H,0,-1.6797702749,1.6461135551,1.5484653625 H,0,-2.7103842476,0.5244451718,0.5734879821 H,0,-1.1247926296,-0.0787282955,-0.8149079682 H,0,0.1666561739,0.9441730173,-0.0687532836 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3857 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.643 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.853 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0585 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3958 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6894 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6707 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4568 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4594 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3894 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6432 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8422 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0932 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3915 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.682 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3871 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3994 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0837 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8404 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.646 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.683 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6731 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4562 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4554 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3875 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3858 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0701 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8588 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6364 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6886 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7655 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8467 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0057 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3935 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.424 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9638 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0213 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1561 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.347 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3911 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.474 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0229 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1102 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0246 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5215 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7482 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0343 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4348 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8635 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4227 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9535 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0179 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1017 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.4023 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3683 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5121 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0161 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1374 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0178 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4782 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7637 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8408 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4267 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9688 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0377 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4332 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7448 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4357 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9976 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8599 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9596 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3929 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 -2.169303 -1.649982 2.094213 2 6 0 -1.892039 -0.318819 2.338039 3 6 0 -1.963707 0.631944 1.338319 4 6 0 -0.415923 0.043478 -0.017031 5 6 0 0.118765 -1.082969 0.577674 6 6 0 -0.621023 -2.238394 0.739252 7 1 0 -2.041317 -2.371634 2.879177 8 1 0 -1.292992 -0.086749 3.201685 9 1 0 0.974438 -0.948127 1.216611 10 1 0 -1.342482 -2.501422 -0.011946 11 1 0 -0.194547 -3.073098 1.263392 12 1 0 -2.928470 -1.898241 1.375867 13 1 0 -1.679770 1.646114 1.548465 14 1 0 -2.710384 0.524445 0.573488 15 1 0 -1.124793 -0.078728 -0.814908 16 1 0 0.166656 0.944173 -0.068753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381421 0.000000 3 C 2.412640 1.381494 0.000000 4 C 3.224826 2.802951 2.139837 0.000000 5 C 2.802972 2.779594 2.802891 1.381466 0.000000 6 C 2.139934 2.802921 3.224983 2.412669 1.381449 7 H 1.073932 2.128183 3.376647 4.106421 3.409330 8 H 2.106684 1.076382 2.106778 3.338614 3.141807 9 H 3.338547 3.141707 3.338283 2.106717 1.076383 10 H 2.417538 3.253951 3.468013 2.708330 2.120118 11 H 2.572000 3.409164 4.106443 3.376616 2.128142 12 H 1.074238 2.120033 2.708138 3.467468 3.253832 13 H 3.376645 2.128249 1.073928 2.572262 3.409554 14 H 2.708045 2.120006 1.074267 2.417560 3.253903 15 H 3.467395 3.253826 2.417688 1.074262 2.119957 16 H 4.106674 3.409696 2.572117 1.073930 2.128254 6 7 8 9 10 6 C 0.000000 7 H 2.571821 0.000000 8 H 3.338367 2.425841 0.000000 9 H 2.106694 3.726295 3.134283 0.000000 10 H 1.074237 2.977215 4.020015 3.047982 0.000000 11 H 1.073935 2.552131 3.725835 2.425740 1.808606 12 H 2.417704 1.808614 3.047935 4.020047 2.192079 13 H 4.106722 4.247800 2.426014 3.726262 4.444176 14 H 3.467879 3.761798 3.047947 4.019949 3.371908 15 H 2.708016 4.443388 4.020121 3.047900 2.561558 16 H 3.376691 4.955806 3.726813 2.425999 3.762027 11 12 13 14 15 11 H 0.000000 12 H 2.977798 0.000000 13 H 4.955615 3.761847 0.000000 14 H 4.443841 2.561403 1.808559 0.000000 15 H 3.761773 3.370961 2.978022 2.192159 0.000000 16 H 4.247770 4.443653 2.552921 2.977584 1.808567 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 -1.069782 1.206412 0.178554 2 6 0 -1.389793 0.000265 -0.414005 3 6 0 -1.070100 -1.206228 0.178192 4 6 0 1.069737 -1.206463 0.178496 5 6 0 1.389801 -0.000239 -0.413981 6 6 0 1.070152 1.206206 0.178233 7 1 0 -1.275763 2.124097 -0.339863 8 1 0 -1.567184 0.000487 -1.475669 9 1 0 1.567098 -0.000374 -1.475661 10 1 0 1.096299 1.280945 1.249548 11 1 0 1.276368 2.123611 -0.340592 12 1 0 -1.095781 1.280695 1.249905 13 1 0 -1.276757 -2.123702 -0.340321 14 1 0 -1.096348 -1.280708 1.249552 15 1 0 1.095811 -1.280614 1.249878 16 1 0 1.276164 -2.124159 -0.339718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352011 3.7587950 2.3803370 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 228.8348850905 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2_cangle.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) = -231.602802450 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=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= 8.22D-03 6.13D-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= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.96D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.05D-13 3.14D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.29D-14 5.82D-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 4.62D-07. 26 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= 6.66D-16 Solved reduced A of dimension 296 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 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03910 -0.94467 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56346 -0.54064 -0.52289 -0.50442 -0.48522 Alpha occ. eigenvalues -- -0.47663 -0.31350 -0.29213 Alpha virt. eigenvalues -- 0.14561 0.17071 0.26440 0.28739 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35700 0.37637 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42537 0.43026 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59316 0.63303 0.84107 0.87176 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00492 1.01014 1.07037 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12987 1.16178 1.18652 Alpha virt. eigenvalues -- 1.25688 1.25782 1.31743 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36833 1.37295 1.37361 1.40834 1.41340 Alpha virt. eigenvalues -- 1.43860 1.46676 1.47396 1.61232 1.78598 Alpha virt. eigenvalues -- 1.84848 1.86665 1.97390 2.11069 2.63456 Alpha virt. eigenvalues -- 2.69593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342206 0.439279 -0.105854 -0.020014 -0.032996 0.081075 2 C 0.439279 5.282014 0.439168 -0.032999 -0.086031 -0.032997 3 C -0.105854 0.439168 5.342156 0.081253 -0.033003 -0.020013 4 C -0.020014 -0.032999 0.081253 5.342150 0.439159 -0.105844 5 C -0.032996 -0.086031 -0.033003 0.439159 5.282000 0.439291 6 C 0.081075 -0.032997 -0.020013 -0.105844 0.439291 5.342208 7 H 0.392458 -0.044223 0.003248 0.000120 0.000417 -0.009496 8 H -0.043457 0.407750 -0.043446 0.000473 -0.000294 0.000474 9 H 0.000475 -0.000293 0.000473 -0.043458 0.407752 -0.043459 10 H -0.016288 -0.000075 0.000332 0.000909 -0.054291 0.395194 11 H -0.009491 0.000417 0.000120 0.003248 -0.044233 0.392460 12 H 0.395202 -0.054308 0.000909 0.000333 -0.000076 -0.016286 13 H 0.003247 -0.044213 0.392456 -0.009491 0.000416 0.000120 14 H 0.000909 -0.054322 0.395189 -0.016296 -0.000075 0.000333 15 H 0.000333 -0.000074 -0.016294 0.395191 -0.054329 0.000909 16 H 0.000120 0.000416 -0.009496 0.392456 -0.044209 0.003247 7 8 9 10 11 12 1 C 0.392458 -0.043457 0.000475 -0.016288 -0.009491 0.395202 2 C -0.044223 0.407750 -0.000293 -0.000075 0.000417 -0.054308 3 C 0.003248 -0.043446 0.000473 0.000332 0.000120 0.000909 4 C 0.000120 0.000473 -0.043458 0.000909 0.003248 0.000333 5 C 0.000417 -0.000294 0.407752 -0.054291 -0.044233 -0.000076 6 C -0.009496 0.000474 -0.043459 0.395194 0.392460 -0.016286 7 H 0.468319 -0.002368 -0.000007 0.000226 -0.000081 -0.023481 8 H -0.002368 0.469711 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469727 0.002373 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477399 -0.023483 -0.001577 11 H -0.000081 -0.000007 -0.002369 -0.023483 0.468339 0.000227 12 H -0.023481 0.002373 -0.000006 -0.001577 0.000227 0.477414 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002374 0.001745 -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 0.000333 0.000120 2 C -0.044213 -0.054322 -0.000074 0.000416 3 C 0.392456 0.395189 -0.016294 -0.009496 4 C -0.009491 -0.016296 0.395191 0.392456 5 C 0.000416 -0.000075 -0.054329 -0.044209 6 C 0.000120 0.000333 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002368 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468338 -0.023488 0.000227 -0.000080 14 H -0.023488 0.477467 -0.001576 0.000226 15 H 0.000227 -0.001576 0.477477 -0.023486 16 H -0.000080 0.000226 -0.023486 0.468327 Mulliken charges: 1 1 C -0.427205 2 C -0.219508 3 C -0.427198 4 C -0.427190 5 C -0.219500 6 C -0.427216 7 H 0.214961 8 H 0.208763 9 H 0.208757 10 H 0.217644 11 H 0.214945 12 H 0.217632 13 H 0.214934 14 H 0.217622 15 H 0.217612 16 H 0.214947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005388 2 C -0.010745 3 C 0.005358 4 C 0.005369 5 C -0.010743 6 C 0.005373 APT charges: 1 1 C 0.064329 2 C -0.168897 3 C 0.064410 4 C 0.064462 5 C -0.168908 6 C 0.064293 7 H 0.004974 8 H 0.022923 9 H 0.022916 10 H 0.003725 11 H 0.004944 12 H 0.003707 13 H 0.004896 14 H 0.003661 15 H 0.003646 16 H 0.004920 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073010 2 C -0.145975 3 C 0.072966 4 C 0.073028 5 C -0.145992 6 C 0.072962 Electronic spatial extent (au): = 587.7752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0004 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8227 YY= -35.7158 ZZ= -36.1431 XY= 0.0011 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9288 YY= 3.1781 ZZ= 2.7507 XY= 0.0011 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.0012 ZZZ= 1.4124 XYY= -0.0001 XXY= -0.0049 XXZ= -2.2493 XZZ= -0.0003 YZZ= 0.0024 YYZ= -1.4206 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1641 YYYY= -307.7448 ZZZZ= -89.1452 XXXY= 0.0079 XXXZ= 0.0009 YYYX= 0.0001 YYYZ= -0.0007 ZZZX= 0.0004 ZZZY= 0.0013 XXYY= -116.4643 XXZZ= -75.9960 YYZZ= -68.2327 XXYZ= 0.0013 YYXZ= -0.0001 ZZXY= 0.0021 N-N= 2.288348850905D+02 E-N=-9.960153832791D+02 KE= 2.312135746502D+02 Exact polarizability: 63.744 0.003 74.232 0.000 0.002 50.335 Approx polarizability: 59.557 0.004 74.152 0.000 0.004 47.597 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 --- -840.0502 -2.2181 -0.0009 0.0006 0.0006 2.1868 Low frequencies --- 2.4428 155.2876 382.0313 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2476869 1.1580677 0.3271147 Diagonal vibrational hyperpolarizability: -0.0009328 -0.0181443 -0.5270404 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 -- -840.0502 155.2875 382.0313 Red. masses -- 8.4532 2.2248 5.3906 Frc consts -- 3.5147 0.0316 0.4635 IR Inten -- 1.6247 0.0000 0.0607 Raman Activ -- 27.0171 0.1939 42.0395 