Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7236. 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 19-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cop e Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.74233 5.03828 0.28523 C -4.83494 3.85057 -0.27421 C -4.28618 2.57507 0.31628 C -3.19833 2.23571 -0.73867 C -3.37999 3.39667 -1.68514 C -2.48234 4.33348 -1.90611 H -5.13879 5.91834 -0.1843 H -5.31773 3.74821 -1.23142 H -4.33135 3.44066 -2.18789 H -1.52218 4.32345 -1.42354 H -2.66717 5.14762 -2.58077 H -4.2684 5.17992 1.23928 H -5.03076 1.78763 0.37962 H -3.86892 2.71526 1.30771 H -2.20403 2.19588 -0.30684 H -3.39293 1.2767 -1.20867 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.84334 0.95429 -0.75352 C -3.025 2.11525 -1.69999 C -2.12735 3.05206 -1.92096 C -4.38734 3.75687 0.27038 C -4.47994 2.56915 -0.28906 C -3.93119 1.29365 0.30143 H -3.03794 -0.00472 -1.22352 H -3.97636 2.15925 -2.20273 H -4.96274 2.46679 -1.24626 H -3.51393 1.43384 1.29287 H -4.67576 0.50621 0.36477 H -1.84903 0.91446 -0.32168 H -2.31217 3.8662 -2.59562 H -1.16719 3.04203 -1.43839 H -3.91341 3.8985 1.22444 H -4.7838 4.63692 -0.19915 Iteration 1 RMS(Cart)= 0.07174813 RMS(Int)= 0.62641509 Iteration 2 RMS(Cart)= 0.04809484 RMS(Int)= 0.62386669 Iteration 3 RMS(Cart)= 0.04613707 RMS(Int)= 0.62422713 Iteration 4 RMS(Cart)= 0.04104130 RMS(Int)= 0.62745071 Iteration 5 RMS(Cart)= 0.03685836 RMS(Int)= 0.63276858 Iteration 6 RMS(Cart)= 0.03351446 RMS(Int)= 0.63901552 Iteration 7 RMS(Cart)= 0.03184669 RMS(Int)= 0.64369700 Iteration 8 RMS(Cart)= 0.00312142 RMS(Int)= 0.64571632 Iteration 9 RMS(Cart)= 0.00124375 RMS(Int)= 0.64647047 Iteration 10 RMS(Cart)= 0.00046974 RMS(Int)= 0.64674999 Iteration 11 RMS(Cart)= 0.00018041 RMS(Int)= 0.64685368 Iteration 12 RMS(Cart)= 0.00007109 RMS(Int)= 0.64689227 Iteration 13 RMS(Cart)= 0.00002901 RMS(Int)= 0.64690668 Iteration 14 RMS(Cart)= 0.00001234 RMS(Int)= 0.64691210 Iteration 15 RMS(Cart)= 0.00000547 RMS(Int)= 0.64691415 Iteration 16 RMS(Cart)= 0.00000251 RMS(Int)= 0.64691494 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691524 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691536 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.64691541 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691543 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691544 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691544 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691544 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691544 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691544 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691544 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691544 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6645 0.1821 0.1773 0.9738 2 6.0960 4.5484 -1.5807 -1.5477 0.9791 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0095 0.0095 5 2.8514 2.6736 -0.1821 -0.1778 0.9762 6 2.0351 2.0351 0.0000 0.0000 7 2.9346 4.4822 1.5807 1.5477 0.9791 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0096 -0.0096 10 2.8513 2.6736 -0.1821 -0.1778 0.9762 11 2.0499 2.0404 -0.0095 -0.0095 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6645 0.1821 0.1773 0.9739 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1190 1.4261 0.3132 0.3072 0.9808 18 2.1270 2.1096 -0.0797 -0.0174 0.2180 19 2.1262 2.0908 -0.0783 -0.0354 0.4522 20 1.7120 1.7274 0.1144 0.0154 0.1345 21 1.8996 1.9247 0.0303 0.0251 0.8269 22 2.0299 2.0090 -0.0750 -0.0209 0.2786 23 2.1784 2.1786 0.0000 0.0002 24 2.0888 2.0530 -0.0364 -0.0357 0.9813 25 2.0159 2.0515 0.0364 0.0356 0.9786 26 1.7453 1.4393 -0.3130 -0.3061 0.9777 27 1.9677 2.0947 0.0796 0.1270 1.5943 28 1.9696 2.0756 0.0783 0.1060 1.3528 29 1.9408 1.9081 -0.1144 -0.0327 0.2854 30 1.9602 1.9181 -0.0303 -0.0422 1.3911 31 1.8799 1.9459 0.0750 0.0660 0.8799 32 1.7453 1.4391 -0.3132 -0.3062 0.9778 33 1.9603 1.9181 -0.0303 -0.0422 1.3907 34 1.9408 1.9082 -0.1144 -0.0326 0.2850 35 1.9696 2.0756 0.0783 0.1060 1.3532 36 1.9677 2.0947 0.0797 0.1270 1.5946 37 1.8799 1.9459 0.0750 0.0660 0.8801 38 2.1784 2.1786 0.0000 0.0002 39 2.0160 2.0516 0.0364 0.0356 0.9787 40 2.0887 2.0530 -0.0364 -0.0357 0.9813 41 1.1193 1.4263 0.3130 0.3070 0.9808 42 1.8996 1.9247 0.0303 0.0251 0.8267 43 1.7119 1.7273 0.1144 0.0155 0.1351 44 2.1263 2.0908 -0.0783 -0.0354 0.4526 45 2.1270 2.1096 -0.0796 -0.0174 0.2181 46 2.0299 2.0090 -0.0750 -0.0209 0.2787 47 1.6734 1.8367 0.1638 0.1633 0.9972 48 -1.4499 -1.2932 0.1638 0.1567 0.9566 49 3.1264 -2.7790 -2.6731 -5.9054 2.2092 50 0.0032 0.3743 0.4685 0.3711 0.7922 51 -0.0189 -0.0600 -0.0331 -0.0410 1.2413 52 3.1410 3.0933 -0.0330 -0.0477 1.4428 53 0.0001 0.0000 0.0000 0.0000 54 -2.0417 -2.0732 -0.0255 -0.0314 1.2314 55 2.1221 2.0967 -0.0200 -0.0254 1.2730 56 -2.1220 -2.0966 0.0199 0.0254 1.2742 57 2.1194 2.1133 -0.0056 -0.0060 58 0.0001 0.0000 0.0000 0.0000 59 2.0418 2.0732 0.0255 0.0314 1.2318 60 0.0000 0.0000 0.0000 0.0000 61 -2.1193 -2.1133 0.0055 0.0060 62 -2.0015 -1.8434 0.1642 0.1581 0.9630 63 2.2193 2.5548 -2.6727 0.3354 -0.1255 64 0.0845 0.0522 -0.0325 -0.0322 0.9911 65 1.1225 1.2865 0.1635 0.1641 1.0036 66 -0.9399 -0.5985 0.4681 0.3414 0.7293 67 -3.0748 -3.1011 -0.0332 -0.0263 0.7905 68 0.0000 0.0000 0.0000 0.0000 69 2.0928 2.0611 -0.0255 -0.0317 1.2424 70 -2.0822 -2.0809 -0.0199 0.0013 -0.0636 71 2.0822 2.0810 0.0200 -0.0012 -0.0596 72 -2.1082 -2.1411 -0.0055 -0.0329 73 0.0000 0.0000 0.0000 0.0000 74 -2.0928 -2.0611 0.0255 0.0317 1.2419 75 0.0000 0.0000 0.0000 0.0000 76 2.1082 2.1411 0.0056 0.0329 77 2.0009 1.8432 -0.1638 -0.1577 0.9629 78 -1.1223 -1.2867 -0.1638 -0.1644 1.0036 79 -0.0850 -0.0523 0.0331 0.0328 0.9910 80 3.0749 3.1010 0.0330 0.0261 0.7893 81 -2.2199 -2.5549 2.6731 -0.3350 -0.1253 82 0.9401 0.5984 -0.4685 -0.3417 0.7294 83 -1.6731 -1.8368 -0.1642 -0.1637 0.9972 84 0.0194 0.0599 0.0325 0.0405 1.2449 85 -3.1262 2.7789 2.6727 5.9050 2.2093 86 1.4494 1.2931 -0.1635 -0.1563 0.9564 87 -3.1413 -3.0934 0.0332 0.0479 1.4402 88 -0.0037 -0.3744 -0.4681 -0.3708 0.7920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4069 3.2259 1.5529 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3719 1.5529 3.2259 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.7111 64.1117 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.8734 121.8684 112.7407 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.7955 121.8247 112.8497 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.9726 98.0911 111.1986 estimate D2E/DX2 ! ! A5 A(6,1,12) 110.2757 108.8383 112.3148 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.1094 116.3065 107.7122 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8229 124.8139 124.8114 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.631 119.6772 115.5069 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.5428 115.5013 119.6734 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.4634 100.0 64.1284 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0163 112.7412 121.8678 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.9213 112.8505 121.8255 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.327 111.1983 98.0835 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.8981 112.3133 108.8409 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.4936 107.7127 116.3063 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4548 100.0 64.1117 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.8974 112.3148 108.8383 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.3305 111.1986 98.0911 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.9223 112.8497 121.8247 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.0181 112.7407 121.8684 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.4942 107.7122 116.3065 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8227 124.8114 124.8139 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5476 115.5069 119.6772 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6265 119.6734 115.5013 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7195 64.1284 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.2763 108.8409 112.3133 estimate D2E/DX2 ! ! A27 A(1,6,11) 98.9693 98.0835 111.1983 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.7946 121.8255 112.8505 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.8723 121.8678 112.7412 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.109 116.3063 107.7127 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.2343 95.8771 114.6443 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.0945 -83.0715 -64.3023 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.2265 179.1293 -127.1892 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.4448 0.1806 53.8643 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -3.4361 -1.0854 -4.873 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 177.2351 179.966 176.1804 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0022 0.0034 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.7833 -116.9826 -119.9074 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.1333 121.5897 119.3016 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.129 -121.582 -119.3013 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.0855 121.432 120.7913 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0021 0.0042 0.0004 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.7857 116.9873 119.9071 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0002 0.0013 -0.0003 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.0832 -121.4264 -120.7912 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.6172 -114.6756 -95.8619 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.3768 127.1581 -179.1159 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 2.9933 4.8403 1.113 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.7121 64.3124 83.0438 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -34.2939 -53.854 -0.2102 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -177.6774 -176.1717 -179.9813 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.002 0.0 0.0034 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.0933 119.9071 116.9873 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.2287 -119.3013 -121.582 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.2335 119.3016 121.5897 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.6753 -120.7912 -121.4264 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0027 0.0004 0.0042 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.0912 -119.9074 -116.9826 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0001 -0.0003 0.0013 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.6781 120.7913 121.432 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.6088 114.6443 95.8771 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.7206 -64.3023 -83.0715 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -2.9963 -4.873 -1.0854 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 177.6743 176.1804 179.966 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.3858 -127.1892 179.1293 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 34.2848 53.8643 0.1806 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.2425 -95.8619 -114.6756 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 3.4331 1.113 4.8403 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 159.2171 -179.1159 127.1581 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.0864 83.0438 64.3124 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -177.238 -179.9813 -176.1717 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.454 -0.2102 -53.854 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 -4.397426 5.059377 0.031343 2 6 0 -4.810421 3.745639 -0.271239 3 6 0 -4.612488 2.623247 0.567045 4 6 0 -2.950896 2.104959 -1.044278 5 6 0 -3.408922 3.308489 -1.630253 6 6 0 -2.711213 4.533459 -1.603648 7 1 0 -4.848456 5.908639 -0.459155 8 1 0 -5.303860 3.581941 -1.214380 9 1 0 -4.365814 3.289425 -2.124003 10 1 0 -1.729257 4.582000 -1.157361 11 1 0 -2.926370 5.309195 -2.322822 12 1 0 -3.939728 5.271437 0.985975 13 1 0 -5.345799 1.831458 0.591435 14 1 0 -4.154276 2.768000 1.533924 15 1 0 -1.977824 2.089116 -0.576669 16 1 0 -3.183627 1.157068 -1.505364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409975 0.000000 3 C 2.503589 1.414801 0.000000 4 C 3.460925 2.597548 2.371893 0.000000 5 C 2.608381 2.000555 2.597354 1.414793 0.000000 6 C 2.406887 2.608189 3.460587 2.503589 1.409985 7 H 1.079473 2.171480 3.450009 4.290814 3.194449 8 H 2.134542 1.076938 2.137888 2.783317 1.959213 9 H 2.789130 1.959219 2.783232 2.137934 1.076938 10 H 2.959735 3.313349 3.888870 2.764222 2.160261 11 H 2.787205 3.194268 4.290529 3.449986 2.171481 12 H 1.079712 2.160267 2.764239 3.889255 3.313543 13 H 3.410656 2.166778 1.079477 2.913061 3.296818 14 H 2.750869 2.155207 1.079706 2.921451 3.295405 15 H 3.878996 3.295598 2.921444 1.079712 2.155215 16 H 4.366096 3.297002 2.913110 1.079473 2.166787 6 7 8 9 10 6 C 0.000000 7 H 2.787255 0.000000 8 H 2.789038 2.488228 0.000000 9 H 2.134501 3.140850 1.338996 0.000000 10 H 1.079706 3.460760 3.712298 3.091371 0.000000 11 H 1.079477 2.743538 3.140781 2.488171 1.822139 12 H 2.959731 1.822145 3.091410 3.712396 3.155217 13 H 4.365804 4.239633 2.515337 3.234137 4.868587 14 H 3.878613 3.783895 3.088238 3.700954 4.051460 15 H 2.750883 4.779445 3.701043 3.088281 2.571665 16 H 3.410696 5.142337 3.234203 2.515398 3.737172 11 12 13 14 15 11 H 0.000000 12 H 3.460702 0.000000 13 H 5.142099 3.737132 0.000000 14 H 4.779112 2.571668 1.784690 0.000000 15 H 3.783874 4.051925 3.574089 3.106836 0.000000 16 H 4.239643 4.868932 3.086480 3.574148 1.784699 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 1.205623 1.245388 -0.199658 2 6 0 1.000278 -0.000564 0.427609 3 6 0 1.183749 -1.258099 -0.194166 4 6 0 -1.188141 -1.254185 -0.194094 5 6 0 -1.000274 0.002727 0.427610 6 6 0 -1.201260 1.249363 -0.199735 7 1 0 1.375434 2.137807 0.383448 8 1 0 0.669504 0.004707 1.452478 9 1 0 -0.669490 0.006986 1.452480 10 1 0 -1.575336 1.286503 -1.211888 11 1 0 -1.368100 2.142371 0.383334 12 1 0 1.579877 1.281296 -1.211796 13 1 0 1.539642 -2.098645 0.382109 14 1 0 1.551143 -1.290210 -1.208935 15 1 0 -1.555689 -1.285085 -1.208851 16 1 0 -1.546833 -2.093503 0.382228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3209051 3.9206586 2.3853347 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 228.6523953287 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= 7.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724320. 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) = -231.440043925 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0015 ********************************************************************** 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 -- -11.17382 -11.17357 -11.17310 -11.17243 -11.16906 Alpha occ. eigenvalues -- -11.16819 -1.11055 -1.01777 -0.92897 -0.88009 Alpha occ. eigenvalues -- -0.81993 -0.71531 -0.66651 -0.61307 -0.60522 Alpha occ. eigenvalues -- -0.56926 -0.54027 -0.53874 -0.51154 -0.49114 Alpha occ. eigenvalues -- -0.45367 -0.27208 -0.24857 Alpha virt. eigenvalues -- 0.10727 0.11264 0.24317 0.29488 0.31173 Alpha virt. eigenvalues -- 0.31979 0.34903 0.35039 0.36257 0.36609 Alpha virt. eigenvalues -- 0.37158 0.39928 0.48483 0.50204 0.54438 Alpha virt. eigenvalues -- 0.58010 0.62542 0.82514 0.85923 0.95219 Alpha virt. eigenvalues -- 0.96850 0.98169 1.02395 1.03009 1.04027 Alpha virt. eigenvalues -- 1.04672 1.07236 1.11021 1.16489 1.23106 Alpha virt. eigenvalues -- 1.23354 1.26073 1.26844 1.31680 1.32257 Alpha virt. eigenvalues -- 1.35998 1.36219 1.36977 1.37548 1.38238 Alpha virt. eigenvalues -- 1.45048 1.45668 1.60619 1.62650 1.73063 Alpha virt. eigenvalues -- 1.77814 1.83147 2.06958 2.13515 2.38649 Alpha virt. eigenvalues -- 3.02346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280735 0.497685 -0.074904 -0.004444 -0.064083 -0.008892 2 C 0.497685 5.854726 0.439604 -0.060038 -0.503313 -0.064096 3 C -0.074904 0.439604 5.259149 0.071800 -0.060062 -0.004453 4 C -0.004444 -0.060038 0.071800 5.259054 0.439621 -0.074906 5 C -0.064083 -0.503313 -0.060062 0.439621 5.854735 0.497674 6 C -0.008892 -0.064096 -0.004453 -0.074906 0.497674 5.280804 7 H 0.391551 -0.049178 0.002065 -0.000028 0.000879 -0.001279 8 H -0.044348 0.420212 -0.044162 0.001359 -0.039486 0.001746 9 H 0.001747 -0.039485 0.001358 -0.044152 0.420211 -0.044357 10 H -0.000454 0.001140 0.000110 0.000305 -0.051951 0.396114 11 H -0.001280 0.000877 -0.000028 0.002065 -0.049178 0.391555 12 H 0.396113 -0.051947 0.000305 0.000110 0.001139 -0.000454 13 H 0.002039 -0.048440 0.390935 -0.002170 0.000393 -0.000015 14 H 0.000059 -0.053787 0.394328 -0.001665 0.001310 0.000178 15 H 0.000177 0.001309 -0.001665 0.394327 -0.053783 0.000059 16 H -0.000015 0.000394 -0.002169 0.390933 -0.048439 0.002039 7 8 9 10 11 12 1 C 0.391551 -0.044348 0.001747 -0.000454 -0.001280 0.396113 2 C -0.049178 0.420212 -0.039485 0.001140 0.000877 -0.051947 3 C 0.002065 -0.044162 0.001358 0.000110 -0.000028 0.000305 4 C -0.000028 0.001359 -0.044152 0.000305 0.002065 0.000110 5 C 0.000879 -0.039486 0.420211 -0.051951 -0.049178 0.001139 6 C -0.001279 0.001746 -0.044357 0.396114 0.391555 -0.000454 7 H 0.464638 -0.000882 0.000126 0.000004 -0.000125 -0.023700 8 H -0.000882 0.481881 -0.020623 -0.000069 0.000127 0.001971 9 H 0.000126 -0.020623 0.481881 0.001971 -0.000882 -0.000069 10 H 0.000004 -0.000069 0.001971 0.465590 -0.023701 -0.000148 11 H -0.000125 0.000127 -0.000882 -0.023701 0.464640 0.000004 12 H -0.023700 0.001971 -0.000069 -0.000148 0.000004 0.465580 13 H -0.000052 -0.001778 0.000102 0.000001 0.000000 -0.000002 14 H 0.000024 0.002178 -0.000072 -0.000016 0.000001 0.001579 15 H 0.000001 -0.000072 0.002177 0.001579 0.000024 -0.000016 16 H 0.000000 0.000102 -0.001777 -0.000002 -0.000052 0.000001 13 14 15 16 1 C 0.002039 0.000059 0.000177 -0.000015 2 C -0.048440 -0.053787 0.001309 0.000394 3 C 0.390935 0.394328 -0.001665 -0.002169 4 C -0.002170 -0.001665 0.394327 0.390933 5 C 0.000393 0.001310 -0.053783 -0.048439 6 C -0.000015 0.000178 0.000059 0.002039 7 H -0.000052 0.000024 0.000001 0.000000 8 H -0.001778 0.002178 -0.000072 0.000102 9 H 0.000102 -0.000072 0.002177 -0.001777 10 H 0.000001 -0.000016 0.001579 -0.000002 11 H 0.000000 0.000001 0.000024 -0.000052 12 H -0.000002 0.001579 -0.000016 0.000001 13 H 0.473298 -0.028548 0.000009 -0.000111 14 H -0.028548 0.476700 -0.000157 0.000009 15 H 0.000009 -0.000157 0.476688 -0.028547 16 H -0.000111 0.000009 -0.028547 0.473291 Mulliken charges: 1 1 C -0.371687 2 C -0.345663 3 C -0.372210 4 C -0.372168 5 C -0.345668 6 C -0.371715 7 H 0.215955 8 H 0.241845 9 H 0.241844 10 H 0.209527 11 H 0.215954 12 H 0.209535 13 H 0.214340 14 H 0.207879 15 H 0.207889 16 H 0.214344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053804 2 C -0.103818 3 C 0.050009 4 C 0.050065 5 C -0.103825 6 C 0.053765 Electronic spatial extent (au): = 591.8714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1646 Z= 0.3103 Tot= 0.3513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0870 YY= -36.9534 ZZ= -36.6467 XY= 0.0114 XZ= -0.0002 YZ= -0.0977 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1913 YY= 1.9423 ZZ= 2.2490 XY= 0.0114 XZ= -0.0002 YZ= -0.0977 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0115 YYY= 2.4464 ZZZ= -0.1744 XYY= 0.0114 XXY= -2.2169 XXZ= -5.9701 XZZ= 0.0003 YZZ= 0.2195 YYZ= 2.8323 XYZ= 0.0145 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.4730 YYYY= -330.2941 ZZZZ= -90.9889 XXXY= 0.1580 XXXZ= -0.0069 YYYX= -0.0390 YYYZ= 0.5904 ZZZX= -0.0004 ZZZY= -0.2379 XXYY= -104.4378 XXZZ= -74.8098 YYZZ= -71.6489 XXYZ= -1.2859 YYXZ= 0.0052 ZZXY= 0.0016 N-N= 2.286523953287D+02 E-N=-9.952534284115D+02 KE= 2.310942524362D+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 -0.032155737 -0.049416186 0.007009344 2 6 -0.092172759 0.061541789 0.125802006 3 6 -0.002546488 0.028336380 -0.011772726 4 6 -0.002590588 0.028364245 -0.011729789 5 6 0.136885206 -0.009875907 -0.096312356 6 6 -0.009035068 -0.056622977 -0.015416237 7 1 0.009328660 -0.006396610 -0.008018958 8 1 -0.031812016 0.012327942 0.041848712 9 1 0.043018473 -0.011021987 -0.030712082 10 1 -0.006686748 -0.000862535 0.003754164 11 1 -0.009422366 -0.000550827 0.010163962 12 1 0.003185931 -0.003943365 -0.005824681 13 1 0.009676310 -0.004259390 -0.015738029 14 1 0.005867908 0.002537838 -0.006635584 15 1 -0.005436604 0.006062441 0.004320061 16 1 -0.016104115 0.003779149 0.009262193 ------------------------------------------------------------------- Cartesian Forces: Max 0.136885206 RMS 0.038834874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105047944 RMS 0.031789997 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 --- 0.00753 0.01811 0.01925 0.01925 0.03304 Eigenvalues --- 0.03358 0.03874 0.04297 0.05172 0.05190 Eigenvalues --- 0.05214 0.05318 0.05656 0.06086 0.07336 Eigenvalues --- 0.07616 0.07683 0.08000 0.08241 0.08803 Eigenvalues --- 0.08815 0.10244 0.10367 0.12375 0.15991 Eigenvalues --- 0.15999 0.17497 0.21965 0.36028 0.36029 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36058 0.36367 0.36367 0.38794 0.41464 Eigenvalues --- 0.42615 0.437601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D11 D15 D12 1 0.22669 0.22560 0.22333 0.22333 0.22106 D26 D30 D27 D23 D28 1 0.22001 0.22001 0.21333 0.19995 0.19995 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06663 -0.06663 0.01840 0.05656 2 R2 -0.57845 0.57845 0.00000 0.01811 3 R3 0.00422 -0.00422 -0.02516 0.01925 4 R4 0.00349 -0.00349 0.00153 0.01925 5 R5 -0.06664 0.06664 -0.00002 0.03304 6 R6 0.00000 0.00000 -0.06476 0.03358 7 R7 0.57845 -0.57845 0.00002 0.03874 8 R8 -0.00422 0.00422 0.06592 0.04297 9 R9 -0.00350 0.00350 0.00974 0.05172 10 R10 -0.06663 0.06663 -0.00023 0.05190 11 R11 -0.00349 0.00349 0.00000 0.05214 12 R12 -0.00422 0.00422 -0.00341 0.05318 13 R13 0.06664 -0.06664 0.00000 0.00753 14 R14 0.00000 0.00000 -0.00403 0.06086 15 R15 0.00350 -0.00350 0.00000 0.07336 16 R16 0.00422 -0.00422 -0.00812 0.07616 17 A1 0.11300 -0.11300 -0.00333 0.07683 18 A2 -0.01868 0.01868 0.00000 0.08000 19 A3 -0.02508 0.02508 -0.00122 0.08241 20 A4 0.03630 -0.03630 0.00311 0.08803 21 A5 0.00804 -0.00804 -0.00006 0.08815 22 A6 -0.02089 0.02089 -0.00002 0.10244 23 A7 0.00006 -0.00006 -0.07505 0.10367 24 A8 -0.01329 0.01329 0.00000 0.12375 25 A9 0.01323 -0.01323 0.00048 0.15991 26 A10 -0.11276 0.11276 0.00001 0.15999 27 A11 0.03853 -0.03853 0.00001 0.17497 28 A12 0.02993 -0.02993 0.05029 0.21965 29 A13 -0.03847 0.03847 0.00076 0.36028 30 A14 -0.00910 0.00910 -0.00272 0.36029 31 A15 0.02870 -0.02870 0.00014 0.36030 32 A16 -0.11281 0.11281 -0.00272 0.36030 33 A17 -0.00911 0.00911 -0.00068 0.36056 34 A18 -0.03845 0.03845 -0.00322 0.36058 35 A19 0.02993 -0.02993 0.00007 0.36058 36 A20 0.03854 -0.03854 -0.00321 0.36058 37 A21 0.02871 -0.02871 -0.01197 0.36367 38 A22 0.00008 -0.00008 -0.01198 0.36367 39 A23 0.01322 -0.01322 0.00000 0.38794 40 A24 -0.01329 0.01329 -0.00001 0.41464 41 A25 0.11295 -0.11295 -0.00948 0.42615 42 A26 0.00803 -0.00803 -0.06473 0.43760 43 A27 0.03633 -0.03633 0.000001000.00000 44 A28 -0.02508 0.02508 0.000001000.00000 45 A29 -0.01869 0.01869 0.000001000.00000 46 A30 -0.02089 0.02089 0.000001000.00000 47 D1 0.05667 -0.05667 0.000001000.00000 48 D2 0.05637 -0.05637 0.000001000.00000 49 D3 0.16702 -0.16702 0.000001000.00000 50 D4 0.16671 -0.16671 0.000001000.00000 51 D5 -0.01434 0.01434 0.000001000.00000 52 D6 -0.01465 0.01465 0.000001000.00000 53 D7 -0.00001 0.00001 0.000001000.00000 54 D8 -0.01214 0.01214 0.000001000.00000 55 D9 -0.01070 0.01070 0.000001000.00000 56 D10 0.01067 -0.01067 0.000001000.00000 57 D11 -0.00145 0.00145 0.000001000.00000 58 D12 -0.00001 0.00001 0.000001000.00000 59 D13 0.01212 -0.01212 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00144 -0.00144 0.000001000.00000 62 D16 0.05705 -0.05705 0.000001000.00000 63 D17 0.16329 -0.16329 0.000001000.00000 64 D18 -0.01268 0.01268 0.000001000.00000 65 D19 0.05719 -0.05719 0.000001000.00000 66 D20 0.16344 -0.16344 0.000001000.00000 67 D21 -0.01253 0.01253 0.000001000.00000 68 D22 0.00001 -0.00001 0.000001000.00000 69 D23 -0.00683 0.00683 0.000001000.00000 70 D24 -0.00217 0.00217 0.000001000.00000 71 D25 0.00219 -0.00219 0.000001000.00000 72 D26 -0.00465 0.00465 0.000001000.00000 73 D27 0.00001 -0.00001 0.000001000.00000 74 D28 0.00685 -0.00685 0.000001000.00000 75 D29 0.00001 -0.00001 0.000001000.00000 76 D30 0.00467 -0.00467 0.000001000.00000 77 D31 -0.05690 0.05690 0.000001000.00000 78 D32 -0.05731 0.05731 0.000001000.00000 79 D33 0.01287 -0.01287 0.000001000.00000 80 D34 0.01246 -0.01246 0.000001000.00000 81 D35 -0.16315 0.16315 0.000001000.00000 82 D36 -0.16356 0.16356 0.000001000.00000 83 D37 -0.05682 0.05682 0.000001000.00000 84 D38 0.01415 -0.01415 0.000001000.00000 85 D39 -0.16716 0.16716 0.000001000.00000 86 D40 -0.05624 0.05624 0.000001000.00000 87 D41 0.01472 -0.01472 0.000001000.00000 88 D42 -0.16658 0.16658 0.000001000.00000 RFO step: Lambda0=6.201635122D-02 Lambda=-1.07683564D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.101 Iteration 1 RMS(Cart)= 0.03353824 RMS(Int)= 0.00288637 Iteration 2 RMS(Cart)= 0.00407605 RMS(Int)= 0.00026919 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00026918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66447 -0.07804 0.00000 0.01560 0.01561 2.68007 R2 4.54836 0.10505 0.00000 -0.16480 -0.16487 4.38349 R3 2.03991 -0.00529 0.00000 0.00087 0.00087 2.04078 R4 2.04036 -0.00457 0.00000 0.00070 0.00070 2.04106 R5 2.67359 -0.05021 0.00000 -0.02749 -0.02750 2.64608 R6 2.03512 -0.02395 0.00000 -0.00257 -0.00257 2.03255 R7 4.48223 0.08141 0.00000 0.22732 0.22739 4.70962 R8 2.03992 -0.00380 0.00000 -0.00185 -0.00185 2.03806 R9 2.04035 -0.00311 0.00000 -0.00153 -0.00153 2.03882 R10 2.67357 -0.05023 0.00000 -0.02749 -0.02750 2.64607 R11 2.04036 -0.00312 0.00000 -0.00153 -0.00153 2.03883 R12 2.03991 -0.00380 0.00000 -0.00185 -0.00185 2.03805 R13 2.66448 -0.07802 0.00000 0.01560 0.01561 2.68009 R14 2.03512 -0.02395 0.00000 -0.00257 -0.00257 2.03255 R15 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04105 R16 2.03992 -0.00529 0.00000 0.00087 0.00087 2.04079 A1 1.42613 0.03636 0.00000 0.04861 0.04852 1.47465 A2 2.10964 -0.00265 0.00000 -0.00717 -0.00830 2.10134 A3 2.09083 -0.00643 0.00000 -0.00995 -0.01033 2.08049 A4 1.72740 0.01319 0.00000 0.01539 0.01572 1.74312 A5 1.92467 -0.04798 0.00000 -0.00799 -0.00790 1.91677 A6 2.00904 0.00783 0.00000 -0.00599 -0.00636 2.00268 A7 2.17857 0.04632 0.00000 0.00588 0.00589 2.18446 A8 2.05305 -0.02360 0.00000 -0.00759 -0.00761 2.04544 A9 2.05151 -0.02298 0.00000 0.00164 0.00162 2.05313 A10 1.43926 0.04238 0.00000 -0.02782 -0.02785 1.41141 A11 2.09468 -0.00829 0.00000 0.01174 0.01119 2.10587 A12 2.07557 -0.00936 0.00000 0.00829 0.00770 2.08327 A13 1.90812 0.00814 0.00000 -0.01193 -0.01180 1.89632 A14 1.91808 -0.04766 0.00000 -0.01379 -0.01365 1.90444 A15 1.94593 0.01425 0.00000 0.01219 0.01175 1.95768 A16 1.43911 0.04239 0.00000 -0.02784 -0.02786 1.41125 A17 1.91807 -0.04765 0.00000 -0.01379 -0.01365 1.90442 A18 1.90818 0.00813 0.00000 -0.01193 -0.01179 1.89639 A19 2.07559 -0.00937 0.00000 0.00829 0.00770 2.08329 A20 2.09471 -0.00829 0.00000 0.01174 0.01119 2.10590 A21 1.94594 0.01425 0.00000 0.01219 0.01175 1.95769 A22 2.17857 0.04632 0.00000 0.00588 0.00589 2.18446 A23 2.05159 -0.02299 0.00000 0.00163 0.00161 2.05320 A24 2.05297 -0.02358 0.00000 -0.00759 -0.00761 2.04536 A25 1.42627 0.03636 0.00000 0.04859 0.04850 1.47478 A26 1.92468 -0.04798 0.00000 -0.00800 -0.00791 1.91678 A27 1.72734 0.01320 0.00000 0.01540 0.01573 1.74307 A28 2.09081 -0.00642 0.00000 -0.00995 -0.01033 2.08048 A29 2.10962 -0.00266 0.00000 -0.00718 -0.00830 2.10132 A30 2.00903 0.00782 0.00000 -0.00599 -0.00636 2.00267 D1 1.83668 -0.06549 0.00000 0.00021 0.00017 1.83685 D2 -1.29319 -0.03886 0.00000 0.00826 0.00821 -1.28498 D3 -2.77903 -0.02851 0.00000 0.04733 0.04712 -2.73190 D4 0.37428 -0.00188 0.00000 0.05538 0.05517 0.42945 D5 -0.05997 -0.03010 0.00000 -0.01717 -0.01706 -0.07703 D6 3.09334 -0.00347 0.00000 -0.00912 -0.00901 3.08433 D7 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D8 -2.07316 -0.00380 0.00000 -0.00569 -0.00547 -2.07863 D9 2.09672 -0.00014 0.00000 -0.00371 -0.00321 2.09352 D10 -2.09665 0.00015 0.00000 0.00370 0.00320 -2.09345 D11 2.11334 -0.00365 0.00000 -0.00199 -0.00227 2.11107 D12 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D13 2.07320 0.00380 0.00000 0.00569 0.00546 2.07867 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11330 0.00365 0.00000 0.00199 0.00226 -2.11104 D16 -1.84337 0.06272 0.00000 0.03831 0.03825 -1.80512 D17 2.55476 0.02979 0.00000 0.06724 0.06741 2.62217 D18 0.05224 0.03061 0.00000 0.00795 0.00780 0.06005 D19 1.28652 0.03611 0.00000 0.03021 0.03011 1.31663 D20 -0.59854 0.00318 0.00000 0.05914 0.05928 -0.53927 D21 -3.10106 0.00400 0.00000 -0.00015 -0.00033 -3.10139 D22 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D23 2.06112 0.00237 0.00000 -0.00122 -0.00114 2.05998 D24 -2.08093 -0.00547 0.00000 -0.00280 -0.00284 -2.08377 D25 2.08102 0.00547 0.00000 0.00280 0.00285 2.08386 D26 -2.14109 0.00784 0.00000 0.00158 0.00170 -2.13938 D27 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D28 -2.06108 -0.00237 0.00000 0.00123 0.00115 -2.05993 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14114 -0.00784 0.00000 -0.00157 -0.00170 2.13944 D31 1.84322 -0.06271 0.00000 -0.03826 -0.03819 1.80503 D32 -1.28667 -0.03610 0.00000 -0.03025 -0.03015 -1.31682 D33 -0.05230 -0.03060 0.00000 -0.00788 -0.00774 -0.06003 D34 3.10100 -0.00399 0.00000 0.00013 0.00031 3.10131 D35 -2.55491 -0.02979 0.00000 -0.06719 -0.06736 -2.62227 D36 0.59838 -0.00318 0.00000 -0.05918 -0.05932 0.53906 D37 -1.83683 0.06550 0.00000 -0.00026 -0.00022 -1.83704 D38 0.05992 0.03010 0.00000 0.01711 0.01699 0.07691 D39 2.77886 0.02852 0.00000 -0.04738 -0.04717 2.73169 D40 1.29305 0.03888 0.00000 -0.00821 -0.00817 1.28488 D41 -3.09339 0.00348 0.00000 0.00915 0.00904 -3.08435 D42 -0.37444 0.00189 0.00000 -0.05533 -0.05512 -0.42957 Item Value Threshold Converged? Maximum Force 0.105048 0.000450 NO RMS Force 0.031790 0.000300 NO Maximum Displacement 0.090139 0.001800 NO RMS Displacement 0.036408 0.001200 NO Predicted change in Energy=-1.203865D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.361938 5.053908 0.005483 2 6 0 -4.827728 3.739424 -0.252496 3 6 0 -4.659424 2.642267 0.601091 4 6 0 -2.913534 2.097695 -1.091978 5 6 0 -3.393318 3.292013 -1.643412 6 6 0 -2.736849 4.547048 -1.570245 7 1 0 -4.826838 5.902392 -0.474313 8 1 0 -5.334710 3.571958 -1.186196 9 1 0 -4.342615 3.262585 -2.148231 10 1 0 -1.757694 4.604015 -1.117941 11 1 0 -2.942306 5.314648 -2.301575 12 1 0 -3.895988 5.270948 0.955412 13 1 0 -5.383608 1.843274 0.619015 14 1 0 -4.188148 2.786124 1.560892 15 1 0 -1.947233 2.087144 -0.612208 16 1 0 -3.154447 1.148005 -1.542749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418232 0.000000 3 C 2.501851 1.400246 0.000000 4 C 3.470086 2.657845 2.492223 0.000000 5 C 2.600261 2.047524 2.657629 1.400239 0.000000 6 C 2.319643 2.600095 3.469753 2.501857 1.418244 7 H 1.079935 2.174312 3.436995 4.303250 3.199351 8 H 2.136015 1.075579 2.124789 2.836269 2.014055 9 H 2.801374 2.014080 2.836183 2.124833 1.075580 10 H 2.871685 3.304788 3.901739 2.760123 2.161651 11 H 2.721371 3.199199 4.302974 3.436967 2.174314 12 H 1.080084 2.161654 2.760134 3.902122 3.304958 13 H 3.424676 2.159611 1.078496 3.015542 3.343453 14 H 2.755422 2.146211 1.078895 3.022631 3.339947 15 H 3.874795 3.340160 3.022621 1.078901 2.146219 16 H 4.371629 3.343661 3.015597 1.078492 2.159621 6 7 8 9 10 6 C 0.000000 7 H 2.721411 0.000000 8 H 2.801281 2.489103 0.000000 9 H 2.135977 3.163076 1.416148 0.000000 10 H 1.080078 3.394066 3.723553 3.089134 0.000000 11 H 1.079938 2.689942 3.163011 2.489045 1.819147 12 H 2.871686 1.819152 3.089170 3.723653 3.052195 13 H 4.371337 4.240495 2.499905 3.279598 4.877085 14 H 3.874422 3.776388 3.078739 3.742789 4.048207 15 H 2.755441 4.781972 3.742878 3.078780 2.574166 16 H 3.424709 5.151955 3.279668 2.499960 3.751717 11 12 13 14 15 11 H 0.000000 12 H 3.394022 0.000000 13 H 5.151723 3.751683 0.000000 14 H 4.781654 2.574163 1.790313 0.000000 15 H 3.776363 4.048665 3.658423 3.198850 0.000000 16 H 4.240488 4.877432 3.182104 3.658492 1.790322 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 1.161351 1.251885 -0.194073 2 6 0 1.023756 -0.015667 0.427025 3 6 0 1.244581 -1.248577 -0.198962 4 6 0 -1.247640 -1.245761 -0.198889 5 6 0 -1.023766 -0.013368 0.427017 6 6 0 -1.158291 1.254495 -0.194145 7 1 0 1.347500 2.134240 0.400113 8 1 0 0.708039 -0.027614 1.455154 9 1 0 -0.708108 -0.025947 1.455159 10 1 0 -1.524477 1.307987 -1.208844 11 1 0 -1.342441 2.137297 0.400008 12 1 0 1.527716 1.304556 -1.208757 13 1 0 1.588543 -2.099275 0.367745 14 1 0 1.597849 -1.268634 -1.218184 15 1 0 -1.600999 -1.265024 -1.218101 16 1 0 -1.593559 -2.095627 0.367867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3271529 3.8477617 2.3606987 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 227.9451459647 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= 7.