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 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 -- 395.2475 441.9536 459.3526 Red. masses -- 4.5464 2.1414 2.1544 Frc consts -- 0.4185 0.2464 0.2678 IR Inten -- 0.0000 12.2294 0.0049 Raman Activ -- 21.0785 18.1700 1.7860 Depolar (P) -- 0.7500 0.7500 0.1182 Depolar (U) -- 0.8571 0.8571 0.2114 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 -0.04 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.04 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.13 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.48 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.18 10 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.21 0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.19 0.06 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.13 14 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.19 0.06 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.21 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 7 8 9 A A A Frequencies -- 459.8522 494.2900 858.5079 Red. masses -- 1.7181 1.8145 1.4367 Frc consts -- 0.2141 0.2612 0.6239 IR Inten -- 2.7587 0.0412 0.1281 Raman Activ -- 0.6483 8.2010 5.1417 Depolar (P) -- 0.7484 0.1991 0.7299 Depolar (U) -- 0.8561 0.3321 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.03 -0.05 0.09 -0.02 0.00 0.03 -0.01 2 6 0.03 0.00 0.12 0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.01 -0.09 -0.03 -0.05 -0.09 -0.02 0.00 -0.04 -0.01 4 6 -0.02 0.09 0.03 0.05 -0.08 -0.02 0.00 -0.04 -0.01 5 6 0.03 0.00 -0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.02 -0.09 0.03 0.05 0.09 -0.02 0.00 0.03 -0.01 7 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 0.12 0.00 0.10 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 0.14 0.00 -0.10 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 -0.09 -0.36 0.05 0.12 0.32 -0.04 -0.21 -0.08 -0.01 11 1 0.03 0.04 0.27 -0.01 -0.03 -0.25 0.38 0.03 0.13 12 1 -0.09 0.37 -0.05 -0.12 0.32 -0.04 0.21 -0.08 -0.01 13 1 0.03 0.04 -0.28 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 -0.09 -0.37 -0.05 -0.12 -0.32 -0.04 0.21 0.08 0.00 15 1 -0.09 0.36 0.05 0.12 -0.32 -0.04 -0.21 0.08 0.00 16 1 0.03 -0.04 0.27 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.4649 872.1061 886.0630 Red. masses -- 1.2603 1.4577 1.0882 Frc consts -- 0.5562 0.6532 0.5034 IR Inten -- 15.9358 71.8563 7.3824 Raman Activ -- 1.1366 6.2426 0.6226 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 -0.39 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 0.19 -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 0.18 -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 -- 981.2613 1085.2702 1105.8336 Red. masses -- 1.2296 1.0423 1.8281 Frc consts -- 0.6976 0.7233 1.3171 IR Inten -- 0.0000 0.0000 2.6494 Raman Activ -- 0.7806 3.8339 7.1538 Depolar (P) -- 0.7500 0.7500 0.0475 Depolar (U) -- 0.8571 0.8571 0.0906 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 -- 1119.3349 1131.1442 1160.7277 Red. masses -- 1.0766 1.9132 1.2596 Frc consts -- 0.7948 1.4423 0.9999 IR Inten -- 0.2040 26.4683 0.1529 Raman Activ -- 0.0001 0.1137 19.2929 Depolar (P) -- 0.6639 0.7500 0.3203 Depolar (U) -- 0.7980 0.8571 0.4852 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 -- 1162.5765 1188.2546 1198.2074 Red. masses -- 1.2212 1.2187 1.2364 Frc consts -- 0.9725 1.0138 1.0458 IR Inten -- 31.5133 0.0000 0.0002 Raman Activ -- 2.9749 5.4113 6.9366 Depolar (P) -- 0.7500 0.1492 0.7500 Depolar (U) -- 0.8571 0.2596 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 -0.05 -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 0.05 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.5402 1396.4878 1403.1459 Red. masses -- 1.2706 1.4487 2.0929 Frc consts -- 1.1115 1.6646 2.4277 IR Inten -- 20.3803 3.5373 2.1031 Raman Activ -- 3.2435 7.0454 2.6162 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 0.07 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 -0.20 -0.05 0.06 -0.41 -0.07 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 0.06 0.41 0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.41 -0.07 16 1 -0.13 0.05 -0.10 -0.11 -0.08 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.7075 1423.5072 1582.9843 Red. masses -- 1.8756 1.3469 1.3353 Frc consts -- 2.2211 1.6081 1.9714 IR Inten -- 0.1058 0.0000 10.4155 Raman Activ -- 9.9376 8.8521 0.0174 Depolar (P) -- 0.0499 0.7500 0.7498 Depolar (U) -- 0.0951 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 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 0.05 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 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 0.05 -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 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.02 0.19 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 -0.03 -0.20 -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 0.02 -0.19 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.03 0.20 -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 -- 1599.7429 1671.4495 1687.0750 Red. masses -- 1.1983 1.2690 1.5060 Frc consts -- 1.8069 2.0889 2.5255 IR Inten -- 0.0000 0.5774 0.0715 Raman Activ -- 9.3328 3.5439 23.4152 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 0.03 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 0.03 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.08 -0.29 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 -0.10 -0.35 0.05 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.08 -0.29 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.10 -0.35 0.05 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.07 0.25 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.09 -0.32 -0.05 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.09 -0.32 -0.05 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.07 0.26 31 32 33 A A A Frequencies -- 1687.1705 1747.5311 3301.9545 Red. masses -- 1.2405 2.8538 1.0711 Frc consts -- 2.0804 5.1347 6.8803 IR Inten -- 8.4637 0.0000 0.4213 Raman Activ -- 10.5490 22.1928 20.7265 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 0.00 2 6 0.02 0.00 0.03 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 -0.01 0.06 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.01 0.06 -0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 0.00 0.03 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 -0.06 -0.04 0.02 -0.12 -0.03 0.00 -0.02 0.00 7 1 0.02 0.15 0.32 0.01 0.00 -0.20 0.04 -0.21 0.12 8 1 0.00 0.01 0.04 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 0.01 0.04 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.06 0.31 -0.06 0.01 0.30 -0.08 0.00 0.01 0.18 11 1 -0.02 0.15 0.32 0.01 0.00 0.20 0.04 0.21 -0.12 12 1 -0.06 0.31 -0.06 0.01 -0.30 0.08 0.00 -0.01 -0.18 13 1 0.01 -0.16 0.34 -0.01 0.00 0.20 0.05 0.22 0.13 14 1 -0.07 -0.33 -0.06 -0.01 -0.30 -0.07 0.00 0.01 -0.20 15 1 0.07 -0.33 -0.06 -0.01 0.30 0.07 0.00 -0.01 0.20 16 1 -0.01 -0.16 0.34 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8265 3307.2272 3308.9054 Red. masses -- 1.0590 1.0816 1.0752 Frc consts -- 6.8063 6.9703 6.9363 IR Inten -- 0.0067 27.4395 31.0482 Raman Activ -- 26.9516 77.7782 2.1097 Depolar (P) -- 0.7500 0.6995 0.7500 Depolar (U) -- 0.8571 0.8232 0.8571 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 0.04 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 0.41 9 1 0.00 0.00 0.02 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 11 1 0.05 0.26 -0.16 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 -0.15 -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 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 -0.05 0.26 0.15 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4721 3324.5976 3379.7755 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9313 7.5044 IR Inten -- 30.9119 1.1399 0.0004 Raman Activ -- 0.2911 361.6246 23.5484 Depolar (P) -- 0.6613 0.0785 0.7500 Depolar (U) -- 0.7961 0.1455 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 0.06 -0.26 0.15 -0.07 0.33 -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 0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 11 1 0.06 0.29 -0.17 -0.06 -0.26 0.15 -0.07 -0.33 0.19 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.34 0.19 14 1 0.00 0.02 -0.37 0.00 0.02 -0.36 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.00 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8733 3396.8118 3403.6366 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6029 IR Inten -- 1.5819 12.5876 40.0687 Raman Activ -- 36.0294 92.0029 97.8943 Depolar (P) -- 0.7500 0.7500 0.6032 Depolar (U) -- 0.8571 0.8571 0.7525 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 0.33 -0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 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 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 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 -0.32 -0.18 -0.07 -0.32 -0.17 -0.06 -0.30 -0.17 14 1 0.00 0.03 -0.30 0.00 0.03 -0.34 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 0.32 0.18 0.07 -0.32 -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 -- 397.94072 480.13823 758.18725 X 1.00000 0.00007 0.00000 Y -0.00007 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18039 0.11424 Rotational constants (GHZ): 4.53520 3.75880 2.38034 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.4 (Joules/Mol) 95.30267 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.42 549.66 568.67 635.87 660.91 (Kelvin) 661.62 711.17 1235.20 1245.21 1254.76 1274.85 1411.81 1561.46 1591.05 1610.47 1627.46 1670.03 1672.69 1709.63 1723.95 1753.21 2009.23 2018.81 2039.76 2048.11 2277.56 2301.67 2404.84 2427.32 2427.46 2514.30 4750.77 4752.02 4758.36 4760.77 4773.10 4783.35 4862.74 4868.63 4887.25 4897.07 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.559 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.598 8.940 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 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 0.257338D-56 -56.589497 -130.302132 Total V=0 0.185252D+14 13.267764 30.550155 Vib (Bot) 0.646218D-69 -69.189621 -159.314990 Vib (Bot) 1 0.130374D+01 0.115191 0.265237 Vib (Bot) 2 0.472601D+00 -0.325505 -0.749504 Vib (Bot) 3 0.452512D+00 -0.344370 -0.792941 Vib (Bot) 4 0.390543D+00 -0.408331 -0.940216 Vib (Bot) 5 0.370476D+00 -0.431240 -0.992967 Vib (Bot) 6 0.369921D+00 -0.431891 -0.994467 Vib (Bot) 7 0.334185D+00 -0.476013 -1.096061 Vib (V=0) 0.465200D+01 0.667639 1.537296 Vib (V=0) 1 0.189633D+01 0.277914 0.639920 Vib (V=0) 2 0.118801D+01 0.074819 0.172276 Vib (V=0) 3 0.117436D+01 0.069803 0.160727 Vib (V=0) 4 0.113445D+01 0.054785 0.126146 Vib (V=0) 5 0.112230D+01 0.050107 0.115377 Vib (V=0) 6 0.112197D+01 0.049980 0.115082 Vib (V=0) 7 0.110140D+01 0.041944 0.096580 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136247D+06 5.134327 11.822225 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012251 0.000003199 0.000044397 2 6 -0.000021330 0.000000540 -0.000017302 3 6 -0.000011963 -0.000010988 -0.000009605 4 6 -0.000016219 0.000009244 -0.000011322 5 6 -0.000021119 -0.000026933 -0.000005347 6 6 0.000049713 0.000007523 0.000010074 7 1 -0.000011793 0.000002314 0.000005909 8 1 -0.000002776 -0.000001100 -0.000015733 9 1 -0.000010709 -0.000002536 -0.000008052 10 1 0.000004788 0.000001880 -0.000009236 11 1 -0.000002057 -0.000006145 -0.000006484 12 1 -0.000002403 -0.000002696 -0.000001824 13 1 0.000020870 0.000000803 -0.000000818 14 1 0.000006627 0.000008622 0.000007322 15 1 0.000004751 0.000011415 0.000001666 16 1 0.000001370 0.000004858 0.000016354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049713 RMS 0.000014023 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036643 RMS 0.000010256 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 --- -0.07804 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03080 0.03118 0.03762 0.03992 Eigenvalues --- 0.04923 0.04997 0.05486 0.05885 0.06444 Eigenvalues --- 0.06457 0.06622 0.06645 0.06915 0.07537 Eigenvalues --- 0.08521 0.08742 0.10157 0.13077 0.13195 Eigenvalues --- 0.14243 0.16302 0.22105 0.38559 0.38609 Eigenvalues --- 0.38961 0.39087 0.39274 0.39609 0.39768 Eigenvalues --- 0.39803 0.39882 0.40184 0.40264 0.48018 Eigenvalues --- 0.48500 0.57777 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 -0.55529 0.55509 0.15002 0.15000 -0.14997 R1 D41 D6 D21 D34 1 -0.14996 -0.11747 0.11743 0.11743 -0.11740 Angle between quadratic step and forces= 66.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027091 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.00000 0.00000 0.00005 0.00005 2.61055 R2 4.04389 0.00004 0.00000 0.00009 0.00009 4.04398 R3 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R4 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R5 2.61065 0.00000 0.00000 -0.00009 -0.00009 2.61055 R6 2.03407 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R7 4.04371 -0.00002 0.00000 0.00028 0.00028 4.04398 R8 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R9 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R10 2.61059 0.00002 0.00000 -0.00004 -0.00004 2.61055 R11 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61056 -0.00002 0.00000 -0.00001 -0.00001 2.61055 R14 2.03407 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R15 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80442 -0.00001 0.00000 0.00000 0.00000 1.80442 A2 2.08816 0.00000 0.00000 -0.00006 -0.00006 