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004200 0.000006 -0.000262 Ang= -0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724320. 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) = -231.461979535 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 0.004919788 -0.030152912 -0.010868323 2 6 -0.084716178 0.015495053 0.120575162 3 6 -0.026978257 0.054095402 -0.005304556 4 6 0.010999636 0.042261771 -0.042126914 5 6 0.117953647 -0.047693409 -0.075957687 6 6 -0.019473548 -0.022539378 0.012782273 7 1 0.005258266 -0.007089565 -0.005014407 8 1 -0.026552593 0.010427523 0.033648208 9 1 0.034727492 -0.008695003 -0.025769879 10 1 -0.006361139 -0.001271641 0.002257974 11 1 -0.006847795 -0.003316297 0.006724364 12 1 0.001642377 -0.003769752 -0.005507942 13 1 0.012237376 -0.006972253 -0.017100779 14 1 0.006414990 0.001567629 -0.005919081 15 1 -0.005041570 0.005139218 0.005183870 16 1 -0.018182492 0.002513613 0.012397717 ------------------------------------------------------------------- Cartesian Forces: Max 0.120575162 RMS 0.034973136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089599669 RMS 0.027192013 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 --- -0.15687 0.00741 0.01817 0.01925 0.01997 Eigenvalues --- 0.03308 0.03659 0.03956 0.05036 0.05042 Eigenvalues --- 0.05209 0.05465 0.05560 0.05948 0.07364 Eigenvalues --- 0.07678 0.07767 0.07940 0.08146 0.08521 Eigenvalues --- 0.08683 0.10272 0.10898 0.12307 0.15977 Eigenvalues --- 0.15997 0.17545 0.21753 0.35958 0.36029 Eigenvalues --- 0.36029 0.36030 0.36036 0.36056 0.36058 Eigenvalues --- 0.36058 0.36075 0.36367 0.37018 0.38900 Eigenvalues --- 0.41452 0.436541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D3 D4 1 0.57168 -0.56962 0.17242 -0.17228 -0.17227 D42 D17 D36 D35 D20 1 0.17214 -0.17163 0.17150 0.17149 -0.17138 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06596 -0.06596 -0.02680 -0.15687 2 R2 -0.57168 0.57168 0.00000 0.00741 3 R3 0.00416 -0.00416 0.00000 0.01817 4 R4 0.00345 -0.00345 0.00000 0.01925 5 R5 -0.06567 0.06567 0.00907 0.01997 6 R6 0.00008 -0.00008 -0.00001 0.03308 7 R7 0.56962 -0.56962 -0.02187 0.03659 8 R8 -0.00412 0.00412 0.00001 0.03956 9 R9 -0.00342 0.00342 0.02210 0.05036 10 R10 -0.06566 0.06566 0.00157 0.05042 11 R11 -0.00342 0.00342 0.05628 0.05209 12 R12 -0.00413 0.00413 0.00013 0.05465 13 R13 0.06597 -0.06597 0.02785 0.05560 14 R14 0.00009 -0.00009 0.00214 0.05948 15 R15 0.00345 -0.00345 -0.00001 0.07364 16 R16 0.00416 -0.00416 0.00137 0.07678 17 A1 0.11098 -0.11098 -0.00519 0.07767 18 A2 -0.02453 0.02453 0.00000 0.07940 19 A3 -0.02793 0.02793 -0.00459 0.08146 20 A4 0.04449 -0.04449 -0.00318 0.08521 21 A5 0.00864 -0.00864 -0.00001 0.08683 22 A6 -0.02496 0.02496 -0.00001 0.10272 23 A7 -0.00041 0.00041 -0.07448 0.10898 24 A8 -0.01285 0.01285 -0.00001 0.12307 25 A9 0.01326 -0.01326 0.00113 0.15977 26 A10 -0.11152 0.11152 -0.00001 0.15997 27 A11 0.03473 -0.03473 0.00001 0.17545 28 A12 0.02686 -0.02686 0.04056 0.21753 29 A13 -0.04507 0.04507 0.00170 0.35958 30 A14 -0.00750 0.00750 -0.00202 0.36029 31 A15 0.02889 -0.02889 -0.00005 0.36029 32 A16 -0.11157 0.11157 -0.00240 0.36030 33 A17 -0.00751 0.00751 -0.00095 0.36036 34 A18 -0.04505 0.04505 -0.00149 0.36056 35 A19 0.02686 -0.02686 -0.00007 0.36058 36 A20 0.03473 -0.03473 -0.00016 0.36058 37 A21 0.02889 -0.02889 -0.00599 0.36075 38 A22 -0.00040 0.00040 0.00000 0.36367 39 A23 0.01325 -0.01325 -0.02026 0.37018 40 A24 -0.01285 0.01285 -0.00001 0.38900 41 A25 0.11093 -0.11093 -0.00001 0.41452 42 A26 0.00863 -0.00863 -0.05808 0.43654 43 A27 0.04451 -0.04451 0.000001000.00000 44 A28 -0.02792 0.02792 0.000001000.00000 45 A29 -0.02453 0.02453 0.000001000.00000 46 A30 -0.02495 0.02495 0.000001000.00000 47 D1 0.05616 -0.05616 0.000001000.00000 48 D2 0.05614 -0.05614 0.000001000.00000 49 D3 0.17228 -0.17228 0.000001000.00000 50 D4 0.17227 -0.17227 0.000001000.00000 51 D5 -0.01311 0.01311 0.000001000.00000 52 D6 -0.01313 0.01313 0.000001000.00000 53 D7 -0.00001 0.00001 0.000001000.00000 54 D8 -0.01082 0.01082 0.000001000.00000 55 D9 -0.00928 0.00928 0.000001000.00000 56 D10 0.00925 -0.00925 0.000001000.00000 57 D11 -0.00155 0.00155 0.000001000.00000 58 D12 -0.00001 0.00001 0.000001000.00000 59 D13 0.01080 -0.01080 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00154 -0.00154 0.000001000.00000 62 D16 0.05582 -0.05582 0.000001000.00000 63 D17 0.17163 -0.17163 0.000001000.00000 64 D18 -0.01285 0.01285 0.000001000.00000 65 D19 0.05556 -0.05556 0.000001000.00000 66 D20 0.17138 -0.17138 0.000001000.00000 67 D21 -0.01310 0.01310 0.000001000.00000 68 D22 0.00001 -0.00001 0.000001000.00000 69 D23 -0.00583 0.00583 0.000001000.00000 70 D24 -0.00328 0.00328 0.000001000.00000 71 D25 0.00331 -0.00331 0.000001000.00000 72 D26 -0.00253 0.00253 0.000001000.00000 73 D27 0.00001 -0.00001 0.000001000.00000 74 D28 0.00585 -0.00585 0.000001000.00000 75 D29 0.00001 -0.00001 0.000001000.00000 76 D30 0.00255 -0.00255 0.000001000.00000 77 D31 -0.05567 0.05567 0.000001000.00000 78 D32 -0.05568 0.05568 0.000001000.00000 79 D33 0.01304 -0.01304 0.000001000.00000 80 D34 0.01302 -0.01302 0.000001000.00000 81 D35 -0.17149 0.17149 0.000001000.00000 82 D36 -0.17150 0.17150 0.000001000.00000 83 D37 -0.05631 0.05631 0.000001000.00000 84 D38 0.01292 -0.01292 0.000001000.00000 85 D39 -0.17242 0.17242 0.000001000.00000 86 D40 -0.05603 0.05603 0.000001000.00000 87 D41 0.01320 -0.01320 0.000001000.00000 88 D42 -0.17214 0.17214 0.000001000.00000 RFO step: Lambda0=4.451080695D-03 Lambda=-8.08359569D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.06940143 RMS(Int)= 0.00300643 Iteration 2 RMS(Cart)= 0.00401502 RMS(Int)= 0.00043801 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00043798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68007 -0.04418 0.00000 -0.03197 -0.03197 2.64810 R2 4.38349 0.06424 0.00000 0.21770 0.21771 4.60120 R3 2.04078 -0.00561 0.00000 -0.00409 -0.00409 2.03669 R4 2.04106 -0.00489 0.00000 -0.00355 -0.00355 2.03751 R5 2.64608 -0.07064 0.00000 -0.03157 -0.03157 2.61451 R6 2.03255 -0.01832 0.00000 -0.01171 -0.01171 2.02084 R7 4.70962 0.08960 0.00000 0.09722 0.09721 4.80683 R8 2.03806 -0.00334 0.00000 -0.00165 -0.00165 2.03641 R9 2.03882 -0.00225 0.00000 -0.00104 -0.00104 2.03777 R10 2.64607 -0.07066 0.00000 -0.03158 -0.03158 2.61449 R11 2.03883 -0.00226 0.00000 -0.00105 -0.00105 2.03778 R12 2.03805 -0.00333 0.00000 -0.00165 -0.00165 2.03640 R13 2.68009 -0.04417 0.00000 -0.03196 -0.03196 2.64813 R14 2.03255 -0.01832 0.00000 -0.01171 -0.01171 2.02085 R15 2.04105 -0.00489 0.00000 -0.00355 -0.00355 2.03750 R16 2.04079 -0.00561 0.00000 -0.00409 -0.00409 2.03669 A1 1.47465 0.03635 0.00000 0.04227 0.04157 1.51621 A2 2.10134 -0.00434 0.00000 -0.00256 -0.00293 2.09841 A3 2.08049 -0.00644 0.00000 -0.00531 -0.00449 2.07600 A4 1.74312 0.00996 0.00000 0.00751 0.00781 1.75093 A5 1.91677 -0.04085 0.00000 -0.05619 -0.05610 1.86068 A6 2.00268 0.00756 0.00000 0.01025 0.00994 2.01262 A7 2.18446 0.03567 0.00000 0.02620 0.02606 2.21052 A8 2.04544 -0.01696 0.00000 -0.01048 -0.01084 2.03461 A9 2.05313 -0.01909 0.00000 -0.01645 -0.01680 2.03633 A10 1.41141 0.02959 0.00000 0.06547 0.06480 1.47621 A11 2.10587 -0.00472 0.00000 -0.00998 -0.01094 2.09493 A12 2.08327 -0.00611 0.00000 -0.01092 -0.00972 2.07355 A13 1.89632 0.00715 0.00000 0.01045 0.01089 1.90721 A14 1.90444 -0.04107 0.00000 -0.05519 -0.05513 1.84931 A15 1.95768 0.01197 0.00000 0.00847 0.00808 1.96576 A16 1.41125 0.02960 0.00000 0.06549 0.06482 1.47606 A17 1.90442 -0.04106 0.00000 -0.05518 -0.05512 1.84930 A18 1.89639 0.00714 0.00000 0.01044 0.01088 1.90726 A19 2.08329 -0.00612 0.00000 -0.01092 -0.00973 2.07356 A20 2.10590 -0.00472 0.00000 -0.00998 -0.01094 2.09496 A21 1.95769 0.01197 0.00000 0.00847 0.00808 1.96578 A22 2.18446 0.03567 0.00000 0.02620 0.02607 2.21052 A23 2.05320 -0.01911 0.00000 -0.01647 -0.01682 2.03639 A24 2.04536 -0.01695 0.00000 -0.01046 -0.01082 2.03455 A25 1.47478 0.03635 0.00000 0.04227 0.04156 1.51634 A26 1.91678 -0.04086 0.00000 -0.05619 -0.05610 1.86068 A27 1.74307 0.00997 0.00000 0.00752 0.00782 1.75088 A28 2.08048 -0.00643 0.00000 -0.00531 -0.00449 2.07599 A29 2.10132 -0.00434 0.00000 -0.00256 -0.00293 2.09839 A30 2.00267 0.00756 0.00000 0.01025 0.00994 2.01261 D1 1.83685 -0.05429 0.00000 -0.10664 -0.10686 1.72999 D2 -1.28498 -0.03029 0.00000 -0.06100 -0.06097 -1.34595 D3 -2.73190 -0.02164 0.00000 -0.07343 -0.07375 -2.80565 D4 0.42945 0.00236 0.00000 -0.02779 -0.02786 0.40159 D5 -0.07703 -0.02702 0.00000 -0.06516 -0.06523 -0.14226 D6 3.08433 -0.00301 0.00000 -0.01952 -0.01934 3.06498 D7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D8 -2.07863 -0.00249 0.00000 -0.00443 -0.00369 -2.08232 D9 2.09352 0.00076 0.00000 0.00346 0.00388 2.09740 D10 -2.09345 -0.00077 0.00000 -0.00346 -0.00388 -2.09733 D11 2.11107 -0.00325 0.00000 -0.00789 -0.00757 2.10350 D12 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D13 2.07867 0.00249 0.00000 0.00443 0.00370 2.08236 D14 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D15 -2.11104 0.00326 0.00000 0.00789 0.00758 -2.10346 D16 -1.80512 0.05676 0.00000 0.09478 0.09495 -1.71017 D17 2.62217 0.03160 0.00000 0.04534 0.04569 2.66786 D18 0.06005 0.02558 0.00000 0.06673 0.06669 0.12674 D19 1.31663 0.03269 0.00000 0.04903 0.04908 1.36571 D20 -0.53927 0.00752 0.00000 -0.00042 -0.00017 -0.53944 D21 -3.10139 0.00151 0.00000 0.02097 0.02083 -3.08056 D22 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D23 2.05998 0.00252 0.00000 0.00842 0.00724 2.06722 D24 -2.08377 -0.00384 0.00000 -0.00896 -0.00987 -2.09364 D25 2.08386 0.00384 0.00000 0.00896 0.00986 2.09373 D26 -2.13938 0.00637 0.00000 0.01738 0.01710 -2.12228 D27 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D28 -2.05993 -0.00252 0.00000 -0.00842 -0.00723 -2.06717 D29 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D30 2.13944 -0.00636 0.00000 -0.01738 -0.01710 2.12234 D31 1.80503 -0.05675 0.00000 -0.09479 -0.09495 1.71008 D32 -1.31682 -0.03267 0.00000 -0.04898 -0.04904 -1.36585 D33 -0.06003 -0.02558 0.00000 -0.06675 -0.06672 -0.12675 D34 3.10131 -0.00150 0.00000 -0.02094 -0.02080 3.08051 D35 -2.62227 -0.03159 0.00000 -0.04534 -0.04570 -2.66797 D36 0.53906 -0.00751 0.00000 0.00047 0.00022 0.53928 D37 -1.83704 0.05430 0.00000 0.10669 0.10690 -1.73014 D38 0.07691 0.02702 0.00000 0.06520 0.06527 0.14218 D39 2.73169 0.02165 0.00000 0.07347 0.07378 2.80548 D40 1.28488 0.03030 0.00000 0.06100 0.06096 1.34585 D41 -3.08435 0.00302 0.00000 0.01951 0.01934 -3.06501 D42 -0.42957 -0.00236 0.00000 0.02778 0.02785 -0.40172 Item Value Threshold Converged? Maximum Force 0.089600 0.000450 NO RMS Force 0.027192 0.000300 NO Maximum Displacement 0.272720 0.001800 NO RMS Displacement 0.071340 0.001200 NO Predicted change in Energy=-9.036993D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.407463 5.059498 0.041525 2 6 0 -4.908534 3.768449 -0.172502 3 6 0 -4.680481 2.653115 0.613759 4 6 0 -2.898544 2.097312 -1.114248 5 6 0 -3.309773 3.269796 -1.722793 6 6 0 -2.701669 4.527478 -1.612475 7 1 0 -4.875442 5.908245 -0.429867 8 1 0 -5.479027 3.618476 -1.064483 9 1 0 -4.215186 3.224352 -2.290021 10 1 0 -1.750685 4.605045 -1.110352 11 1 0 -2.899110 5.291884 -2.346160 12 1 0 -3.888298 5.271757 0.962360 13 1 0 -5.406538 1.857404 0.644612 14 1 0 -4.158373 2.774913 1.549382 15 1 0 -1.961073 2.089545 -0.581408 16 1 0 -3.126181 1.146178 -1.566779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401316 0.000000 3 C 2.488508 1.383541 0.000000 4 C 3.519545 2.778425 2.543664 0.000000 5 C 2.742403 2.282125 2.778239 1.383530 0.000000 6 C 2.434850 2.742244 3.519240 2.488513 1.401330 7 H 1.077769 2.155471 3.423892 4.347380 3.329323 8 H 2.109039 1.069385 2.094300 2.995882 2.293603 9 H 2.973355 2.293613 2.995789 2.094328 1.069386 10 H 2.931180 3.398745 3.919987 2.757956 2.142133 11 H 2.833755 3.329178 4.347126 3.423871 2.155474 12 H 1.078204 2.142131 2.757964 3.920333 3.398910 13 H 3.408119 2.137236 1.077621 3.072650 3.463507 14 H 2.748638 2.124792 1.078343 3.023449 3.416455 15 H 3.897883 3.416643 3.023444 1.078346 2.124793 16 H 4.420680 3.463684 3.072695 1.077618 2.137242 6 7 8 9 10 6 C 0.000000 7 H 2.833791 0.000000 8 H 2.973264 2.451549 0.000000 9 H 2.109014 3.331575 1.804043 0.000000 10 H 1.078200 3.453332 3.856936 3.061324 0.000000 11 H 1.077772 2.820987 3.331510 2.451509 1.821497 12 H 2.931180 1.821502 3.061347 3.857033 3.051234 13 H 4.420414 4.224439 2.455124 3.449629 4.898438 14 H 3.897540 3.774836 3.047625 3.866037 4.027472 15 H 2.748654 4.806140 3.866134 3.047651 2.579106 16 H 3.408151 5.199017 3.449703 2.455162 3.750211 11 12 13 14 15 11 H 0.000000 12 H 3.453288 0.000000 13 H 5.198804 3.750177 0.000000 14 H 4.805844 2.579102 1.793976 0.000000 15 H 3.774816 4.027889 3.664457 3.136578 0.000000 16 H 4.224438 4.898752 3.255169 3.664514 1.793983 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 1.218035 1.245136 -0.192267 2 6 0 1.141064 -0.011335 0.423396 3 6 0 1.271219 -1.242803 -0.193640 4 6 0 -1.272444 -1.241770 -0.193578 5 6 0 -1.141061 -0.010413 0.423392 6 6 0 -1.216815 1.246120 -0.192328 7 1 0 1.411466 2.126938 0.396458 8 1 0 0.902012 -0.019523 1.465688 9 1 0 -0.902031 -0.018725 1.465688 10 1 0 -1.524958 1.303995 -1.223936 11 1 0 -1.409520 2.128108 0.396361 12 1 0 1.526276 1.302772 -1.223862 13 1 0 1.626613 -2.091913 0.366694 14 1 0 1.567641 -1.275991 -1.229909 15 1 0 -1.568937 -1.274729 -1.229839 16 1 0 -1.628555 -2.090545 0.366803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3569192 3.5254258 2.2441235 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 224.6961537713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000963 -0.000001 -0.000363 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724085. 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) = -231.525307760 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 0.003328412 -0.028115175 -0.007097690 2 6 -0.040809902 0.017905872 0.062450675 3 6 -0.009606508 0.030925537 0.000660597 4 6 0.009910144 0.024845508 -0.018258292 5 6 0.064174096 -0.014812257 -0.039356521 6 6 -0.015293170 -0.022307469 0.010953432 7 1 0.006245047 -0.005136827 -0.005612745 8 1 -0.012645472 0.003536849 0.007564399 9 1 0.008048598 -0.002924648 -0.012499781 10 1 -0.004815221 0.000922168 0.002595739 11 1 -0.006801429 -0.001069488 0.007038336 12 1 0.002663504 -0.001411880 -0.004660403 13 1 0.010794560 -0.006537971 -0.015221045 14 1 0.005808214 -0.000503850 -0.004897746 15 1 -0.004712783 0.002776258 0.005299746 16 1 -0.016288091 0.001907374 0.011041298 ------------------------------------------------------------------- Cartesian Forces: Max 0.064174096 RMS 0.018922321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031950098 RMS 0.012372295 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 --- -0.17285 0.00680 0.01823 0.01931 0.02045 Eigenvalues --- 0.02900 0.03276 0.04364 0.05174 0.05446 Eigenvalues --- 0.05677 0.05709 0.05995 0.07083 0.07247 Eigenvalues --- 0.07735 0.07891 0.07925 0.08267 0.08319 Eigenvalues --- 0.08466 0.10232 0.12239 0.15914 0.15967 Eigenvalues --- 0.16155 0.17759 0.32406 0.36013 0.36029 Eigenvalues --- 0.36030 0.36030 0.36049 0.36055 0.36058 Eigenvalues --- 0.36058 0.36367 0.36371 0.39223 0.39616 Eigenvalues --- 0.41616 0.497581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D3 D4 1 0.57565 -0.57277 0.17050 -0.17036 -0.16977 D42 D17 D35 D36 D20 1 0.16965 -0.16800 0.16786 0.16786 -0.16773 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06623 -0.06623 -0.01173 -0.17285 2 R2 -0.57565 0.57565 0.00000 0.00680 3 R3 0.00420 -0.00420 0.00000 0.01823 4 R4 0.00348 -0.00348 0.00001 0.01931 5 R5 -0.06577 0.06577 -0.00043 0.02045 6 R6 0.00011 -0.00011 -0.01806 0.02900 7 R7 0.57277 -0.57277 0.00001 0.03276 8 R8 -0.00414 0.00414 0.00000 0.04364 9 R9 -0.00344 0.00344 0.01135 0.05174 10 R10 -0.06576 0.06576 -0.00002 0.05446 11 R11 -0.00344 0.00344 0.00451 0.05677 12 R12 -0.00414 0.00414 -0.00004 0.05709 13 R13 0.06623 -0.06623 -0.00199 0.05995 14 R14 0.00011 -0.00011 0.00158 0.07083 15 R15 0.00348 -0.00348 0.00000 0.07247 16 R16 0.00419 -0.00419 0.00001 0.07735 17 A1 0.11104 -0.11104 0.00422 0.07891 18 A2 -0.02730 0.02730 -0.00281 0.07925 19 A3 -0.02548 0.02548 -0.00051 0.08267 20 A4 0.04432 -0.04432 0.00000 0.08319 21 A5 0.00831 -0.00831 -0.00826 0.08466 22 A6 -0.02338 0.02338 0.00000 0.10232 23 A7 -0.00044 0.00044 0.00000 0.12239 24 A8 -0.01271 0.01271 0.00860 0.15914 25 A9 0.01315 -0.01315 0.00000 0.15967 26 A10 -0.11159 0.11159 -0.01929 0.16155 27 A11 0.04000 -0.04000 -0.00001 0.17759 28 A12 0.02608 -0.02608 0.01441 0.32406 29 A13 -0.04524 0.04524 -0.00255 0.36013 30 A14 -0.00764 0.00764 -0.00149 0.36029 31 A15 0.02825 -0.02825 -0.00006 0.36030 32 A16 -0.11164 0.11164 -0.00075 0.36030 33 A17 -0.00765 0.00765 -0.00230 0.36049 34 A18 -0.04522 0.04522 0.00058 0.36055 35 A19 0.02608 -0.02608 -0.00007 0.36058 36 A20 0.04000 -0.04000 0.00005 0.36058 37 A21 0.02825 -0.02825 -0.00003 0.36367 38 A22 -0.00041 0.00041 0.00205 0.36371 39 A23 0.01315 -0.01315 0.00000 0.39223 40 A24 -0.01271 0.01271 -0.00380 0.39616 41 A25 0.11098 -0.11098 -0.00001 0.41616 42 A26 0.00830 -0.00830 -0.04550 0.49758 43 A27 0.04435 -0.04435 0.000001000.00000 44 A28 -0.02548 0.02548 0.000001000.00000 45 A29 -0.02730 0.02730 0.000001000.00000 46 A30 -0.02338 0.02338 0.000001000.00000 47 D1 0.05570 -0.05570 0.000001000.00000 48 D2 0.05511 -0.05511 0.000001000.00000 49 D3 0.17036 -0.17036 0.000001000.00000 50 D4 0.16977 -0.16977 0.000001000.00000 51 D5 -0.01335 0.01335 0.000001000.00000 52 D6 -0.01393 0.01393 0.000001000.00000 53 D7 -0.00001 0.00001 0.000001000.00000 54 D8 -0.00873 0.00873 0.000001000.00000 55 D9 -0.00603 0.00603 0.000001000.00000 56 D10 0.00601 -0.00601 0.000001000.00000 57 D11 -0.00270 0.00270 0.000001000.00000 58 D12 -0.00001 0.00001 0.000001000.00000 59 D13 0.00871 -0.00871 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00269 -0.00269 0.000001000.00000 62 D16 0.05495 -0.05495 0.000001000.00000 63 D17 0.16800 -0.16800 0.000001000.00000 64 D18 -0.01314 0.01314 0.000001000.00000 65 D19 0.05469 -0.05469 0.000001000.00000 66 D20 0.16773 -0.16773 0.000001000.00000 67 D21 -0.01341 0.01341 0.000001000.00000 68 D22 0.00001 -0.00001 0.000001000.00000 69 D23 -0.00375 0.00375 0.000001000.00000 70 D24 0.00058 -0.00058 0.000001000.00000 71 D25 -0.00056 0.00056 0.000001000.00000 72 D26 -0.00433 0.00433 0.000001000.00000 73 D27 0.00001 -0.00001 0.000001000.00000 74 D28 0.00377 -0.00377 0.000001000.00000 75 D29 0.00001 -0.00001 0.000001000.00000 76 D30 0.00434 -0.00434 0.000001000.00000 77 D31 -0.05481 0.05481 0.000001000.00000 78 D32 -0.05481 0.05481 0.000001000.00000 79 D33 0.01333 -0.01333 0.000001000.00000 80 D34 0.01333 -0.01333 0.000001000.00000 81 D35 -0.16786 0.16786 0.000001000.00000 82 D36 -0.16786 0.16786 0.000001000.00000 83 D37 -0.05585 0.05585 0.000001000.00000 84 D38 0.01316 -0.01316 0.000001000.00000 85 D39 -0.17050 0.17050 0.000001000.00000 86 D40 -0.05500 0.05500 0.000001000.00000 87 D41 0.01401 -0.01401 0.000001000.00000 88 D42 -0.16965 0.16965 0.000001000.00000 RFO step: Lambda0=7.930644111D-04 Lambda=-1.73964748D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05823649 RMS(Int)= 0.00315911 Iteration 2 RMS(Cart)= 0.00331882 RMS(Int)= 0.00123656 Iteration 3 RMS(Cart)= 0.00001676 RMS(Int)= 0.00123650 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64810 -0.03127 0.00000 -0.02867 -0.02866 2.61944 R2 4.60120 0.01936 0.00000 0.00701 0.00680 4.60800 R3 2.03669 -0.00430 0.00000 -0.00687 -0.00687 2.02981 R4 2.03751 -0.00298 0.00000 -0.00398 -0.00398 2.03353 R5 2.61451 -0.03195 0.00000 -0.02104 -0.02105 2.59347 R6 2.02084 -0.00006 0.00000 0.01791 0.01791 2.03876 R7 4.80683 0.02949 0.00000 -0.09524 -0.09503 4.71179 R8 2.03641 -0.00288 0.00000 -0.00406 -0.00406 2.03235 R9 2.03777 -0.00149 0.00000 -0.00127 -0.00127 2.03650 R10 2.61449 -0.03195 0.00000 -0.02103 -0.02103 2.59346 R11 2.03778 -0.00150 0.00000 -0.00128 -0.00128 2.03650 R12 2.03640 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R13 2.64813 -0.03127 0.00000 -0.02868 -0.02868 2.61945 R14 2.02085 -0.00006 0.00000 0.01791 0.01791 2.03876 R15 2.03750 -0.00297 0.00000 -0.00397 -0.00397 2.03353 R16 2.03669 -0.00430 0.00000 -0.00688 -0.00688 2.02982 A1 1.51621 0.01462 0.00000 0.03718 0.04044 1.55665 A2 2.09841 -0.00198 0.00000 0.00371 0.00372 2.10213 A3 2.07600 -0.00109 0.00000 0.01054 0.01040 2.08640 A4 1.75093 0.00223 0.00000 -0.04919 -0.05083 1.70009 A5 1.86068 -0.01932 0.00000 -0.04527 -0.04662 1.81405 A6 2.01262 0.00395 0.00000 0.01225 0.01030 2.02291 A7 2.21052 0.00350 0.00000 -0.05204 -0.05357 2.15695 A8 2.03461 -0.00254 0.00000 0.02212 0.02090 2.05551 A9 2.03633 -0.00171 0.00000 0.02469 0.02333 2.05966 A10 1.47621 0.01239 0.00000 0.05720 0.06037 1.53658 A11 2.09493 -0.00128 0.00000 0.00761 0.00816 2.10309 A12 2.07355 -0.00134 0.00000 0.00960 0.00999 2.08353 A13 1.90721 -0.00175 0.00000 -0.06335 -0.06595 1.84126 A14 1.84931 -0.02007 0.00000 -0.05118 -0.05242 1.79688 A15 1.96576 0.00743 0.00000 0.01629 0.01333 1.97909 A16 1.47606 0.01240 0.00000 0.05727 0.06044 1.53650 A17 1.84930 -0.02007 0.00000 -0.05118 -0.05242 1.79688 A18 1.90726 -0.00176 0.00000 -0.06337 -0.06597 1.84130 A19 2.07356 -0.00134 0.00000 0.00959 0.00998 2.08354 A20 2.09496 -0.00128 0.00000 0.00759 0.00814 2.10310 A21 1.96578 0.00744 0.00000 0.01628 0.01332 1.97910 A22 2.21052 0.00350 0.00000 -0.05205 -0.05358 2.15695 A23 2.03639 -0.00172 0.00000 0.02466 0.02330 2.05969 A24 2.03455 -0.00253 0.00000 0.02215 0.02093 2.05547 A25 1.51634 0.01461 0.00000 0.03715 0.04040 1.55674 A26 1.86068 -0.01932 0.00000 -0.04526 -0.04661 1.81407 A27 1.75088 0.00224 0.00000 -0.04919 -0.05083 1.70006 A28 2.07599 -0.00109 0.00000 0.01054 0.01040 2.08639 A29 2.09839 -0.00199 0.00000 0.00372 0.00373 2.10212 A30 2.01261 0.00395 0.00000 0.01225 0.01030 2.02291 D1 1.72999 -0.02613 0.00000 -0.10943 -0.10873 1.62127 D2 -1.34595 -0.01178 0.00000 -0.01145 -0.01159 -1.35753 D3 -2.80565 -0.01512 0.00000 -0.14459 -0.14374 -2.94939 D4 0.40159 -0.00078 0.00000 -0.04661 -0.04660 0.35499 D5 -0.14226 -0.01203 0.00000 -0.07955 -0.07949 -0.22175 D6 3.06498 0.00232 0.00000 0.01842 0.01765 3.08264 D7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D8 -2.08232 -0.00138 0.00000 -0.01788 -0.01733 -2.09965 D9 2.09740 0.00069 0.00000 0.00832 0.00764 2.10504 D10 -2.09733 -0.00069 0.00000 -0.00833 -0.00765 -2.10498 D11 2.10350 -0.00207 0.00000 -0.02620 -0.02498 2.07853 D12 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D13 2.08236 0.00138 0.00000 0.01789 0.01733 2.09970 D14 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D15 -2.10346 0.00207 0.00000 0.02621 0.02498 -2.07848 D16 -1.71017 0.02723 0.00000 0.10111 0.09963 -1.61055 D17 2.66786 0.02222 0.00000 0.14068 0.13965 2.80751 D18 0.12674 0.01098 0.00000 0.07425 0.07395 0.20068 D19 1.36571 0.01284 0.00000 0.00296 0.00218 1.36789 D20 -0.53944 0.00783 0.00000 0.04253 0.04220 -0.49724 D21 -3.08056 -0.00341 0.00000 -0.02390 -0.02350 -3.10406 D22 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D23 2.06722 0.00106 0.00000 0.02325 0.02235 2.08956 D24 -2.09364 -0.00280 0.00000 -0.02224 -0.02102 -2.11466 D25 2.09373 0.00280 0.00000 0.02221 0.02099 2.11472 D26 -2.12228 0.00386 0.00000 0.04548 0.04335 -2.07893 D27 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D28 -2.06717 -0.00106 0.00000 -0.02326 -0.02235 -2.08952 D29 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D30 2.12234 -0.00386 0.00000 -0.04549 -0.04336 2.07898 D31 1.71008 -0.02722 0.00000 -0.10111 -0.09963 1.61045 D32 -1.36585 -0.01283 0.00000 -0.00286 -0.00208 -1.36793 D33 -0.12675 -0.01097 0.00000 -0.07429 -0.07399 -0.20073 D34 3.08051 0.00341 0.00000 0.02396 0.02356 3.10407 D35 -2.66797 -0.02221 0.00000 -0.14066 -0.13964 -2.80761 D36 0.53928 -0.00782 0.00000 -0.04241 -0.04209 0.49720 D37 -1.73014 0.02613 0.00000 0.10951 0.10881 -1.62133 D38 0.14218 0.01203 0.00000 0.07963 0.07957 0.22175 D39 2.80548 0.01513 0.00000 0.14469 0.14384 2.94932 D40 1.34585 0.01178 0.00000 0.01144 0.01157 1.35742 D41 -3.06501 -0.00232 0.00000 -0.01845 -0.01768 -3.08269 D42 -0.40172 0.00078 0.00000 0.04661 0.04660 -0.35512 Item Value Threshold Converged? Maximum Force 0.031950 0.000450 NO RMS Force 0.012372 0.000300 NO Maximum Displacement 0.186098 0.001800 NO RMS Displacement 0.059609 0.001200 NO Predicted change in Energy=-2.662390D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.412627 5.033465 0.047189 2 6 0 -4.974421 3.783137 -0.158903 3 6 0 -4.660196 2.676876 0.590055 4 6 0 -2.913470 2.132096 -1.103780 5 6 0 -3.293528 3.258913 -1.788851 6 6 0 -2.704321 4.500692 -1.609279 7 1 0 -4.816462 5.899225 -0.443865 8 1 0 -5.576866 3.642202 -1.042727 9 1 0 -4.189026 3.209420 -2.388500 10 1 0 -1.780620 4.575572 -1.062329 11 1 0 -2.914114 5.305966 -2.288456 12 1 0 -3.852100 5.221627 0.946295 13 1 0 -5.317479 1.825840 0.608942 14 1 0 -4.089097 2.796633 1.496075 15 1 0 -2.003906 2.146273 -0.525972 16 1 0 -3.168145 1.155513 -1.475347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386148 0.000000 3 C 2.430947 1.372403 0.000000 4 C 3.462679 2.804684 2.493374 0.000000 5 C 2.787913 2.399363 2.804593 1.372400 0.000000 6 C 2.438451 2.787800 3.462488 2.430951 1.386155 7 H 1.074131 2.141023 3.387764 4.271782 3.331600 8 H 2.116360 1.078863 2.106683 3.062323 2.432538 9 H 3.051183 2.432509 3.062253 2.106698 1.078863 10 H 2.892777 3.412403 3.824575 2.693630 2.133147 11 H 2.788375 3.331496 4.271621 3.387759 2.141025 12 H 1.076098 2.133148 2.693638 3.824792 3.412517 13 H 3.379820 2.130326 1.075472 2.967569 3.449563 14 H 2.684653 2.120364 1.077668 2.929668 3.411360 15 H 3.803463 3.411455 2.929664 1.077669 2.120368 16 H 4.348030 3.449648 2.967599 1.075470 2.130328 6 7 8 9 10 6 C 0.000000 7 H 2.788408 0.000000 8 H 3.051147 2.455810 0.000000 9 H 2.116345 3.377918 1.981036 0.000000 10 H 1.076097 3.369108 3.909353 3.070101 0.000000 11 H 1.074133 2.715400 3.377899 2.455792 1.822546 12 H 2.892767 1.822547 3.070116 3.909393 2.956854 13 H 4.347865 4.236967 2.468696 3.488891 4.781583 14 H 3.803241 3.730751 3.061692 3.907724 3.878030 15 H 2.684665 4.690615 3.907798 3.061706 2.497805 16 H 3.379837 5.126764 3.488942 2.468721 3.713840 11 12 13 14 15 11 H 0.000000 12 H 3.369057 0.000000 13 H 5.126632 3.713828 0.000000 14 H 4.690417 2.497804 1.799547 0.000000 15 H 3.730750 3.878298 3.517168 2.976519 0.000000 16 H 4.236974 4.781781 3.068099 3.517212 1.799547 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 1.219554 1.216198 -0.200906 2 6 0 1.199675 -0.006949 0.450952 3 6 0 1.246361 -1.214601 -0.199347 4 6 0 -1.247012 -1.214067 -0.199309 5 6 0 -1.199688 -0.006424 0.450954 6 6 0 -1.218897 1.216720 -0.200948 7 1 0 1.358233 2.125949 0.353061 8 1 0 0.990526 -0.009185 1.509346 9 1 0 -0.990510 -0.008705 1.509341 10 1 0 -1.478077 1.257713 -1.244562 11 1 0 -1.357167 2.126553 0.352989 12 1 0 1.478776 1.257098 -1.244514 13 1 0 1.533523 -2.107311 0.327195 14 1 0 1.487915 -1.240684 -1.249272 15 1 0 -1.488604 -1.240066 -1.249227 16 1 0 -1.534576 -2.106626 0.327266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4573779 3.4865419 2.2756483 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 225.4182557450 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000936 0.000000 -0.000102 Ang= 0.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724199. 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) = -231.554345641 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001425169 -0.015912721 -0.012024316 2 6 -0.023433101 0.018180253 0.038698212 3 6 -0.004301133 0.006591283 -0.000146880 4 6 0.001794312 0.004695620 -0.006057089 5 6 0.041964486 -0.002200590 -0.024715514 6 6 -0.016282650 -0.010389821 0.005142244 7 1 0.003698209 -0.002053834 -0.003424458 8 1 -0.006067763 0.003114213 0.010383542 9 1 0.010725546 -0.002127605 -0.005901369 10 1 -0.003511207 0.000713640 0.002233578 11 1 -0.003820911 0.000290411 0.003867251 12 1 0.002279068 -0.001093412 -0.003382882 13 1 0.007755652 -0.004491869 -0.011255236 14 1 0.003873334 0.000264842 -0.004523999 15 1 -0.004154624 0.002768716 0.003259327 16 1 -0.011944386 0.001650874 0.007847588 ------------------------------------------------------------------- Cartesian Forces: Max 0.041964486 RMS 0.011695699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019405327 RMS 0.007932475 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 --- -0.22070 0.00647 0.01194 0.01816 0.01968 Eigenvalues --- 0.02230 0.03480 0.04492 0.05445 0.05718 Eigenvalues --- 0.05748 0.05936 0.06400 0.07291 0.07303 Eigenvalues --- 0.07643 0.07820 0.08100 0.08128 0.08305 Eigenvalues --- 0.08513 0.09967 0.12609 0.15770 0.15771 Eigenvalues --- 0.16194 0.17604 0.32360 0.36024 0.36029 Eigenvalues --- 0.36030 0.36030 0.36055 0.36058 0.36058 Eigenvalues --- 0.36062 0.36367 0.38862 0.39316 0.40667 Eigenvalues --- 0.41490 0.495401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.56331 -0.56063 0.18606 0.18606 -0.17794 R10 D17 D35 D36 D20 1 -0.17792 0.14759 -0.14750 -0.13895 0.13894 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06551 0.18606 0.00111 -0.22070 2 R2 -0.57251 -0.56063 0.00000 0.00647 3 R3 0.00408 -0.00111 -0.03409 0.01194 4 R4 0.00340 -0.00099 0.00000 0.01816 5 R5 -0.06662 -0.17794 0.00000 0.01968 6 R6 0.00003 0.01975 -0.01250 0.02230 7 R7 0.57502 0.56331 0.00000 0.03480 8 R8 -0.00423 -0.00250 0.00000 0.04492 9 R9 -0.00349 0.00091 0.01720 0.05445 10 R10 -0.06662 -0.17792 -0.00221 0.05718 11 R11 -0.00349 0.00091 -0.00001 0.05748 12 R12 -0.00424 -0.00250 0.00000 0.05936 13 R13 0.06550 0.18606 0.00043 0.06400 14 R14 0.00003 0.01976 0.00224 0.07291 15 R15 0.00340 -0.00098 0.00000 0.07303 16 R16 0.00408 -0.00111 0.00001 0.07643 17 A1 0.11194 0.10991 0.00833 0.07820 18 A2 -0.02398 -0.02035 0.00000 0.08100 19 A3 -0.02221 -0.02703 0.00078 0.08128 20 A4 0.04067 -0.00191 -0.00347 0.08305 21 A5 0.00835 0.02302 -0.00499 0.08513 22 A6 -0.01904 -0.00609 0.00000 0.09967 23 A7 -0.00024 -0.04479 0.00000 0.12609 24 A8 -0.01290 0.02426 0.00895 0.15770 25 A9 0.01294 0.01899 0.00198 0.15771 26 A10 -0.10949 -0.10912 -0.02208 0.16194 27 A11 0.03661 0.03209 0.00000 0.17604 28 A12 0.02314 0.03042 0.02085 0.32360 29 A13 -0.04163 -0.02051 -0.00312 0.36024 30 A14 -0.01106 -0.00275 -0.00015 0.36029 31 A15 0.02378 0.00683 -0.00020 0.36030 32 A16 -0.10956 -0.10915 -0.00039 0.36030 33 A17 -0.01107 -0.00274 -0.00046 0.36055 34 A18 -0.04160 -0.02049 -0.00016 0.36058 35 A19 0.02315 0.03041 -0.00004 0.36058 36 A20 0.03661 0.03210 -0.00260 0.36062 37 A21 0.02378 0.00682 0.00000 0.36367 38 A22 -0.00021 -0.04475 -0.01446 0.38862 39 A23 0.01295 0.01897 0.00000 0.39316 40 A24 -0.01290 0.02425 -0.00634 0.40667 41 A25 0.11187 0.10987 -0.00001 0.41490 42 A26 0.00834 0.02304 -0.05032 0.49540 43 A27 0.04070 -0.00189 0.000001000.00000 44 A28 -0.02220 -0.02704 0.000001000.00000 45 A29 -0.02398 -0.02035 0.000001000.00000 46 A30 -0.01904 -0.00609 0.000001000.00000 47 D1 0.05701 0.05579 0.000001000.00000 48 D2 0.05734 0.06486 0.000001000.00000 49 D3 0.16883 0.11718 0.000001000.00000 50 D4 0.16915 0.12625 0.000001000.00000 51 D5 -0.01489 -0.03124 0.000001000.00000 52 D6 -0.01456 -0.02217 0.000001000.00000 53 D7 -0.00001 -0.00001 0.000001000.00000 54 D8 -0.00927 -0.00558 0.000001000.00000 55 D9 -0.00580 -0.00501 0.000001000.00000 56 D10 0.00578 0.00498 0.000001000.00000 57 D11 -0.00348 -0.00059 0.000001000.00000 58 D12 -0.00001 -0.00001 0.000001000.00000 59 D13 0.00926 0.00557 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00346 0.00058 0.000001000.00000 62 D16 0.06165 0.06217 0.000001000.00000 63 D17 0.17135 0.14759 0.000001000.00000 64 D18 -0.01126 -0.00021 0.000001000.00000 65 D19 0.05907 0.05352 0.000001000.00000 66 D20 0.16877 0.13894 0.000001000.00000 67 D21 -0.01384 -0.00886 0.000001000.00000 68 D22 0.00001 0.00001 0.000001000.00000 69 D23 -0.00403 0.00432 0.000001000.00000 70 D24 0.00026 0.00217 0.000001000.00000 71 D25 -0.00024 -0.00214 0.000001000.00000 72 D26 -0.00428 0.00216 0.000001000.00000 73 D27 0.00001 0.00002 0.000001000.00000 74 D28 0.00405 -0.00430 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00430 -0.00214 0.000001000.00000 77 D31 -0.06151 -0.06208 0.000001000.00000 78 D32 -0.05919 -0.05353 0.000001000.00000 79 D33 0.01145 0.00030 0.000001000.00000 80 D34 0.01377 0.00885 0.000001000.00000 81 D35 -0.17121 -0.14750 0.000001000.00000 82 D36 -0.16890 -0.13895 0.000001000.00000 83 D37 -0.05715 -0.05587 0.000001000.00000 84 D38 0.01470 0.03115 0.000001000.00000 85 D39 -0.16896 -0.11726 0.000001000.00000 86 D40 -0.05722 -0.06484 0.000001000.00000 87 D41 0.01463 0.02218 0.000001000.00000 88 D42 -0.16903 -0.12623 0.000001000.00000 RFO step: Lambda0=5.549946192D-06 Lambda=-3.89551275D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.07440426 RMS(Int)= 0.00356658 Iteration 2 RMS(Cart)= 0.00432035 RMS(Int)= 0.00130722 Iteration 3 RMS(Cart)= 0.00002075 RMS(Int)= 0.00130711 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00130711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61944 -0.01712 0.00000 -0.01038 -0.01037 2.60907 R2 4.60800 0.00939 0.00000 -0.09862 -0.09846 4.50955 R3 2.02981 -0.00148 0.00000 -0.00189 -0.00189 2.02793 R4 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R5 2.59347 -0.00932 0.00000 0.00527 0.00527 2.59873 R6 2.03876 -0.00552 0.00000 -0.00587 -0.00587 2.03288 R7 4.71179 0.01170 0.00000 -0.15277 -0.15293 4.55887 R8 2.03235 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R9 2.03650 -0.00172 0.00000 -0.00484 -0.00484 2.03166 R10 2.59346 -0.00932 0.00000 0.00529 0.00528 2.59874 R11 2.03650 -0.00172 0.00000 -0.00484 -0.00484 2.03166 R12 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R13 2.61945 -0.01712 0.00000 -0.01039 -0.01038 2.60907 R14 2.03876 -0.00552 0.00000 -0.00587 -0.00587 2.03288 R15 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R16 2.02982 -0.00148 0.00000 -0.00189 -0.00189 2.02793 A1 1.55665 0.01071 0.00000 0.06142 0.06354 1.62019 A2 2.10213 -0.00063 0.00000 0.00905 0.00904 2.11118 A3 2.08640 -0.00080 0.00000 -0.00173 -0.00075 2.08565 A4 1.70009 0.00231 0.00000 -0.02482 -0.02641 1.67368 A5 1.81405 -0.01480 0.00000 -0.07348 -0.07432 1.73974 A6 2.02291 0.00199 0.00000 0.00712 0.00527 2.02818 A7 2.15695 0.00590 0.00000 -0.02626 -0.02727 2.12968 A8 2.05551 -0.00390 0.00000 0.00632 0.00509 2.06060 A9 2.05966 -0.00331 0.00000 0.00759 0.00630 2.06595 A10 1.53658 0.01034 0.00000 0.07259 0.07434 1.61092 A11 2.10309 -0.00055 0.00000 0.01234 0.01333 2.11642 A12 2.08353 -0.00124 0.00000 -0.00085 0.00041 2.08394 A13 1.84126 -0.00222 0.00000 -0.06637 -0.06828 1.77298 A14 1.79688 -0.01524 0.00000 -0.07871 -0.07971 1.71718 A15 1.97909 0.00499 0.00000 0.02382 0.01917 1.99826 A16 1.53650 0.01035 0.00000 0.07265 0.07441 1.61091 A17 1.79688 -0.01524 0.00000 -0.07871 -0.07970 1.71717 A18 1.84130 -0.00222 0.00000 -0.06640 -0.06831 1.77299 A19 2.08354 -0.00124 0.00000 -0.00086 0.00040 2.08394 A20 2.10310 -0.00055 0.00000 0.01232 0.01332 2.11642 A21 1.97910 0.00499 0.00000 0.02382 0.01916 1.99826 A22 2.15695 0.00590 0.00000 -0.02628 -0.02729 2.12966 A23 2.05969 -0.00332 0.00000 0.00757 0.00628 2.06597 A24 2.05547 -0.00390 0.00000 0.00635 0.00512 2.06059 A25 1.55674 0.01071 0.00000 0.06137 0.06349 1.62024 A26 1.81407 -0.01480 0.00000 -0.07348 -0.07431 1.73975 A27 1.70006 0.00232 0.00000 -0.02480 -0.02640 1.67366 A28 2.08639 -0.00079 0.00000 -0.00172 -0.00074 2.08565 A29 2.10212 -0.00063 0.00000 0.00906 0.00905 2.11117 A30 2.02291 0.00199 0.00000 0.00712 0.00526 2.02817 D1 1.62127 -0.01927 0.00000 -0.12933 -0.12885 1.49241 D2 -1.35753 -0.00929 0.00000 -0.04007 -0.04011 -1.39765 D3 -2.94939 -0.01029 0.00000 -0.12121 -0.12045 -3.06984 D4 0.35499 -0.00031 0.00000 -0.03194 -0.03171 0.32328 D5 -0.22175 -0.00828 0.00000 -0.07986 -0.07987 -0.30162 D6 3.08264 0.00170 0.00000 0.00940 0.00887 3.09151 D7 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D8 -2.09965 -0.00026 0.00000 -0.00589 -0.00463 -2.10428 D9 2.10504 0.00103 0.00000 0.01641 0.01608 2.12112 D10 -2.10498 -0.00103 0.00000 -0.01640 -0.01607 -2.12105 D11 2.07853 -0.00129 0.00000 -0.02230 -0.02071 2.05782 D12 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D13 2.09970 0.00026 0.00000 0.00590 0.00465 2.10435 D14 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D15 -2.07848 0.00129 0.00000 0.02231 0.02072 -2.05776 D16 -1.61055 0.01941 0.00000 0.12376 0.12322 -1.48732 D17 2.80751 0.01582 0.00000 0.15568 0.15507 2.96258 D18 0.20068 0.00763 0.00000 0.07445 0.07413 0.27482 D19 1.36789 0.00935 0.00000 0.03418 0.03411 1.40200 D20 -0.49724 0.00577 0.00000 0.06610 0.06595 -0.43128 D21 -3.10406 -0.00242 0.00000 -0.01513 -0.01498 -3.11905 D22 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D23 2.08956 -0.00014 0.00000 0.00970 0.00779 2.09736 D24 -2.11466 -0.00228 0.00000 -0.02645 -0.02465 -2.13931 D25 2.11472 0.00228 0.00000 0.02644 0.02463 2.13935 D26 -2.07893 0.00214 0.00000 0.03614 0.03243 -2.04650 D27 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D28 -2.08952 0.00014 0.00000 -0.00970 -0.00779 -2.09731 D29 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D30 2.07898 -0.00214 0.00000 -0.03615 -0.03244 2.04654 D31 1.61045 -0.01940 0.00000 -0.12373 -0.12319 1.48725 D32 -1.36793 -0.00935 0.00000 -0.03414 -0.03407 -1.40200 D33 -0.20073 -0.00763 0.00000 -0.07446 -0.07414 -0.27487 D34 3.10407 0.00242 0.00000 0.01513 0.01499 3.11906 D35 -2.80761 -0.01581 0.00000 -0.15565 -0.15504 -2.96265 D36 0.49720 -0.00576 0.00000 -0.06606 -0.06591 0.43128 D37 -1.62133 0.01928 0.00000 0.12937 0.12889 -1.49244 D38 0.22175 0.00828 0.00000 0.07988 0.07989 0.30164 D39 2.94932 0.01030 0.00000 0.12125 0.12050 3.06981 D40 1.35742 0.00930 0.00000 0.04010 0.04014 1.39756 D41 -3.08269 -0.00170 0.00000 -0.00939 -0.00886 -3.09155 D42 -0.35512 0.00032 0.00000 0.03198 0.03175 -0.32337 Item Value Threshold Converged? Maximum Force 0.019405 0.000450 NO RMS Force 0.007932 0.000300 NO Maximum Displacement 0.210870 0.001800 NO RMS Displacement 0.075023 0.001200 NO Predicted change in Energy=-2.316213D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.400132 5.018217 0.026601 2 6 0 -5.030703 3.800197 -0.131616 3 6 0 -4.633437 2.678459 0.557610 4 6 0 -2.943397 2.151400 -1.081254 5 6 0 -3.263368 3.249062 -1.845402 6 6 0 -2.728329 4.496858 -1.594486 7 1 0 -4.764558 5.897152 -0.469665 8 1 0 -5.688453 3.676446 -0.973817 9 1 0 -4.115009 3.185815 -2.499586 10 1 0 -1.850250 4.582313 -0.982233 11 1 0 -2.938326 5.327664 -2.240456 12 1 0 -3.775045 5.182597 0.884169 13 1 0 -5.225625 1.782305 0.552651 14 1 0 -3.993061 2.784779 1.414625 15 1 0 -2.083313 2.189179 -0.437289 16 1 0 -3.233372 1.161005 -1.379304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380661 0.000000 3 C 2.410574 1.375190 0.000000 4 C 3.401184 2.824392 2.412448 0.000000 5 C 2.815410 2.522753 2.824384 1.375196 0.000000 6 C 2.386349 2.815360 3.401107 2.410567 1.380660 7 H 1.073132 2.140638 3.381193 4.209670 3.340450 8 H 2.112097 1.075756 2.110522 3.142076 2.612156 9 H 3.133785 2.612133 3.142073 2.110534 1.075756 10 H 2.776626 3.383864 3.707008 2.667229 2.125916 11 H 2.715176 3.340420 4.209616 3.381187 2.140632 12 H 1.073861 2.125918 2.667242 3.707112 3.383922 13 H 3.380723 2.139650 1.074152 2.830979 3.428190 14 H 2.660933 2.120999 1.075109 2.780715 3.372801 15 H 3.685959 3.372821 2.780711 1.075110 2.121005 16 H 4.268018 3.428186 2.830988 1.074152 2.139656 6 7 8 9 10 6 C 0.000000 7 H 2.715193 0.000000 8 H 3.133790 2.457496 0.000000 9 H 2.112090 3.448745 2.245978 0.000000 10 H 1.073861 3.238012 3.943662 3.062955 0.000000 11 H 1.073133 2.606750 3.448782 2.457488 1.822795 12 H 2.776613 1.822797 3.062961 3.943667 2.747478 13 H 4.267960 4.264935 2.476304 3.538284 4.646403 14 H 3.685853 3.719223 3.061712 3.936591 3.683435 15 H 2.660927 4.575936 3.936605 3.061721 2.465436 16 H 3.380723 5.059947 3.538261 2.476322 3.711609 11 12 13 14 15 11 H 0.000000 12 H 3.237967 0.000000 13 H 5.059916 3.711612 0.000000 14 H 4.575844 2.465451 1.807530 0.000000 15 H 3.719213 3.683580 3.319586 2.726071 0.000000 16 H 4.264936 4.646496 2.843860 3.319610 1.807531 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 1.193303 1.205073 -0.203504 2 6 0 1.261368 -0.001776 0.463661 3 6 0 1.206101 -1.205463 -0.199084 4 6 0 -1.206347 -1.205263 -0.199056 5 6 0 -1.261385 -0.001545 0.463665 6 6 0 -1.193046 1.205264 -0.203541 7 1 0 1.303579 2.133800 0.322726 8 1 0 1.122994 0.001193 1.530476 9 1 0 -1.122984 0.001437 1.530476 10 1 0 -1.373599 1.235425 -1.261684 11 1 0 -1.303170 2.134029 0.322655 12 1 0 1.373879 1.235234 -1.261643 13 1 0 1.421732 -2.129459 0.304441 14 1 0 1.362900 -1.230192 -1.262411 15 1 0 -1.363170 -1.229989 -1.262379 16 1 0 -1.422128 -2.129210 0.304495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4799686 3.5217952 2.3073007 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 226.0640647861 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= 7.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001150 0.000000 -0.000073 Ang= 0.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724313. 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) = -231.577198725 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001796202 -0.010138709 -0.013571152 2 6 -0.007579902 0.011156667 0.027994453 3 6 0.000374582 0.000229858 -0.006984145 4 6 -0.006572362 0.002400143 -0.000252077 5 6 0.029918034 -0.000539045 -0.008360230 6 6 -0.015982730 -0.004588639 0.003665665 7 1 0.000972593 -0.001180500 -0.001001128 8 1 -0.005217903 0.001573365 0.005955396 9 1 0.006055020 -0.001943913 -0.004976593 10 1 -0.001471425 0.001044549 0.001689728 11 1 -0.001296800 -0.000472420 0.001199879 12 1 0.001900443 -0.000007084 -0.001580471 13 1 0.003795635 -0.001352080 -0.007002999 14 1 0.002046855 0.000311290 -0.001955818 15 1 -0.001729399 0.001488939 0.001705029 16 1 -0.007008843 0.002017581 0.003474465 ------------------------------------------------------------------- Cartesian Forces: Max 0.029918034 RMS 0.007779608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012855333 RMS 0.004965717 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 --- -0.22021 0.00625 0.01546 0.01747 0.02011 Eigenvalues --- 0.02402 0.03706 0.04722 0.05577 0.05842 Eigenvalues --- 0.05903 0.06160 0.06728 0.07185 0.07423 Eigenvalues --- 0.07686 0.07826 0.07856 0.07934 0.08552 Eigenvalues --- 0.08924 0.09471 0.13341 0.15460 0.15481 Eigenvalues --- 0.16090 0.17846 0.32189 0.36028 0.36029 Eigenvalues --- 0.36030 0.36031 0.36055 0.36058 0.36058 Eigenvalues --- 0.36060 0.36367 0.38832 0.39346 0.40697 Eigenvalues --- 0.41442 0.492101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.56910 -0.56112 0.18573 0.18572 -0.17778 R10 D17 D35 D36 D20 1 -0.17776 0.14422 -0.14414 -0.13833 0.13832 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06530 0.18573 -0.00117 -0.22021 2 R2 -0.57372 -0.56112 0.00000 0.00625 3 R3 0.00405 -0.00110 -0.02443 0.01546 4 R4 0.00335 -0.00097 0.00000 0.01747 5 R5 -0.06659 -0.17778 0.00000 0.02011 6 R6 -0.00002 0.01976 -0.01462 0.02402 7 R7 0.57410 0.56910 0.00000 0.03706 8 R8 -0.00427 -0.00246 0.00000 0.04722 9 R9 -0.00354 0.00095 0.00534 0.05577 10 R10 -0.06660 -0.17776 0.00000 0.05842 11 R11 -0.00354 0.00095 -0.01212 0.05903 12 R12 -0.00427 -0.00246 0.00000 0.06160 13 R13 0.06529 0.18572 0.00067 0.06728 14 R14 -0.00002 0.01976 0.00170 0.07185 15 R15 0.00335 -0.00097 0.00000 0.07423 16 R16 0.00405 -0.00110 0.00000 0.07686 17 A1 0.11126 0.10753 -0.00239 0.07826 18 A2 -0.02437 -0.02018 0.00000 0.07856 19 A3 -0.01837 -0.02362 -0.00112 0.07934 20 A4 0.03967 -0.00184 -0.00236 0.08552 21 A5 0.00832 0.02478 -0.00078 0.08924 22 A6 -0.01572 -0.00426 0.00000 0.09471 23 A7 -0.00061 -0.04336 0.00000 0.13341 24 A8 -0.01276 0.02287 0.00003 0.15460 25 A9 0.01282 0.01842 0.00347 0.15481 26 A10 -0.10710 -0.10345 -0.01177 0.16090 27 A11 0.03377 0.02803 0.00000 0.17846 28 A12 0.01858 0.02569 0.01406 0.32189 29 A13 -0.04110 -0.02180 -0.00051 0.36028 30 A14 -0.01294 -0.00309 -0.00003 0.36029 31 A15 0.01874 0.00360 -0.00011 0.36030 32 A16 -0.10717 -0.10349 -0.00015 0.36031 33 A17 -0.01295 -0.00308 -0.00058 0.36055 34 A18 -0.04107 -0.02177 -0.00014 0.36058 35 A19 0.01859 0.02568 -0.00005 0.36058 36 A20 0.03378 0.02804 -0.00144 0.36060 37 A21 0.01875 0.00360 0.00000 0.36367 38 A22 -0.00057 -0.04332 -0.00690 0.38832 39 A23 0.01283 0.01840 0.00000 0.39346 40 A24 -0.01275 0.02286 -0.00308 0.40697 41 A25 0.11118 0.10747 0.00000 0.41442 42 A26 0.00831 0.02479 -0.02753 0.49210 43 A27 0.03971 -0.00181 0.000001000.00000 44 A28 -0.01836 -0.02363 0.000001000.00000 45 A29 -0.02438 -0.02018 0.000001000.00000 46 A30 -0.01572 -0.00426 0.000001000.00000 47 D1 0.05659 0.05885 0.000001000.00000 48 D2 0.05731 0.06532 0.000001000.00000 49 D3 0.16810 0.11990 0.000001000.00000 50 D4 0.16882 0.12637 0.000001000.00000 51 D5 -0.01558 -0.02932 0.000001000.00000 52 D6 -0.01487 -0.02285 0.000001000.00000 53 D7 -0.00001 -0.00001 0.000001000.00000 54 D8 -0.00775 -0.00411 0.000001000.00000 55 D9 -0.00303 -0.00439 0.000001000.00000 56 D10 0.00301 0.00436 0.000001000.00000 57 D11 -0.00473 0.00026 0.000001000.00000 58 D12 -0.00001 -0.00001 0.000001000.00000 59 D13 0.00774 0.00410 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00471 -0.00027 0.000001000.00000 62 D16 0.06400 0.05793 0.000001000.00000 63 D17 0.17438 0.14422 0.000001000.00000 64 D18 -0.01050 -0.00198 0.000001000.00000 65 D19 0.05974 0.05202 0.000001000.00000 66 D20 0.17013 0.13832 0.000001000.00000 67 D21 -0.01475 -0.00788 0.000001000.00000 68 D22 0.00001 0.00001 0.000001000.00000 69 D23 -0.00353 0.00573 0.000001000.00000 70 D24 0.00116 0.00267 0.000001000.00000 71 D25 -0.00114 -0.00265 0.000001000.00000 72 D26 -0.00467 0.00307 0.000001000.00000 73 D27 0.00001 0.00001 0.000001000.00000 74 D28 0.00354 -0.00571 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00469 -0.00305 0.000001000.00000 77 D31 -0.06386 -0.05785 0.000001000.00000 78 D32 -0.05986 -0.05204 0.000001000.00000 79 D33 0.01069 0.00207 0.000001000.00000 80 D34 0.01469 0.00788 0.000001000.00000 81 D35 -0.17425 -0.14414 0.000001000.00000 82 D36 -0.17025 -0.13833 0.000001000.00000 83 D37 -0.05673 -0.05892 0.000001000.00000 84 D38 0.01540 0.02923 0.000001000.00000 85 D39 -0.16823 -0.11997 0.000001000.00000 86 D40 -0.05719 -0.06529 0.000001000.00000 87 D41 0.01494 0.02286 0.000001000.00000 88 D42 -0.16869 -0.12634 0.000001000.00000 RFO step: Lambda0=6.176072682D-06 Lambda=-2.45748520D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.06687184 RMS(Int)= 0.00227539 Iteration 2 RMS(Cart)= 0.00329211 RMS(Int)= 0.00062808 Iteration 3 RMS(Cart)= 0.00000976 RMS(Int)= 0.00062805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60907 -0.00961 0.00000 -0.00588 -0.00587 2.60320 R2 4.50955 0.00204 0.00000 -0.14238 -0.14229 4.36725 R3 2.02793 -0.00083 0.00000 -0.00158 -0.00158 2.02635 R4 2.02930 -0.00016 0.00000 0.00001 0.00001 2.02932 R5 2.59873 -0.00551 0.00000 -0.00133 -0.00134 2.59739 R6 2.03288 -0.00165 0.00000 0.00078 0.00078 2.03366 R7 4.55887 0.00069 0.00000 -0.17737 -0.17746 4.38140 R8 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R9 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R10 2.59874 -0.00551 0.00000 -0.00133 -0.00134 2.59740 R11 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03050 R12 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R13 2.60907 -0.00961 0.00000 -0.00588 -0.00587 2.60320 R14 2.03288 -0.00165 0.00000 0.00078 0.00078 2.03366 R15 2.02930 -0.00016 0.00000 0.00001 0.00001 2.02932 R16 2.02793 -0.00083 0.00000 -0.00158 -0.00158 2.02635 A1 1.62019 0.00669 0.00000 0.05790 0.05788 1.67808 A2 2.11118 -0.00082 0.00000 -0.00002 -0.00074 2.11044 A3 2.08565 0.00016 0.00000 0.00099 0.00212 2.08777 A4 1.67368 0.00283 0.00000 0.00543 0.00515 1.67883 A5 1.73974 -0.00993 0.00000 -0.06890 -0.06897 1.67077 A6 2.02818 0.00070 0.00000 0.00023 -0.00020 2.02798 A7 2.12968 0.00510 0.00000 -0.00738 -0.00792 2.12176 A8 2.06060 -0.00311 0.00000 -0.00104 -0.00156 2.05904 A9 2.06595 -0.00319 0.00000 -0.00430 -0.00479 2.06116 A10 1.61092 0.00687 0.00000 0.06472 0.06466 1.67558 A11 2.11642 -0.00096 0.00000 -0.00135 -0.00086 2.11556 A12 2.08394 -0.00029 0.00000 0.00032 0.00153 2.08547 A13 1.77298 -0.00064 0.00000 -0.03663 -0.03686 1.73612 A14 1.71718 -0.00986 0.00000 -0.06701 -0.06723 1.64995 A15 1.99826 0.00257 0.00000 0.01610 0.01394 2.01220 A16 1.61091 0.00687 0.00000 0.06475 0.06469 1.67559 A17 1.71717 -0.00986 0.00000 -0.06701 -0.06723 1.64994 A18 1.77299 -0.00064 0.00000 -0.03664 -0.03687 1.73612 A19 2.08394 -0.00029 0.00000 0.00031 0.00153 2.08547 A20 2.11642 -0.00096 0.00000 -0.00135 -0.00086 2.11556 A21 1.99826 0.00258 0.00000 0.01610 0.01394 2.01220 A22 2.12966 0.00510 0.00000 -0.00737 -0.00791 2.12175 A23 2.06597 -0.00319 0.00000 -0.00431 -0.00480 2.06116 A24 2.06059 -0.00310 0.00000 -0.00103 -0.00155 2.05903 A25 1.62024 0.00668 0.00000 0.05787 0.05785 1.67809 A26 1.73975 -0.00993 0.00000 -0.06890 -0.06897 1.67078 A27 1.67366 0.00283 0.00000 0.00544 0.00516 1.67882 A28 2.08565 0.00016 0.00000 0.00099 0.00212 2.08777 A29 2.11117 -0.00082 0.00000 -0.00001 -0.00073 2.11044 A30 2.02817 0.00070 0.00000 0.00023 -0.00020 2.02797 D1 1.49241 -0.01285 0.00000 -0.11242 -0.11242 1.37999 D2 -1.39765 -0.00685 0.00000 -0.05361 -0.05358 -1.45122 D3 -3.06984 -0.00554 0.00000 -0.07048 -0.07046 -3.14031 D4 0.32328 0.00046 0.00000 -0.01167 -0.01162 0.31167 D5 -0.30162 -0.00529 0.00000 -0.06671 -0.06682 -0.36844 D6 3.09151 0.00071 0.00000 -0.00790 -0.00797 3.08353 D7 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D8 -2.10428 -0.00011 0.00000 -0.00328 -0.00215 -2.10643 D9 2.12112 0.00052 0.00000 0.00941 0.01010 2.13122 D10 -2.12105 -0.00052 0.00000 -0.00941 -0.01010 -2.13115 D11 2.05782 -0.00063 0.00000 -0.01268 -0.01224 2.04557 D12 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D13 2.10435 0.00011 0.00000 0.00327 0.00214 2.10649 D14 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D15 -2.05776 0.00063 0.00000 0.01269 0.01225 -2.04551 D16 -1.48732 0.01272 0.00000 0.10865 0.10868 -1.37865 D17 2.96258 0.00928 0.00000 0.11104 0.11102 3.07360 D18 0.27482 0.00525 0.00000 0.06878 0.06872 0.34354 D19 1.40200 0.00671 0.00000 0.05011 0.05021 1.45221 D20 -0.43128 0.00327 0.00000 0.05251 0.05255 -0.37873 D21 -3.11905 -0.00075 0.00000 0.01024 0.01025 -3.10880 D22 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D23 2.09736 -0.00026 0.00000 0.00402 0.00268 2.10004 D24 -2.13931 -0.00074 0.00000 -0.00946 -0.00884 -2.14815 D25 2.13935 0.00074 0.00000 0.00946 0.00884 2.14819 D26 -2.04650 0.00048 0.00000 0.01348 0.01152 -2.03498 D27 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D28 -2.09731 0.00027 0.00000 -0.00402 -0.00268 -2.10000 D29 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D30 2.04654 -0.00048 0.00000 -0.01348 -0.01153 2.03502 D31 1.48725 -0.01271 0.00000 -0.10863 -0.10866 1.37860 D32 -1.40200 -0.00671 0.00000 -0.05010 -0.05020 -1.45220 D33 -0.27487 -0.00525 0.00000 -0.06877 -0.06871 -0.34359 D34 3.11906 0.00075 0.00000 -0.01025 -0.01025 3.10880 D35 -2.96265 -0.00927 0.00000 -0.11102 -0.11100 -3.07365 D36 0.43128 -0.00327 0.00000 -0.05250 -0.05254 0.37874 D37 -1.49244 0.01286 0.00000 0.11243 0.11244 -1.38000 D38 0.30164 0.00529 0.00000 0.06671 0.06682 0.36846 D39 3.06981 0.00554 0.00000 0.07050 0.07048 3.14030 D40 1.39756 0.00685 0.00000 0.05363 0.05360 1.45116 D41 -3.09155 -0.00071 0.00000 0.00791 0.00798 -3.08357 D42 -0.32337 -0.00046 0.00000 0.01169 0.01165 -0.31173 Item Value Threshold Converged? Maximum Force 0.012855 0.000450 NO RMS Force 0.004966 0.000300 NO Maximum Displacement 0.164446 0.001800 NO RMS Displacement 0.066912 0.001200 NO Predicted change in Energy=-1.332196D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.377846 5.006013 -0.001929 2 6 0 -5.056285 3.811140 -0.100192 3 6 0 -4.602533 2.672753 0.522210 4 6 0 -2.978278 2.166229 -1.052861 5 6 0 -3.230577 3.241819 -1.870580 6 6 0 -2.758797 4.501125 -1.571872 7 1 0 -4.741921 5.888162 -0.490891 8 1 0 -5.775474 3.702739 -0.893382 9 1 0 -4.032003 3.159093 -2.584027 10 1 0 -1.924564 4.610926 -0.904645 11 1 0 -2.960855 5.332779 -2.217894 12 1 0 -3.693788 5.162677 0.810914 13 1 0 -5.166854 1.760849 0.493416 14 1 0 -3.907321 2.756810 1.337161 15 1 0 -2.164037 2.213143 -0.353331 16 1 0 -3.295244 1.177190 -1.321547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377555 0.000000 3 C 2.401938 1.374481 0.000000 4 C 3.335809 2.816278 2.318538 0.000000 5 C 2.814332 2.606072 2.816299 1.374486 0.000000 6 C 2.311050 2.814316 3.335788 2.401933 1.377554 7 H 1.072296 2.136700 3.374115 4.156805 3.345270 8 H 2.108691 1.076167 2.107264 3.195403 2.764754 9 H 3.193423 2.764734 3.195424 2.107269 1.076166 10 H 2.643782 3.330838 3.600548 2.666239 2.124419 11 H 2.650498 3.345277 4.156804 3.374114 2.136701 12 H 1.073868 2.124421 2.666249 3.600599 3.330866 13 H 3.376239 2.137356 1.072780 2.710198 3.395721 14 H 2.659600 2.120782 1.074491 2.631371 3.314033 15 H 3.581139 3.314026 2.631364 1.074492 2.120784 16 H 4.192053 3.395684 2.710195 1.072780 2.137361 6 7 8 9 10 6 C 0.000000 7 H 2.650504 0.000000 8 H 3.193448 2.450776 0.000000 9 H 2.108687 3.511840 2.488679 0.000000 10 H 1.073868 3.120901 3.956569 3.060954 0.000000 11 H 1.072297 2.542280 3.511901 2.450780 1.821975 12 H 2.643771 1.821979 3.060958 3.956559 2.525415 13 H 4.192048 4.264287 2.462634 3.565618 4.537617 14 H 3.581091 3.720711 3.059429 3.943740 3.520620 15 H 2.659594 4.491121 3.943733 3.059431 2.471975 16 H 3.376238 4.997612 3.565567 2.462642 3.720634 11 12 13 14 15 11 H 0.000000 12 H 3.120866 0.000000 13 H 4.997632 3.720640 0.000000 14 H 4.491084 2.471988 1.813910 0.000000 15 H 3.720705 3.520703 3.152532 2.488448 0.000000 16 H 4.264291 4.537657 2.671643 3.152549 1.813910 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 1.155550 1.200878 -0.199417 2 6 0 1.303028 -0.000713 0.457915 3 6 0 1.159249 -1.201055 -0.196079 4 6 0 -1.159289 -1.201024 -0.196052 5 6 0 -1.303043 -0.000661 0.457916 6 6 0 -1.155500 1.200904 -0.199448 7 1 0 1.271171 2.131348 0.320849 8 1 0 1.244343 0.001198 1.532478 9 1 0 -1.244336 0.001278 1.532478 10 1 0 -1.262674 1.238356 -1.267298 11 1 0 -1.271109 2.131396 0.320783 12 1 0 1.262741 1.238359 -1.267264 13 1 0 1.335797 -2.132423 0.306157 14 1 0 1.244196 -1.233560 -1.266714 15 1 0 -1.244252 -1.233550 -1.266686 16 1 0 -1.335846 -2.132379 0.306206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5036343 3.6134047 2.3498409 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 227.3386005978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000000 -0.000038 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724371. 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) = -231.590490580 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 0.003355710 -0.005836549 -0.012216089 2 6 -0.003195680 0.007090212 0.018213543 3 6 0.003591720 -0.002860298 -0.008142719 4 6 -0.008558933 0.000930943 0.003638172 5 6 0.019443443 0.000026917 -0.003736070 6 6 -0.013349689 -0.000623721 0.003981190 7 1 -0.000440383 -0.000043827 0.000393313 8 1 -0.003931220 0.001347772 0.004810787 9 1 0.004920165 -0.001412993 -0.003772979 10 1 -0.000431517 0.000646601 0.000237640 11 1 0.000352191 -0.000291478 -0.000375386 12 1 0.000415569 0.000382384 -0.000584572 13 1 0.001113848 -0.000485040 -0.003134911 14 1 -0.000013202 0.000125224 -0.000208539 15 1 -0.000160786 0.000170990 -0.000065718 16 1 -0.003111236 0.000832863 0.000962337 ------------------------------------------------------------------- Cartesian Forces: Max 0.019443443 RMS 0.005502987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008650168 RMS 0.003132620 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 --- -0.21986 0.00614 0.01540 0.01658 0.02040 Eigenvalues --- 0.02437 0.03865 0.04978 0.05438 0.05852 Eigenvalues --- 0.06220 0.06236 0.06745 0.07025 0.07235 Eigenvalues --- 0.07853 0.07915 0.07928 0.07946 0.08853 Eigenvalues --- 0.09027 0.09200 0.14107 0.15221 0.15232 Eigenvalues --- 0.16054 0.18238 0.32002 0.36028 0.36029 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36062 0.36367 0.38794 0.39322 0.40691 Eigenvalues --- 0.41430 0.491021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.57577 -0.56216 0.18524 0.18523 -0.17735 R10 D17 D35 D36 D20 1 -0.17734 0.14036 -0.14027 -0.13640 0.13639 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06524 0.18524 -0.00146 -0.21986 2 R2 -0.57596 -0.56216 0.00000 0.00614 3 R3 0.00408 -0.00110 -0.01805 0.01540 4 R4 0.00338 -0.00099 0.00000 0.01658 5 R5 -0.06623 -0.17735 0.00000 0.02040 6 R6 -0.00001 0.01975 -0.00970 0.02437 7 R7 0.57392 0.57577 0.00000 0.03865 8 R8 -0.00426 -0.00243 0.00000 0.04978 9 R9 -0.00353 0.00096 0.00178 0.05438 10 R10 -0.06625 -0.17734 0.00000 0.05852 11 R11 -0.00353 0.00096 -0.00741 0.06220 12 R12 -0.00427 -0.00243 0.00000 0.06236 13 R13 0.06523 0.18523 0.00111 0.06745 14 R14 -0.00001 0.01976 0.00086 0.07025 15 R15 0.00338 -0.00098 0.00000 0.07235 16 R16 0.00407 -0.00110 0.00000 0.07853 17 A1 0.11048 0.10595 -0.00033 0.07915 18 A2 -0.02797 -0.02228 0.00000 0.07928 19 A3 -0.01586 -0.02154 -0.00004 0.07946 20 A4 0.04095 -0.00077 0.00120 0.08853 21 A5 0.00787 0.02517 0.00000 0.09027 22 A6 -0.01412 -0.00369 -0.00057 0.09200 23 A7 -0.00059 -0.04166 0.00000 0.14107 24 A8 -0.01226 0.02199 0.00003 0.15221 25 A9 0.01222 0.01742 0.00187 0.15232 26 A10 -0.10649 -0.09924 -0.00708 0.16054 27 A11 0.03356 0.02659 0.00000 0.18238 28 A12 0.01564 0.02286 0.01008 0.32002 29 A13 -0.04198 -0.02457 -0.00014 0.36028 30 A14 -0.01245 -0.00253 -0.00003 0.36029 31 A15 0.01555 0.00180 -0.00003 0.36030 32 A16 -0.10657 -0.09929 -0.00014 0.36031 33 A17 -0.01246 -0.00252 0.00006 0.36056 34 A18 -0.04194 -0.02454 -0.00001 0.36058 35 A19 0.01565 0.02286 0.00001 0.36058 36 A20 0.03356 0.02660 -0.00017 0.36062 37 A21 0.01555 0.00180 0.00000 0.36367 38 A22 -0.00055 -0.04161 -0.00612 0.38794 39 A23 0.01223 0.01741 0.00000 0.39322 40 A24 -0.01224 0.02198 -0.00070 0.40691 41 A25 0.11040 0.10589 0.00000 0.41430 42 A26 0.00786 0.02519 -0.01365 0.49102 43 A27 0.04099 -0.00074 0.000001000.00000 44 A28 -0.01585 -0.02154 0.000001000.00000 45 A29 -0.02798 -0.02228 0.000001000.00000 46 A30 -0.01412 -0.00369 0.000001000.00000 47 D1 0.05603 0.05968 0.000001000.00000 48 D2 0.05624 0.06441 0.000001000.00000 49 D3 0.16805 0.12060 0.000001000.00000 50 D4 0.16826 0.12532 0.000001000.00000 51 D5 -0.01578 -0.02846 0.000001000.00000 52 D6 -0.01557 -0.02373 0.000001000.00000 53 D7 0.00000 -0.00001 0.000001000.00000 54 D8 -0.00520 -0.00178 0.000001000.00000 55 D9 0.00093 -0.00226 0.000001000.00000 56 D10 -0.00094 0.00224 0.000001000.00000 57 D11 -0.00614 0.00048 0.000001000.00000 58 D12 -0.00001 -0.00001 0.000001000.00000 59 D13 0.00519 0.00177 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00612 -0.00049 0.000001000.00000 62 D16 0.06309 0.05305 0.000001000.00000 63 D17 0.17416 0.14036 0.000001000.00000 64 D18 -0.01102 -0.00386 0.000001000.00000 65 D19 0.05870 0.04908 0.000001000.00000 66 D20 0.16976 0.13639 0.000001000.00000 67 D21 -0.01542 -0.00783 0.000001000.00000 68 D22 0.00000 0.00001 0.000001000.00000 69 D23 -0.00252 0.00760 0.000001000.00000 70 D24 0.00343 0.00466 0.000001000.00000 71 D25 -0.00341 -0.00463 0.000001000.00000 72 D26 -0.00594 0.00296 0.000001000.00000 73 D27 0.00001 0.00001 0.000001000.00000 74 D28 0.00253 -0.00759 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00595 -0.00294 0.000001000.00000 77 D31 -0.06296 -0.05297 0.000001000.00000 78 D32 -0.05882 -0.04910 0.000001000.00000 79 D33 0.01121 0.00395 0.000001000.00000 80 D34 0.01535 0.00783 0.000001000.00000 81 D35 -0.17403 -0.14027 0.000001000.00000 82 D36 -0.16989 -0.13640 0.000001000.00000 83 D37 -0.05616 -0.05975 0.000001000.00000 84 D38 0.01559 0.02838 0.000001000.00000 85 D39 -0.16818 -0.12066 0.000001000.00000 86 D40 -0.05611 -0.06438 0.000001000.00000 87 D41 0.01564 0.02374 0.000001000.00000 88 D42 -0.16813 -0.12529 0.000001000.00000 RFO step: Lambda0=9.637868912D-06 Lambda=-1.49870769D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.06255559 RMS(Int)= 0.00213597 Iteration 2 RMS(Cart)= 0.00316494 RMS(Int)= 0.00049861 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00049859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60320 -0.00401 0.00000 0.00111 0.00113 2.60433 R2 4.36725 0.00001 0.00000 -0.16241 -0.16233 4.20492 R3 2.02635 -0.00007 0.00000 0.00029 0.00029 2.02663 R4 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R5 2.59739 -0.00112 0.00000 0.00511 0.00510 2.60249 R6 2.03366 -0.00105 0.00000 0.00142 0.00142 2.03508 R7 4.38140 -0.00129 0.00000 -0.18466 -0.18474 4.19667 R8 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R9 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R10 2.59740 -0.00112 0.00000 0.00510 0.00509 2.60249 R11 2.03050 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R12 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R13 2.60320 -0.00401 0.00000 0.00111 0.00113 2.60433 R14 2.03366 -0.00105 0.00000 0.00142 0.00142 2.03508 R15 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R16 2.02635 -0.00007 0.00000 0.00029 0.00029 2.02663 A1 1.67808 0.00416 0.00000 0.05746 0.05676 1.73483 A2 2.11044 -0.00075 0.00000 -0.00248 -0.00402 2.10642 A3 2.08777 0.00016 0.00000 -0.00172 -0.00079 2.08698 A4 1.67883 0.00303 0.00000 0.02607 0.02604 1.70487 A5 1.67077 -0.00616 0.00000 -0.05911 -0.05883 1.61194 A6 2.02798 0.00015 0.00000 -0.00551 -0.00529 2.02268 A7 2.12176 0.00361 0.00000 -0.00404 -0.00453 2.11723 A8 2.05904 -0.00232 0.00000 -0.00351 -0.00369 2.05534 A9 2.06116 -0.00212 0.00000 -0.00382 -0.00400 2.05716 A10 1.67558 0.00430 0.00000 0.06171 0.06097 1.73655 A11 2.11556 -0.00086 0.00000 -0.00480 -0.00493 2.11063 A12 2.08547 -0.00005 0.00000 -0.00122 -0.00028 2.08519 A13 1.73612 0.00092 0.00000 -0.01096 -0.01076 1.72537 A14 1.64995 -0.00580 0.00000 -0.05112 -0.05096 1.59899 A15 2.01220 0.00102 0.00000 0.00474 0.00405 2.01625 A16 1.67559 0.00430 0.00000 0.06171 0.06097 1.73657 A17 1.64994 -0.00580 0.00000 -0.05112 -0.05096 1.59898 A18 1.73612 0.00092 0.00000 -0.01096 -0.01076 1.72536 A19 2.08547 -0.00005 0.00000 -0.00122 -0.00028 2.08519 A20 2.11556 -0.00086 0.00000 -0.00480 -0.00493 2.11063 A21 2.01220 0.00102 0.00000 0.00474 0.00405 2.01625 A22 2.12175 0.00361 0.00000 -0.00404 -0.00453 2.11722 A23 2.06116 -0.00212 0.00000 -0.00382 -0.00400 2.05716 A24 2.05903 -0.00232 0.00000 -0.00351 -0.00369 2.05534 A25 1.67809 0.00416 0.00000 0.05745 0.05674 1.73483 A26 1.67078 -0.00616 0.00000 -0.05911 -0.05883 1.61195 A27 1.67882 0.00303 0.00000 0.02608 0.02604 1.70486 A28 2.08777 0.00016 0.00000 -0.00172 -0.00079 2.08698 A29 2.11044 -0.00075 0.00000 -0.00248 -0.00402 2.10643 A30 2.02797 0.00015 0.00000 -0.00551 -0.00529 2.02268 D1 1.37999 -0.00865 0.00000 -0.11001 -0.11015 1.26984 D2 -1.45122 -0.00517 0.00000 -0.06773 -0.06773 -1.51896 D3 -3.14031 -0.00261 0.00000 -0.04335 -0.04357 3.09931 D4 0.31167 0.00088 0.00000 -0.00107 -0.00116 0.31050 D5 -0.36844 -0.00396 0.00000 -0.07482 -0.07486 -0.44330 D6 3.08353 -0.00047 0.00000 -0.03254 -0.03245 3.05108 D7 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D8 -2.10643 0.00023 0.00000 0.00230 0.00335 -2.10308 D9 2.13122 0.00063 0.00000 0.01378 0.01520 2.14642 D10 -2.13115 -0.00063 0.00000 -0.01380 -0.01521 -2.14637 D11 2.04557 -0.00040 0.00000 -0.01149 -0.01185 2.03372 D12 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 D13 2.10649 -0.00023 0.00000 -0.00231 -0.00336 2.10313 D14 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D15 -2.04551 0.00040 0.00000 0.01148 0.01185 -2.03366 D16 -1.37865 0.00857 0.00000 0.10766 0.10786 -1.27079 D17 3.07360 0.00488 0.00000 0.08169 0.08189 -3.12769 D18 0.34354 0.00433 0.00000 0.08417 0.08418 0.42772 D19 1.45221 0.00504 0.00000 0.06538 0.06545 1.51766 D20 -0.37873 0.00136 0.00000 0.03941 0.03949 -0.33924 D21 -3.10880 0.00081 0.00000 0.04189 0.04178 -3.06701 D22 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D23 2.10004 -0.00037 0.00000 -0.00038 -0.00128 2.09876 D24 -2.14815 -0.00047 0.00000 -0.00896 -0.00918 -2.15733 D25 2.14819 0.00047 0.00000 0.00895 0.00917 2.15737 D26 -2.03498 0.00011 0.00000 0.00858 0.00790 -2.02708 D27 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D28 -2.10000 0.00037 0.00000 0.00038 0.00128 -2.09872 D29 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D30 2.03502 -0.00011 0.00000 -0.00858 -0.00790 2.02712 D31 1.37860 -0.00856 0.00000 -0.10764 -0.10784 1.27076 D32 -1.45220 -0.00504 0.00000 -0.06539 -0.06546 -1.51765 D33 -0.34359 -0.00433 0.00000 -0.08415 -0.08417 -0.42775 D34 3.10880 -0.00081 0.00000 -0.04189 -0.04179 3.06702 D35 -3.07365 -0.00488 0.00000 -0.08167 -0.08187 3.12766 D36 0.37874 -0.00136 0.00000 -0.03941 -0.03949 0.33925 D37 -1.38000 0.00865 0.00000 0.11001 0.11014 -1.26985 D38 0.36846 0.00396 0.00000 0.07481 0.07485 0.44331 D39 3.14030 0.00261 0.00000 0.04335 0.04357 -3.09931 D40 1.45116 0.00517 0.00000 0.06775 0.06775 1.51892 D41 -3.08357 0.00047 0.00000 0.03255 0.03246 -3.05111 D42 -0.31173 -0.00088 0.00000 0.00109 0.00118 -0.31055 Item Value Threshold Converged? Maximum Force 0.008650 0.000450 NO RMS Force 0.003133 0.000300 NO Maximum Displacement 0.183703 0.001800 NO RMS Displacement 0.062403 0.001200 NO Predicted change in Energy=-8.337667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.352588 4.996316 -0.035992 2 6 0 -5.070523 3.820343 -0.066904 3 6 0 -4.571045 2.662200 0.486128 4 6 0 -3.015270 2.177039 -1.022531 5 6 0 -3.196341 3.235908 -1.884293 6 6 0 -2.793720 4.510201 -1.547586 7 1 0 -4.734036 5.882938 -0.503478 8 1 0 -5.855470 3.730912 -0.798761 9 1 0 -3.934791 3.132000 -2.661241 10 1 0 -1.999823 4.644845 -0.837189 11 1 0 -2.974293 5.334207 -2.209819 12 1 0 -3.620577 5.150286 0.734409 13 1 0 -5.129531 1.747334 0.447480 14 1 0 -3.837072 2.723648 1.267827 15 1 0 -2.238888 2.225240 -0.281954 16 1 0 -3.342408 1.190031 -1.285546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378150 0.000000 3 C 2.401756 1.377178 0.000000 4 C 3.272613 2.799595 2.220780 0.000000 5 C 2.802170 2.675261 2.799615 1.377180 0.000000 6 C 2.225150 2.802169 3.272611 2.401752 1.378150 7 H 1.072448 2.134975 3.373284 4.117919 3.358262 8 H 2.107538 1.076919 2.107803 3.245201 2.914512 9 H 3.246869 2.914496 3.245221 2.107805 1.076919 10 H 2.510169 3.271443 3.506170 2.674986 2.124425 11 H 2.596034 3.358280 4.117932 3.373283 2.134977 12 H 1.073809 2.124428 2.674996 3.506199 3.271455 13 H 3.375392 2.136689 1.072558 2.610685 3.374944 14 H 2.670341 2.122651 1.074033 2.493968 3.257116 15 H 3.493864 3.257108 2.493961 1.074033 2.122653 16 H 4.131543 3.374908 2.610681 1.072558 2.136691 6 7 8 9 10 6 C 0.000000 7 H 2.596035 0.000000 8 H 3.246898 2.444591 0.000000 9 H 2.107536 3.586418 2.741631 0.000000 10 H 1.073809 3.019960 3.962672 3.059406 0.000000 11 H 1.072448 2.511853 3.586478 2.444597 1.819045 12 H 2.510160 1.819047 3.059408 3.962657 2.313490 13 H 4.131554 4.261920 2.452485 3.606779 4.454326 14 H 3.493838 3.731378 3.059297 3.951440 3.390807 15 H 2.670338 4.433237 3.951431 3.059298 2.493977 16 H 3.375389 4.956979 3.606732 2.452488 3.733537 11 12 13 14 15 11 H 0.000000 12 H 3.019932 0.000000 13 H 4.957010 3.733545 0.000000 14 H 4.433218 2.493988 1.815657 0.000000 15 H 3.731374 3.390863 3.019320 2.281321 0.000000 16 H 4.261922 4.454348 2.551034 3.019335 1.815657 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 1.112558 1.200856 -0.192560 2 6 0 1.337626 -0.000288 0.444540 3 6 0 1.110410 -1.200898 -0.190696 4 6 0 -1.110370 -1.200932 -0.190674 5 6 0 -1.337635 -0.000317 0.444541 6 6 0 -1.112592 1.200818 -0.192583 7 1 0 1.255888 2.129714 0.323991 8 1 0 1.370820 0.001308 1.520946 9 1 0 -1.370811 0.001300 1.520948 10 1 0 -1.156757 1.248655 -1.264417 11 1 0 -1.255965 2.129686 0.323937 12 1 0 1.156733 1.248722 -1.264391 13 1 0 1.275559 -2.132152 0.315143 14 1 0 1.140674 -1.245214 -1.263388 15 1 0 -1.140646 -1.245271 -1.263364 16 1 0 -1.275475 -2.132182 0.315185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5200555 3.7209393 2.3883459 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 228.5933359456 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= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 0.000000 -0.000016 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.598481510 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 0.002342990 -0.003742550 -0.008782258 2 6 -0.000924846 0.004104359 0.011272576 3 6 0.003546871 -0.002314785 -0.007679215 4 6 -0.007951133 0.001270788 0.003470910 5 6 0.011965523 0.000082646 -0.001226705 6 6 -0.009459893 -0.000060380 0.002663041 7 1 -0.000915146 0.000339903 0.001056337 8 1 -0.002249137 0.000954130 0.003920895 9 1 0.003983589 -0.000989699 -0.002122894 10 1 0.000952481 0.000028679 -0.001274596 11 1 0.001091893 -0.000286322 -0.000890463 12 1 -0.001187107 0.000695846 0.000800000 13 1 -0.000580005 0.000171122 -0.000306423 14 1 -0.001852539 0.000359698 0.001481684 15 1 0.001486067 -0.000681524 -0.001756152 16 1 -0.000249608 0.000068088 -0.000626737 ------------------------------------------------------------------- Cartesian Forces: Max 0.011965523 RMS 0.003820970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004854997 RMS 0.001829336 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 --- -0.21957 0.00608 0.01558 0.01668 0.02061 Eigenvalues --- 0.02453 0.03993 0.05167 0.05245 0.05971 Eigenvalues --- 0.06282 0.06565 0.06685 0.06812 0.06893 Eigenvalues --- 0.07992 0.08064 0.08117 0.08118 0.08705 Eigenvalues --- 0.09231 0.09496 0.14923 0.15032 0.15038 Eigenvalues --- 0.16115 0.18679 0.31811 0.36028 0.36029 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36063 0.36367 0.38759 0.39289 0.40653 Eigenvalues --- 0.41445 0.490741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.58120 -0.56461 0.18452 0.18452 -0.17673 R10 D17 D35 D36 D20 1 -0.17672 0.13715 -0.13707 -0.13432 0.13430 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06510 0.18452 -0.00091 -0.21957 2 R2 -0.57784 -0.56461 0.00000 0.00608 3 R3 0.00412 -0.00110 0.00000 0.01558 4 R4 0.00341 -0.00100 -0.01028 0.01668 5 R5 -0.06563 -0.17673 0.00000 0.02061 6 R6 0.00000 0.01974 -0.00538 0.02453 7 R7 0.57523 0.58120 0.00000 0.03993 8 R8 -0.00423 -0.00242 0.00000 0.05167 9 R9 -0.00351 0.00096 0.00054 0.05245 10 R10 -0.06564 -0.17672 0.00000 0.05971 11 R11 -0.00350 0.00096 0.00000 0.06282 12 R12 -0.00423 -0.00242 0.00007 0.06565 13 R13 0.06509 0.18452 -0.00115 0.06685 14 R14 0.00000 0.01974 0.00079 0.06812 15 R15 0.00341 -0.00100 0.00000 0.06893 16 R16 0.00412 -0.00110 0.00000 0.07992 17 A1 0.10944 0.10494 -0.00010 0.08064 18 A2 -0.03408 -0.02631 0.00012 0.08117 19 A3 -0.01507 -0.02089 0.00000 0.08118 20 A4 0.04268 0.00058 0.00000 0.08705 21 A5 0.00804 0.02500 0.00063 0.09231 22 A6 -0.01398 -0.00427 0.00028 0.09496 23 A7 -0.00041 -0.03969 0.00000 0.14923 24 A8 -0.01143 0.02134 0.00087 0.15032 25 A9 0.01135 0.01598 -0.00002 0.15038 26 A10 -0.10670 -0.09506 -0.00475 0.16115 27 A11 0.03623 0.02742 0.00000 0.18679 28 A12 0.01477 0.02205 0.00643 0.31811 29 A13 -0.04302 -0.02791 -0.00013 0.36028 30 A14 -0.01112 -0.00235 -0.00002 0.36029 31 A15 0.01424 0.00162 -0.00003 0.36030 32 A16 -0.10678 -0.09512 -0.00011 0.36031 33 A17 -0.01113 -0.00233 0.00016 0.36056 34 A18 -0.04298 -0.02788 0.00001 0.36058 35 A19 0.01478 0.02205 0.00002 0.36058 36 A20 0.03623 0.02743 0.00025 0.36063 37 A21 0.01424 0.00162 0.00000 0.36367 38 A22 -0.00036 -0.03964 -0.00457 0.38759 39 A23 0.01137 0.01597 0.00000 0.39289 40 A24 -0.01142 0.02134 0.00032 0.40653 41 A25 0.10936 0.10487 0.00000 0.41445 42 A26 0.00804 0.02502 -0.00840 0.49074 43 A27 0.04272 0.00061 0.000001000.00000 44 A28 -0.01505 -0.02089 0.000001000.00000 45 A29 -0.03408 -0.02630 0.000001000.00000 46 A30 -0.01398 -0.00427 0.000001000.00000 47 D1 0.05556 0.05864 0.000001000.00000 48 D2 0.05490 0.06250 0.000001000.00000 49 D3 0.16792 0.11972 0.000001000.00000 50 D4 0.16726 0.12358 0.000001000.00000 51 D5 -0.01550 -0.02823 0.000001000.00000 52 D6 -0.01616 -0.02437 0.000001000.00000 53 D7 0.00000 -0.00001 0.000001000.00000 54 D8 -0.00221 0.00073 0.000001000.00000 55 D9 0.00576 0.00072 0.000001000.00000 56 D10 -0.00577 -0.00074 0.000001000.00000 57 D11 -0.00799 0.00001 0.000001000.00000 58 D12 -0.00001 -0.00001 0.000001000.00000 59 D13 0.00221 -0.00074 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00797 -0.00002 0.000001000.00000 62 D16 0.06052 0.04873 0.000001000.00000 63 D17 0.17208 0.13715 0.000001000.00000 64 D18 -0.01206 -0.00492 0.000001000.00000 65 D19 0.05675 0.04589 0.000001000.00000 66 D20 0.16832 0.13430 0.000001000.00000 67 D21 -0.01582 -0.00776 0.000001000.00000 68 D22 0.00000 0.00001 0.000001000.00000 69 D23 -0.00113 0.00967 0.000001000.00000 70 D24 0.00665 0.00788 0.000001000.00000 71 D25 -0.00663 -0.00786 0.000001000.00000 72 D26 -0.00776 0.00180 0.000001000.00000 73 D27 0.00001 0.00001 0.000001000.00000 74 D28 0.00113 -0.00966 0.000001000.00000 75 D29 0.00000 0.00001 0.000001000.00000 76 D30 0.00778 -0.00179 0.000001000.00000 77 D31 -0.06039 -0.04866 0.000001000.00000 78 D32 -0.05687 -0.04591 0.000001000.00000 79 D33 0.01224 0.00500 0.000001000.00000 80 D34 0.01576 0.00775 0.000001000.00000 81 D35 -0.17196 -0.13707 0.000001000.00000 82 D36 -0.16844 -0.13432 0.000001000.00000 83 D37 -0.05569 -0.05870 0.000001000.00000 84 D38 0.01532 0.02815 0.000001000.00000 85 D39 -0.16805 -0.11978 0.000001000.00000 86 D40 -0.05477 -0.06247 0.000001000.00000 87 D41 0.01623 0.02438 0.000001000.00000 88 D42 -0.16713 -0.12356 0.000001000.00000 RFO step: Lambda0=3.769646459D-06 Lambda=-6.08515537D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05291817 RMS(Int)= 0.00222986 Iteration 2 RMS(Cart)= 0.00313308 RMS(Int)= 0.00064146 Iteration 3 RMS(Cart)= 0.00000736 RMS(Int)= 0.00064144 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60433 -0.00209 0.00000 0.00127 0.00129 2.60562 R2 4.20492 0.00155 0.00000 -0.15598 -0.15588 4.04905 R3 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 R4 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R5 2.60249 -0.00054 0.00000 0.00712 0.00710 2.60958 R6 2.03508 -0.00110 0.00000 0.00123 0.00123 2.03631 R7 4.19667 0.00104 0.00000 -0.17199 -0.17210 4.02457 R8 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R9 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R10 2.60249 -0.00054 0.00000 0.00712 0.00709 2.60959 R11 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R12 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R13 2.60433 -0.00208 0.00000 0.00127 0.00129 2.60562 R14 2.03508 -0.00110 0.00000 0.00123 0.00123 2.03631 R15 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R16 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 A1 1.73483 0.00214 0.00000 0.05723 0.05644 1.79127 A2 2.10642 -0.00066 0.00000 -0.00719 -0.00984 2.09658 A3 2.08698 -0.00019 0.00000 -0.00840 -0.00845 2.07854 A4 1.70487 0.00241 0.00000 0.04166 0.04162 1.74649 A5 1.61194 -0.00237 0.00000 -0.02968 -0.02914 1.58280 A6 2.02268 -0.00004 0.00000 -0.01242 -0.01260 2.01008 A7 2.11723 0.00208 0.00000 -0.01010 -0.01060 2.10662 A8 2.05534 -0.00127 0.00000 0.00026 0.00019 2.05554 A9 2.05716 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A10 1.73655 0.00215 0.00000 0.06004 0.05918 1.79573 A11 2.11063 -0.00080 0.00000 -0.01110 -0.01246 2.09817 A12 2.08519 -0.00031 0.00000 -0.00868 -0.00909 2.07610 A13 1.72537 0.00175 0.00000 0.01396 0.01436 1.73973 A14 1.59899 -0.00186 0.00000 -0.01291 -0.01244 1.58654 A15 2.01625 0.00026 0.00000 -0.00565 -0.00609 2.01016 A16 1.73657 0.00214 0.00000 0.06002 0.05917 1.79574 A17 1.59898 -0.00186 0.00000 -0.01291 -0.01244 1.58654 A18 1.72536 0.00175 0.00000 0.01396 0.01437 1.73973 A19 2.08519 -0.00031 0.00000 -0.00868 -0.00909 2.07610 A20 2.11063 -0.00080 0.00000 -0.01110 -0.01246 2.09817 A21 2.01625 0.00026 0.00000 -0.00565 -0.00609 2.01016 A22 2.11722 0.00208 0.00000 -0.01009 -0.01060 2.10662 A23 2.05716 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A24 2.05534 -0.00127 0.00000 0.00026 0.00020 2.05554 A25 1.73483 0.00214 0.00000 0.05723 0.05643 1.79127 A26 1.61195 -0.00237 0.00000 -0.02968 -0.02914 1.58281 A27 1.70486 0.00241 0.00000 0.04166 0.04162 1.74649 A28 2.08698 -0.00019 0.00000 -0.00840 -0.00845 2.07853 A29 2.10643 -0.00066 0.00000 -0.00719 -0.00984 2.09659 A30 2.02268 -0.00004 0.00000 -0.01242 -0.01260 2.01008 D1 1.26984 -0.00485 0.00000 -0.10928 -0.10938 1.16046 D2 -1.51896 -0.00309 0.00000 -0.07603 -0.07598 -1.59494 D3 3.09931 -0.00075 0.00000 -0.02366 -0.02416 3.07514 D4 0.31050 0.00102 0.00000 0.00959 0.00924 0.31974 D5 -0.44330 -0.00330 0.00000 -0.10645 -0.10626 -0.54956 D6 3.05108 -0.00153 0.00000 -0.07320 -0.07286 2.97822 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D8 -2.10308 0.00039 0.00000 0.00670 0.00755 -2.09552 D9 2.14642 0.00057 0.00000 0.01967 0.02140 2.16782 D10 -2.14637 -0.00057 0.00000 -0.01969 -0.02142 -2.16779 D11 2.03372 -0.00017 0.00000 -0.01298 -0.01386 2.01986 D12 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D13 2.10313 -0.00039 0.00000 -0.00672 -0.00757 2.09556 D14 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D15 -2.03366 0.00017 0.00000 0.01296 0.01384 -2.01982 D16 -1.27079 0.00485 0.00000 0.10780 0.10798 -1.16281 D17 -3.12769 0.00156 0.00000 0.05425 0.05476 -3.07293 D18 0.42772 0.00386 0.00000 0.12605 0.12582 0.55354 D19 1.51766 0.00309 0.00000 0.07468 0.07473 1.59239 D20 -0.33924 -0.00020 0.00000 0.02113 0.02150 -0.31774 D21 -3.06701 0.00209 0.00000 0.09293 0.09256 -2.97445 D22 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D23 2.09876 -0.00043 0.00000 -0.00377 -0.00407 2.09469 D24 -2.15733 -0.00033 0.00000 -0.01043 -0.01117 -2.16850 D25 2.15737 0.00032 0.00000 0.01042 0.01116 2.16852 D26 -2.02708 -0.00010 0.00000 0.00665 0.00710 -2.01998 D27 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D28 -2.09872 0.00043 0.00000 0.00376 0.00405 -2.09467 D29 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D30 2.02712 0.00010 0.00000 -0.00667 -0.00711 2.02001 D31 1.27076 -0.00485 0.00000 -0.10778 -0.10796 1.16279 D32 -1.51765 -0.00309 0.00000 -0.07469 -0.07474 -1.59239 D33 -0.42775 -0.00386 0.00000 -0.12603 -0.12580 -0.55355 D34 3.06702 -0.00209 0.00000 -0.09294 -0.09257 2.97445 D35 3.12766 -0.00156 0.00000 -0.05423 -0.05474 3.07292 D36 0.33925 0.00020 0.00000 -0.02115 -0.02152 0.31774 D37 -1.26985 0.00485 0.00000 0.10927 0.10938 -1.16047 D38 0.44331 0.00330 0.00000 0.10644 0.10624 0.54955 D39 -3.09931 0.00075 0.00000 0.02366 0.02416 -3.07515 D40 1.51892 0.00309 0.00000 0.07606 0.07601 1.59493 D41 -3.05111 0.00153 0.00000 0.07322 0.07288 -2.97823 D42 -0.31055 -0.00102 0.00000 -0.00956 -0.00920 -0.31975 Item Value Threshold Converged? Maximum Force 0.004855 0.000450 NO RMS Force 0.001829 0.000300 NO Maximum Displacement 0.210551 0.001800 NO RMS Displacement 0.052689 0.001200 NO Predicted change in Energy=-3.751741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.330699 4.985093 -0.070522 2 6 0 -5.082659 3.830037 -0.030657 3 6 0 -4.542945 2.653660 0.450821 4 6 0 -3.050965 2.188395 -0.995963 5 6 0 -3.159103 3.230201 -1.895921 6 6 0 -2.829624 4.516999 -1.526088 7 1 0 -4.738632 5.878653 -0.502472 8 1 0 -5.932248 3.760974 -0.689886 9 1 0 -3.823372 3.103360 -2.734856 10 1 0 -2.056614 4.668756 -0.796691 11 1 0 -2.974752 5.328620 -2.212854 12 1 0 -3.575748 5.142498 0.676383 13 1 0 -5.113437 1.745491 0.420108 14 1 0 -3.801262 2.700981 1.225336 15 1 0 -2.285606 2.228318 -0.244406 16 1 0 -3.368710 1.201411 -1.271782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378835 0.000000 3 C 2.398421 1.380932 0.000000 4 C 3.211803 2.784705 2.129709 0.000000 5 C 2.790047 2.745738 2.784711 1.380933 0.000000 6 C 2.142664 2.790053 3.211802 2.398421 1.378834 7 H 1.073051 2.130209 3.368625 4.087756 3.383919 8 H 2.108800 1.077569 2.111283 3.296738 3.070272 9 H 3.301056 3.070269 3.296749 2.111285 1.077569 10 H 2.408081 3.232214 3.434930 2.679671 2.119725 11 H 2.558553 3.383934 4.087763 3.368627 2.130211 12 H 1.073590 2.119726 2.679676 3.434948 3.232216 13 H 3.368741 2.132949 1.072928 2.540711 3.374578 14 H 2.678940 2.119968 1.073409 2.399971 3.230276 15 H 3.436924 3.230278 2.399966 1.073409 2.119969 16 H 4.084690 3.374565 2.540712 1.072929 2.132949 6 7 8 9 10 6 C 0.000000 7 H 2.558554 0.000000 8 H 3.301073 2.438116 0.000000 9 H 2.108799 3.677429 3.010269 0.000000 10 H 1.073590 2.956964 3.981962 3.054241 0.000000 11 H 1.073051 2.517780 3.677463 2.438119 1.812158 12 H 2.408076 1.812159 3.054242 3.981954 2.168444 13 H 4.084696 4.251430 2.442275 3.669043 4.401165 14 H 3.436908 3.736520 3.054956 3.980643 3.317308 15 H 2.678941 4.405550 3.980639 3.054958 2.512607 16 H 3.368740 4.934077 3.669018 2.442277 3.737618 11 12 13 14 15 11 H 0.000000 12 H 2.956946 0.000000 13 H 4.934094 3.737623 0.000000 14 H 4.405537 2.512611 1.811948 0.000000 15 H 3.736520 3.317343 2.944712 2.163507 0.000000 16 H 4.251433 4.401180 2.490499 2.944726 1.811948 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 1.071320 1.199091 -0.183479 2 6 0 1.372869 0.000288 0.427361 3 6 0 1.064866 -1.199322 -0.183413 4 6 0 -1.064843 -1.199343 -0.183399 5 6 0 -1.372869 0.000269 0.427362 6 6 0 -1.071344 1.199069 -0.183493 7 1 0 1.258866 2.124999 0.325401 8 1 0 1.505137 0.000940 1.496781 9 1 0 -1.505132 0.000931 1.496783 10 1 0 -1.084231 1.256451 -1.255471 11 1 0 -1.258914 2.124982 0.325370 12 1 0 1.084213 1.256491 -1.255456 13 1 0 1.245273 -2.126409 0.325642 14 1 0 1.081762 -1.256119 -1.255185 15 1 0 -1.081746 -1.256155 -1.255170 16 1 0 -1.245226 -2.126428 0.325669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572753 3.8027922 2.4155846 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 229.6895375758 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= 7.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 0.000000 0.000003 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.602095694 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 -0.001269574 0.000548593 -0.002178712 2 6 0.000451478 0.001429863 0.003191014 3 6 0.000868953 -0.002422215 -0.003622025 4 6 -0.004172834 -0.000850038 0.001267036 5 6 0.003483058 0.000483888 0.000251531 6 6 -0.001929092 0.000754285 -0.001538897 7 1 -0.000463825 0.000499850 0.000483940 8 1 -0.000178324 0.000424830 0.002269586 9 1 0.002287163 -0.000344172 -0.000121108 10 1 0.001594017 -0.000239014 -0.001540001 11 1 0.000604721 0.000166376 -0.000552605 12 1 -0.001509615 0.000728791 0.001469667 13 1 -0.001117014 0.000122690 0.001191000 14 1 -0.001839425 0.000245090 0.002099573 15 1 0.002039647 -0.000964454 -0.001661999 16 1 0.001150665 -0.000584363 -0.001008002 ------------------------------------------------------------------- Cartesian Forces: Max 0.004172834 RMS 0.001586349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004104991 RMS 0.001127353 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 --- -0.21932 0.00603 0.01450 0.01631 0.02079 Eigenvalues --- 0.02520 0.04138 0.04965 0.05252 0.06227 Eigenvalues --- 0.06269 0.06393 0.06601 0.06640 0.07008 Eigenvalues --- 0.07927 0.08189 0.08283 0.08286 0.08679 Eigenvalues --- 0.09690 0.09893 0.14849 0.14872 0.15778 Eigenvalues --- 0.16234 0.19092 0.31537 0.36029 0.36029 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36064 0.36367 0.38695 0.39301 0.40597 Eigenvalues --- 0.41487 0.489501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.58960 -0.56424 0.18366 0.18365 -0.17609 R10 D17 D35 D36 D20 1 -0.17608 0.13259 -0.13252 -0.13128 0.13126 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06475 0.18366 -0.00156 -0.21932 2 R2 -0.57924 -0.56424 0.00000 0.00603 3 R3 0.00415 -0.00113 0.00000 0.01450 4 R4 0.00344 -0.00100 -0.00299 0.01631 5 R5 -0.06498 -0.17609 0.00000 0.02079 6 R6 0.00000 0.01970 -0.00103 0.02520 7 R7 0.57719 0.58960 0.00000 0.04138 8 R8 -0.00420 -0.00243 -0.00013 0.04965 9 R9 -0.00349 0.00099 0.00000 0.05252 10 R10 -0.06499 -0.17608 0.00084 0.06227 11 R11 -0.00349 0.00099 0.00000 0.06269 12 R12 -0.00420 -0.00243 0.00000 0.06393 13 R13 0.06474 0.18365 0.00000 0.06601 14 R14 0.00001 0.01971 -0.00015 0.06640 15 R15 0.00344 -0.00100 -0.00365 0.07008 16 R16 0.00415 -0.00113 0.00000 0.07927 17 A1 0.10880 0.10295 0.00064 0.08189 18 A2 -0.04274 -0.03214 -0.00214 0.08283 19 A3 -0.01769 -0.02277 0.00000 0.08286 20 A4 0.04425 0.00110 0.00000 0.08679 21 A5 0.00896 0.02544 0.00077 0.09690 22 A6 -0.01630 -0.00635 0.00169 0.09893 23 A7 -0.00018 -0.03712 -0.00018 0.14849 24 A8 -0.01044 0.02065 0.00000 0.14872 25 A9 0.01031 0.01430 0.00000 0.15778 26 A10 -0.10730 -0.09268 -0.00018 0.16234 27 A11 0.04256 0.03142 0.00000 0.19092 28 A12 0.01823 0.02491 0.00601 0.31537 29 A13 -0.04456 -0.03167 0.00045 0.36029 30 A14 -0.01046 -0.00283 0.00001 0.36029 31 A15 0.01634 0.00434 0.00023 0.36030 32 A16 -0.10738 -0.09273 0.00002 0.36031 33 A17 -0.01047 -0.00282 0.00023 0.36056 34 A18 -0.04451 -0.03163 0.00003 0.36058 35 A19 0.01825 0.02491 0.00003 0.36058 36 A20 0.04255 0.03142 0.00068 0.36064 37 A21 0.01635 0.00434 0.00000 0.36367 38 A22 -0.00013 -0.03708 -0.00530 0.38695 39 A23 0.01033 0.01429 0.00000 0.39301 40 A24 -0.01043 0.02065 0.00215 0.40597 41 A25 0.10871 0.10288 0.00000 0.41487 42 A26 0.00896 0.02546 -0.00269 0.48950 43 A27 0.04430 0.00113 0.000001000.00000 44 A28 -0.01766 -0.02277 0.000001000.00000 45 A29 -0.04274 -0.03214 0.000001000.00000 46 A30 -0.01630 -0.00635 0.000001000.00000 47 D1 0.05499 0.05940 0.000001000.00000 48 D2 0.05367 0.06208 0.000001000.00000 49 D3 0.16656 0.11815 0.000001000.00000 50 D4 0.16524 0.12082 0.000001000.00000 51 D5 -0.01478 -0.02487 0.000001000.00000 52 D6 -0.01610 -0.02219 0.000001000.00000 53 D7 0.00000 -0.00001 0.000001000.00000 54 D8 0.00029 0.00201 0.000001000.00000 55 D9 0.01072 0.00321 0.000001000.00000 56 D10 -0.01073 -0.00323 0.000001000.00000 57 D11 -0.01044 -0.00121 0.000001000.00000 58 D12 -0.00001 -0.00001 0.000001000.00000 59 D13 -0.00029 -0.00202 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01043 0.00120 0.000001000.00000 62 D16 0.05786 0.04265 0.000001000.00000 63 D17 0.16902 0.13259 0.000001000.00000 64 D18 -0.01243 -0.00785 0.000001000.00000 65 D19 0.05473 0.04133 0.000001000.00000 66 D20 0.16589 0.13126 0.000001000.00000 67 D21 -0.01556 -0.00917 0.000001000.00000 68 D22 0.00000 0.00001 0.000001000.00000 69 D23 -0.00009 0.01112 0.000001000.00000 70 D24 0.01008 0.01184 0.000001000.00000 71 D25 -0.01007 -0.01182 0.000001000.00000 72 D26 -0.01015 -0.00070 0.000001000.00000 73 D27 0.00001 0.00001 0.000001000.00000 74 D28 0.00009 -0.01111 0.000001000.00000 75 D29 0.00000 0.00001 0.000001000.00000 76 D30 0.01017 0.00072 0.000001000.00000 77 D31 -0.05773 -0.04258 0.000001000.00000 78 D32 -0.05485 -0.04134 0.000001000.00000 79 D33 0.01261 0.00793 0.000001000.00000 80 D34 0.01549 0.00917 0.000001000.00000 81 D35 -0.16889 -0.13252 0.000001000.00000 82 D36 -0.16601 -0.13128 0.000001000.00000 83 D37 -0.05512 -0.05946 0.000001000.00000 84 D38 0.01460 0.02479 0.000001000.00000 85 D39 -0.16668 -0.11820 0.000001000.00000 86 D40 -0.05355 -0.06205 0.000001000.00000 87 D41 0.01617 0.02220 0.000001000.00000 88 D42 -0.16511 -0.12080 0.000001000.00000 RFO step: Lambda0=1.105928604D-05 Lambda=-1.06286814D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01539093 RMS(Int)= 0.00026088 Iteration 2 RMS(Cart)= 0.00024026 RMS(Int)= 0.00016970 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60562 0.00062 0.00000 0.00598 0.00598 2.61160 R2 4.04905 0.00410 0.00000 -0.03091 -0.03091 4.01814 R3 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 R4 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R5 2.60958 0.00151 0.00000 0.00690 0.00690 2.61648 R6 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R7 4.02457 0.00311 0.00000 -0.02293 -0.02294 4.00163 R8 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R9 2.02845 0.00025 0.00000 0.00089 0.00089 2.02934 R10 2.60959 0.00151 0.00000 0.00690 0.00690 2.61648 R11 2.02845 0.00025 0.00000 0.00089 0.00089 2.02934 R12 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R13 2.60562 0.00062 0.00000 0.00598 0.00598 2.61160 R14 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R15 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R16 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 A1 1.79127 -0.00025 0.00000 0.01112 0.01103 1.80230 A2 2.09658 -0.00010 0.00000 -0.00402 -0.00435 2.09223 A3 2.07854 -0.00040 0.00000 -0.00743 -0.00777 2.07077 A4 1.74649 0.00109 0.00000 0.01575 0.01583 1.76232 A5 1.58280 0.00075 0.00000 0.01807 0.01813 1.60093 A6 2.01008 -0.00023 0.00000 -0.00961 -0.01004 2.00004 A7 2.10662 0.00300 0.00000 0.00495 0.00487 2.11150 A8 2.05554 -0.00137 0.00000 -0.00102 -0.00099 2.05455 A9 2.05652 -0.00159 0.00000 -0.00266 -0.00263 2.05389 A10 1.79573 -0.00013 0.00000 0.00946 0.00936 1.80510 A11 2.09817 -0.00046 0.00000 -0.00788 -0.00820 2.08997 A12 2.07610 -0.00042 0.00000 -0.00631 -0.00678 2.06932 A13 1.73973 0.00156 0.00000 0.01478 0.01491 1.75464 A14 1.58654 0.00104 0.00000 0.02657 0.02662 1.61316 A15 2.01016 -0.00025 0.00000 -0.00933 -0.00991 2.00025 A16 1.79574 -0.00013 0.00000 0.00946 0.00936 1.80510 A17 1.58654 0.00104 0.00000 0.02657 0.02662 1.61316 A18 1.73973 0.00156 0.00000 0.01479 0.01491 1.75464 A19 2.07610 -0.00042 0.00000 -0.00631 -0.00678 2.06932 A20 2.09817 -0.00046 0.00000 -0.00788 -0.00820 2.08997 A21 2.01016 -0.00025 0.00000 -0.00932 -0.00990 2.00025 A22 2.10662 0.00300 0.00000 0.00495 0.00488 2.11150 A23 2.05652 -0.00159 0.00000 -0.00266 -0.00263 2.05389 A24 2.05554 -0.00137 0.00000 -0.00102 -0.00099 2.05455 A25 1.79127 -0.00025 0.00000 0.01113 0.01103 1.80229 A26 1.58281 0.00075 0.00000 0.01806 0.01813 1.60094 A27 1.74649 0.00109 0.00000 0.01575 0.01583 1.76231 A28 2.07853 -0.00040 0.00000 -0.00743 -0.00777 2.07077 A29 2.09659 -0.00010 0.00000 -0.00403 -0.00435 2.09223 A30 2.01008 -0.00023 0.00000 -0.00961 -0.01003 2.00005 D1 1.16046 -0.00115 0.00000 -0.02276 -0.02283 1.13763 D2 -1.59494 -0.00086 0.00000 -0.02579 -0.02582 -1.62076 D3 3.07514 -0.00002 0.00000 0.00272 0.00259 3.07773 D4 0.31974 0.00027 0.00000 -0.00031 -0.00041 0.31933 D5 -0.54956 -0.00177 0.00000 -0.04849 -0.04839 -0.59795 D6 2.97822 -0.00148 0.00000 -0.05152 -0.05139 2.92683 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.09552 0.00025 0.00000 0.00128 0.00128 -2.09424 D9 2.16782 0.00022 0.00000 0.00586 0.00586 2.17368 D10 -2.16779 -0.00022 0.00000 -0.00589 -0.00588 -2.17367 D11 2.01986 0.00003 0.00000 -0.00460 -0.00459 2.01527 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.09556 -0.00025 0.00000 -0.00130 -0.00131 2.09425 D14 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.01982 -0.00003 0.00000 0.00457 0.00456 -2.01526 D16 -1.16281 0.00110 0.00000 0.02368 0.02373 -1.13908 D17 -3.07293 -0.00054 0.00000 0.00226 0.00242 -3.07051 D18 0.55354 0.00212 0.00000 0.05879 0.05867 0.61221 D19 1.59239 0.00086 0.00000 0.02706 0.02707 1.61946 D20 -0.31774 -0.00078 0.00000 0.00564 0.00577 -0.31197 D21 -2.97445 0.00188 0.00000 0.06217 0.06201 -2.91244 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.09469 -0.00017 0.00000 0.00213 0.00215 2.09685 D24 -2.16850 -0.00007 0.00000 -0.00067 -0.00058 -2.16908 D25 2.16852 0.00007 0.00000 0.00065 0.00056 2.16908 D26 -2.01998 -0.00011 0.00000 0.00279 0.00273 -2.01726 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -2.09467 0.00017 0.00000 -0.00215 -0.00218 -2.09684 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 2.02001 0.00011 0.00000 -0.00281 -0.00275 2.01726 D31 1.16279 -0.00110 0.00000 -0.02366 -0.02371 1.13908 D32 -1.59239 -0.00086 0.00000 -0.02706 -0.02707 -1.61947 D33 -0.55355 -0.00212 0.00000 -0.05878 -0.05865 -0.61220 D34 2.97445 -0.00188 0.00000 -0.06217 -0.06201 2.91243 D35 3.07292 0.00054 0.00000 -0.00224 -0.00241 3.07051 D36 0.31774 0.00078 0.00000 -0.00564 -0.00577 0.31196 D37 -1.16047 0.00115 0.00000 0.02276 0.02283 -1.13764 D38 0.54955 0.00177 0.00000 0.04849 0.04839 0.59795 D39 -3.07515 0.00002 0.00000 -0.00271 -0.00258 -3.07773 D40 1.59493 0.00086 0.00000 0.02581 0.02584 1.62077 D41 -2.97823 0.00148 0.00000 0.05154 0.05140 -2.92683 D42 -0.31975 -0.00027 0.00000 0.00033 0.00043 -0.31932 Item Value Threshold Converged? Maximum Force 0.004105 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.063156 0.001800 NO RMS Displacement 0.015415 0.001200 NO Predicted change in Energy=-5.408771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.326552 4.987801 -0.079154 2 6 0 -5.082832 3.832569 -0.020804 3 6 0 -4.539678 2.648023 0.447070 4 6 0 -3.056193 2.185411 -0.991461 5 6 0 -3.148957 3.229509 -1.896075 6 6 0 -2.836943 4.523281 -1.523617 7 1 0 -4.747245 5.881897 -0.499624 8 1 0 -5.949850 3.768662 -0.656907 9 1 0 -3.789952 3.095122 -2.751351 10 1 0 -2.050090 4.677804 -0.809497 11 1 0 -2.971230 5.328066 -2.221809 12 1 0 -3.585036 5.156465 0.678927 13 1 0 -5.124252 1.747613 0.422749 14 1 0 -3.819523 2.692238 1.242458 15 1 0 -2.272317 2.209754 -0.257863 16 1 0 -3.365725 1.199233 -1.282492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382000 0.000000 3 C 2.407674 1.384583 0.000000 4 C 3.209284 2.786139 2.117572 0.000000 5 C 2.789179 2.760471 2.786137 1.384583 0.000000 6 C 2.126308 2.789184 3.209284 2.407674 1.382000 7 H 1.073865 2.131111 3.375982 4.094578 3.397023 8 H 2.110733 1.077234 2.112625 3.315398 3.109860 9 H 3.318254 3.109865 3.315402 2.112626 1.077233 10 H 2.410763 3.245610 3.449206 2.693951 2.117951 11 H 2.558056 3.397028 4.094579 3.375982 2.131110 12 H 1.073769 2.117951 2.693953 3.449208 3.245607 13 H 3.374470 2.132016 1.073805 2.543330 3.387440 14 H 2.696914 2.119466 1.073881 2.414528 3.254030 15 H 3.459677 3.254032 2.414526 1.073881 2.119466 16 H 4.089554 3.387443 2.543333 1.073805 2.132016 6 7 8 9 10 6 C 0.000000 7 H 2.558057 0.000000 8 H 3.318257 2.436547 0.000000 9 H 2.110734 3.708477 3.083101 0.000000 10 H 1.073769 2.969934 4.007237 3.050049 0.000000 11 H 1.073865 2.535129 3.708482 2.436547 1.807198 12 H 2.410761 1.807198 