2.08810 A3 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A4 1.76380 0.00001 0.00000 0.00026 0.00026 1.76406 A5 1.59516 0.00000 0.00000 -0.00003 -0.00003 1.59512 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12355 0.00004 0.00000 0.00024 0.00024 2.12379 A8 2.05001 -0.00002 0.00000 -0.00011 -0.00011 2.04989 A9 2.05005 -0.00002 0.00000 -0.00016 -0.00016 2.04989 A10 1.80448 0.00000 0.00000 -0.00007 -0.00007 1.80442 A11 2.08817 0.00000 0.00000 -0.00007 -0.00007 2.08810 A12 2.07419 0.00001 0.00000 0.00020 0.00020 2.07439 A13 1.76441 -0.00001 0.00000 -0.00035 -0.00035 1.76406 A14 1.59508 0.00000 0.00000 0.00004 0.00004 1.59512 A15 2.00158 0.00000 0.00000 0.00007 0.00007 2.00165 A16 1.80444 -0.00001 0.00000 -0.00003 -0.00003 1.80442 A17 1.59522 0.00000 0.00000 -0.00010 -0.00010 1.59512 A18 1.76424 0.00000 0.00000 -0.00018 -0.00018 1.76406 A19 2.07416 0.00001 0.00000 0.00023 0.00023 2.07439 A20 2.08822 0.00000 0.00000 -0.00012 -0.00012 2.08810 A21 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A22 2.12360 0.00004 0.00000 0.00019 0.00019 2.12379 A23 2.05000 -0.00002 0.00000 -0.00010 -0.00010 2.04989 A24 2.04998 -0.00002 0.00000 -0.00009 -0.00009 2.04989 A25 1.80445 -0.00001 0.00000 -0.00003 -0.00003 1.80442 A26 1.59498 0.00001 0.00000 0.00014 0.00014 1.59512 A27 1.76401 0.00001 0.00000 0.00005 0.00005 1.76406 A28 2.07448 0.00000 0.00000 -0.00009 -0.00009 2.07439 A29 2.08805 0.00000 0.00000 0.00005 0.00005 2.08810 A30 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 D1 1.13037 -0.00001 0.00000 -0.00022 -0.00022 1.13015 D2 -1.63793 0.00000 0.00000 -0.00007 -0.00007 -1.63801 D3 3.07188 0.00000 0.00000 0.00006 0.00006 3.07194 D4 0.30357 0.00001 0.00000 0.00022 0.00022 0.30379 D5 -0.60081 0.00000 0.00000 -0.00018 -0.00018 -0.60100 D6 2.91407 0.00000 0.00000 -0.00003 -0.00003 2.91404 D7 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D8 -2.09712 0.00001 0.00000 0.00043 0.00043 -2.09669 D9 2.17026 0.00001 0.00000 0.00043 0.00043 2.17070 D10 -2.17103 0.00000 0.00000 0.00034 0.00034 -2.17070 D11 2.01540 0.00000 0.00000 0.00040 0.00040 2.01580 D12 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D13 2.09632 0.00000 0.00000 0.00037 0.00037 2.09669 D14 -0.00043 0.00000 0.00000 0.00043 0.00043 0.00000 D15 -2.01623 0.00000 0.00000 0.00043 0.00043 -2.01580 D16 -1.13007 0.00000 0.00000 -0.00008 -0.00008 -1.13015 D17 -3.07238 0.00002 0.00000 0.00044 0.00044 -3.07194 D18 0.60100 0.00001 0.00000 0.00000 0.00000 0.60100 D19 1.63823 0.00000 0.00000 -0.00022 -0.00022 1.63801 D20 -0.30408 0.00001 0.00000 0.00029 0.00029 -0.30379 D21 -2.91389 0.00000 0.00000 -0.00015 -0.00015 -2.91403 D22 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D23 2.09617 0.00001 0.00000 0.00052 0.00052 2.09669 D24 -2.17123 0.00001 0.00000 0.00053 0.00053 -2.17070 D25 2.17064 -0.00001 0.00000 0.00006 0.00006 2.17070 D26 -2.01607 0.00000 0.00000 0.00027 0.00027 -2.01580 D27 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D28 -2.09679 -0.00001 0.00000 0.00011 0.00011 -2.09669 D29 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D30 2.01547 0.00000 0.00000 0.00032 0.00032 2.01580 D31 1.13034 0.00000 0.00000 -0.00019 -0.00019 1.13015 D32 -1.63783 0.00000 0.00000 -0.00017 -0.00017 -1.63801 D33 -0.60086 0.00000 0.00000 -0.00014 -0.00014 -0.60100 D34 2.91416 0.00000 0.00000 -0.00012 -0.00012 2.91403 D35 3.07244 -0.00001 0.00000 -0.00050 -0.00050 3.07194 D36 0.30427 -0.00001 0.00000 -0.00048 -0.00048 0.30379 D37 -1.13001 0.00001 0.00000 -0.00014 -0.00014 -1.13015 D38 0.60102 0.00001 0.00000 -0.00002 -0.00002 0.60100 D39 -3.07174 0.00000 0.00000 -0.00021 -0.00021 -3.07194 D40 1.63816 0.00000 0.00000 -0.00016 -0.00016 1.63801 D41 -2.91399 0.00000 0.00000 -0.00004 -0.00004 -2.91404 D42 -0.30356 0.00000 0.00000 -0.00023 -0.00023 -0.30379 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001058 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-4.012326D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1399 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3857 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.643 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.853 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0585 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3958 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6894 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6707 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4568 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4594 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3894 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6432 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8422 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0932 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3915 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.682 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3871 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3994 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0837 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8404 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.646 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.683 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6731 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4562 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4554 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3875 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3858 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0701 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8588 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6364 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6886 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7655 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8467 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0057 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3935 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.424 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9638 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0213 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1561 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.347 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.474 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0229 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1102 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0246 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5215 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7482 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0343 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4348 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8635 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4227 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9535 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0179 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1017 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4023 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3683 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5121 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0161 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1374 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0178 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4782 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7637 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8408 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4267 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9688 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0377 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4332 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7448 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4357 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9976 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8599 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9596 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3929 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RHF|3-21G|C6H10|IR511|29-Nov-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-2.1693032249,-1.649982389,2.0942131727|C,-1.8 920390881,-0.31881877,2.3380390465|C,-1.9637069194,0.6319436957,1.3383 187132|C,-0.4159226825,0.0434777622,-0.0170314409|C,0.1187649409,-1.08 29689966,0.5776735543|C,-0.6210233996,-2.2383938505,0.7392522467|H,-2. 041316507,-2.3716337805,2.8791772009|H,-1.2929915351,-0.0867485472,3.2 016851385|H,0.9744380548,-0.9481268043,1.2166112475|H,-1.3424817365,-2 .5014218939,-0.0119457027|H,-0.1945466266,-3.0730981593,1.2633921031|H ,-2.9284704276,-1.8982411252,1.3758674175|H,-1.6797702749,1.6461135551 ,1.5484653625|H,-2.7103842476,0.5244451718,0.5734879821|H,-1.124792629 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 14:45:31 2013.