3.050049 4.007236 2.191023 13 H 4.089554 4.252670 2.435550 3.697438 4.422094 14 H 3.459675 3.750926 3.050339 4.014188 3.359150 15 H 2.696913 4.434902 4.014185 3.050340 2.538692 16 H 3.374469 4.944574 3.697434 2.435551 3.749010 11 12 13 14 15 11 H 0.000000 12 H 2.969929 0.000000 13 H 4.944576 3.749011 0.000000 14 H 4.434901 2.538694 1.807362 0.000000 15 H 3.750925 3.359154 2.968222 2.208530 0.000000 16 H 4.252670 4.422098 2.510176 2.968227 1.807362 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 1.063150 1.203691 -0.180650 2 6 0 1.380237 0.000647 0.421071 3 6 0 1.058789 -1.203979 -0.181106 4 6 0 -1.058783 -1.203985 -0.181104 5 6 0 -1.380234 0.000641 0.421072 6 6 0 -1.063158 1.203684 -0.180652 7 1 0 1.267558 2.126767 0.328599 8 1 0 1.541550 0.000328 1.486158 9 1 0 -1.541551 0.000323 1.486159 10 1 0 -1.095516 1.267685 -1.252024 11 1 0 -1.267571 2.126761 0.328593 12 1 0 1.095508 1.267695 -1.252021 13 1 0 1.255093 -2.125883 0.333302 14 1 0 1.104268 -1.270984 -1.251929 15 1 0 -1.104262 -1.270992 -1.251927 16 1 0 -1.255083 -2.125888 0.333306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400300 3.8036893 2.4052153 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 229.3686415171 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 0.000000 0.000003 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.602654165 A.U. after 12 cycles NFock= 12 Conv=0.14D-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 -0.003215868 -0.000491489 0.000952289 2 6 0.000965112 0.000872401 0.001971339 3 6 -0.000984509 0.000289543 -0.001582804 4 6 -0.001436473 0.000430745 -0.001145016 5 6 0.002162536 0.000498574 0.000810981 6 6 0.000696016 -0.001711176 -0.002841392 7 1 -0.000266179 -0.000141899 -0.000248971 8 1 0.000551900 0.000124837 0.000671279 9 1 0.000687003 0.000082626 0.000540219 10 1 0.000305828 0.000118523 0.000327447 11 1 -0.000285267 -0.000135923 -0.000230472 12 1 0.000353631 0.000103687 0.000281217 13 1 -0.000636075 0.000219591 0.000405861 14 1 0.000499447 -0.000124496 0.000199642 15 1 0.000161203 -0.000018994 0.000527596 16 1 0.000441694 -0.000116552 -0.000639217 ------------------------------------------------------------------- Cartesian Forces: Max 0.003215868 RMS 0.000972300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002827313 RMS 0.000611649 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 --- -0.21898 0.00604 0.01426 0.01690 0.02073 Eigenvalues --- 0.02478 0.04188 0.04877 0.05337 0.06088 Eigenvalues --- 0.06248 0.06481 0.06669 0.06736 0.07135 Eigenvalues --- 0.07904 0.08168 0.08261 0.08278 0.08654 Eigenvalues --- 0.09835 0.10029 0.14878 0.14904 0.15927 Eigenvalues --- 0.16292 0.19192 0.31267 0.36026 0.36029 Eigenvalues --- 0.36030 0.36033 0.36056 0.36058 0.36058 Eigenvalues --- 0.36064 0.36367 0.38579 0.39292 0.40583 Eigenvalues --- 0.41522 0.488721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.59825 -0.55750 0.18270 0.18269 -0.17698 R10 D17 D35 D36 D20 1 -0.17698 0.13029 -0.13022 -0.12818 0.12817 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 0.18270 -0.00189 -0.21898 2 R2 -0.57950 -0.55750 0.00000 0.00604 3 R3 0.00417 -0.00135 0.00000 0.01426 4 R4 0.00345 -0.00109 -0.00040 0.01690 5 R5 -0.06470 -0.17698 0.00000 0.02073 6 R6 0.00000 0.01962 -0.00036 0.02478 7 R7 0.57851 0.59825 0.00000 0.04188 8 R8 -0.00419 -0.00266 0.00022 0.04877 9 R9 -0.00347 0.00084 0.00000 0.05337 10 R10 -0.06472 -0.17698 0.00038 0.06088 11 R11 -0.00347 0.00084 0.00000 0.06248 12 R12 -0.00419 -0.00266 0.00000 0.06481 13 R13 0.06461 0.18269 0.00000 0.06669 14 R14 0.00000 0.01962 0.00005 0.06736 15 R15 0.00345 -0.00109 0.00016 0.07135 16 R16 0.00416 -0.00134 0.00000 0.07904 17 A1 0.10830 0.10032 0.00010 0.08168 18 A2 -0.04592 -0.03351 0.00000 0.08261 19 A3 -0.02069 -0.02364 0.00023 0.08278 20 A4 0.04525 -0.00150 0.00000 0.08654 21 A5 0.00951 0.02179 -0.00034 0.09835 22 A6 -0.01855 -0.00583 -0.00012 0.10029 23 A7 -0.00005 -0.03678 -0.00001 0.14878 24 A8 -0.01014 0.02044 0.00000 0.14904 25 A9 0.01003 0.01393 0.00000 0.15927 26 A10 -0.10761 -0.09425 -0.00107 0.16292 27 A11 0.04562 0.03544 0.00000 0.19192 28 A12 0.02184 0.02898 0.00219 0.31267 29 A13 -0.04578 -0.03578 0.00084 0.36026 30 A14 -0.01004 -0.00817 0.00007 0.36029 31 A15 0.01900 0.00882 0.00009 0.36030 32 A16 -0.10770 -0.09431 0.00054 0.36033 33 A17 -0.01004 -0.00815 -0.00001 0.36056 34 A18 -0.04573 -0.03575 0.00000 0.36058 35 A19 0.02186 0.02898 0.00000 0.36058 36 A20 0.04562 0.03544 -0.00005 0.36064 37 A21 0.01901 0.00882 0.00000 0.36367 38 A22 0.00001 -0.03673 -0.00150 0.38579 39 A23 0.01004 0.01392 0.00000 0.39292 40 A24 -0.01013 0.02044 0.00033 0.40583 41 A25 0.10821 0.10026 0.00000 0.41522 42 A26 0.00950 0.02180 -0.00440 0.48872 43 A27 0.04529 -0.00146 0.000001000.00000 44 A28 -0.02067 -0.02364 0.000001000.00000 45 A29 -0.04592 -0.03351 0.000001000.00000 46 A30 -0.01854 -0.00583 0.000001000.00000 47 D1 0.05479 0.06352 0.000001000.00000 48 D2 0.05312 0.06702 0.000001000.00000 49 D3 0.16600 0.11669 0.000001000.00000 50 D4 0.16433 0.12019 0.000001000.00000 51 D5 -0.01389 -0.01401 0.000001000.00000 52 D6 -0.01556 -0.01051 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00029 0.00117 0.000001000.00000 55 D9 0.01145 0.00234 0.000001000.00000 56 D10 -0.01146 -0.00235 0.000001000.00000 57 D11 -0.01117 -0.00117 0.000001000.00000 58 D12 -0.00001 -0.00001 0.000001000.00000 59 D13 -0.00029 -0.00117 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01115 0.00117 0.000001000.00000 62 D16 0.05617 0.03640 0.000001000.00000 63 D17 0.16707 0.13029 0.000001000.00000 64 D18 -0.01253 -0.01967 0.000001000.00000 65 D19 0.05357 0.03428 0.000001000.00000 66 D20 0.16447 0.12817 0.000001000.00000 67 D21 -0.01513 -0.02178 0.000001000.00000 68 D22 0.00000 0.00001 0.000001000.00000 69 D23 -0.00038 0.01015 0.000001000.00000 70 D24 0.01063 0.01249 0.000001000.00000 71 D25 -0.01062 -0.01247 0.000001000.00000 72 D26 -0.01100 -0.00233 0.000001000.00000 73 D27 0.00001 0.00001 0.000001000.00000 74 D28 0.00038 -0.01014 0.000001000.00000 75 D29 0.00000 0.00001 0.000001000.00000 76 D30 0.01102 0.00235 0.000001000.00000 77 D31 -0.05604 -0.03633 0.000001000.00000 78 D32 -0.05369 -0.03430 0.000001000.00000 79 D33 0.01271 0.01975 0.000001000.00000 80 D34 0.01506 0.02178 0.000001000.00000 81 D35 -0.16694 -0.13022 0.000001000.00000 82 D36 -0.16460 -0.12818 0.000001000.00000 83 D37 -0.05492 -0.06359 0.000001000.00000 84 D38 0.01371 0.01393 0.000001000.00000 85 D39 -0.16612 -0.11675 0.000001000.00000 86 D40 -0.05300 -0.06700 0.000001000.00000 87 D41 0.01563 0.01052 0.000001000.00000 88 D42 -0.16420 -0.12017 0.000001000.00000 RFO step: Lambda0=1.639131047D-05 Lambda=-9.10998102D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00434232 RMS(Int)= 0.00001630 Iteration 2 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61160 -0.00155 0.00000 -0.00012 -0.00012 2.61148 R2 4.01814 0.00283 0.00000 -0.00753 -0.00753 4.01061 R3 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 R4 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 R5 2.61648 -0.00085 0.00000 -0.00278 -0.00277 2.61371 R6 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R7 4.00163 0.00107 0.00000 0.00479 0.00479 4.00642 R8 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R9 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R10 2.61648 -0.00085 0.00000 -0.00278 -0.00277 2.61371 R11 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R12 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R13 2.61160 -0.00155 0.00000 -0.00012 -0.00012 2.61148 R14 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R15 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 R16 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 A1 1.80230 -0.00002 0.00000 0.00497 0.00495 1.80725 A2 2.09223 -0.00025 0.00000 -0.00360 -0.00362 2.08862 A3 2.07077 0.00015 0.00000 0.00028 0.00027 2.07104 A4 1.76232 0.00050 0.00000 0.00272 0.00274 1.76506 A5 1.60093 -0.00051 0.00000 -0.00047 -0.00047 1.60046 A6 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 A7 2.11150 0.00127 0.00000 0.00138 0.00137 2.11287 A8 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A9 2.05389 -0.00073 0.00000 -0.00206 -0.00207 2.05182 A10 1.80510 0.00026 0.00000 0.00279 0.00277 1.80787 A11 2.08997 -0.00044 0.00000 -0.00321 -0.00321 2.08676 A12 2.06932 0.00018 0.00000 0.00179 0.00179 2.07111 A13 1.75464 0.00078 0.00000 0.00345 0.00346 1.75810 A14 1.61316 -0.00067 0.00000 -0.00311 -0.00311 1.61005 A15 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00005 A16 1.80510 0.00026 0.00000 0.00279 0.00277 1.80787 A17 1.61316 -0.00067 0.00000 -0.00311 -0.00310 1.61005 A18 1.75464 0.00078 0.00000 0.00345 0.00346 1.75810 A19 2.06932 0.00018 0.00000 0.00179 0.00179 2.07111 A20 2.08997 -0.00044 0.00000 -0.00321 -0.00321 2.08676 A21 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00005 A22 2.11150 0.00127 0.00000 0.00139 0.00137 2.11287 A23 2.05389 -0.00073 0.00000 -0.00207 -0.00207 2.05182 A24 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A25 1.80229 -0.00002 0.00000 0.00497 0.00495 1.80725 A26 1.60094 -0.00051 0.00000 -0.00047 -0.00047 1.60046 A27 1.76231 0.00050 0.00000 0.00273 0.00274 1.76506 A28 2.07077 0.00015 0.00000 0.00028 0.00027 2.07104 A29 2.09223 -0.00025 0.00000 -0.00360 -0.00362 2.08862 A30 2.00005 0.00012 0.00000 -0.00037 -0.00038 1.99966 D1 1.13763 -0.00100 0.00000 -0.00815 -0.00815 1.12948 D2 -1.62076 -0.00060 0.00000 -0.00158 -0.00158 -1.62235 D3 3.07773 -0.00050 0.00000 -0.00295 -0.00296 3.07477 D4 0.31933 -0.00010 0.00000 0.00362 0.00361 0.32294 D5 -0.59795 -0.00042 0.00000 -0.01063 -0.01063 -0.60858 D6 2.92683 -0.00002 0.00000 -0.00406 -0.00406 2.92278 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.09424 0.00000 0.00000 -0.00100 -0.00100 -2.09524 D9 2.17368 -0.00007 0.00000 -0.00086 -0.00085 2.17283 D10 -2.17367 0.00007 0.00000 0.00085 0.00084 -2.17284 D11 2.01527 0.00007 0.00000 -0.00015 -0.00016 2.01511 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.09425 0.00000 0.00000 0.00099 0.00099 2.09524 D14 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.01526 -0.00007 0.00000 0.00014 0.00015 -2.01511 D16 -1.13908 0.00086 0.00000 0.00928 0.00928 -1.12980 D17 -3.07051 -0.00009 0.00000 0.00454 0.00455 -3.06596 D18 0.61221 0.00028 0.00000 0.00786 0.00786 0.62007 D19 1.61946 0.00048 0.00000 0.00286 0.00285 1.62231 D20 -0.31197 -0.00047 0.00000 -0.00188 -0.00188 -0.31385 D21 -2.91244 -0.00010 0.00000 0.00143 0.00143 -2.91101 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09685 0.00004 0.00000 0.00145 0.00145 2.09830 D24 -2.16908 0.00006 0.00000 0.00100 0.00100 -2.16808 D25 2.16908 -0.00006 0.00000 -0.00101 -0.00101 2.16808 D26 -2.01726 -0.00002 0.00000 0.00044 0.00045 -2.01681 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09684 -0.00004 0.00000 -0.00146 -0.00146 -2.09830 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01726 0.00002 0.00000 -0.00045 -0.00046 2.01680 D31 1.13908 -0.00086 0.00000 -0.00928 -0.00928 1.12980 D32 -1.61947 -0.00048 0.00000 -0.00285 -0.00284 -1.62231 D33 -0.61220 -0.00028 0.00000 -0.00786 -0.00786 -0.62006 D34 2.91243 0.00010 0.00000 -0.00143 -0.00142 2.91101 D35 3.07051 0.00009 0.00000 -0.00454 -0.00455 3.06596 D36 0.31196 0.00047 0.00000 0.00189 0.00188 0.31385 D37 -1.13764 0.00100 0.00000 0.00815 0.00816 -1.12949 D38 0.59795 0.00042 0.00000 0.01063 0.01063 0.60858 D39 -3.07773 0.00050 0.00000 0.00295 0.00296 -3.07477 D40 1.62077 0.00060 0.00000 0.00158 0.00158 1.62235 D41 -2.92683 0.00002 0.00000 0.00406 0.00406 -2.92277 D42 -0.31932 0.00010 0.00000 -0.00362 -0.00361 -0.32293 Item Value Threshold Converged? Maximum Force 0.002827 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.016799 0.001800 NO RMS Displacement 0.004346 0.001200 NO Predicted change in Energy=-3.742616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.325470 4.987293 -0.080808 2 6 0 -5.083610 3.833750 -0.015137 3 6 0 -4.540969 2.648597 0.447420 4 6 0 -3.055705 2.185432 -0.992830 5 6 0 -3.143214 3.228656 -1.896729 6 6 0 -2.838655 4.523644 -1.522567 7 1 0 -4.750572 5.879661 -0.500963 8 1 0 -5.952332 3.770357 -0.648064 9 1 0 -3.781062 3.093266 -2.753533 10 1 0 -2.051399 4.682206 -0.808621 11 1 0 -2.973258 5.325421 -2.224421 12 1 0 -3.582874 5.159779 0.676446 13 1 0 -5.130122 1.750868 0.422962 14 1 0 -3.818435 2.687896 1.241986 15 1 0 -2.274074 2.206306 -0.255571 16 1 0 -3.364628 1.200316 -1.289023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381937 0.000000 3 C 2.407273 1.383115 0.000000 4 C 3.208506 2.790203 2.120106 0.000000 5 C 2.790716 2.769776 2.790201 1.383115 0.000000 6 C 2.122324 2.790721 3.208508 2.407274 1.381936 7 H 1.074041 2.129012 3.373891 4.094122 3.399939 8 H 2.109358 1.076705 2.109592 3.319834 3.121497 9 H 3.320719 3.121499 3.319832 2.109592 1.076705 10 H 2.407112 3.247121 3.451256 2.697488 2.118690 11 H 2.556929 3.399942 4.094123 3.373891 2.129011 12 H 1.074538 2.118690 2.697487 3.451251 3.247116 13 H 3.372787 2.128965 1.074065 2.548827 3.393026 14 H 2.700758 2.119907 1.074678 2.414256 3.255745 15 H 3.460153 3.255745 2.414256 1.074678 2.119907 16 H 4.089522 3.393031 2.548829 1.074065 2.128965 6 7 8 9 10 6 C 0.000000 7 H 2.556929 0.000000 8 H 3.320720 2.432083 0.000000 9 H 2.109358 3.711875 3.099333 0.000000 10 H 1.074538 2.968853 4.009305 3.049450 0.000000 11 H 1.074041 2.536994 3.711874 2.432082 1.807772 12 H 2.407112 1.807772 3.049450 4.009303 2.186073 13 H 4.089522 4.247896 2.429292 3.702987 4.425842 14 H 3.460158 3.754213 3.049184 4.016204 3.362244 15 H 2.700757 4.436981 4.016203 3.049184 2.546670 16 H 3.372788 4.943495 3.702992 2.429293 3.752188 11 12 13 14 15 11 H 0.000000 12 H 2.968855 0.000000 13 H 4.943493 3.752187 0.000000 14 H 4.436986 2.546671 1.808132 0.000000 15 H 3.754212 3.362235 2.970664 2.204464 0.000000 16 H 4.247897 4.425838 2.520113 2.970663 1.808133 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 1.061155 1.203648 -0.179509 2 6 0 1.384890 0.000390 0.418081 3 6 0 1.060059 -1.203624 -0.180117 4 6 0 -1.060047 -1.203634 -0.180119 5 6 0 -1.384887 0.000377 0.418082 6 6 0 -1.061169 1.203639 -0.179508 7 1 0 1.268486 2.124511 0.332925 8 1 0 1.549667 -0.000426 1.482102 9 1 0 -1.549666 -0.000442 1.482103 10 1 0 -1.093045 1.271784 -1.251409 11 1 0 -1.268508 2.124498 0.332930 12 1 0 1.093028 1.271791 -1.251411 13 1 0 1.260065 -2.123375 0.337253 14 1 0 1.102239 -1.274864 -1.251602 15 1 0 -1.102225 -1.274870 -1.251604 16 1 0 -1.260048 -2.123387 0.337249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5448978 3.7969497 2.4016796 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 229.3376507074 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000000 -0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602703600 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 -0.001948045 0.000737645 0.001018543 2 6 0.001279871 0.000055169 0.000544055 3 6 -0.001199473 -0.000358213 0.000068542 4 6 -0.000066742 -0.000710990 -0.001030201 5 6 0.000559263 0.000279408 0.001243282 6 6 0.001158705 -0.000231218 -0.001994369 7 1 -0.000009856 -0.000035644 -0.000164412 8 1 0.000095677 0.000197852 0.000478055 9 1 0.000517124 0.000066401 0.000069267 10 1 -0.000033182 -0.000010228 -0.000132312 11 1 -0.000167530 0.000013550 -0.000011459 12 1 -0.000129686 0.000019903 -0.000038788 13 1 -0.000219432 0.000094868 0.000360073 14 1 0.000180109 -0.000103142 -0.000374262 15 1 -0.000384415 0.000072825 0.000173174 16 1 0.000367613 -0.000088185 -0.000209186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001994369 RMS 0.000631699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001837702 RMS 0.000393997 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 --- -0.20920 0.00602 0.01248 0.01419 0.02077 Eigenvalues --- 0.03067 0.04190 0.05049 0.05339 0.06140 Eigenvalues --- 0.06249 0.06486 0.06681 0.06805 0.07129 Eigenvalues --- 0.07894 0.08173 0.08276 0.08286 0.08672 Eigenvalues --- 0.09771 0.10088 0.14849 0.14877 0.15980 Eigenvalues --- 0.16275 0.19236 0.28899 0.36029 0.36030 Eigenvalues --- 0.36031 0.36053 0.36058 0.36058 0.36058 Eigenvalues --- 0.36170 0.36367 0.37881 0.39312 0.40535 Eigenvalues --- 0.41539 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: R7 R2 R1 R13 R5 1 0.61931 -0.52260 0.18214 0.18213 -0.17587 R10 D36 D20 D39 D3 1 -0.17587 -0.13590 0.13587 -0.12783 0.12775 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06464 0.18214 -0.00099 -0.20920 2 R2 -0.57907 -0.52260 0.00000 0.00602 3 R3 0.00418 -0.00212 -0.00081 0.01248 4 R4 0.00347 -0.00421 0.00000 0.01419 5 R5 -0.06458 -0.17587 0.00000 0.02077 6 R6 0.00000 0.01977 -0.00045 0.03067 7 R7 0.57944 0.61931 0.00000 0.04190 8 R8 -0.00417 -0.00370 -0.00026 0.05049 9 R9 -0.00346 -0.00253 0.00000 0.05339 10 R10 -0.06459 -0.17587 0.00014 0.06140 11 R11 -0.00346 -0.00253 0.00000 0.06249 12 R12 -0.00417 -0.00370 0.00000 0.06486 13 R13 0.06462 0.18213 0.00000 0.06681 14 R14 0.00000 0.01977 -0.00012 0.06805 15 R15 0.00347 -0.00421 0.00003 0.07129 16 R16 0.00418 -0.00212 0.00000 0.07894 17 A1 0.10795 0.08349 0.00016 0.08173 18 A2 -0.04656 -0.02288 0.00000 0.08276 19 A3 -0.02115 -0.02391 0.00022 0.08286 20 A4 0.04572 -0.00965 0.00000 0.08672 21 A5 0.00973 0.01918 -0.00033 0.09771 22 A6 -0.01882 -0.00272 0.00010 0.10088 23 A7 0.00005 -0.03121 0.00000 0.14849 24 A8 -0.00992 0.02074 0.00000 0.14877 25 A9 0.00988 0.01580 0.00000 0.15980 26 A10 -0.10820 -0.10825 0.00028 0.16275 27 A11 0.04611 0.04665 0.00000 0.19236 28 A12 0.02187 0.02666 0.00278 0.28899 29 A13 -0.04604 -0.04505 0.00001 0.36029 30 A14 -0.00932 -0.00652 0.00000 0.36030 31 A15 0.01909 0.01168 0.00002 0.36031 32 A16 -0.10829 -0.10830 0.00004 0.36053 33 A17 -0.00933 -0.00651 0.00001 0.36058 34 A18 -0.04600 -0.04501 0.00000 0.36058 35 A19 0.02190 0.02667 0.00002 0.36058 36 A20 0.04611 0.04665 -0.00026 0.36170 37 A21 0.01909 0.01167 0.00000 0.36367 38 A22 0.00011 -0.03117 -0.00136 0.37881 39 A23 0.00989 0.01579 0.00000 0.39312 40 A24 -0.00990 0.02073 0.00064 0.40535 41 A25 0.10786 0.08342 0.00000 0.41539 42 A26 0.00972 0.01921 -0.00117 0.47123 43 A27 0.04577 -0.00962 0.000001000.00000 44 A28 -0.02113 -0.02391 0.000001000.00000 45 A29 -0.04656 -0.02287 0.000001000.00000 46 A30 -0.01882 -0.00272 0.000001000.00000 47 D1 0.05546 0.09183 0.000001000.00000 48 D2 0.05331 0.07274 0.000001000.00000 49 D3 0.16634 0.12775 0.000001000.00000 50 D4 0.16419 0.10866 0.000001000.00000 51 D5 -0.01322 0.02740 0.000001000.00000 52 D6 -0.01537 0.00831 0.000001000.00000 53 D7 0.00000 0.00002 0.000001000.00000 54 D8 0.00044 0.00480 0.000001000.00000 55 D9 0.01172 0.00436 0.000001000.00000 56 D10 -0.01173 -0.00432 0.000001000.00000 57 D11 -0.01129 0.00046 0.000001000.00000 58 D12 -0.00001 0.00002 0.000001000.00000 59 D13 -0.00044 -0.00475 0.000001000.00000 60 D14 0.00000 0.00003 0.000001000.00000 61 D15 0.01128 -0.00042 0.000001000.00000 62 D16 0.05499 0.00612 0.000001000.00000 63 D17 0.16605 0.11572 0.000001000.00000 64 D18 -0.01342 -0.05734 0.000001000.00000 65 D19 0.05289 0.02626 0.000001000.00000 66 D20 0.16395 0.13587 0.000001000.00000 67 D21 -0.01552 -0.03719 0.000001000.00000 68 D22 0.00000 0.00002 0.000001000.00000 69 D23 -0.00010 0.00577 0.000001000.00000 70 D24 0.01120 0.01022 0.000001000.00000 71 D25 -0.01119 -0.01017 0.000001000.00000 72 D26 -0.01128 -0.00443 0.000001000.00000 73 D27 0.00001 0.00003 0.000001000.00000 74 D28 0.00010 -0.00572 0.000001000.00000 75 D29 0.00000 0.00003 0.000001000.00000 76 D30 0.01130 0.00448 0.000001000.00000 77 D31 -0.05486 -0.00606 0.000001000.00000 78 D32 -0.05301 -0.02631 0.000001000.00000 79 D33 0.01360 0.05741 0.000001000.00000 80 D34 0.01545 0.03717 0.000001000.00000 81 D35 -0.16593 -0.11566 0.000001000.00000 82 D36 -0.16408 -0.13590 0.000001000.00000 83 D37 -0.05559 -0.09191 0.000001000.00000 84 D38 0.01303 -0.02750 0.000001000.00000 85 D39 -0.16646 -0.12783 0.000001000.00000 86 D40 -0.05319 -0.07273 0.000001000.00000 87 D41 0.01543 -0.00831 0.000001000.00000 88 D42 -0.16407 -0.10864 0.000001000.00000 RFO step: Lambda0=4.685261769D-06 Lambda=-9.91496971D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00957580 RMS(Int)= 0.00006307 Iteration 2 RMS(Cart)= 0.00006232 RMS(Int)= 0.00002181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 -0.00015 0.00000 0.00367 0.00367 2.61515 R2 4.01061 0.00184 0.00000 -0.01307 -0.01308 3.99753 R3 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 R4 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R5 2.61371 0.00007 0.00000 -0.00024 -0.00024 2.61347 R6 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R7 4.00642 0.00095 0.00000 0.00651 0.00652 4.01294 R8 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R9 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R10 2.61371 0.00007 0.00000 -0.00024 -0.00024 2.61347 R11 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R12 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R13 2.61148 -0.00015 0.00000 0.00367 0.00367 2.61515 R14 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R15 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R16 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 A1 1.80725 -0.00024 0.00000 0.00497 0.00491 1.81216 A2 2.08862 0.00000 0.00000 -0.00407 -0.00409 2.08453 A3 2.07104 0.00004 0.00000 -0.00019 -0.00022 2.07081 A4 1.76506 0.00030 0.00000 0.00361 0.00366 1.76872 A5 1.60046 -0.00016 0.00000 0.00487 0.00487 1.60534 A6 1.99966 0.00001 0.00000 -0.00268 -0.00271 1.99695 A7 2.11287 0.00139 0.00000 0.00987 0.00983 2.12270 A8 2.05313 -0.00068 0.00000 -0.00505 -0.00503 2.04810 A9 2.05182 -0.00066 0.00000 -0.00366 -0.00366 2.04816 A10 1.80787 -0.00008 0.00000 0.00148 0.00142 1.80929 A11 2.08676 -0.00009 0.00000 -0.00098 -0.00099 2.08577 A12 2.07111 0.00011 0.00000 0.00237 0.00237 2.07349 A13 1.75810 0.00051 0.00000 0.00817 0.00819 1.76629 A14 1.61005 -0.00044 0.00000 -0.00907 -0.00905 1.60101 A15 2.00005 -0.00001 0.00000 -0.00192 -0.00190 1.99815 A16 1.80787 -0.00008 0.00000 0.00148 0.00142 1.80928 A17 1.61005 -0.00044 0.00000 -0.00907 -0.00904 1.60102 A18 1.75810 0.00051 0.00000 0.00816 0.00818 1.76628 A19 2.07111 0.00011 0.00000 0.00237 0.00237 2.07348 A20 2.08676 -0.00009 0.00000 -0.00098 -0.00099 2.08577 A21 2.00005 -0.00001 0.00000 -0.00192 -0.00190 1.99815 A22 2.11287 0.00139 0.00000 0.00987 0.00983 2.12270 A23 2.05182 -0.00066 0.00000 -0.00367 -0.00366 2.04816 A24 2.05313 -0.00068 0.00000 -0.00505 -0.00503 2.04810 A25 1.80725 -0.00024 0.00000 0.00498 0.00492 1.81216 A26 1.60046 -0.00016 0.00000 0.00487 0.00487 1.60533 A27 1.76506 0.00030 0.00000 0.00362 0.00367 1.76872 A28 2.07104 0.00004 0.00000 -0.00019 -0.00022 2.07082 A29 2.08862 0.00000 0.00000 -0.00408 -0.00409 2.08452 A30 1.99966 0.00001 0.00000 -0.00268 -0.00271 1.99695 D1 1.12948 -0.00048 0.00000 -0.01120 -0.01124 1.11825 D2 -1.62235 -0.00046 0.00000 -0.01356 -0.01358 -1.63592 D3 3.07477 -0.00027 0.00000 -0.00515 -0.00519 3.06958 D4 0.32294 -0.00025 0.00000 -0.00751 -0.00753 0.31541 D5 -0.60858 -0.00016 0.00000 -0.01989 -0.01989 -0.62847 D6 2.92278 -0.00014 0.00000 -0.02224 -0.02223 2.90055 D7 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D8 -2.09524 0.00005 0.00000 -0.00215 -0.00215 -2.09739 D9 2.17283 0.00004 0.00000 -0.00099 -0.00098 2.17185 D10 -2.17284 -0.00004 0.00000 0.00090 0.00090 -2.17194 D11 2.01511 0.00002 0.00000 -0.00120 -0.00121 2.01390 D12 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D13 2.09524 -0.00005 0.00000 0.00206 0.00206 2.09730 D14 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D15 -2.01511 -0.00002 0.00000 0.00112 0.00112 -2.01399 D16 -1.12980 0.00040 0.00000 0.01303 0.01303 -1.11676 D17 -3.06596 -0.00013 0.00000 0.00230 0.00232 -3.06364 D18 0.62007 -0.00014 0.00000 0.00393 0.00393 0.62399 D19 1.62231 0.00037 0.00000 0.01509 0.01508 1.63739 D20 -0.31385 -0.00016 0.00000 0.00436 0.00436 -0.30949 D21 -2.91101 -0.00017 0.00000 0.00599 0.00597 -2.90504 D22 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D23 2.09830 -0.00004 0.00000 -0.00003 -0.00002 2.09827 D24 -2.16808 -0.00008 0.00000 -0.00298 -0.00299 -2.17107 D25 2.16808 0.00008 0.00000 0.00290 0.00292 2.17100 D26 -2.01681 0.00005 0.00000 0.00291 0.00293 -2.01387 D27 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D28 -2.09830 0.00004 0.00000 -0.00005 -0.00005 -2.09835 D29 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D30 2.01680 -0.00005 0.00000 -0.00299 -0.00301 2.01380 D31 1.12980 -0.00040 0.00000 -0.01300 -0.01301 1.11680 D32 -1.62231 -0.00037 0.00000 -0.01504 -0.01503 -1.63735 D33 -0.62006 0.00014 0.00000 -0.00391 -0.00390 -0.62396 D34 2.91101 0.00017 0.00000 -0.00595 -0.00593 2.90508 D35 3.06596 0.00013 0.00000 -0.00228 -0.00230 3.06367 D36 0.31385 0.00016 0.00000 -0.00432 -0.00432 0.30952 D37 -1.12949 0.00048 0.00000 0.01125 0.01128 -1.11821 D38 0.60858 0.00016 0.00000 0.01993 0.01993 0.62850 D39 -3.07477 0.00027 0.00000 0.00518 0.00522 -3.06955 D40 1.62235 0.00046 0.00000 0.01359 0.01360 1.63595 D41 -2.92277 0.00014 0.00000 0.02227 0.02225 -2.90052 D42 -0.32293 0.00025 0.00000 0.00752 0.00754 -0.31539 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.036900 0.001800 NO RMS Displacement 0.009576 0.001200 NO Predicted change in Energy=-4.754560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.322850 4.990310 -0.084174 2 6 0 -5.080703 3.834951 -0.007228 3 6 0 -4.543838 2.644599 0.448289 4 6 0 -3.056131 2.180692 -0.994282 5 6 0 -3.135261 3.228274 -1.893708 6 6 0 -2.840908 4.528179 -1.521257 7 1 0 -4.755870 5.878666 -0.505431 8 1 0 -5.957273 3.776172 -0.629318 9 1 0 -3.761536 3.091407 -2.758505 10 1 0 -2.049792 4.694677 -0.813594 11 1 0 -2.977981 5.324210 -2.229554 12 1 0 -3.583717 5.172970 0.673910 13 1 0 -5.141297 1.752013 0.426372 14 1 0 -3.815620 2.673730 1.237700 15 1 0 -2.282426 2.195684 -0.248979 16 1 0 -3.361176 1.196913 -1.299691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383877 0.000000 3 C 2.415515 1.382988 0.000000 4 C 3.213539 2.794591 2.123557 0.000000 5 C 2.790977 2.776978 2.794586 1.382988 0.000000 6 C 2.115402 2.790973 3.213558 2.415516 1.383878 7 H 1.074309 2.128496 3.378421 4.099158 3.402685 8 H 2.107760 1.076488 2.107011 3.330973 3.140481 9 H 3.327605 3.140475 3.330940 2.107007 1.076488 10 H 2.405462 3.252042 3.466328 2.713943 2.120196 11 H 2.553981 3.402655 4.099154 3.378418 2.128492 12 H 1.074418 2.120191 2.713926 3.466257 3.252018 13 H 3.378917 2.128453 1.074313 2.559286 3.403865 14 H 2.714991 2.121017 1.074393 2.408662 3.252095 15 H 3.464164 3.252075 2.408670 1.074393 2.121014 16 H 4.097824 3.403891 2.559281 1.074313 2.128454 6 7 8 9 10 6 C 0.000000 7 H 2.553976 0.000000 8 H 3.327582 2.424706 0.000000 9 H 2.107760 3.719389 3.134263 0.000000 10 H 1.074418 2.969790 4.018211 3.046838 0.000000 11 H 1.074309 2.537895 3.719322 2.424697 1.806320 12 H 2.405469 1.806321 3.046837 4.018208 2.189602 13 H 4.097822 4.248067 2.424359 3.720371 4.444569 14 H 3.464230 3.767518 3.047592 4.018337 3.377895 15 H 2.714982 4.443878 4.018346 3.047590 2.572523 16 H 3.378920 4.949225 3.720443 2.424362 3.767011 11 12 13 14 15 11 H 0.000000 12 H 2.969831 0.000000 13 H 4.949189 3.766999 0.000000 14 H 4.443932 2.572516 1.806997 0.000000 15 H 3.767513 3.377768 2.970873 2.188476 0.000000 16 H 4.248066 4.444508 2.540917 2.970835 1.806998 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 1.057676 1.207800 -0.177563 2 6 0 1.388489 0.000095 0.411611 3 6 0 1.061803 -1.207711 -0.177573 4 6 0 -1.061754 -1.207743 -0.177610 5 6 0 -1.388489 0.000031 0.411611 6 6 0 -1.057726 1.207770 -0.177525 7 1 0 1.268916 2.124088 0.341988 8 1 0 1.567135 0.000251 1.473172 9 1 0 -1.567128 0.000146 1.473173 10 1 0 -1.094843 1.285781 -1.248465 11 1 0 -1.268979 2.124028 0.342073 12 1 0 1.094760 1.285762 -1.248507 13 1 0 1.270491 -2.123979 0.343053 14 1 0 1.094278 -1.286753 -1.248563 15 1 0 -1.094198 -1.286742 -1.248603 16 1 0 -1.270426 -2.124037 0.342975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5293395 3.7952630 2.3914423 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 229.1185158521 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 0.000000 -0.000007 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.602735219 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 -0.000555937 -0.000019871 0.000878515 2 6 0.000483335 -0.001311625 -0.000071938 3 6 -0.002140151 0.001864757 0.001302033 4 6 0.001771150 0.000645303 -0.002490543 5 6 -0.000461757 -0.001016905 0.000843996 6 6 0.000819793 -0.000448848 -0.000455354 7 1 -0.000030820 -0.000149882 -0.000053005 8 1 0.000053753 -0.000033052 -0.000050620 9 1 -0.000057042 0.000001601 0.000056809 10 1 -0.000108662 -0.000026815 0.000287855 11 1 -0.000096353 -0.000129076 0.000011047 12 1 0.000263714 -0.000142592 -0.000073192 13 1 0.000021018 0.000163974 -0.000106088 14 1 0.000332306 0.000118717 -0.000300619 15 1 -0.000243470 0.000297964 0.000257838 16 1 -0.000050875 0.000186349 -0.000036733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490543 RMS 0.000740954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001836723 RMS 0.000369940 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 --- -0.20991 0.00602 0.01412 0.01570 0.02072 Eigenvalues --- 0.03354 0.04164 0.04947 0.05337 0.06081 Eigenvalues --- 0.06255 0.06489 0.06703 0.06730 0.07118 Eigenvalues --- 0.07875 0.08054 0.08218 0.08292 0.08700 Eigenvalues --- 0.09686 0.10185 0.14886 0.14912 0.16020 Eigenvalues --- 0.16223 0.19323 0.27540 0.36029 0.36030 Eigenvalues --- 0.36031 0.36057 0.36058 0.36058 0.36061 Eigenvalues --- 0.36171 0.36367 0.37749 0.39315 0.40470 Eigenvalues --- 0.41582 0.465431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.62431 -0.53191 0.18381 0.18380 -0.17925 R10 D36 D20 D39 D3 1 -0.17925 -0.14023 0.14022 -0.12262 0.12257 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.18381 0.00145 -0.20991 2 R2 -0.57881 -0.53191 0.00000 0.00602 3 R3 0.00420 -0.00161 0.00000 0.01412 4 R4 0.00348 -0.00398 0.00012 0.01570 5 R5 -0.06438 -0.17925 0.00000 0.02072 6 R6 0.00000 0.01888 -0.00008 0.03354 7 R7 0.58087 0.62431 0.00000 0.04164 8 R8 -0.00416 -0.00340 -0.00079 0.04947 9 R9 -0.00344 -0.00297 0.00000 0.05337 10 R10 -0.06440 -0.17925 0.00009 0.06081 11 R11 -0.00344 -0.00297 0.00000 0.06255 12 R12 -0.00416 -0.00340 0.00000 0.06489 13 R13 0.06458 0.18380 0.00000 0.06703 14 R14 0.00000 0.01889 0.00008 0.06730 15 R15 0.00348 -0.00398 -0.00005 0.07118 16 R16 0.00420 -0.00160 0.00000 0.07875 17 A1 0.10746 0.09080 0.00009 0.08054 18 A2 -0.04742 -0.02828 0.00009 0.08218 19 A3 -0.02216 -0.02682 0.00000 0.08292 20 A4 0.04666 -0.00132 0.00000 0.08700 21 A5 0.00967 0.02623 0.00009 0.09686 22 A6 -0.01943 -0.00788 0.00045 0.10185 23 A7 0.00011 -0.02187 0.00012 0.14886 24 A8 -0.00958 0.01668 0.00000 0.14912 25 A9 0.00968 0.01198 0.00000 0.16020 26 A10 -0.10881 -0.10289 0.00143 0.16223 27 A11 0.04688 0.04266 0.00000 0.19323 28 A12 0.02137 0.02643 -0.00026 0.27540 29 A13 -0.04641 -0.03323 0.00003 0.36029 30 A14 -0.00816 -0.00751 0.00000 0.36030 31 A15 0.01895 0.00751 0.00011 0.36031 32 A16 -0.10890 -0.10294 -0.00012 0.36057 33 A17 -0.00817 -0.00750 -0.00001 0.36058 34 A18 -0.04637 -0.03320 -0.00002 0.36058 35 A19 0.02139 0.02643 -0.00017 0.36061 36 A20 0.04688 0.04266 0.00012 0.36171 37 A21 0.01896 0.00751 0.00000 0.36367 38 A22 0.00016 -0.02183 0.00040 0.37749 39 A23 0.00970 0.01197 0.00000 0.39315 40 A24 -0.00956 0.01668 0.00091 0.40470 41 A25 0.10737 0.09073 0.00000 0.41582 42 A26 0.00966 0.02625 -0.00242 0.46543 43 A27 0.04670 -0.00128 0.000001000.00000 44 A28 -0.02213 -0.02682 0.000001000.00000 45 A29 -0.04742 -0.02827 0.000001000.00000 46 A30 -0.01943 -0.00788 0.000001000.00000 47 D1 0.05570 0.07397 0.000001000.00000 48 D2 0.05304 0.05134 0.000001000.00000 49 D3 0.16658 0.12257 0.000001000.00000 50 D4 0.16392 0.09994 0.000001000.00000 51 D5 -0.01246 -0.00232 0.000001000.00000 52 D6 -0.01511 -0.02495 0.000001000.00000 53 D7 0.00000 -0.00001 0.000001000.00000 54 D8 0.00056 0.00343 0.000001000.00000 55 D9 0.01200 0.00545 0.000001000.00000 56 D10 -0.01201 -0.00548 0.000001000.00000 57 D11 -0.01146 -0.00203 0.000001000.00000 58 D12 -0.00001 -0.00002 0.000001000.00000 59 D13 -0.00056 -0.00345 0.000001000.00000 60 D14 0.00000 -0.00001 0.000001000.00000 61 D15 0.01144 0.00201 0.000001000.00000 62 D16 0.05291 0.02336 0.000001000.00000 63 D17 0.16471 0.11660 0.000001000.00000 64 D18 -0.01476 -0.03825 0.000001000.00000 65 D19 0.05150 0.04699 0.000001000.00000 66 D20 0.16330 0.14022 0.000001000.00000 67 D21 -0.01617 -0.01463 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00066 0.00718 0.000001000.00000 70 D24 0.01232 0.00891 0.000001000.00000 71 D25 -0.01231 -0.00891 0.000001000.00000 72 D26 -0.01165 -0.00173 0.000001000.00000 73 D27 0.00001 0.00000 0.000001000.00000 74 D28 -0.00066 -0.00718 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01166 0.00173 0.000001000.00000 77 D31 -0.05279 -0.02329 0.000001000.00000 78 D32 -0.05163 -0.04700 0.000001000.00000 79 D33 0.01494 0.03834 0.000001000.00000 80 D34 0.01610 0.01463 0.000001000.00000 81 D35 -0.16459 -0.11652 0.000001000.00000 82 D36 -0.16343 -0.14023 0.000001000.00000 83 D37 -0.05583 -0.07402 0.000001000.00000 84 D38 0.01227 0.00225 0.000001000.00000 85 D39 -0.16670 -0.12262 0.000001000.00000 86 D40 -0.05292 -0.05131 0.000001000.00000 87 D41 0.01518 0.02497 0.000001000.00000 88 D42 -0.16379 -0.09990 0.000001000.00000 RFO step: Lambda0=9.956847301D-06 Lambda=-4.43738904D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00276994 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61515 -0.00036 0.00000 -0.00252 -0.00252 2.61263 R2 3.99753 0.00051 0.00000 0.01229 0.01229 4.00982 R3 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 R4 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R5 2.61347 -0.00184 0.00000 -0.00148 -0.00148 2.61199 R6 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R7 4.01294 0.00174 0.00000 0.00281 0.00281 4.01575 R8 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R9 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R10 2.61347 -0.00184 0.00000 -0.00148 -0.00148 2.61199 R11 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R12 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R13 2.61515 -0.00036 0.00000 -0.00251 -0.00252 2.61264 R14 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R15 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R16 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 A1 1.81216 0.00017 0.00000 -0.00134 -0.00135 1.81081 A2 2.08453 -0.00007 0.00000 -0.00013 -0.00014 2.08439 A3 2.07081 0.00003 0.00000 0.00144 0.00144 2.07225 A4 1.76872 -0.00010 0.00000 -0.00285 -0.00285 1.76587 A5 1.60534 -0.00018 0.00000 -0.00039 -0.00039 1.60495 A6 1.99695 0.00010 0.00000 0.00124 0.00124 1.99819 A7 2.12270 -0.00055 0.00000 -0.00379 -0.00380 2.11891 A8 2.04810 0.00029 0.00000 0.00187 0.00187 2.04997 A9 2.04816 0.00026 0.00000 0.00209 0.00209 2.05025 A10 1.80929 0.00007 0.00000 0.00043 0.00042 1.80971 A11 2.08577 -0.00003 0.00000 0.00008 0.00008 2.08584 A12 2.07349 0.00000 0.00000 -0.00038 -0.00038 2.07310 A13 1.76629 -0.00003 0.00000 -0.00098 -0.00098 1.76531 A14 1.60101 -0.00025 0.00000 -0.00141 -0.00140 1.59960 A15 1.99815 0.00014 0.00000 0.00132 0.00132 1.99947 A16 1.80928 0.00007 0.00000 0.00043 0.00042 1.80971 A17 1.60102 -0.00025 0.00000 -0.00140 -0.00140 1.59962 A18 1.76628 -0.00003 0.00000 -0.00099 -0.00098 1.76530 A19 2.07348 0.00000 0.00000 -0.00039 -0.00038 2.07310 A20 2.08577 -0.00003 0.00000 0.00008 0.00008 2.08585 A21 1.99815 0.00014 0.00000 0.00132 0.00132 1.99947 A22 2.12270 -0.00055 0.00000 -0.00379 -0.00380 2.11891 A23 2.04816 0.00026 0.00000 0.00209 0.00209 2.05025 A24 2.04810 0.00029 0.00000 0.00187 0.00187 2.04997 A25 1.81216 0.00017 0.00000 -0.00134 -0.00134 1.81082 A26 1.60533 -0.00018 0.00000 -0.00039 -0.00039 1.60494 A27 1.76872 -0.00010 0.00000 -0.00285 -0.00285 1.76588 A28 2.07082 0.00003 0.00000 0.00144 0.00144 2.07226 A29 2.08452 -0.00007 0.00000 -0.00014 -0.00014 2.08438 A30 1.99695 0.00010 0.00000 0.00124 0.00124 1.99819 D1 1.11825 0.00009 0.00000 0.00271 0.00270 1.12095 D2 -1.63592 0.00002 0.00000 0.00172 0.00172 -1.63420 D3 3.06958 0.00005 0.00000 -0.00187 -0.00187 3.06771 D4 0.31541 -0.00002 0.00000 -0.00285 -0.00285 0.31256 D5 -0.62847 0.00019 0.00000 0.00347 0.00347 -0.62499 D6 2.90055 0.00012 0.00000 0.00249 0.00249 2.90304 D7 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D8 -2.09739 -0.00001 0.00000 -0.00117 -0.00117 -2.09856 D9 2.17185 -0.00005 0.00000 -0.00198 -0.00197 2.16988 D10 -2.17194 0.00006 0.00000 0.00192 0.00191 -2.17002 D11 2.01390 0.00005 0.00000 0.00077 0.00077 2.01467 D12 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00008 D13 2.09730 0.00001 0.00000 0.00111 0.00111 2.09841 D14 -0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00008 D15 -2.01399 -0.00005 0.00000 -0.00083 -0.00083 -2.01482 D16 -1.11676 -0.00003 0.00000 -0.00356 -0.00356 -1.12032 D17 -3.06364 -0.00003 0.00000 -0.00268 -0.00268 -3.06632 D18 0.62399 -0.00029 0.00000 -0.00511 -0.00511 0.61888 D19 1.63739 0.00004 0.00000 -0.00262 -0.00262 1.63477 D20 -0.30949 0.00005 0.00000 -0.00174 -0.00174 -0.31123 D21 -2.90504 -0.00021 0.00000 -0.00417 -0.00417 -2.90921 D22 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D23 2.09827 -0.00006 0.00000 -0.00077 -0.00077 2.09750 D24 -2.17107 0.00002 0.00000 0.00013 0.00013 -2.17094 D25 2.17100 -0.00002 0.00000 -0.00019 -0.00019 2.17081 D26 -2.01387 -0.00008 0.00000 -0.00094 -0.00094 -2.01481 D27 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D28 -2.09835 0.00006 0.00000 0.00071 0.00071 -2.09764 D29 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D30 2.01380 0.00008 0.00000 0.00087 0.00088 2.01467 D31 1.11680 0.00003 0.00000 0.00359 0.00359 1.12039 D32 -1.63735 -0.00004 0.00000 0.00265 0.00265 -1.63470 D33 -0.62396 0.00029 0.00000 0.00513 0.00513 -0.61883 D34 2.90508 0.00021 0.00000 0.00419 0.00420 2.90927 D35 3.06367 0.00003 0.00000 0.00270 0.00270 3.06636 D36 0.30952 -0.00005 0.00000 0.00176 0.00176 0.31128 D37 -1.11821 -0.00009 0.00000 -0.00268 -0.00267 -1.12088 D38 0.62850 -0.00019 0.00000 -0.00345 -0.00345 0.62506 D39 -3.06955 -0.00005 0.00000 0.00189 0.00189 -3.06765 D40 1.63595 -0.00002 0.00000 -0.00170 -0.00169 1.63426 D41 -2.90052 -0.00012 0.00000 -0.00246 -0.00246 -2.90299 D42 -0.31539 0.00002 0.00000 0.00287 0.00288 -0.31251 Item Value Threshold Converged? Maximum Force 0.001837 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.009582 0.001800 NO RMS Displacement 0.002772 0.001200 NO Predicted change in Energy=-1.721917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.324832 4.988718 -0.080920 2 6 0 -5.083045 3.834931 -0.007980 3 6 0 -4.544233 2.646666 0.448313 4 6 0 -3.055465 2.182444 -0.995250 5 6 0 -3.136026 3.227754 -1.895988 6 6 0 -2.838351 4.525171 -1.522443 7 1 0 -4.755308 5.877240 -0.504056 8 1 0 -5.958611 3.776100 -0.631697 9 1 0 -3.763848 3.091607 -2.759935 10 1 0 -2.047465 4.690175 -0.813945 11 1 0 -2.977150 5.322673 -2.228523 12 1 0 -3.585352 5.169670 0.677448 13 1 0 -5.139786 1.753039 0.427106 14 1 0 -3.814484 2.678425 1.236258 15 1 0 -2.282333 2.200754 -0.249375 16 1 0 -3.360087 1.198081 -1.298464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382546 0.000000 3 C 2.411107 1.382207 0.000000 4 C 3.212860 2.795800 2.125043 0.000000 5 C 2.794410 2.779230 2.795793 1.382206 0.000000 6 C 2.121907 2.794401 3.212895 2.411108 1.382547 7 H 1.074162 2.127094 3.374636 4.096615 3.402840 8 H 2.107850 1.076616 2.107727 3.331692 3.141035 9 H 3.330294 3.141030 3.331641 2.107723 1.076616 10 H 2.410986 3.255114 3.464545 2.708810 2.120013 11 H 2.557336 3.402790 4.096610 3.374631 2.127088 12 H 1.074568 2.120006 2.708783 3.464422 3.255073 13 H 3.375184 2.127626 1.074106 2.559664 3.403911 14 H 2.707927 2.120113 1.074429 2.408679 3.251620 15 H 3.460192 3.251583 2.408692 1.074429 2.120107 16 H 4.096593 3.403955 2.559654 1.074106 2.127631 6 7 8 9 10 6 C 0.000000 7 H 2.557327 0.000000 8 H 3.330249 2.424669 0.000000 9 H 2.107851 3.719104 3.132877 0.000000 10 H 1.074568 2.972805 4.020673 3.047666 0.000000 11 H 1.074162 2.538341 3.718985 2.424654 1.807042 12 H 2.410997 1.807043 3.047665 4.020673 2.195282 13 H 4.096592 4.245459 2.425761 3.720511 4.441782 14 H 3.460309 3.761151 3.048184 4.017816 3.372362 15 H 2.707909 4.438132 4.017824 3.048183 2.563419 16 H 3.375189 4.946944 3.720630 2.425770 3.761975 11 12 13 14 15 11 H 0.000000 12 H 2.972875 0.000000 13 H 4.946883 3.761956 0.000000 14 H 4.438230 2.563411 1.807621 0.000000 15 H 3.761140 3.372139 2.970373 2.186953 0.000000 16 H 4.245458 4.441677 2.540255 2.970305 1.807622 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 1.060907 1.205543 -0.178304 2 6 0 1.389614 0.000058 0.413465 3 6 0 1.062568 -1.205563 -0.178153 4 6 0 -1.062475 -1.205623 -0.178216 5 6 0 -1.389616 -0.000059 0.413464 6 6 0 -1.061000 1.205484 -0.178240 7 1 0 1.269109 2.122499 0.340989 8 1 0 1.566440 0.000333 1.475460 9 1 0 -1.566436 0.000144 1.475460 10 1 0 -1.097716 1.282123 -1.249443 11 1 0 -1.269232 2.122388 0.341134 12 1 0 1.097566 1.282100 -1.249515 13 1 0 1.270191 -2.122960 0.340480 14 1 0 1.093550 -1.281308 -1.249462 15 1 0 -1.093403 -1.281292 -1.249532 16 1 0 -1.270065 -2.123069 0.340342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398554 3.7853486 2.3919178 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 229.1410364569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 0.000000 -0.000008 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602755134 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000685535 0.000959605 0.000580817 2 6 0.000710243 -0.000906338 -0.000356742 3 6 -0.001625441 0.000428398 0.001089611 4 6 0.001139036 -0.000433387 -0.001590958 5 6 -0.000604637 -0.000496594 0.000917989 6 6 0.000833631 0.000486126 -0.000892398 7 1 0.000047808 0.000059112 0.000012822 8 1 0.000144194 -0.000022943 0.000120643 9 1 0.000110688 -0.000012390 0.000153147 10 1 -0.000334719 -0.000044780 0.000272132 11 1 0.000032088 0.000064559 0.000028890 12 1 0.000238910 -0.000222995 -0.000284174 13 1 0.000026417 -0.000034631 0.000024749 14 1 0.000109270 0.000062374 -0.000184981 15 1 -0.000154686 0.000144162 0.000071115 16 1 0.000012732 -0.000030277 0.000037337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625441 RMS 0.000558219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156029 RMS 0.000214141 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 --- -0.19012 0.00376 0.00603 0.01414 0.02073 Eigenvalues --- 0.02237 0.03821 0.04172 0.05335 0.06258 Eigenvalues --- 0.06425 0.06485 0.06693 0.06736 0.07250 Eigenvalues --- 0.07879 0.07949 0.08258 0.08292 0.08696 Eigenvalues --- 0.09665 0.10096 0.14875 0.14907 0.15477 Eigenvalues --- 0.16012 0.19293 0.28025 0.36029 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36068 Eigenvalues --- 0.36201 0.36367 0.37942 0.39329 0.39893 Eigenvalues --- 0.41572 0.463301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.66651 -0.47624 -0.18515 -0.18515 0.17054 R1 D20 D36 D3 D39 1 0.17054 0.13610 -0.13583 0.10550 -0.10525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.17054 0.00090 -0.19012 2 R2 -0.57926 -0.47624 0.00075 0.00376 3 R3 0.00419 -0.00332 0.00007 0.00603 4 R4 0.00347 -0.00209 0.00000 0.01414 5 R5 -0.06448 -0.18515 0.00000 0.02073 6 R6 0.00000 0.02326 -0.00033 0.02237 7 R7 0.58001 0.66651 0.00007 0.03821 8 R8 -0.00417 -0.00567 0.00000 0.04172 9 R9 -0.00346 -0.00287 0.00000 0.05335 10 R10 -0.06450 -0.18515 0.00000 0.06258 11 R11 -0.00345 -0.00287 0.00012 0.06425 12 R12 -0.00417 -0.00567 0.00000 0.06485 13 R13 0.06456 0.17054 0.00000 0.06693 14 R14 0.00000 0.02327 0.00000 0.06736 15 R15 0.00347 -0.00209 0.00012 0.07250 16 R16 0.00418 -0.00332 0.00000 0.07879 17 A1 0.10795 0.08971 0.00013 0.07949 18 A2 -0.04699 -0.03897 0.00018 0.08258 19 A3 -0.02192 -0.01555 0.00000 0.08292 20 A4 0.04644 -0.02209 0.00000 0.08696 21 A5 0.00932 0.03844 -0.00011 0.09665 22 A6 -0.01923 -0.00161 0.00008 0.10096 23 A7 0.00002 -0.04791 0.00005 0.14875 24 A8 -0.00971 0.02829 0.00000 0.14907 25 A9 0.00974 0.02825 0.00034 0.15477 26 A10 -0.10839 -0.10217 0.00000 0.16012 27 A11 0.04675 0.04334 0.00000 0.19293 28 A12 0.02126 0.02881 0.00117 0.28025 29 A13 -0.04625 -0.03596 0.00001 0.36029 30 A14 -0.00880 -0.03058 0.00000 0.36030 31 A15 0.01885 0.01702 0.00001 0.36030 32 A16 -0.10848 -0.10225 -0.00002 0.36055 33 A17 -0.00880 -0.03051 0.00000 0.36058 34 A18 -0.04621 -0.03599 0.00000 0.36058 35 A19 0.02128 0.02878 0.00001 0.36068 36 A20 0.04675 0.04338 -0.00009 0.36201 37 A21 0.01885 0.01702 0.00000 0.36367 38 A22 0.00007 -0.04787 -0.00064 0.37942 39 A23 0.00976 0.02822 0.00000 0.39329 40 A24 -0.00969 0.02831 -0.00074 0.39893 41 A25 0.10786 0.08969 0.00000 0.41572 42 A26 0.00931 0.03840 0.00012 0.46330 43 A27 0.04648 -0.02201 0.000001000.00000 44 A28 -0.02190 -0.01551 0.000001000.00000 45 A29 -0.04699 -0.03901 0.000001000.00000 46 A30 -0.01923 -0.00162 0.000001000.00000 47 D1 0.05512 0.08890 0.000001000.00000 48 D2 0.05292 0.05707 0.000001000.00000 49 D3 0.16608 0.10550 0.000001000.00000 50 D4 0.16388 0.07367 0.000001000.00000 51 D5 -0.01318 -0.00535 0.000001000.00000 52 D6 -0.01538 -0.03719 0.000001000.00000 53 D7 0.00000 -0.00038 0.000001000.00000 54 D8 0.00043 -0.01215 0.000001000.00000 55 D9 0.01187 -0.01661 0.000001000.00000 56 D10 -0.01188 0.01582 0.000001000.00000 57 D11 -0.01146 0.00405 0.000001000.00000 58 D12 -0.00001 -0.00040 0.000001000.00000 59 D13 -0.00043 0.01135 0.000001000.00000 60 D14 0.00000 -0.00041 0.000001000.00000 61 D15 0.01144 -0.00487 0.000001000.00000 62 D16 0.05418 0.00846 0.000001000.00000 63 D17 0.16554 0.10426 0.000001000.00000 64 D18 -0.01394 -0.07930 0.000001000.00000 65 D19 0.05227 0.04030 0.000001000.00000 66 D20 0.16362 0.13610 0.000001000.00000 67 D21 -0.01585 -0.04746 0.000001000.00000 68 D22 0.00000 -0.00036 0.000001000.00000 69 D23 0.00061 0.00268 0.000001000.00000 70 D24 0.01212 0.00857 0.000001000.00000 71 D25 -0.01211 -0.00930 0.000001000.00000 72 D26 -0.01150 -0.00626 0.000001000.00000 73 D27 0.00001 -0.00037 0.000001000.00000 74 D28 -0.00061 -0.00343 0.000001000.00000 75 D29 0.00000 -0.00039 0.000001000.00000 76 D30 0.01152 0.00550 0.000001000.00000 77 D31 -0.05405 -0.00805 0.000001000.00000 78 D32 -0.05239 -0.03996 0.000001000.00000 79 D33 0.01412 0.07968 0.000001000.00000 80 D34 0.01578 0.04777 0.000001000.00000 81 D35 -0.16541 -0.10392 0.000001000.00000 82 D36 -0.16375 -0.13583 0.000001000.00000 83 D37 -0.05525 -0.08859 0.000001000.00000 84 D38 0.01300 0.00563 0.000001000.00000 85 D39 -0.16620 -0.10525 0.000001000.00000 86 D40 -0.05280 -0.05670 0.000001000.00000 87 D41 0.01545 0.03752 0.000001000.00000 88 D42 -0.16375 -0.07335 0.000001000.00000 RFO step: Lambda0=4.232552394D-06 Lambda=-1.57596647D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01546594 RMS(Int)= 0.00028862 Iteration 2 RMS(Cart)= 0.00032665 RMS(Int)= 0.00017299 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61263 0.00051 0.00000 0.00033 0.00033 2.61296 R2 4.00982 0.00032 0.00000 0.05821 0.05821 4.06803 R3 2.02987 0.00002 0.00000 -0.00019 -0.00019 2.02968 R4 2.03064 -0.00007 0.00000 -0.00133 -0.00133 2.02931 R5 2.61199 -0.00039 0.00000 0.00501 0.00501 2.61701 R6 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03362 R7 4.01575 0.00116 0.00000 0.03079 0.03080 4.04655 R8 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R9 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02994 R10 2.61199 -0.00039 0.00000 0.00496 0.00496 2.61695 R11 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R12 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R13 2.61264 0.00051 0.00000 0.00038 0.00038 2.61302 R14 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03362 R15 2.03064 -0.00007 0.00000 -0.00134 -0.00134 2.02930 R16 2.02987 0.00002 0.00000 -0.00019 -0.00019 2.02969 A1 1.81081 -0.00013 0.00000 -0.01942 -0.01955 1.79127 A2 2.08439 0.00010 0.00000 0.00831 0.00762 2.09201 A3 2.07225 0.00001 0.00000 0.01059 0.01014 2.08239 A4 1.76587 0.00003 0.00000 -0.02380 -0.02371 1.74216 A5 1.60495 -0.00019 0.00000 -0.01173 -0.01156 1.59339 A6 1.99819 0.00003 0.00000 0.01059 0.01004 2.00823 A7 2.11891 0.00055 0.00000 0.00244 0.00236 2.12126 A8 2.04997 -0.00023 0.00000 -0.00015 -0.00013 2.04984 A9 2.05025 -0.00026 0.00000 0.00036 0.00039 2.05064 A10 1.80971 -0.00021 0.00000 -0.01431 -0.01443 1.79529 A11 2.08584 0.00010 0.00000 0.01039 0.01024 2.09609 A12 2.07310 -0.00002 0.00000 -0.00248 -0.00264 2.07046 A13 1.76531 0.00009 0.00000 -0.00890 -0.00877 1.75654 A14 1.59960 -0.00006 0.00000 -0.00528 -0.00531 1.59430 A15 1.99947 0.00001 0.00000 0.00697 0.00685 2.00632 A16 1.80971 -0.00021 0.00000 -0.01445 -0.01457 1.79513 A17 1.59962 -0.00006 0.00000 -0.00505 -0.00508 1.59454 A18 1.76530 0.00009 0.00000 -0.00908 -0.00895 1.75635 A19 2.07310 -0.00002 0.00000 -0.00264 -0.00280 2.07030 A20 2.08585 0.00010 0.00000 0.01057 0.01042 2.09628 A21 1.99947 0.00001 0.00000 0.00699 0.00687 2.00634 A22 2.11891 0.00055 0.00000 0.00244 0.00236 2.12127 A23 2.05025 -0.00025 0.00000 0.00029 0.00031 2.05056 A24 2.04997 -0.00023 0.00000 -0.00009 -0.00007 2.04990 A25 1.81082 -0.00013 0.00000 -0.01928 -0.01940 1.79142 A26 1.60494 -0.00019 0.00000 -0.01196 -0.01179 1.59315 A27 1.76588 0.00003 0.00000 -0.02362 -0.02353 1.74235 A28 2.07226 0.00001 0.00000 0.01076 0.01031 2.08257 A29 2.08438 0.00010 0.00000 0.00811 0.00743 2.09181 A30 1.99819 0.00003 0.00000 0.01057 0.01002 2.00821 D1 1.12095 0.00006 0.00000 0.03347 0.03343 1.15438 D2 -1.63420 -0.00008 0.00000 0.02574 0.02574 -1.60847 D3 3.06771 0.00006 0.00000 -0.00583 -0.00603 3.06168 D4 0.31256 -0.00008 0.00000 -0.01356 -0.01372 0.29883 D5 -0.62499 0.00035 0.00000 0.05544 0.05560 -0.56939 D6 2.90304 0.00022 0.00000 0.04771 0.04791 2.95095 D7 -0.00007 0.00000 0.00000 -0.00153 -0.00153 -0.00160 D8 -2.09856 0.00007 0.00000 -0.00564 -0.00556 -2.10412 D9 2.16988 0.00008 0.00000 -0.01058 -0.01041 2.15946 D10 -2.17002 -0.00008 0.00000 0.00743 0.00728 -2.16275 D11 2.01467 -0.00001 0.00000 0.00333 0.00324 2.01791 D12 -0.00008 0.00000 0.00000 -0.00161 -0.00161 -0.00169 D13 2.09841 -0.00007 0.00000 0.00244 0.00237 2.10078 D14 -0.00008 0.00000 0.00000 -0.00166 -0.00166 -0.00174 D15 -2.01482 0.00001 0.00000 -0.00660 -0.00652 -2.02134 D16 -1.12032 -0.00002 0.00000 -0.03452 -0.03451 -1.15483 D17 -3.06632 -0.00003 0.00000 -0.01838 -0.01827 -3.08459 D18 0.61888 -0.00022 0.00000 -0.05022 -0.05022 0.56866 D19 1.63477 0.00012 0.00000 -0.02689 -0.02692 1.60785 D20 -0.31123 0.00011 0.00000 -0.01075 -0.01068 -0.32191 D21 -2.90921 -0.00008 0.00000 -0.04260 -0.04263 -2.95184 D22 -0.00007 0.00000 0.00000 -0.00153 -0.00152 -0.00159 D23 2.09750 -0.00008 0.00000 -0.00832 -0.00832 2.08918 D24 -2.17094 -0.00006 0.00000 -0.00346 -0.00350 -2.17444 D25 2.17081 0.00006 0.00000 0.00034 0.00038 2.17119 D26 -2.01481 -0.00001 0.00000 -0.00646 -0.00641 -2.02122 D27 -0.00007 0.00000 0.00000 -0.00159 -0.00159 -0.00166 D28 -2.09764 0.00008 0.00000 0.00515 0.00515 -2.09249 D29 -0.00007 0.00000 0.00000 -0.00165 -0.00165 -0.00172 D30 2.01467 0.00001 0.00000 0.00322 0.00317 2.01784 D31 1.12039 0.00002 0.00000 0.03597 0.03596 1.15635 D32 -1.63470 -0.00013 0.00000 0.02835 0.02838 -1.60631 D33 -0.61883 0.00022 0.00000 0.05153 0.05154 -0.56729 D34 2.90927 0.00008 0.00000 0.04392 0.04396 2.95323 D35 3.06636 0.00003 0.00000 0.01958 0.01948 3.08584 D36 0.31128 -0.00011 0.00000 0.01197 0.01189 0.32318 D37 -1.12088 -0.00006 0.00000 -0.03201 -0.03196 -1.15284 D38 0.62506 -0.00035 0.00000 -0.05411 -0.05427 0.57079 D39 -3.06765 -0.00006 0.00000 0.00705 0.00725 -3.06040 D40 1.63426 0.00008 0.00000 -0.02431 -0.02430 1.60996 D41 -2.90299 -0.00022 0.00000 -0.04641 -0.04661 -2.94959 D42 -0.31251 0.00008 0.00000 0.01475 0.01491 -0.29760 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.074008 0.001800 NO RMS Displacement 0.015463 0.001200 NO Predicted change in Energy=-8.173255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.331437 4.992984 -0.066564 2 6 0 -5.081306 3.832145 -0.021147 3 6 0 -4.550349 2.644921 0.454690 4 6 0 -3.049109 2.177636 -0.999018 5 6 0 -3.149408 3.229268 -1.894430 6 6 0 -2.824363 4.522949 -1.530106 7 1 0 -4.745402 5.880143 -0.508369 8 1 0 -5.936969 3.768631 -0.670686 9 1 0 -3.803011 3.101303 -2.739724 10 1 0 -2.042300 4.686488 -0.812603 11 1 0 -2.982912 5.329058 -2.221961 12 1 0 -3.583243 5.165257 0.684240 13 1 0 -5.136315 1.745103 0.430986 14 1 0 -3.815602 2.686777 1.237187 15 1 0 -2.278546 2.210216 -0.251302 16 1 0 -3.356105 1.190570 -1.290642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382719 0.000000 3 C 2.415166 1.384860 0.000000 4 C 3.231101 2.797044 2.141341 0.000000 5 C 2.801603 2.757695 2.796867 1.384830 0.000000 6 C 2.152710 2.801421 3.231939 2.415172 1.382749 7 H 1.074063 2.131786 3.381152 4.102036 3.390501 8 H 2.107543 1.076148 2.109955 3.313427 3.091756 9 H 3.317148 3.091736 3.312262 2.109879 1.076148 10 H 2.427068 3.254514 3.473375 2.709751 2.125917 11 H 2.564605 3.389334 4.101939 3.381040 2.131692 12 H 1.073862 2.125783 2.709258 3.470524 3.253584 13 H 3.382915 2.136164 1.074054 2.566793 3.399722 14 H 2.698971 2.120679 1.074200 2.418129 3.247328 15 H 3.462988 3.246396 2.418363 1.074201 2.120552 16 H 4.111932 3.400861 2.566620 1.074053 2.136252 6 7 8 9 10 6 C 0.000000 7 H 2.564432 0.000000 8 H 3.316009 2.429951 0.000000 9 H 2.107606 3.686325 3.046313 0.000000 10 H 1.073861 2.970543 4.003879 3.053966 0.000000 11 H 1.074064 2.519218 3.683454 2.429718 1.812163 12 H 2.427301 1.812179 3.053918 4.003965 2.200969 13 H 4.111865 4.258375 2.439138 3.697348 4.446481 14 H 3.465833 3.756206 3.051325 3.998476 3.368247 15 H 2.698516 4.429427 3.998574 3.051275 2.550057 16 H 3.383022 4.953200 3.700216 2.439357 3.765109 11 12 13 14 15 11 H 0.000000 12 H 2.972075 0.000000 13 H 4.951768 3.764788 0.000000 14 H 4.431786 2.550021 1.811351 0.000000 15 H 3.755902 3.362996 2.974675 2.192089 0.000000 16 H 4.258369 4.444085 2.537845 2.973162 1.811364 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 1.075201 1.207680 -0.183085 2 6 0 1.378844 0.001616 0.421170 3 6 0 1.071824 -1.207482 -0.180209 4 6 0 -1.069516 -1.208971 -0.181713 5 6 0 -1.378850 -0.001243 0.421164 6 6 0 -1.077507 1.206188 -0.181578 7 1 0 1.258080 2.128388 0.338893 8 1 0 1.523159 0.003564 1.487596 9 1 0 -1.523150 -0.000988 1.487593 10 1 0 -1.102307 1.279974 -1.252614 11 1 0 -1.261134 2.125731 0.342191 12 1 0 1.098662 1.279633 -1.254277 13 1 0 1.270460 -2.129964 0.332784 14 1 0 1.097862 -1.270387 -1.252249 15 1 0 -1.094226 -1.270070 -1.253890 16 1 0 -1.267381 -2.132614 0.329484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5160429 3.7711771 2.3866340 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 228.7986895235 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000241 0.000000 -0.000426 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.602537500 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 -0.002522310 -0.003340237 -0.001721541 2 6 0.002424393 0.001589544 0.003110937 3 6 0.001213702 0.001818600 -0.003074079 4 6 -0.002340103 0.002921879 0.000360203 5 6 0.003490482 0.001264099 0.002071787 6 6 -0.002717422 -0.003282254 -0.001523963 7 1 -0.000404942 -0.000141882 0.000991914 8 1 -0.000665043 0.000244930 0.000871178 9 1 0.000892282 -0.000235870 -0.000640193 10 1 0.000505591 -0.000390325 -0.000511263 11 1 0.000916156 -0.000543835 -0.000274370 12 1 -0.000603509 -0.000030770 0.000568592 13 1 -0.000300546 0.000651874 0.000082816 14 1 -0.000925428 -0.000232048 0.000902981 15 1 0.000784928 -0.000774477 -0.000745073 16 1 0.000251769 0.000480772 -0.000469926 ------------------------------------------------------------------- Cartesian Forces: Max 0.003490482 RMS 0.001556477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004336409 RMS 0.000933514 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 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17587 0.00580 0.01431 0.01448 0.01764 Eigenvalues --- 0.02069 0.04121 0.04706 0.05299 0.06276 Eigenvalues --- 0.06420 0.06479 0.06611 0.06692 0.07028 Eigenvalues --- 0.07916 0.08036 0.08150 0.08261 0.08666 Eigenvalues --- 0.09490 0.09876 0.14883 0.14943 0.14995 Eigenvalues --- 0.15758 0.19169 0.26121 0.36023 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36092 Eigenvalues --- 0.36222 0.36367 0.37527 0.39316 0.39854 Eigenvalues --- 0.41550 0.475761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.67167 -0.47956 -0.18603 -0.18597 0.16804 R1 D20 D36 D17 D35 1 0.16800 0.13790 -0.13596 0.10770 -0.10570 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06447 0.16800 -0.00183 -0.17587 2 R2 -0.58113 -0.47956 0.00002 0.00580 3 R3 0.00413 -0.00263 -0.00113 0.01431 4 R4 0.00341 -0.00064 -0.00012 0.01448 5 R5 -0.06494 -0.18597 -0.00185 0.01764 6 R6 -0.00001 0.02220 0.00000 0.02069 7 R7 0.57697 0.67167 0.00000 0.04121 8 R8 -0.00422 -0.00522 -0.00031 0.04706 9 R9 -0.00351 -0.00316 -0.00001 0.05299 10 R10 -0.06494 -0.18603 0.00003 0.06276 11 R11 -0.00351 -0.00317 -0.00001 0.06420 12 R12 -0.00422 -0.00521 -0.00006 0.06479 13 R13 0.06447 0.16804 -0.00006 0.06611 14 R14 0.00000 0.02220 0.00096 0.06692 15 R15 0.00341 -0.00063 0.00141 0.07028 16 R16 0.00413 -0.00264 0.00000 0.07916 17 A1 0.10952 0.09788 -0.00017 0.08036 18 A2 -0.04250 -0.04371 -0.00081 0.08150 19 A3 -0.01852 -0.00906 -0.00001 0.08261 20 A4 0.04534 -0.02383 0.00000 0.08666 21 A5 0.00712 0.03809 0.00057 0.09490 22 A6 -0.01667 -0.00007 0.00077 0.09876 23 A7 -0.00031 -0.03982 0.00205 0.14883 24 A8 -0.01026 0.02318 0.00004 0.14943 25 A9 0.00998 0.02497 0.00181 0.14995 26 A10 -0.10632 -0.09694 0.00000 0.15758 27 A11 0.04450 0.04043 0.00000 0.19169 28 A12 0.01949 0.02568 0.00089 0.26121 29 A13 -0.04556 -0.02151 0.00000 0.36023 30 A14 -0.01112 -0.04615 0.00000 0.36030 31 A15 0.01763 0.01545 0.00000 0.36030 32 A16 -0.10642 -0.09724 -0.00001 0.36055 33 A17 -0.01112 -0.04581 0.00000 0.36058 34 A18 -0.04552 -0.02171 0.00000 0.36058 35 A19 0.01946 0.02544 -0.00053 0.36092 36 A20 0.04453 0.04070 -0.00022 0.36222 37 A21 0.01764 0.01548 0.00000 0.36367 38 A22 -0.00045 -0.03994 -0.00025 0.37527 39 A23 0.01009 0.02488 0.00000 0.39316 40 A24 -0.01015 0.02339 0.00042 0.39854 41 A25 0.10942 0.09803 -0.00001 0.41550 42 A26 0.00712 0.03780 -0.00743 0.47576 43 A27 0.04538 -0.02356 0.000001000.00000 44 A28 -0.01855 -0.00888 0.000001000.00000 45 A29 -0.04246 -0.04391 0.000001000.00000 46 A30 -0.01667 -0.00012 0.000001000.00000 47 D1 0.05215 0.07076 0.000001000.00000 48 D2 0.05185 0.04019 0.000001000.00000 49 D3 0.16466 0.08942 0.000001000.00000 50 D4 0.16436 0.05886 0.000001000.00000 51 D5 -0.01651 -0.03067 0.000001000.00000 52 D6 -0.01681 -0.06124 0.000001000.00000 53 D7 -0.00007 -0.00251 0.000001000.00000 54 D8 -0.00005 -0.01911 0.000001000.00000 55 D9 0.01060 -0.02412 0.000001000.00000 56 D10 -0.01068 0.01904 0.000001000.00000 57 D11 -0.01067 0.00244 0.000001000.00000 58 D12 -0.00001 -0.00256 0.000001000.00000 59 D13 -0.00003 0.01396 0.000001000.00000 60 D14 -0.00001 -0.00263 0.000001000.00000 61 D15 0.01064 -0.00764 0.000001000.00000 62 D16 0.05833 0.03127 0.000001000.00000 63 D17 0.16943 0.10770 0.000001000.00000 64 D18 -0.01113 -0.07215 0.000001000.00000 65 D19 0.05444 0.06147 0.000001000.00000 66 D20 0.16554 0.13790 0.000001000.00000 67 D21 -0.01503 -0.04195 0.000001000.00000 68 D22 0.00006 -0.00236 0.000001000.00000 69 D23 0.00036 -0.00399 0.000001000.00000 70 D24 0.01067 -0.00074 0.000001000.00000 71 D25 -0.01062 -0.00411 0.000001000.00000 72 D26 -0.01031 -0.00574 0.000001000.00000 73 D27 0.00000 -0.00249 0.000001000.00000 74 D28 -0.00031 -0.00094 0.000001000.00000 75 D29 0.00000 -0.00257 0.000001000.00000 76 D30 0.01030 0.00067 0.000001000.00000 77 D31 -0.05816 -0.02891 0.000001000.00000 78 D32 -0.05454 -0.05917 0.000001000.00000 79 D33 0.01134 0.07433 0.000001000.00000 80 D34 0.01497 0.04406 0.000001000.00000 81 D35 -0.16928 -0.10570 0.000001000.00000 82 D36 -0.16566 -0.13596 0.000001000.00000 83 D37 -0.05230 -0.06850 0.000001000.00000 84 D38 0.01632 0.03275 0.000001000.00000 85 D39 -0.16479 -0.08748 0.000001000.00000 86 D40 -0.05174 -0.03793 0.000001000.00000 87 D41 0.01688 0.06332 0.000001000.00000 88 D42 -0.16423 -0.05691 0.000001000.00000 RFO step: Lambda0=1.896495478D-05 Lambda=-5.07732025D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01306319 RMS(Int)= 0.00015900 Iteration 2 RMS(Cart)= 0.00017657 RMS(Int)= 0.00007367 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61296 -0.00434 0.00000 -0.00343 -0.00343 2.60953 R2 4.06803 0.00239 0.00000 -0.02567 -0.02567 4.04236 R3 2.02968 -0.00037 0.00000 -0.00022 -0.00022 2.02946 R4 2.02931 -0.00003 0.00000 0.00076 0.00076 2.03007 R5 2.61701 -0.00261 0.00000 -0.00630 -0.00630 2.61070 R6 2.03362 -0.00001 0.00000 0.00075 0.00075 2.03437 R7 4.04655 0.00016 0.00000 -0.01061 -0.01061 4.03593 R8 2.02967 -0.00038 0.00000 -0.00032 -0.00032 2.02935 R9 2.02994 0.00002 0.00000 0.00041 0.00041 2.03036 R10 2.61695 -0.00261 0.00000 -0.00635 -0.00635 2.61060 R11 2.02995 0.00002 0.00000 0.00042 0.00042 2.03037 R12 2.02967 -0.00039 0.00000 -0.00032 -0.00032 2.02935 R13 2.61302 -0.00433 0.00000 -0.00338 -0.00339 2.60963 R14 2.03362 -0.00001 0.00000 0.00075 0.00075 2.03437 R15 2.02930 -0.00003 0.00000 0.00075 0.00075 2.03006 R16 2.02969 -0.00037 0.00000 -0.00022 -0.00022 2.02947 A1 1.79127 0.00035 0.00000 0.01223 0.01216 1.80343 A2 2.09201 -0.00021 0.00000 -0.00527 -0.00554 2.08647 A3 2.08239 -0.00038 0.00000 -0.00598 -0.00616 2.07623 A4 1.74216 0.00096 0.00000 0.01503 0.01508 1.75724 A5 1.59339 -0.00016 0.00000 0.00745 0.00752 1.60091 A6 2.00823 0.00004 0.00000 -0.00526 -0.00549 2.00275 A7 2.12126 -0.00018 0.00000 0.00007 0.00003 2.12129 A8 2.04984 0.00000 0.00000 0.00020 0.00021 2.05005 A9 2.05064 0.00009 0.00000 0.00069 0.00071 2.05135 A10 1.79529 0.00064 0.00000 0.00967 0.00960 1.80488 A11 2.09609 -0.00065 0.00000 -0.00828 -0.00837 2.08771 A12 2.07046 0.00012 0.00000 0.00254 0.00247 2.07293 A13 1.75654 0.00052 0.00000 0.00956 0.00964 1.76618 A14 1.59430 0.00002 0.00000 0.00185 0.00184 1.59614 A15 2.00632 -0.00004 0.00000 -0.00461 -0.00468 2.00164 A16 1.79513 0.00064 0.00000 0.00953 0.00946 1.80460 A17 1.59454 0.00002 0.00000 0.00206 0.00206 1.59660 A18 1.75635 0.00051 0.00000 0.00937 0.00945 1.76580 A19 2.07030 0.00012 0.00000 0.00237 0.00230 2.07260 A20 2.09628 -0.00064 0.00000 -0.00808 -0.00817 2.08811 A21 2.00634 -0.00004 0.00000 -0.00459 -0.00466 2.00168 A22 2.12127 -0.00018 0.00000 0.00006 0.00002 2.12129 A23 2.05056 0.00010 0.00000 0.00067 0.00069 2.05125 A24 2.04990 -0.00001 0.00000 0.00022 0.00024 2.05013 A25 1.79142 0.00034 0.00000 0.01236 0.01229 1.80371 A26 1.59315 -0.00016 0.00000 0.00723 0.00730 1.60044 A27 1.74235 0.00097 0.00000 0.01523 0.01528 1.75763 A28 2.08257 -0.00037 0.00000 -0.00581 -0.00599 2.07658 A29 2.09181 -0.00021 0.00000 -0.00548 -0.00575 2.08606 A30 2.00821 0.00004 0.00000 -0.00528 -0.00550 2.00270 D1 1.15438 -0.00099 0.00000 -0.02127 -0.02129 1.13309 D2 -1.60847 -0.00073 0.00000 -0.02425 -0.02425 -1.63271 D3 3.06168 0.00034 0.00000 0.00336 0.00326 3.06494 D4 0.29883 0.00060 0.00000 0.00038 0.00030 0.29914 D5 -0.56939 -0.00090 0.00000 -0.03563 -0.03557 -0.60496 D6 2.95095 -0.00063 0.00000 -0.03861 -0.03852 2.91242 D7 -0.00160 0.00001 0.00000 -0.00117 -0.00118 -0.00277 D8 -2.10412 0.00038 0.00000 0.00092 0.00095 -2.10317 D9 2.15946 0.00027 0.00000 0.00319 0.00326 2.16272 D10 -2.16275 -0.00026 0.00000 -0.00563 -0.00569 -2.16844 D11 2.01791 0.00011 0.00000 -0.00353 -0.00356 2.01435 D12 -0.00169 0.00000 0.00000 -0.00126 -0.00126 -0.00295 D13 2.10078 -0.00037 0.00000 -0.00340 -0.00344 2.09735 D14 -0.00174 0.00000 0.00000 -0.00131 -0.00131 -0.00305 D15 -2.02134 -0.00011 0.00000 0.00096 0.00100 -2.02034 D16 -1.15483 0.00083 0.00000 0.02378 0.02378 -1.13105 D17 -3.08459 0.00004 0.00000 0.00889 0.00895 -3.07563 D18 0.56866 0.00127 0.00000 0.03244 0.03244 0.60110 D19 1.60785 0.00055 0.00000 0.02666 0.02664 1.63449 D20 -0.32191 -0.00025 0.00000 0.01176 0.01181 -0.31009 D21 -2.95184 0.00098 0.00000 0.03532 0.03530 -2.91655 D22 -0.00159 0.00001 0.00000 -0.00119 -0.00119 -0.00278 D23 2.08918 0.00023 0.00000 0.00335 0.00333 2.09251 D24 -2.17444 0.00026 0.00000 0.00020 0.00015 -2.17429 D25 2.17119 -0.00025 0.00000 -0.00265 -0.00261 2.16858 D26 -2.02122 -0.00002 0.00000 0.00188 0.00191 -2.01932 D27 -0.00166 0.00000 0.00000 -0.00127 -0.00127 -0.00293 D28 -2.09249 -0.00022 0.00000 -0.00586 -0.00584 -2.09833 D29 -0.00172 0.00000 0.00000 -0.00132 -0.00132 -0.00304 D30 2.01784 0.00003 0.00000 -0.00447 -0.00450 2.01334 D31 1.15635 -0.00084 0.00000 -0.02266 -0.02266 1.13369 D32 -1.60631 -0.00056 0.00000 -0.02553 -0.02552 -1.63183 D33 -0.56729 -0.00128 0.00000 -0.03144 -0.03143 -0.59873 D34 2.95323 -0.00099 0.00000 -0.03431 -0.03429 2.91894 D35 3.08584 -0.00005 0.00000 -0.00800 -0.00807 3.07778 D36 0.32318 0.00023 0.00000 -0.01087 -0.01092 0.31226 D37 -1.15284 0.00098 0.00000 0.02237 0.02238 -1.13046 D38 0.57079 0.00088 0.00000 0.03659 0.03652 0.60731 D39 -3.06040 -0.00035 0.00000 -0.00251 -0.00242 -3.06282 D40 1.60996 0.00072 0.00000 0.02533 0.02533 1.63529 D41 -2.94959 0.00062 0.00000 0.03956 0.03947 -2.91012 D42 -0.29760 -0.00061 0.00000 0.00046 0.00053 -0.29707 Item Value Threshold Converged? Maximum Force 0.004336 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.064378 0.001800 NO RMS Displacement 0.013064 0.001200 NO Predicted change in Energy=-2.490709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.328752 4.989748 -0.072844 2 6 0 -5.083085 3.834778 -0.010182 3 6 0 -4.549174 2.647048 0.451168 4 6 0 -3.051076 2.181346 -0.998019 5 6 0 -3.138232 3.227535 -1.895990 6 6 0 -2.831937 4.522830 -1.527970 7 1 0 -4.754037 5.877382 -0.502492 8 1 0 -5.956281 3.777539 -0.637235 9 1 0 -3.768944 3.092231 -2.757872 10 1 0 -2.043675 4.689429 -0.817393 11 1 0 -2.980373 5.321666 -2.230247 12 1 0 -3.585541 5.167205 0.682266 13 1 0 -5.144765 1.753713 0.429812 14 1 0 -3.817430 2.679809 1.237204 15 1 0 -2.280346 2.205309 -0.249828 16 1 0 -3.352729 1.195880 -1.299829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380905 0.000000 3 C 2.410688 1.381524 0.000000 4 C 3.221107 2.799772 2.135724 0.000000 5 C 2.801177 2.776232 2.799441 1.381470 0.000000 6 C 2.139127 2.800850 3.222491 2.410688 1.380957 7 H 1.073946 2.126704 3.374388 4.099550 3.402110 8 H 2.106380 1.076543 2.107744 3.334399 3.135023 9 H 3.335166 3.134988 3.332399 2.107636 1.076544 10 H 2.422008 3.258839 3.472477 2.708868 2.120981 11 H 2.565675 3.400136 4.099355 3.374166 2.126507 12 H 1.074265 2.120727 2.707986 3.467617 3.257270 13 H 3.374976 2.127965 1.073886 2.570040 3.407004 14 H 2.704347 2.119389 1.074419 2.414951 3.252417 15 H 3.461270 3.250837 2.415390 1.074425 2.119142 16 H 4.105063 3.408974 2.569700 1.073884 2.128153 6 7 8 9 10 6 C 0.000000 7 H 2.565324 0.000000 8 H 3.333226 2.423404 0.000000 9 H 2.106479 3.716748 3.122691 0.000000 10 H 1.074259 2.975981 4.021504 3.048451 0.000000 11 H 1.073949 2.537685 3.711879 2.422935 1.809222 12 H 2.422454 1.809250 3.048387 4.021655 2.203315 13 H 4.104886 4.245763 2.427555 3.721001 4.448675 14 H 3.466138 3.758756 3.048479 4.016601 3.377300 15 H 2.703480 4.434761 4.016776 3.048416 2.559101 16 H 3.375184 4.951351 3.725920 2.428018 3.761815 11 12 13 14 15 11 H 0.000000 12 H 2.978728 0.000000 13 H 4.948818 3.761229 0.000000 14 H 4.438840 2.559076 1.808688 0.000000 15 H 3.758162 3.368258 2.978379 2.190671 0.000000 16 H 4.245755 4.444584 2.552299 2.975656 1.808716 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 1.067857 1.206106 -0.180747 2 6 0 1.388114 0.002204 0.415033 3 6 0 1.069563 -1.204579 -0.177258 4 6 0 -1.066158 -1.206674 -0.179847 5 6 0 -1.388115 -0.002132 0.415035 6 6 0 -1.071267 1.204009 -0.178156 7 1 0 1.266656 2.124109 0.339935 8 1 0 1.561360 0.004702 1.477541 9 1 0 -1.561322 -0.002527 1.477553 10 1 0 -1.104483 1.281953 -1.249069 11 1 0 -1.271019 2.120015 0.345673 12 1 0 1.098830 1.280848 -1.251961 13 1 0 1.278325 -2.121638 0.341059 14 1 0 1.098160 -1.278226 -1.248768 15 1 0 -1.092509 -1.277119 -1.251636 16 1 0 -1.273964 -2.125726 0.335309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390024 3.7655624 2.3852327 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 228.9555701518 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000183 -0.000001 -0.000208 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.602786433 A.U. after 11 cycles NFock= 11 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 -0.000662646 0.000480929 -0.000320749 2 6 0.000120534 0.000305009 0.000172114 3 6 0.000041215 -0.000466890 0.000163469 4 6 0.000033467 -0.000457848 0.000173979 5 6 0.000258049 0.000263682 0.000037497 6 6 -0.000192457 0.000337435 -0.000785174 7 1 -0.000019273 0.000189887 0.000364280 8 1 0.000105697 -0.000079791 0.000147568 9 1 0.000120521 -0.000078753 0.000133510 10 1 -0.000263365 -0.000029245 0.000246661 11 1 0.000440808 0.000066797 -0.000052703 12 1 0.000211605 -0.000152367 -0.000212359 13 1 0.000061945 -0.000123379 -0.000052399 14 1 -0.000151730 -0.000059870 0.000023168 15 1 0.000017241 -0.000133563 -0.000131183 16 1 -0.000121610 -0.000062032 0.000092321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785174 RMS 0.000254417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580478 RMS 0.000182989 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17163 0.00578 0.01425 0.01533 0.01712 Eigenvalues --- 0.02065 0.04147 0.04662 0.05328 0.06282 Eigenvalues --- 0.06468 0.06505 0.06646 0.06723 0.07195 Eigenvalues --- 0.07883 0.08034 0.08278 0.08363 0.08688 Eigenvalues --- 0.09583 0.09928 0.14568 0.14957 0.14960 Eigenvalues --- 0.15915 0.19248 0.25849 0.36025 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36091 Eigenvalues --- 0.36235 0.36367 0.37472 0.39338 0.39868 Eigenvalues --- 0.41571 0.481781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.65550 -0.49843 -0.18141 -0.18138 0.17146 R13 D36 D20 D35 D17 1 0.17139 -0.13607 0.13588 -0.11199 0.11189 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06449 0.17146 -0.00042 -0.17163 2 R2 -0.58029 -0.49843 -0.00004 0.00578 3 R3 0.00416 -0.00235 0.00000 0.01425 4 R4 0.00344 -0.00072 -0.00022 0.01533 5 R5 -0.06471 -0.18141 -0.00002 0.01712 6 R6 0.00000 0.02203 0.00000 0.02065 7 R7 0.57855 0.65550 0.00000 0.04147 8 R8 -0.00419 -0.00488 0.00006 0.04662 9 R9 -0.00348 -0.00418 -0.00001 0.05328 10 R10 -0.06470 -0.18138 0.00001 0.06282 11 R11 -0.00348 -0.00419 0.00000 0.06468 12 R12 -0.00420 -0.00487 0.00014 0.06505 13 R13 0.06450 0.17139 0.00001 0.06646 14 R14 0.00000 0.02203 -0.00009 0.06723 15 R15 0.00344 -0.00070 -0.00012 0.07195 16 R16 0.00416 -0.00236 0.00000 0.07883 17 A1 0.10892 0.09759 0.00014 0.08034 18 A2 -0.04541 -0.04119 0.00001 0.08278 19 A3 -0.02066 -0.01495 -0.00041 0.08363 20 A4 0.04613 -0.01782 0.00000 0.08688 21 A5 0.00819 0.03788 0.00003 0.09583 22 A6 -0.01830 -0.00383 0.00004 0.09928 23 A7 -0.00004 -0.04206 0.00062 0.14568 24 A8 -0.01003 0.02430 0.00009 0.14957 25 A9 0.00981 0.02387 0.00003 0.14960 26 A10 -0.10749 -0.09756 0.00000 0.15915 27 A11 0.04627 0.04410 0.00001 0.19248 28 A12 0.02071 0.02575 0.00103 0.25849 29 A13 -0.04610 -0.03075 -0.00004 0.36025 30 A14 -0.00979 -0.03679 0.00001 0.36030 31 A15 0.01851 0.01574 0.00000 0.36030 32 A16 -0.10759 -0.09758 -0.00006 0.36056 33 A17 -0.00978 -0.03688 0.00000 0.36058 34 A18 -0.04607 -0.03059 -0.00001 0.36058 35 A19 0.02064 0.02580 0.00004 0.36091 36 A20 0.04632 0.04400 -0.00006 0.36235 37 A21 0.01851 0.01572 0.00000 0.36367 38 A22 -0.00031 -0.04231 -0.00052 0.37472 39 A23 0.00998 0.02395 0.00000 0.39338 40 A24 -0.00985 0.02447 0.00023 0.39868 41 A25 0.10882 0.09742 -0.00001 0.41571 42 A26 0.00820 0.03804 0.00083 0.48178 43 A27 0.04617 -0.01791 0.000001000.00000 44 A28 -0.02073 -0.01515 0.000001000.00000 45 A29 -0.04536 -0.04097 0.000001000.00000 46 A30 -0.01830 -0.00384 0.000001000.00000 47 D1 0.05342 0.07252 0.000001000.00000 48 D2 0.05219 0.04862 0.000001000.00000 49 D3 0.16518 0.09902 0.000001000.00000 50 D4 0.16395 0.07512 0.000001000.00000 51 D5 -0.01492 -0.02626 0.000001000.00000 52 D6 -0.01615 -0.05016 0.000001000.00000 53 D7 -0.00012 0.00011 0.000001000.00000 54 D8 0.00024 -0.01210 0.000001000.00000 55 D9 0.01146 -0.01446 0.000001000.00000 56 D10 -0.01158 0.01486 0.000001000.00000 57 D11 -0.01123 0.00265 0.000001000.00000 58 D12 0.00000 0.00029 0.000001000.00000 59 D13 -0.00036 0.01252 0.000001000.00000 60 D14 -0.00001 0.00031 0.000001000.00000 61 D15 0.01122 -0.00205 0.000001000.00000 62 D16 0.05621 0.02601 0.000001000.00000 63 D17 0.16718 0.11189 0.000001000.00000 64 D18 -0.01254 -0.06723 0.000001000.00000 65 D19 0.05336 0.05000 0.000001000.00000 66 D20 0.16433 0.13588 0.000001000.00000 67 D21 -0.01538 -0.04324 0.000001000.00000 68 D22 0.00011 0.00037 0.000001000.00000 69 D23 0.00074 0.00019 0.000001000.00000 70 D24 0.01182 0.00404 0.000001000.00000 71 D25 -0.01172 -0.00333 0.000001000.00000 72 D26 -0.01109 -0.00351 0.000001000.00000 73 D27 -0.00001 0.00035 0.000001000.00000 74 D28 -0.00064 0.00055 0.000001000.00000 75 D29 0.00000 0.00037 0.000001000.00000 76 D30 0.01108 0.00422 0.000001000.00000 77 D31 -0.05602 -0.02620 0.000001000.00000 78 D32 -0.05345 -0.05028 0.000001000.00000 79 D33 0.01276 0.06710 0.000001000.00000 80 D34 0.01532 0.04302 0.000001000.00000 81 D35 -0.16703 -0.11199 0.000001000.00000 82 D36 -0.16446 -0.13607 0.000001000.00000 83 D37 -0.05361 -0.07284 0.000001000.00000 84 D38 0.01471 0.02602 0.000001000.00000 85 D39 -0.16532 -0.09917 0.000001000.00000 86 D40 -0.05210 -0.04886 0.000001000.00000 87 D41 0.01621 0.04999 0.000001000.00000 88 D42 -0.16381 -0.07520 0.000001000.00000 RFO step: Lambda0=1.030811685D-06 Lambda=-1.55794603D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00248486 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60953 0.00029 0.00000 0.00171 0.00171 2.61124 R2 4.04236 0.00044 0.00000 -0.00276 -0.00276 4.03960 R3 2.02946 0.00002 0.00000 0.00012 0.00012 2.02958 R4 2.03007 -0.00003 0.00000 0.00010 0.00010 2.03016 R5 2.61070 0.00058 0.00000 0.00107 0.00107 2.61177 R6 2.03437 -0.00017 0.00000 -0.00009 -0.00009 2.03428 R7 4.03593 -0.00002 0.00000 -0.00055 -0.00055 4.03538 R8 2.02935 0.00007 0.00000 0.00026 0.00026 2.02961 R9 2.03036 -0.00009 0.00000 -0.00017 -0.00017 2.03019 R10 2.61060 0.00057 0.00000 0.00101 0.00101 2.61161 R11 2.03037 -0.00008 0.00000 -0.00015 -0.00015 2.03022 R12 2.02935 0.00007 0.00000 0.00024 0.00024 2.02959 R13 2.60963 0.00029 0.00000 0.00177 0.00177 2.61140 R14 2.03437 -0.00017 0.00000 -0.00009 -0.00009 2.03428 R15 2.03006 -0.00003 0.00000 0.00008 0.00008 2.03013 R16 2.02947 0.00002 0.00000 0.00013 0.00013 2.02960 A1 1.80343 -0.00007 0.00000 0.00130 0.00129 1.80472 A2 2.08647 0.00011 0.00000 0.00067 0.00067 2.08714 A3 2.07623 -0.00005 0.00000 -0.00081 -0.00081 2.07542 A4 1.75724 0.00029 0.00000 0.00258 0.00257 1.75981 A5 1.60091 -0.00026 0.00000 -0.00192 -0.00192 1.59899 A6 2.00275 -0.00005 0.00000 -0.00099 -0.00099 2.00176 A7 2.12129 0.00048 0.00000 0.00122 0.00121 2.12250 A8 2.05005 -0.00019 0.00000 -0.00007 -0.00007 2.04998 A9 2.05135 -0.00028 0.00000 -0.00077 -0.00077 2.05058 A10 1.80488 -0.00001 0.00000 0.00107 0.00107 1.80595 A11 2.08771 0.00004 0.00000 -0.00006 -0.00006 2.08766 A12 2.07293 0.00002 0.00000 0.00083 0.00083 2.07376 A13 1.76618 0.00002 0.00000 -0.00027 -0.00027 1.76591 A14 1.59614 -0.00003 0.00000 -0.00127 -0.00127 1.59487 A15 2.00164 -0.00005 0.00000 -0.00058 -0.00058 2.00106 A16 1.80460 -0.00001 0.00000 0.00093 0.00092 1.80552 A17 1.59660 -0.00002 0.00000 -0.00098 -0.00098 1.59562 A18 1.76580 0.00000 0.00000 -0.00058 -0.00058 1.76522 A19 2.07260 0.00001 0.00000 0.00062 0.00062 2.07322 A20 2.08811 0.00005 0.00000 0.00020 0.00020 2.08830 A21 2.00168 -0.00005 0.00000 -0.00055 -0.00055 2.00114 A22 2.12129 0.00048 0.00000 0.00121 0.00121 2.12250 A23 2.05125 -0.00026 0.00000 -0.00075 -0.00075 2.05050 A24 2.05013 -0.00020 0.00000 -0.00008 -0.00008 2.05005 A25 1.80371 -0.00008 0.00000 0.00144 0.00144 1.80515 A26 1.60044 -0.00027 0.00000 -0.00221 -0.00221 1.59823 A27 1.75763 0.00030 0.00000 0.00288 0.00288 1.76051 A28 2.07658 -0.00004 0.00000 -0.00062 -0.00062 2.07596 A29 2.08606 0.00010 0.00000 0.00043 0.00043 2.08649 A30 2.00270 -0.00005 0.00000 -0.00103 -0.00102 2.00168 D1 1.13309 -0.00020 0.00000 -0.00250 -0.00251 1.13059 D2 -1.63271 -0.00017 0.00000 -0.00345 -0.00345 -1.63617 D3 3.06494 0.00016 0.00000 0.00191 0.00191 3.06685 D4 0.29914 0.00019 0.00000 0.00096 0.00096 0.30010 D5 -0.60496 0.00018 0.00000 -0.00072 -0.00072 -0.60568 D6 2.91242 0.00021 0.00000 -0.00167 -0.00167 2.91075 D7 -0.00277 0.00001 0.00000 -0.00116 -0.00116 -0.00394 D8 -2.10317 0.00014 0.00000 -0.00012 -0.00012 -2.10329 D9 2.16272 0.00022 0.00000 0.00107 0.00107 2.16379 D10 -2.16844 -0.00020 0.00000 -0.00347 -0.00347 -2.17191 D11 2.01435 -0.00006 0.00000 -0.00243 -0.00243 2.01192 D12 -0.00295 0.00001 0.00000 -0.00124 -0.00124 -0.00419 D13 2.09735 -0.00013 0.00000 -0.00234 -0.00234 2.09500 D14 -0.00305 0.00001 0.00000 -0.00131 -0.00131 -0.00435 D15 -2.02034 0.00008 0.00000 -0.00011 -0.00011 -2.02046 D16 -1.13105 0.00016 0.00000 0.00378 0.00378 -1.12727 D17 -3.07563 0.00013 0.00000 0.00340 0.00340 -3.07224 D18 0.60110 0.00012 0.00000 0.00318 0.00318 0.60428 D19 1.63449 0.00014 0.00000 0.00487 0.00487 1.63936 D20 -0.31009 0.00011 0.00000 0.00449 0.00449 -0.30561 D21 -2.91655 0.00011 0.00000 0.00427 0.00427 -2.91228 D22 -0.00278 0.00001 0.00000 -0.00116 -0.00116 -0.00394 D23 2.09251 0.00001 0.00000 -0.00065 -0.00065 2.09186 D24 -2.17429 -0.00004 0.00000 -0.00151 -0.00151 -2.17580 D25 2.16858 0.00005 0.00000 -0.00091 -0.00091 2.16767 D26 -2.01932 0.00006 0.00000 -0.00040 -0.00040 -2.01971 D27 -0.00293 0.00001 0.00000 -0.00125 -0.00125 -0.00419 D28 -2.09833 0.00000 0.00000 -0.00184 -0.00184 -2.10016 D29 -0.00304 0.00001 0.00000 -0.00132 -0.00132 -0.00436 D30 2.01334 -0.00005 0.00000 -0.00218 -0.00218 2.01116 D31 1.13369 -0.00017 0.00000 -0.00269 -0.00269 1.13099 D32 -1.63183 -0.00015 0.00000 -0.00379 -0.00379 -1.63562 D33 -0.59873 -0.00014 0.00000 -0.00228 -0.00228 -0.60101 D34 2.91894 -0.00012 0.00000 -0.00338 -0.00338 2.91556 D35 3.07778 -0.00015 0.00000 -0.00267 -0.00267 3.07510 D36 0.31226 -0.00013 0.00000 -0.00377 -0.00377 0.30849 D37 -1.13046 0.00019 0.00000 0.00359 0.00359 -1.12687 D38 0.60731 -0.00019 0.00000 0.00162 0.00162 0.60893 D39 -3.06282 -0.00018 0.00000 -0.00119 -0.00119 -3.06400 D40 1.63529 0.00016 0.00000 0.00455 0.00455 1.63984 D41 -2.91012 -0.00022 0.00000 0.00258 0.00258 -2.90755 D42 -0.29707 -0.00020 0.00000 -0.00023 -0.00023 -0.29730 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.009527 0.001800 NO RMS Displacement 0.002484 0.001200 NO Predicted change in Energy=-7.277733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.328283 4.990732 -0.073817 2 6 0 -5.083342 3.835296 -0.008666 3 6 0 -4.549635 2.646103 0.450848 4 6 0 -3.050954 2.180826 -0.997443 5 6 0 -3.136669 3.227162 -1.896203 6 6 0 -2.833234 4.524294 -1.528768 7 1 0 -4.754646 5.879428 -0.500346 8 1 0 -5.959051 3.778841 -0.632193 9 1 0 -3.763912 3.089818 -2.760230 10 1 0 -2.046144 4.692492 -0.817207 11 1 0 -2.979695 5.322187 -2.232636 12 1 0 -3.583171 5.167466 0.679661 13 1 0 -5.145689 1.752951 0.428011 14 1 0 -3.817679 2.676391 1.236665 15 1 0 -2.281491 2.204240 -0.248045 16 1 0 -3.352782 1.195221 -1.299082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381807 0.000000 3 C 2.412790 1.382092 0.000000 4 C 3.221836 2.800992 2.135433 0.000000 5 C 2.802002 2.778877 2.800491 1.382004 0.000000 6 C 2.137667 2.801502 3.223743 2.412789 1.381895 7 H 1.074008 2.127972 3.376565 4.102356 3.405992 8 H 2.107100 1.076494 2.107730 3.338276 3.141323 9 H 3.338983 3.141295 3.335456 2.107603 1.076494 10 H 2.418622 3.257775 3.473204 2.711198 2.121479 11 H 2.566915 3.403266 4.102100 3.376230 2.127665 12 H 1.074316 2.121081 2.709923 3.466404 3.255645 13 H 3.376864 2.128553 1.074022 2.569614 3.407555 14 H 2.708183 2.120334 1.074330 2.413440 3.252997 15 H 3.461828 3.250849 2.414161 1.074346 2.119935 16 H 4.105944 3.410280 2.569002 1.074012 2.128859 6 7 8 9 10 6 C 0.000000 7 H 2.566294 0.000000 8 H 3.336207 2.424962 0.000000 9 H 2.107222 3.724319 3.133995 0.000000 10 H 1.074300 2.974088 4.022416 3.048710 0.000000 11 H 1.074018 2.542006 3.717513 2.424217 1.808721 12 H 2.419346 1.808773 3.048614 4.022703 2.197423 13 H 4.105701 4.247655 2.426895 3.723091 4.449568 14 H 3.468646 3.762255 3.048524 4.018580 3.379555 15 H 2.706903 4.437021 4.018878 3.048425 2.563344 16 H 3.377190 4.954290 3.729942 2.427648 3.764361 11 12 13 14 15 11 H 0.000000 12 H 2.978187 0.000000 13 H 4.950760 3.763470 0.000000 14 H 4.442804 2.563338 1.808390 0.000000 15 H 3.761341 3.366856 2.977305 2.187959 0.000000 16 H 4.247654 4.443786 2.551163 2.973215 1.808442 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 1.066490 1.207689 -0.180640 2 6 0 1.389435 0.002962 0.414114 3 6 0 1.070053 -1.205095 -0.176454 4 6 0 -1.065375 -1.207963 -0.180125 5 6 0 -1.389436 -0.003058 0.414116 6 6 0 -1.071172 1.204817 -0.176968 7 1 0 1.267945 2.126114 0.338401 8 1 0 1.567005 0.005454 1.475858 9 1 0 -1.566974 -0.004602 1.475868 10 1 0 -1.102587 1.283838 -1.247898 11 1 0 -1.274041 2.120401 0.346542 12 1 0 1.094831 1.282126 -1.252000 13 1 0 1.278620 -2.121525 0.343332 14 1 0 1.097854 -1.281207 -1.247724 15 1 0 -1.090101 -1.279473 -1.251803 16 1 0 -1.272524 -2.127237 0.335168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341272 3.7647836 2.3826732 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 228.8778110884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000246 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) = -231.602794530 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 -0.000651711 -0.000164903 -0.000090768 2 6 0.000422054 0.000206851 0.000224341 3 6 -0.000184821 0.000150052 0.000054998 4 6 0.000118354 0.000064144 -0.000225743 5 6 0.000284796 0.000269562 0.000352954 6 6 -0.000173429 -0.000314348 -0.000571400 7 1 -0.000067869 0.000052672 0.000253762 8 1 0.000149643 -0.000055294 0.000004166 9 1 -0.000008372 -0.000003420 0.000157649 10 1 -0.000201454 -0.000091147 0.000153309 11 1 0.000301060 -0.000032737 -0.000058963 12 1 0.000103115 -0.000148615 -0.000147550 13 1 0.000022771 0.000024678 -0.000025650 14 1 -0.000105277 0.000035279 0.000030131 15 1 0.000050114 -0.000049802 -0.000113614 16 1 -0.000058975 0.000057027 0.000002378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651711 RMS 0.000202990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483091 RMS 0.000117116 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 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16819 0.00483 0.01423 0.01532 0.01828 Eigenvalues --- 0.02064 0.04141 0.04943 0.05321 0.06284 Eigenvalues --- 0.06411 0.06466 0.06650 0.06826 0.07187 Eigenvalues --- 0.07879 0.07923 0.08211 0.08287 0.08698 Eigenvalues --- 0.09587 0.09905 0.13643 0.14966 0.14970 Eigenvalues --- 0.15932 0.19265 0.25010 0.36025 0.36029 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36097 Eigenvalues --- 0.36242 0.36367 0.37293 0.39341 0.39856 Eigenvalues --- 0.41579 0.493221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.65955 -0.49520 -0.18337 -0.18315 0.16751 R13 D36 D20 D35 D17 1 0.16723 -0.12775 0.12414 -0.10799 0.10444 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06450 0.16751 -0.00017 -0.16819 2 R2 -0.58009 -0.49520 -0.00012 0.00483 3 R3 0.00417 -0.00261 0.00000 0.01423 4 R4 0.00345 -0.00136 -0.00012 0.01532 5 R5 -0.06465 -0.18337 -0.00008 0.01828 6 R6 0.00000 0.02133 0.00000 0.02064 7 R7 0.57898 0.65955 0.00000 0.04141 8 R8 -0.00419 -0.00541 0.00014 0.04943 9 R9 -0.00348 -0.00470 -0.00002 0.05321 10 R10 -0.06463 -0.18315 0.00001 0.06284 11 R11 -0.00347 -0.00473 0.00009 0.06411 12 R12 -0.00419 -0.00541 0.00000 0.06466 13 R13 0.06452 0.16723 0.00000 0.06650 14 R14 0.00000 0.02133 -0.00013 0.06826 15 R15 0.00345 -0.00133 0.00000 0.07187 16 R16 0.00416 -0.00262 0.00000 0.07879 17 A1 0.10865 0.09414 0.00011 0.07923 18 A2 -0.04578 -0.04180 0.00007 0.08211 19 A3 -0.02064 -0.01473 0.00000 0.08287 20 A4 0.04618 -0.02079 0.00000 0.08698 21 A5 0.00840 0.04277 -0.00002 0.09587 22 A6 -0.01835 -0.00267 0.00007 0.09905 23 A7 0.00009 -0.04249 0.00043 0.13643 24 A8 -0.01001 0.02338 0.00000 0.14966 25 A9 0.00974 0.02382 0.00001 0.14970 26 A10 -0.10770 -0.10174 0.00000 0.15932 27 A11 0.04628 0.04559 -0.00001 0.19265 28 A12 0.02067 0.02273 0.00050 0.25010 29 A13 -0.04615 -0.03167 0.00000 0.36025 30 A14 -0.00943 -0.03012 0.00000 0.36029 31 A15 0.01844 0.01658 0.00000 0.36030 32 A16 -0.10780 -0.10120 -0.00001 0.36056 33 A17 -0.00941 -0.03113 0.00000 0.36058 34 A18 -0.04612 -0.03069 0.00000 0.36058 35 A19 0.02057 0.02343 -0.00004 0.36097 36 A20 0.04634 0.04472 -0.00010 0.36242 37 A21 0.01844 0.01643 0.00000 0.36367 38 A22 -0.00031 -0.04284 -0.00031 0.37293 39 A23 0.00998 0.02414 0.00000 0.39341 40 A24 -0.00977 0.02342 0.00012 0.39856 41 A25 0.10855 0.09337 0.00000 0.41579 42 A26 0.00842 0.04385 -0.00072 0.49322 43 A27 0.04622 -0.02168 0.000001000.00000 44 A28 -0.02074 -0.01560 0.000001000.00000 45 A29 -0.04572 -0.04079 0.000001000.00000 46 A30 -0.01835 -0.00257 0.000001000.00000 47 D1 0.05370 0.07868 0.000001000.00000 48 D2 0.05225 0.05889 0.000001000.00000 49 D3 0.16543 0.09890 0.000001000.00000 50 D4 0.16398 0.07911 0.000001000.00000 51 D5 -0.01458 -0.02376 0.000001000.00000 52 D6 -0.01602 -0.04355 0.000001000.00000 53 D7 -0.00017 0.00480 0.000001000.00000 54 D8 0.00040 -0.00775 0.000001000.00000 55 D9 0.01167 -0.01237 0.000001000.00000 56 D10 -0.01183 0.02247 0.000001000.00000 57 D11 -0.01127 0.00992 0.000001000.00000 58 D12 0.00001 0.00530 0.000001000.00000 59 D13 -0.00057 0.01812 0.000001000.00000 60 D14 0.00000 0.00556 0.000001000.00000 61 D15 0.01127 0.00094 0.000001000.00000 62 D16 0.05558 0.01517 0.000001000.00000 63 D17 0.16677 0.10444 0.000001000.00000 64 D18 -0.01297 -0.07375 0.000001000.00000 65 D19 0.05299 0.03487 0.000001000.00000 66 D20 0.16418 0.12414 0.000001000.00000 67 D21 -0.01557 -0.05405 0.000001000.00000 68 D22 0.00016 0.00517 0.000001000.00000 69 D23 0.00083 0.00361 0.000001000.00000 70 D24 0.01200 0.00960 0.000001000.00000 71 D25 -0.01186 0.00097 0.000001000.00000 72 D26 -0.01119 -0.00059 0.000001000.00000 73 D27 -0.00002 0.00539 0.000001000.00000 74 D28 -0.00067 0.00723 0.000001000.00000 75 D29 -0.00001 0.00566 0.000001000.00000 76 D30 0.01116 0.01165 0.000001000.00000 77 D31 -0.05536 -0.01984 0.000001000.00000 78 D32 -0.05306 -0.03959 0.000001000.00000 79 D33 0.01321 0.06966 0.000001000.00000 80 D34 0.01551 0.04990 0.000001000.00000 81 D35 -0.16662 -0.10799 0.000001000.00000 82 D36 -0.16432 -0.12775 0.000001000.00000 83 D37 -0.05391 -0.08348 0.000001000.00000 84 D38 0.01435 0.01957 0.000001000.00000 85 D39 -0.16557 -0.10247 0.000001000.00000 86 D40 -0.05217 -0.06357 0.000001000.00000 87 D41 0.01609 0.03948 0.000001000.00000 88 D42 -0.16383 -0.08256 0.000001000.00000 RFO step: Lambda0=1.725696418D-07 Lambda=-9.06997113D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00327908 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61124 -0.00048 0.00000 -0.00155 -0.00155 2.60968 R2 4.03960 0.00031 0.00000 0.00402 0.00402 4.04363 R3 2.02958 -0.00003 0.00000 -0.00018 -0.00018 2.02941 R4 2.03016 -0.00006 0.00000 -0.00019 -0.00019 2.02997 R5 2.61177 -0.00023 0.00000 -0.00100 -0.00100 2.61078 R6 2.03428 -0.00012 0.00000 -0.00015 -0.00015 2.03413 R7 4.03538 0.00013 0.00000 0.00415 0.00415 4.03953 R8 2.02961 -0.00003 0.00000 -0.00013 -0.00013 2.02948 R9 2.03019 -0.00005 0.00000 -0.00014 -0.00014 2.03005 R10 2.61161 -0.00024 0.00000 -0.00117 -0.00117 2.61044 R11 2.03022 -0.00004 0.00000 -0.00011 -0.00011 2.03011 R12 2.02959 -0.00004 0.00000 -0.00015 -0.00015 2.02944 R13 2.61140 -0.00048 0.00000 -0.00139 -0.00139 2.61002 R14 2.03428 -0.00012 0.00000 -0.00015 -0.00015 2.03413 R15 2.03013 -0.00006 0.00000 -0.00022 -0.00022 2.02991 R16 2.02960 -0.00003 0.00000 -0.00015 -0.00015 2.02945 A1 1.80472 -0.00002 0.00000 -0.00051 -0.00051 1.80421 A2 2.08714 0.00003 0.00000 0.00124 0.00124 2.08838 A3 2.07542 -0.00005 0.00000 -0.00115 -0.00115 2.07427 A4 1.75981 0.00017 0.00000 0.00204 0.00204 1.76185 A5 1.59899 -0.00013 0.00000 -0.00219 -0.00220 1.59679 A6 2.00176 0.00001 0.00000 0.00015 0.00015 2.00191 A7 2.12250 0.00016 0.00000 0.00052 0.00052 2.12302 A8 2.04998 -0.00008 0.00000 0.00053 0.00052 2.05050 A9 2.05058 -0.00008 0.00000 0.00027 0.00026 2.05084 A10 1.80595 -0.00001 0.00000 -0.00012 -0.00013 1.80582 A11 2.08766 -0.00001 0.00000 -0.00063 -0.00063 2.08703 A12 2.07376 -0.00002 0.00000 0.00075 0.00075 2.07451 A13 1.76591 0.00002 0.00000 -0.00039 -0.00039 1.76552 A14 1.59487 0.00004 0.00000 0.00033 0.00034 1.59520 A15 2.00106 0.00000 0.00000 0.00003 0.00003 2.00108 A16 1.80552 -0.00001 0.00000 -0.00057 -0.00057 1.80495 A17 1.59562 0.00005 0.00000 0.00120 0.00120 1.59682 A18 1.76522 0.00000 0.00000 -0.00125 -0.00124 1.76397 A19 2.07322 -0.00002 0.00000 0.00017 0.00017 2.07339 A20 2.08830 -0.00001 0.00000 0.00007 0.00007 2.08837 A21 2.00114 0.00000 0.00000 0.00012 0.00012 2.00126 A22 2.12250 0.00016 0.00000 0.00051 0.00051 2.12301 A23 2.05050 -0.00007 0.00000 0.00021 0.00021 2.05071 A24 2.05005 -0.00009 0.00000 0.00060 0.00059 2.05064 A25 1.80515 -0.00003 0.00000 -0.00006 -0.00007 1.80509 A26 1.59823 -0.00014 0.00000 -0.00306 -0.00306 1.59517 A27 1.76051 0.00018 0.00000 0.00290 0.00290 1.76341 A28 2.07596 -0.00005 0.00000 -0.00058 -0.00058 2.07538 A29 2.08649 0.00003 0.00000 0.00055 0.00055 2.08704 A30 2.00168 0.00001 0.00000 0.00005 0.00005 2.00173 D1 1.13059 -0.00006 0.00000 0.00238 0.00238 1.13297 D2 -1.63617 -0.00004 0.00000 -0.00162 -0.00162 -1.63779 D3 3.06685 0.00015 0.00000 0.00515 0.00515 3.07200 D4 0.30010 0.00017 0.00000 0.00115 0.00115 0.30125 D5 -0.60568 0.00013 0.00000 0.00568 0.00568 -0.60000 D6 2.91075 0.00014 0.00000 0.00168 0.00168 2.91243 D7 -0.00394 0.00001 0.00000 -0.00425 -0.00426 -0.00819 D8 -2.10329 0.00011 0.00000 -0.00274 -0.00274 -2.10604 D9 2.16379 0.00011 0.00000 -0.00246 -0.00245 2.16134 D10 -2.17191 -0.00008 0.00000 -0.00627 -0.00627 -2.17819 D11 2.01192 0.00001 0.00000 -0.00476 -0.00476 2.00715 D12 -0.00419 0.00001 0.00000 -0.00447 -0.00447 -0.00866 D13 2.09500 -0.00008 0.00000 -0.00618 -0.00618 2.08883 D14 -0.00435 0.00001 0.00000 -0.00467 -0.00467 -0.00902 D15 -2.02046 0.00001 0.00000 -0.00438 -0.00438 -2.02483 D16 -1.12727 0.00004 0.00000 0.00168 0.00168 -1.12559 D17 -3.07224 0.00004 0.00000 0.00256 0.00256 -3.06968 D18 0.60428 0.00008 0.00000 0.00226 0.00226 0.60653 D19 1.63936 0.00003 0.00000 0.00574 0.00574 1.64510 D20 -0.30561 0.00002 0.00000 0.00661 0.00661 -0.29900 D21 -2.91228 0.00007 0.00000 0.00631 0.00631 -2.90597 D22 -0.00394 0.00001 0.00000 -0.00428 -0.00428 -0.00822 D23 2.09186 0.00000 0.00000 -0.00385 -0.00385 2.08801 D24 -2.17580 0.00002 0.00000 -0.00359 -0.00360 -2.17940 D25 2.16767 0.00000 0.00000 -0.00519 -0.00519 2.16248 D26 -2.01971 -0.00001 0.00000 -0.00476 -0.00476 -2.02447 D27 -0.00419 0.00001 0.00000 -0.00451 -0.00451 -0.00870 D28 -2.10016 0.00002 0.00000 -0.00513 -0.00513 -2.10530 D29 -0.00436 0.00001 0.00000 -0.00470 -0.00470 -0.00906 D30 2.01116 0.00003 0.00000 -0.00445 -0.00445 2.00671 D31 1.13099 -0.00005 0.00000 0.00237 0.00237 1.13336 D32 -1.63562 -0.00004 0.00000 -0.00171 -0.00171 -1.63733 D33 -0.60101 -0.00010 0.00000 0.00123 0.00123 -0.59978 D34 2.91556 -0.00008 0.00000 -0.00285 -0.00285 2.91271 D35 3.07510 -0.00006 0.00000 0.00045 0.00045 3.07555 D36 0.30849 -0.00004 0.00000 -0.00363 -0.00363 0.30486 D37 -1.12687 0.00005 0.00000 0.00163 0.00163 -1.12524 D38 0.60893 -0.00014 0.00000 -0.00224 -0.00224 0.60669 D39 -3.06400 -0.00017 0.00000 -0.00219 -0.00219 -3.06619 D40 1.63984 0.00004 0.00000 0.00563 0.00563 1.64547 D41 -2.90755 -0.00016 0.00000 0.00176 0.00176 -2.90579 D42 -0.29730 -0.00018 0.00000 0.00181 0.00181 -0.29549 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.012012 0.001800 NO RMS Displacement 0.003279 0.001200 NO Predicted change in Energy=-4.448805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.328151 4.990377 -0.072312 2 6 0 -5.083547 3.836077 -0.008383 3 6 0 -4.551745 2.646396 0.450490 4 6 0 -3.048623 2.182022 -0.996728 5 6 0 -3.136280 3.226625 -1.896366 6 6 0 -2.834343 4.524112 -1.531717 7 1 0 -4.754099 5.881472 -0.493990 8 1 0 -5.961017 3.781569 -0.629462 9 1 0 -3.760965 3.086216 -2.761652 10 1 0 -2.048197 4.693841 -0.819650 11 1 0 -2.980374 5.320640 -2.237096 12 1 0 -3.580169 5.162565 0.679227 13 1 0 -5.148452 1.753861 0.424071 14 1 0 -3.821916 2.674337 1.238269 15 1 0 -2.279364 2.207692 -0.247279 16 1 0 -3.349136 1.195649 -1.296875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380985 0.000000 3 C 2.411963 1.381564 0.000000 4 C 3.221583 2.802435 2.137629 0.000000 5 C 2.803311 2.779885 2.801418 1.381387 0.000000 6 C 2.139796 2.802295 3.225590 2.411952 1.381161 7 H 1.073915 2.127908 3.376197 4.104549 3.410602 8 H 2.106629 1.076413 2.107360 3.342974 3.145179 9 H 3.343663 3.145156 3.337159 2.107119 1.076413 10 H 2.417568 3.256880 3.474628 2.709510 2.120368 11 H 2.571355 3.405059 4.104133 3.375514 2.127275 12 H 1.074215 2.119558 2.706915 3.460492 3.252473 13 H 3.375549 2.127640 1.073953 2.571240 3.406215 14 H 2.708863 2.120258 1.074256 2.415692 3.255927 15 H 3.459982 3.251484 2.417242 1.074287 2.119438 16 H 4.105848 3.411781 2.569867 1.073931 2.128277 6 7 8 9 10 6 C 0.000000 7 H 2.569974 0.000000 8 H 3.337893 2.425819 0.000000 9 H 2.106873 3.733908 3.141653 0.000000 10 H 1.074184 2.972949 4.022260 3.047852 0.000000 11 H 1.073938 2.549324 3.719874 2.424280 1.808586 12 H 2.419122 1.808695 3.047664 4.022880 2.193917 13 H 4.105423 4.246825 2.425241 3.721441 4.449933 14 H 3.474161 3.762367 3.047973 4.021533 3.385190 15 H 2.706212 4.436422 4.022154 3.047789 2.561637 16 H 3.376215 4.957367 3.735552 2.426812 3.762650 11 12 13 14 15 11 H 0.000000 12 H 2.981557 0.000000 13 H 4.950180 3.760835 0.000000 14 H 4.448514 2.561689 1.808284 0.000000 15 H 3.760483 3.358836 2.981332 2.191821 0.000000 16 H 4.246829 4.437880 2.551625 2.972708 1.808396 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 1.064952 1.208930 -0.182294 2 6 0 1.389929 0.006399 0.413885 3 6 0 1.073736 -1.203005 -0.174404 4 6 0 -1.063871 -1.209067 -0.182057 5 6 0 -1.389928 -0.006255 0.413896 6 6 0 -1.074822 1.202850 -0.174646 7 1 0 1.268111 2.129258 0.332504 8 1 0 1.570808 0.010835 1.474983 9 1 0 -1.570774 -0.010250 1.475001 10 1 0 -1.105056 1.282717 -1.245430 11 1 0 -1.281128 2.117258 0.349413 12 1 0 1.088843 1.279287 -1.253936 13 1 0 1.282268 -2.117513 0.348629 14 1 0 1.104012 -1.282342 -1.245299 15 1 0 -1.087789 -1.278848 -1.253809 16 1 0 -1.269273 -2.129517 0.331663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5373871 3.7599337 2.3812807 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 228.8691540832 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000083 0.000000 -0.000997 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) = -231.602797529 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.000320543 0.000232769 0.000069887 2 6 -0.000180432 0.000250351 0.000126050 3 6 0.000117020 -0.000402010 0.000012849 4 6 -0.000068498 -0.000330443 0.000206196 5 6 0.000195059 0.000164699 -0.000243332 6 6 0.000090860 0.000110450 -0.000350031 7 1 -0.000031615 0.000039980 0.000069808 8 1 0.000180091 -0.000075583 -0.000153039 9 1 -0.000163925 0.000033616 0.000181250 10 1 -0.000115137 -0.000015647 0.000161105 11 1 0.000165360 0.000037577 -0.000028448 12 1 0.000126572 -0.000014612 -0.000080939 13 1 -0.000004682 -0.000030933 0.000068690 14 1 0.000050476 0.000032922 -0.000050881 15 1 -0.000014717 -0.000022559 0.000025221 16 1 -0.000025891 -0.000010577 -0.000014384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402010 RMS 0.000151941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388787 RMS 0.000088640 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 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16684 0.00704 0.01423 0.01589 0.01869 Eigenvalues --- 0.02061 0.04136 0.04519 0.05315 0.06212 Eigenvalues --- 0.06292 0.06467 0.06582 0.06653 0.07223 Eigenvalues --- 0.07783 0.07875 0.08170 0.08287 0.08701 Eigenvalues --- 0.09594 0.09963 0.13451 0.14986 0.14990 Eigenvalues --- 0.15926 0.19262 0.24868 0.36025 0.36029 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36096 Eigenvalues --- 0.36235 0.36367 0.37247 0.39345 0.39857 Eigenvalues --- 0.41580 0.496911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.64278 -0.51502 -0.18121 -0.18055 0.17061 R13 D36 D35 D20 A10 1 0.16983 -0.11796 -0.10948 0.10676 -0.10108 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06451 0.17061 -0.00033 -0.16684 2 R2 -0.57985 -0.51502 0.00002 0.00704 3 R3 0.00417 -0.00204 0.00000 0.01423 4 R4 0.00345 -0.00097 0.00007 0.01589 5 R5 -0.06467 -0.18121 0.00016 0.01869 6 R6 0.00000 0.02145 0.00000 0.02061 7 R7 0.57915 0.64278 0.00000 0.04136 8 R8 -0.00418 -0.00507 0.00007 0.04519 9 R9 -0.00347 -0.00449 -0.00003 0.05315 10 R10 -0.06459 -0.18055 -0.00016 0.06212 11 R11 -0.00347 -0.00460 -0.00001 0.06292 12 R12 -0.00419 -0.00500 0.00000 0.06467 13 R13 0.06458 0.16983 -0.00001 0.06582 14 R14 0.00000 0.02145 -0.00003 0.06653 15 R15 0.00346 -0.00086 0.00006 0.07223 16 R16 0.00417 -0.00212 0.00010 0.07783 17 A1 0.10855 0.09666 0.00000 0.07875 18 A2 -0.04601 -0.04552 0.00008 0.08170 19 A3 -0.02038 -0.01396 0.00000 0.08287 20 A4 0.04607 -0.02279 0.00000 0.08701 21 A5 0.00862 0.05308 0.00003 0.09594 22 A6 -0.01830 -0.00488 -0.00006 0.09963 23 A7 0.00039 -0.04385 0.00018 0.13451 24 A8 -0.01018 0.02192 -0.00003 0.14986 25 A9 0.00966 0.02299 -0.00001 0.14990 26 A10 -0.10789 -0.10108 0.00000 0.15926 27 A11 0.04616 0.04599 -0.00001 0.19262 28 A12 0.02076 0.01905 0.00034 0.24868 29 A13 -0.04615 -0.02954 -0.00001 0.36025 30 A14 -0.00924 -0.02332 0.00001 0.36029 31 A15 0.01843 0.01488 0.00000 0.36030 32 A16 -0.10802 -0.09945 0.00000 0.36055 33 A17 -0.00919 -0.02657 0.00001 0.36058 34 A18 -0.04612 -0.02629 0.00000 0.36058 35 A19 0.02053 0.02120 0.00002 0.36096 36 A20 0.04628 0.04331 0.00005 0.36235 37 A21 0.01843 0.01446 0.00000 0.36367 38 A22 -0.00051 -0.04461 -0.00013 0.37247 39 A23 0.01015 0.02364 0.00000 0.39345 40 A24 -0.00969 0.02203 0.00016 0.39857 41 A25 0.10842 0.09463 -0.00001 0.41580 42 A26 0.00867 0.05644 0.00055 0.49691 43 A27 0.04610 -0.02589 0.000001000.00000 44 A28 -0.02060 -0.01647 0.000001000.00000 45 A29 -0.04589 -0.04256 0.000001000.00000 46 A30 -0.01831 -0.00456 0.000001000.00000 47 D1 0.05395 0.07140 0.000001000.00000 48 D2 0.05237 0.06274 0.000001000.00000 49 D3 0.16567 0.08929 0.000001000.00000 50 D4 0.16409 0.08063 0.000001000.00000 51 D5 -0.01435 -0.04479 0.000001000.00000 52 D6 -0.01593 -0.05345 0.000001000.00000 53 D7 -0.00035 0.01544 0.000001000.00000 54 D8 0.00047 0.00040 0.000001000.00000 55 D9 0.01175 -0.00467 0.000001000.00000 56 D10 -0.01207 0.03683 0.000001000.00000 57 D11 -0.01124 0.02179 0.000001000.00000 58 D12 0.00004 0.01672 0.000001000.00000 59 D13 -0.00083 0.03256 0.000001000.00000 60 D14 0.00000 0.01752 0.000001000.00000 61 D15 0.01127 0.01245 0.000001000.00000 62 D16 0.05533 0.01247 0.000001000.00000 63 D17 0.16657 0.09831 0.000001000.00000 64 D18 -0.01321 -0.06931 0.000001000.00000 65 D19 0.05289 0.02091 0.000001000.00000 66 D20 0.16413 0.10676 0.000001000.00000 67 D21 -0.01565 -0.06086 0.000001000.00000 68 D22 0.00034 0.01623 0.000001000.00000 69 D23 0.00087 0.01385 0.000001000.00000 70 D24 0.01204 0.01939 0.000001000.00000 71 D25 -0.01175 0.01376 0.000001000.00000 72 D26 -0.01122 0.01138 0.000001000.00000 73 D27 -0.00005 0.01692 0.000001000.00000 74 D28 -0.00054 0.02009 0.000001000.00000 75 D29 -0.00001 0.01771 0.000001000.00000 76 D30 0.01116 0.02324 0.000001000.00000 77 D31 -0.05500 -0.02742 0.000001000.00000 78 D32 -0.05290 -0.03589 0.000001000.00000 79 D33 0.01350 0.05640 0.000001000.00000 80 D34 0.01560 0.04793 0.000001000.00000 81 D35 -0.16639 -0.10948 0.000001000.00000 82 D36 -0.16429 -0.11796 0.000001000.00000 83 D37 -0.05427 -0.08649 0.000001000.00000 84 D38 0.01408 0.03180 0.000001000.00000 85 D39 -0.16583 -0.10038 0.000001000.00000 86 D40 -0.05235 -0.07769 0.000001000.00000 87 D41 0.01599 0.04060 0.000001000.00000 88 D42 -0.16392 -0.09158 0.000001000.00000 RFO step: Lambda0=6.676539509D-07 Lambda=-4.11490276D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111680 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60968 0.00014 0.00000 0.00054 0.00054 2.61022 R2 4.04363 0.00022 0.00000 0.00103 0.00103 4.04466 R3 2.02941 0.00002 0.00000 0.00000 0.00000 2.02941 R4 2.02997 0.00003 0.00000 0.00004 0.00004 2.03001 R5 2.61078 0.00039 0.00000 0.00031 0.00031 2.61109 R6 2.03413 -0.00005 0.00000 0.00006 0.00006 2.03418 R7 4.03953 -0.00013 0.00000 0.00195 0.00195 4.04148 R8 2.02948 0.00003 0.00000 0.00000 0.00000 2.02948 R9 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R10 2.61044 0.00038 0.00000 0.00031 0.00031 2.61076 R11 2.03011 0.00001 0.00000 -0.00001 -0.00001 2.03010 R12 2.02944 0.00002 0.00000 -0.00001 -0.00001 2.02943 R13 2.61002 0.00015 0.00000 0.00054 0.00054 2.61055 R14 2.03413 -0.00005 0.00000 0.00006 0.00006 2.03418 R15 2.02991 0.00002 0.00000 0.00003 0.00003 2.02994 R16 2.02945 0.00002 0.00000 0.00001 0.00001 2.02946 A1 1.80421 -0.00006 0.00000 -0.00039 -0.00039 1.80382 A2 2.08838 0.00003 0.00000 0.00018 0.00018 2.08856 A3 2.07427 0.00001 0.00000 0.00025 0.00025 2.07452 A4 1.76185 0.00007 0.00000 -0.00049 -0.00049 1.76136 A5 1.59679 -0.00007 0.00000 -0.00020 -0.00020 1.59659 A6 2.00191 -0.00001 0.00000 0.00014 0.00014 2.00204 A7 2.12302 0.00020 0.00000 0.00003 0.00003 2.12306 A8 2.05050 -0.00008 0.00000 -0.00018 -0.00018 2.05032 A9 2.05084 -0.00013 0.00000 -0.00033 -0.00033 2.05051 A10 1.80582 -0.00002 0.00000 -0.00062 -0.00062 1.80520 A11 2.08703 0.00001 0.00000 0.00042 0.00042 2.08745 A12 2.07451 0.00000 0.00000 0.00021 0.00021 2.07472 A13 1.76552 0.00001 0.00000 -0.00074 -0.00074 1.76478 A14 1.59520 -0.00001 0.00000 -0.00057 -0.00057 1.59463 A15 2.00108 0.00000 0.00000 0.00036 0.00036 2.00144 A16 1.80495 -0.00001 0.00000 -0.00055 -0.00055 1.80440 A17 1.59682 -0.00001 0.00000 -0.00062 -0.00062 1.59620 A18 1.76397 0.00000 0.00000 -0.00077 -0.00077 1.76320 A19 2.07339 0.00000 0.00000 0.00025 0.00025 2.07364 A20 2.08837 0.00002 0.00000 0.00040 0.00040 2.08877 A21 2.00126 0.00000 0.00000 0.00035 0.00035 2.00162 A22 2.12301 0.00020 0.00000 0.00004 0.00004 2.12305 A23 2.05071 -0.00011 0.00000 -0.00024 -0.00024 2.05048 A24 2.05064 -0.00010 0.00000 -0.00028 -0.00028 2.05036 A25 1.80509 -0.00007 0.00000 -0.00046 -0.00046 1.80463 A26 1.59517 -0.00008 0.00000 -0.00015 -0.00015 1.59502 A27 1.76341 0.00009 0.00000 -0.00046 -0.00046 1.76295 A28 2.07538 0.00002 0.00000 0.00021 0.00021 2.07559 A29 2.08704 0.00002 0.00000 0.00021 0.00021 2.08725 A30 2.00173 -0.00001 0.00000 0.00013 0.00013 2.00187 D1 1.13297 -0.00005 0.00000 0.00060 0.00060 1.13357 D2 -1.63779 0.00001 0.00000 0.00211 0.00211 -1.63568 D3 3.07200 0.00001 0.00000 -0.00020 -0.00020 3.07180 D4 0.30125 0.00007 0.00000 0.00131 0.00131 0.30256 D5 -0.60000 0.00007 0.00000 0.00099 0.00099 -0.59901 D6 2.91243 0.00013 0.00000 0.00250 0.00250 2.91494 D7 -0.00819 0.00003 0.00000 0.00102 0.00102 -0.00717 D8 -2.10604 0.00004 0.00000 0.00092 0.00092 -2.10512 D9 2.16134 0.00006 0.00000 0.00087 0.00087 2.16221 D10 -2.17819 -0.00002 0.00000 0.00118 0.00118 -2.17700 D11 2.00715 0.00000 0.00000 0.00108 0.00108 2.00823 D12 -0.00866 0.00002 0.00000 0.00104 0.00104 -0.00762 D13 2.08883 0.00000 0.00000 0.00115 0.00115 2.08998 D14 -0.00902 0.00002 0.00000 0.00105 0.00105 -0.00797 D15 -2.02483 0.00004 0.00000 0.00100 0.00100 -2.02383 D16 -1.12559 0.00000 0.00000 -0.00151 -0.00151 -1.12710 D17 -3.06968 -0.00001 0.00000 -0.00035 -0.00035 -3.07003 D18 0.60653 -0.00003 0.00000 -0.00249 -0.00249 0.60404 D19 1.64510 -0.00005 0.00000 -0.00299 -0.00299 1.64211 D20 -0.29900 -0.00006 0.00000 -0.00183 -0.00183 -0.30083 D21 -2.90597 -0.00008 0.00000 -0.00397 -0.00397 -2.90994 D22 -0.00822 0.00003 0.00000 0.00103 0.00103 -0.00719 D23 2.08801 0.00002 0.00000 0.00101 0.00101 2.08903 D24 -2.17940 0.00002 0.00000 0.00114 0.00114 -2.17825 D25 2.16248 0.00003 0.00000 0.00094 0.00094 2.16341 D26 -2.02447 0.00003 0.00000 0.00092 0.00092 -2.02355 D27 -0.00870 0.00002 0.00000 0.00104 0.00104 -0.00765 D28 -2.10530 0.00003 0.00000 0.00108 0.00108 -2.10422 D29 -0.00906 0.00002 0.00000 0.00106 0.00106 -0.00800 D30 2.00671 0.00002 0.00000 0.00119 0.00119 2.00790 D31 1.13336 -0.00002 0.00000 0.00051 0.00051 1.13387 D32 -1.63733 0.00003 0.00000 0.00200 0.00200 -1.63533 D33 -0.59978 -0.00001 0.00000 0.00149 0.00149 -0.59829 D34 2.91271 0.00005 0.00000 0.00299 0.00299 2.91570 D35 3.07555 -0.00003 0.00000 -0.00065 -0.00065 3.07490 D36 0.30486 0.00002 0.00000 0.00084 0.00084 0.30570 D37 -1.12524 0.00002 0.00000 -0.00158 -0.00158 -1.12682 D38 0.60669 -0.00011 0.00000 -0.00196 -0.00196 0.60472 D39 -3.06619 -0.00005 0.00000 -0.00078 -0.00078 -3.06697 D40 1.64547 -0.00003 0.00000 -0.00306 -0.00306 1.64241 D41 -2.90579 -0.00016 0.00000 -0.00345 -0.00345 -2.90924 D42 -0.29549 -0.00011 0.00000 -0.00226 -0.00226 -0.29775 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.004712 0.001800 NO RMS Displacement 0.001117 0.001200 YES Predicted change in Energy=-1.723679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.328574 4.990749 -0.072350 2 6 0 -5.083598 3.835847 -0.008713 3 6 0 -4.551632 2.646464 0.451234 4 6 0 -3.048485 2.181531 -0.997303 5 6 0 -3.136638 3.226754 -1.896428 6 6 0 -2.833732 4.524213 -1.531406 7 1 0 -4.754321 5.881498 -0.494962 8 1 0 -5.959601 3.780236 -0.631815 9 1 0 -3.763458 3.087332 -2.760366 10 1 0 -2.048033 4.693413 -0.818700 11 1 0 -2.979416 5.321193 -2.236353 12 1 0 -3.580740 5.163415 0.679257 13 1 0 -5.147649 1.753462 0.425034 14 1 0 -3.820910 2.674990 1.238149 15 1 0 -2.279403 2.206943 -0.247666 16 1 0 -3.350187 1.195408 -1.297063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381271 0.000000 3 C 2.412378 1.381727 0.000000 4 C 3.222712 2.802812 2.138662 0.000000 5 C 2.803507 2.779409 2.801868 1.381553 0.000000 6 C 2.140340 2.802559 3.226140 2.412373 1.381445 7 H 1.073916 2.128274 3.376657 4.105116 3.410083 8 H 2.106797 1.076444 2.107323 3.341263 3.142405 9 H 3.341824 3.142394 3.336159 2.107144 1.076444 10 H 2.417915 3.256708 3.474297 2.709678 2.120766 11 H 2.571445 3.405322 4.104774 3.376018 2.127661 12 H 1.074236 2.119981 2.707336 3.462049 3.253004 13 H 3.376138 2.128043 1.073953 2.571532 3.406456 14 H 2.708851 2.120527 1.074246 2.416068 3.255495 15 H 3.461128 3.251758 2.417574 1.074284 2.119736 16 H 4.106310 3.411228 2.570131 1.073927 2.128664 6 7 8 9 10 6 C 0.000000 7 H 2.570039 0.000000 8 H 3.336738 2.426258 0.000000 9 H 2.106979 3.731116 3.135903 0.000000 10 H 1.074198 2.973271 4.021092 3.048319 0.000000 11 H 1.073943 2.548857 3.718951 2.424757 1.808679 12 H 2.419428 1.808792 3.048127 4.021755 2.194075 13 H 4.105963 4.247562 2.425698 3.720480 4.449473 14 H 3.473410 3.762529 3.048333 4.020131 3.383453 15 H 2.706474 4.437198 4.020780 3.048141 2.561668 16 H 3.376771 4.957257 3.732684 2.427226 3.763041 11 12 13 14 15 11 H 0.000000 12 H 2.981152 0.000000 13 H 4.951053 3.761332 0.000000 14 H 4.447772 2.561699 1.808482 0.000000 15 H 3.760777 3.360564 2.980773 2.191565 0.000000 16 H 4.247569 4.438927 2.551061 2.972884 1.808595 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 1.065954 1.208702 -0.181949 2 6 0 1.389693 0.005485 0.414180 3 6 0 1.073529 -1.203654 -0.175051 4 6 0 -1.065116 -1.208821 -0.181750 5 6 0 -1.389695 -0.005409 0.414185 6 6 0 -1.074369 1.203526 -0.175254 7 1 0 1.268757 2.128785 0.333429 8 1 0 1.567932 0.009278 1.475758 9 1 0 -1.567919 -0.008869 1.475767 10 1 0 -1.103925 1.282759 -1.246117 11 1 0 -1.280036 2.118401 0.348250 12 1 0 1.090135 1.279525 -1.253574 13 1 0 1.281134 -2.118736 0.347348 14 1 0 1.102676 -1.282132 -1.246030 15 1 0 -1.088874 -1.278854 -1.253486 16 1 0 -1.269863 -2.129127 0.332482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355569 3.7594345 2.3808924 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 228.8443867455 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000000 0.000273 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) = -231.602799711 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297877 -0.000002888 -0.000055510 2 6 0.000079444 0.000158011 0.000175192 3 6 0.000052231 -0.000140370 -0.000129089 4 6 -0.000137696 -0.000073823 0.000081769 5 6 0.000220946 0.000169223 0.000029906 6 6 -0.000088146 -0.000075676 -0.000288363 7 1 -0.000052813 0.000023427 0.000088298 8 1 0.000123744 -0.000031771 -0.000033020 9 1 -0.000038650 0.000013627 0.000125454 10 1 -0.000065928 -0.000050172 0.000088972 11 1 0.000156190 0.000014351 -0.000028181 12 1 0.000055662 -0.000015348 -0.000046299 13 1 -0.000010183 -0.000002533 0.000063885 14 1 -0.000017764 0.000046685 0.000001940 15 1 0.000021286 -0.000041792 -0.000032384 16 1 -0.000000444 0.000009051 -0.000042571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297877 RMS 0.000102310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167931 RMS 0.000053713 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 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16130 0.00634 0.01424 0.01638 0.01652 Eigenvalues --- 0.02062 0.04006 0.04135 0.05302 0.05741 Eigenvalues --- 0.06294 0.06465 0.06602 0.06663 0.07233 Eigenvalues --- 0.07720 0.07876 0.08178 0.08287 0.08700 Eigenvalues --- 0.09588 0.09930 0.13203 0.14979 0.14984 Eigenvalues --- 0.15918 0.19258 0.24308 0.36024 0.36029 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36098 Eigenvalues --- 0.36243 0.36367 0.37136 0.39345 0.39809 Eigenvalues --- 0.41580 0.503281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.63225 -0.53355 -0.18149 -0.18067 0.17141 R13 D36 D20 A1 A25 1 0.17044 -0.12189 0.11510 0.10314 0.10066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.17141 -0.00025 -0.16130 2 R2 -0.57977 -0.53355 0.00006 0.00634 3 R3 0.00417 -0.00132 0.00000 0.01424 4 R4 0.00346 -0.00050 0.00008 0.01638 5 R5 -0.06465 -0.18149 0.00002 0.01652 6 R6 0.00000 0.02002 0.00000 0.02062 7 R7 0.57921 0.63225 -0.00010 0.04006 8 R8 -0.00418 -0.00443 0.00000 0.04135 9 R9 -0.00347 -0.00421 -0.00002 0.05302 10 R10 -0.06459 -0.18067 -0.00010 0.05741 11 R11 -0.00347 -0.00439 0.00000 0.06294 12 R12 -0.00418 -0.00432 0.00000 0.06465 13 R13 0.06459 0.17044 -0.00003 0.06602 14 R14 0.00000 0.02003 0.00001 0.06663 15 R15 0.00346 -0.00032 0.00001 0.07233 16 R16 0.00417 -0.00143 0.00003 0.07720 17 A1 0.10848 0.10314 0.00000 0.07876 18 A2 -0.04589 -0.05316 0.00001 0.08178 19 A3 -0.02034 -0.01255 0.00000 0.08287 20 A4 0.04606 -0.02180 0.00000 0.08700 21 A5 0.00866 0.06290 -0.00001 0.09588 22 A6 -0.01825 -0.00698 -0.00004 0.09930 23 A7 0.00033 -0.03766 0.00017 0.13203 24 A8 -0.01013 0.01993 -0.00001 0.14979 25 A9 0.00969 0.02327 -0.00001 0.14984 26 A10 -0.10792 -0.09655 0.00000 0.15918 27 A11 0.04604 0.04279 -0.00001 0.19258 28 A12 0.02061 0.01434 0.00031 0.24308 29 A13 -0.04612 -0.01375 -0.00001 0.36024 30 A14 -0.00918 -0.02013 0.00000 0.36029 31 A15 0.01834 0.01029 0.00000 0.36030 32 A16 -0.10805 -0.09448 0.00000 0.36055 33 A17 -0.00914 -0.02460 0.00000 0.36058 34 A18 -0.04608 -0.00866 0.00000 0.36058 35 A19 0.02042 0.01733 0.00001 0.36098 36 A20 0.04612 0.03903 0.00001 0.36243 37 A21 0.01834 0.00961 0.00000 0.36367 38 A22 -0.00043 -0.03834 -0.00016 0.37136 39 A23 0.01011 0.02341 0.00000 0.39345 40 A24 -0.00972 0.02043 0.00008 0.39809 41 A25 0.10835 0.10066 0.00000 0.41580 42 A26 0.00870 0.06748 -0.00005 0.50328 43 A27 0.04610 -0.02671 0.000001000.00000 44 A28 -0.02053 -0.01580 0.000001000.00000 45 A29 -0.04581 -0.04923 0.000001000.00000 46 A30 -0.01826 -0.00638 0.000001000.00000 47 D1 0.05408 0.05776 0.000001000.00000 48 D2 0.05244 0.03559 0.000001000.00000 49 D3 0.16578 0.07784 0.000001000.00000 50 D4 0.16414 0.05566 0.000001000.00000 51 D5 -0.01428 -0.07445 0.000001000.00000 52 D6 -0.01591 -0.09663 0.000001000.00000 53 D7 -0.00031 0.01359 0.000001000.00000 54 D8 0.00048 -0.00628 0.000001000.00000 55 D9 0.01172 -0.01187 0.000001000.00000 56 D10 -0.01199 0.04046 0.000001000.00000 57 D11 -0.01120 0.02059 0.000001000.00000 58 D12 0.00004 0.01500 0.000001000.00000 59 D13 -0.00079 0.03603 0.000001000.00000 60 D14 0.00000 0.01616 0.000001000.00000 61 D15 0.01124 0.01057 0.000001000.00000 62 D16 0.05523 0.02905 0.000001000.00000 63 D17 0.16654 0.09361 0.000001000.00000 64 D18 -0.01332 -0.04780 0.000001000.00000 65 D19 0.05284 0.05055 0.000001000.00000 66 D20 0.16415 0.11510 0.000001000.00000 67 D21 -0.01571 -0.02630 0.000001000.00000 68 D22 0.00030 0.01421 0.000001000.00000 69 D23 0.00084 0.00932 0.000001000.00000 70 D24 0.01199 0.01252 0.000001000.00000 71 D25 -0.01174 0.01686 0.000001000.00000 72 D26 -0.01119 0.01197 0.000001000.00000 73 D27 -0.00005 0.01518 0.000001000.00000 74 D28 -0.00055 0.02117 0.000001000.00000 75 D29 -0.00001 0.01628 0.000001000.00000 76 D30 0.01114 0.01948 0.000001000.00000 77 D31 -0.05492 -0.04176 0.000001000.00000 78 D32 -0.05286 -0.06322 0.000001000.00000 79 D33 0.01358 0.03805 0.000001000.00000 80 D34 0.01565 0.01659 0.000001000.00000 81 D35 -0.16638 -0.10043 0.000001000.00000 82 D36 -0.16431 -0.12189 0.000001000.00000 83 D37 -0.05438 -0.07083 0.000001000.00000 84 D38 0.01402 0.06444 0.000001000.00000 85 D39 -0.16593 -0.08478 0.000001000.00000 86 D40 -0.05241 -0.04876 0.000001000.00000 87 D41 0.01598 0.08650 0.000001000.00000 88 D42 -0.16397 -0.06271 0.000001000.00000 RFO step: Lambda0=3.993349588D-07 Lambda=-2.09079901D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127367 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61022 -0.00012 0.00000 0.00001 0.00001 2.61024 R2 4.04466 0.00017 0.00000 -0.00016 -0.00016 4.04450 R3 2.02941 0.00001 0.00000 0.00001 0.00001 2.02941 R4 2.03001 0.00000 0.00000 0.00003 0.00003 2.03004 R5 2.61109 0.00006 0.00000 -0.00033 -0.00033 2.61076 R6 2.03418 -0.00008 0.00000 -0.00009 -0.00009 2.03409 R7 4.04148 -0.00007 0.00000 0.00131 0.00131 4.04279 R8 2.02948 0.00001 0.00000 -0.00001 -0.00001 2.02947 R9 2.03003 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R10 2.61076 0.00006 0.00000 -0.00025 -0.00025 2.61050 R11 2.03010 -0.00001 0.00000 -0.00003 -0.00003 2.03007 R12 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02941 R13 2.61055 -0.00012 0.00000 -0.00006 -0.00006 2.61049 R14 2.03418 -0.00008 0.00000 -0.00009 -0.00009 2.03409 R15 2.02994 0.00000 0.00000 0.00004 0.00004 2.02998 R16 2.02946 0.00001 0.00000 0.00001 0.00001 2.02947 A1 1.80382 -0.00003 0.00000 -0.00006 -0.00006 1.80376 A2 2.08856 0.00001 0.00000 0.00003 0.00003 2.08859 A3 2.07452 -0.00001 0.00000 -0.00013 -0.00013 2.07439 A4 1.76136 0.00009 0.00000 0.00049 0.00049 1.76185 A5 1.59659 -0.00005 0.00000 -0.00022 -0.00022 1.59637 A6 2.00204 0.00000 0.00000 -0.00002 -0.00002 2.00202 A7 2.12306 0.00016 0.00000 0.00025 0.00025 2.12331 A8 2.05032 -0.00008 0.00000 -0.00021 -0.00021 2.05012 A9 2.05051 -0.00009 0.00000 -0.00034 -0.00034 2.05017 A10 1.80520 -0.00001 0.00000 -0.00052 -0.00052 1.80468 A11 2.08745 -0.00001 0.00000 0.00028 0.00028 2.08773 A12 2.07472 -0.00001 0.00000 -0.00001 -0.00001 2.07471 A13 1.76478 0.00004 0.00000 -0.00033 -0.00033 1.76446 A14 1.59463 0.00001 0.00000 -0.00020 -0.00020 1.59444 A15 2.00144 0.00000 0.00000 0.00026 0.00026 2.00170 A16 1.80440 0.00000 0.00000 -0.00032 -0.00032 1.80408 A17 1.59620 0.00001 0.00000 -0.00043 -0.00043 1.59577 A18 1.76320 0.00003 0.00000 -0.00019 -0.00019 1.76301 A19 2.07364 -0.00001 0.00000 0.00021 0.00021 2.07385 A20 2.08877 -0.00001 0.00000 0.00004 0.00004 2.08880 A21 2.00162 0.00000 0.00000 0.00024 0.00024 2.00185 A22 2.12305 0.00016 0.00000 0.00026 0.00026 2.12331 A23 2.05048 -0.00008 0.00000 -0.00026 -0.00026 2.05022 A24 2.05036 -0.00008 0.00000 -0.00029 -0.00029 2.05007 A25 1.80463 -0.00004 0.00000 -0.00025 -0.00025 1.80438 A26 1.59502 -0.00005 0.00000 0.00001 0.00001 1.59503 A27 1.76295 0.00010 0.00000 0.00035 0.00035 1.76330 A28 2.07559 -0.00001 0.00000 -0.00035 -0.00035 2.07524 A29 2.08725 0.00001 0.00000 0.00027 0.00027 2.08752 A30 2.00187 0.00000 0.00000 0.00001 0.00001 2.00187 D1 1.13357 -0.00006 0.00000 -0.00030 -0.00030 1.13327 D2 -1.63568 -0.00002 0.00000 0.00067 0.00067 -1.63501 D3 3.07180 0.00004 0.00000 0.00028 0.00028 3.07208 D4 0.30256 0.00007 0.00000 0.00125 0.00125 0.30381 D5 -0.59901 0.00003 0.00000 0.00004 0.00004 -0.59896 D6 2.91494 0.00006 0.00000 0.00101 0.00101 2.91595 D7 -0.00717 0.00002 0.00000 0.00178 0.00178 -0.00539 D8 -2.10512 0.00006 0.00000 0.00218 0.00218 -2.10294 D9 2.16221 0.00006 0.00000 0.00213 0.00213 2.16433 D10 -2.17700 -0.00002 0.00000 0.00156 0.00156 -2.17544 D11 2.00823 0.00002 0.00000 0.00196 0.00196 2.01020 D12 -0.00762 0.00002 0.00000 0.00191 0.00191 -0.00571 D13 2.08998 -0.00001 0.00000 0.00157 0.00157 2.09155 D14 -0.00797 0.00002 0.00000 0.00197 0.00197 -0.00600 D15 -2.02383 0.00003 0.00000 0.00192 0.00192 -2.02191 D16 -1.12710 0.00002 0.00000 -0.00126 -0.00126 -1.12835 D17 -3.07003 -0.00001 0.00000 -0.00062 -0.00062 -3.07065 D18 0.60404 0.00003 0.00000 -0.00180 -0.00180 0.60224 D19 1.64211 -0.00001 0.00000 -0.00220 -0.00220 1.63991 D20 -0.30083 -0.00004 0.00000 -0.00156 -0.00156 -0.30239 D21 -2.90994 0.00000 0.00000 -0.00274 -0.00274 -2.91268 D22 -0.00719 0.00002 0.00000 0.00180 0.00180 -0.00539 D23 2.08903 0.00001 0.00000 0.00184 0.00184 2.09087 D24 -2.17825 0.00002 0.00000 0.00196 0.00196 -2.17629 D25 2.16341 0.00002 0.00000 0.00176 0.00176 2.16518 D26 -2.02355 0.00002 0.00000 0.00181 0.00181 -2.02175 D27 -0.00765 0.00002 0.00000 0.00193 0.00193 -0.00572 D28 -2.10422 0.00003 0.00000 0.00195 0.00195 -2.10227 D29 -0.00800 0.00002 0.00000 0.00200 0.00200 -0.00601 D30 2.00790 0.00003 0.00000 0.00212 0.00212 2.01002 D31 1.13387 -0.00004 0.00000 -0.00045 -0.00045 1.13342 D32 -1.63533 -0.00001 0.00000 0.00049 0.00049 -1.63484 D33 -0.59829 -0.00005 0.00000 0.00018 0.00018 -0.59811 D34 2.91570 -0.00002 0.00000 0.00112 0.00112 2.91681 D35 3.07490 -0.00001 0.00000 -0.00090 -0.00090 3.07400 D36 0.30570 0.00002 0.00000 0.00004 0.00004 0.30574 D37 -1.12682 0.00004 0.00000 -0.00137 -0.00137 -1.12818 D38 0.60472 -0.00005 0.00000 -0.00162 -0.00162 0.60311 D39 -3.06697 -0.00006 0.00000 -0.00176 -0.00176 -3.06873 D40 1.64241 0.00001 0.00000 -0.00230 -0.00230 1.64010 D41 -2.90924 -0.00008 0.00000 -0.00255 -0.00255 -2.91179 D42 -0.29775 -0.00009 0.00000 -0.00269 -0.00269 -0.30044 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003850 0.001800 NO RMS Displacement 0.001274 0.001200 NO Predicted change in Energy=-8.458029D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.329229 4.990930 -0.072993 2 6 0 -5.083446 3.835521 -0.008830 3 6 0 -4.551154 2.646823 0.451985 4 6 0 -3.048737 2.181187 -0.998105 5 6 0 -3.136796 3.227037 -1.896306 6 6 0 -2.833303 4.524171 -1.530743 7 1 0 -4.755536 5.881178 -0.496103 8 1 0 -5.958611 3.778696 -0.632918 9 1 0 -3.764739 3.088619 -2.759530 10 1 0 -2.048186 4.692285 -0.817108 11 1 0 -2.977379 5.321558 -2.235568 12 1 0 -3.581766 5.164506 0.678797 13 1 0 -5.146693 1.753481 0.426742 14 1 0 -3.819529 2.676296 1.238008 15 1 0 -2.279549 2.205588 -0.248569 16 1 0 -3.351726 1.195571 -1.298209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381279 0.000000 3 C 2.412403 1.381552 0.000000 4 C 3.223376 2.802772 2.139354 0.000000 5 C 2.803156 2.778896 2.802057 1.381420 0.000000 6 C 2.140256 2.802428 3.225935 2.412403 1.381412 7 H 1.073919 2.128303 3.376640 4.105497 3.409597 8 H 2.106635 1.076396 2.106913 3.339575 3.140559 9 H 3.339898 3.140574 3.335785 2.106824 1.076396 10 H 2.417861 3.255789 3.472659 2.709147 2.120540 11 H 2.571681 3.406199 4.105352 3.376142 2.127800 12 H 1.074253 2.119923 2.707375 3.463569 3.253143 13 H 3.376249 2.128053 1.073948 2.571875 3.406993 14 H 2.708514 2.120352 1.074233 2.416497 3.254744 15 H 3.462680 3.252076 2.417779 1.074267 2.119733 16 H 4.106265 3.410379 2.570591 1.073919 2.128560 6 7 8 9 10 6 C 0.000000 7 H 2.570395 0.000000 8 H 3.336071 2.426219 0.000000 9 H 2.106727 3.728695 3.132373 0.000000 10 H 1.074218 2.974265 4.019949 3.048164 0.000000 11 H 1.073947 2.549658 3.719765 2.424973 1.808704 12 H 2.419152 1.808797 3.048025 4.020558 2.193762 13 H 4.106122 4.247650 2.425610 3.720849 4.447974 14 H 3.471781 3.762249 3.048167 4.019120 3.380143 15 H 2.706740 4.438665 4.019688 3.048025 2.561333 16 H 3.376745 4.956709 3.729744 2.426864 3.762669 11 12 13 14 15 11 H 0.000000 12 H 2.980515 0.000000 13 H 4.952271 3.761332 0.000000 14 H 4.446612 2.561334 1.808619 0.000000 15 H 3.760904 3.363179 2.980094 2.191578 0.000000 16 H 4.247652 4.440035 2.551200 2.973849 1.808712 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 1.066874 1.208184 -0.181077 2 6 0 1.389439 0.004214 0.414186 3 6 0 1.072925 -1.204206 -0.175922 4 6 0 -1.066420 -1.208260 -0.180955 5 6 0 -1.389445 -0.004189 0.414181 6 6 0 -1.073372 1.204127 -0.176047 7 1 0 1.270277 2.127705 0.335073 8 1 0 1.566158 0.007012 1.475973 9 1 0 -1.566185 -0.006778 1.475965 10 1 0 -1.102064 1.282050 -1.247051 11 1 0 -1.279344 2.119672 0.346175 12 1 0 1.091690 1.279779 -1.252653 13 1 0 1.280118 -2.119920 0.345520 14 1 0 1.100982 -1.281533 -1.247001 15 1 0 -1.090588 -1.279252 -1.252602 16 1 0 -1.271045 -2.127955 0.334401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354863 3.7597021 2.3810005 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 228.8501359295 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000362 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602800947 A.U. after 10 cycles NFock= 10 Conv=0.17D-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 -0.000122871 0.000036473 -0.000085295 2 6 0.000026706 0.000065185 0.000115062 3 6 0.000036730 -0.000099973 -0.000078787 4 6 -0.000099918 -0.000057217 0.000064681 5 6 0.000133726 0.000077049 0.000004418 6 6 -0.000077218 0.000016443 -0.000139475 7 1 -0.000044719 0.000011360 0.000069348 8 1 0.000032626 -0.000003995 0.000010515 9 1 0.000007663 -0.000009434 0.000036394 10 1 -0.000027381 -0.000034577 0.000037669 11 1 0.000105486 0.000007684 -0.000008348 12 1 0.000021010 0.000006756 -0.000028194 13 1 0.000003621 -0.000000254 0.000045052 14 1 -0.000037114 0.000029528 0.000031621 15 1 0.000030487 -0.000052956 -0.000036808 16 1 0.000011166 0.000007928 -0.000037854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139475 RMS 0.000058439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109162 RMS 0.000034444 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 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15211 0.00412 0.01425 0.01603 0.02022 Eigenvalues --- 0.02063 0.03203 0.04133 0.05252 0.05379 Eigenvalues --- 0.06296 0.06465 0.06594 0.06681 0.07269 Eigenvalues --- 0.07649 0.07876 0.08183 0.08286 0.08701 Eigenvalues --- 0.09566 0.09980 0.11657 0.14978 0.14981 Eigenvalues --- 0.15913 0.19258 0.22614 0.36024 0.36029 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36098 Eigenvalues --- 0.36247 0.36367 0.36807 0.39344 0.39770 Eigenvalues --- 0.41580 0.506701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.60949 -0.55946 -0.18148 -0.18055 0.17248 R13 D6 D20 D41 D36 1 0.17139 -0.11045 0.10909 0.10705 -0.10571 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.17248 -0.00012 -0.15211 2 R2 -0.57965 -0.55946 0.00007 0.00412 3 R3 0.00417 -0.00110 0.00000 0.01425 4 R4 0.00346 -0.00091 0.00001 0.01603 5 R5 -0.06463 -0.18148 0.00002 0.02022 6 R6 0.00000 0.01917 0.00000 0.02063 7 R7 0.57933 0.60949 -0.00012 0.03203 8 R8 -0.00418 -0.00452 0.00000 0.04133 9 R9 -0.00347 -0.00427 -0.00004 0.05252 10 R10 -0.06459 -0.18055 0.00005 0.05379 11 R11 -0.00347 -0.00461 -0.00001 0.06296 12 R12 -0.00418 -0.00426 0.00000 0.06465 13 R13 0.06460 0.17139 -0.00001 0.06594 14 R14 0.00000 0.01917 0.00002 0.06681 15 R15 0.00346 -0.00056 -0.00002 0.07269 16 R16 0.00417 -0.00136 0.00004 0.07649 17 A1 0.10839 0.10444 0.00000 0.07876 18 A2 -0.04590 -0.06009 0.00002 0.08183 19 A3 -0.02037 -0.00620 0.00001 0.08286 20 A4 0.04605 -0.03738 0.00000 0.08701 21 A5 0.00877 0.07383 -0.00002 0.09566 22 A6 -0.01826 -0.00400 0.00000 0.09980 23 A7 0.00024 -0.04038 0.00018 0.11657 24 A8 -0.01007 0.01886 0.00001 0.14978 25 A9 0.00975 0.02692 0.00000 0.14981 26 A10 -0.10802 -0.09605 0.00000 0.15913 27 A11 0.04599 0.04527 0.00000 0.19258 28 A12 0.02050 0.00781 0.00015 0.22614 29 A13 -0.04610 -0.00780 0.00000 0.36024 30 A14 -0.00908 -0.01674 0.00000 0.36029 31 A15 0.01830 0.00898 0.00000 0.36030 32 A16 -0.10814 -0.09381 0.00000 0.36055 33 A17 -0.00905 -0.02327 0.00000 0.36058 34 A18 -0.04605 0.00096 0.00000 0.36058 35 A19 0.02038 0.01148 -0.00001 0.36098 36 A20 0.04603 0.04031 0.00000 0.36247 37 A21 0.01829 0.00791 0.00000 0.36367 38 A22 -0.00030 -0.04097 -0.00006 0.36807 39 A23 0.01006 0.02572 0.00000 0.39344 40 A24 -0.00976 0.02049 0.00003 0.39770 41 A25 0.10826 0.10168 0.00000 0.41580 42 A26 0.00880 0.08048 0.00007 0.50670 43 A27 0.04610 -0.04591 0.000001000.00000 44 A28 -0.02049 -0.01002 0.000001000.00000 45 A29 -0.04586 -0.05507 0.000001000.00000 46 A30 -0.01826 -0.00297 0.000001000.00000 47 D1 0.05427 0.06013 0.000001000.00000 48 D2 0.05253 0.03759 0.000001000.00000 49 D3 0.16593 0.05844 0.000001000.00000 50 D4 0.16419 0.03590 0.000001000.00000 51 D5 -0.01412 -0.08791 0.000001000.00000 52 D6 -0.01586 -0.11045 0.000001000.00000 53 D7 -0.00024 0.00833 0.000001000.00000 54 D8 0.00054 -0.02145 0.000001000.00000 55 D9 0.01175 -0.03120 0.000001000.00000 56 D10 -0.01195 0.04881 0.000001000.00000 57 D11 -0.01118 0.01904 0.000001000.00000 58 D12 0.00003 0.00928 0.000001000.00000 59 D13 -0.00077 0.04070 0.000001000.00000 60 D14 0.00001 0.01093 0.000001000.00000 61 D15 0.01122 0.00117 0.000001000.00000 62 D16 0.05503 0.03256 0.000001000.00000 63 D17 0.16642 0.08819 0.000001000.00000 64 D18 -0.01348 -0.04209 0.000001000.00000 65 D19 0.05273 0.05346 0.000001000.00000 66 D20 0.16412 0.10909 0.000001000.00000 67 D21 -0.01577 -0.02120 0.000001000.00000 68 D22 0.00023 0.00856 0.000001000.00000 69 D23 0.00082 -0.00184 0.000001000.00000 70 D24 0.01197 0.00109 0.000001000.00000 71 D25 -0.01177 0.01674 0.000001000.00000 72 D26 -0.01119 0.00633 0.000001000.00000 73 D27 -0.00004 0.00927 0.000001000.00000 74 D28 -0.00059 0.02119 0.000001000.00000 75 D29 -0.00001 0.01078 0.000001000.00000 76 D30 0.01114 0.01372 0.000001000.00000 77 D31 -0.05476 -0.03938 0.000001000.00000 78 D32 -0.05277 -0.06010 0.000001000.00000 79 D33 0.01372 0.04040 0.000001000.00000 80 D34 0.01571 0.01967 0.000001000.00000 81 D35 -0.16628 -0.08498 0.000001000.00000 82 D36 -0.16429 -0.10571 0.000001000.00000 83 D37 -0.05454 -0.06791 0.000001000.00000 84 D38 0.01388 0.08526 0.000001000.00000 85 D39 -0.16607 -0.05594 0.000001000.00000 86 D40 -0.05249 -0.04612 0.000001000.00000 87 D41 0.01592 0.10705 0.000001000.00000 88 D42 -0.16402 -0.03415 0.000001000.00000 RFO step: Lambda0=9.825404557D-08 Lambda=-2.00713678D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208651 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61024 -0.00001 0.00000 0.00017 0.00017 2.61041 R2 4.04450 0.00011 0.00000 0.00057 0.00057 4.04507 R3 2.02941 0.00000 0.00000 0.00000 0.00000 2.02941 R4 2.03004 0.00000 0.00000 0.00004 0.00004 2.03008 R5 2.61076 0.00007 0.00000 -0.00005 -0.00005 2.61071 R6 2.03409 -0.00003 0.00000 0.00002 0.00002 2.03411 R7 4.04279 0.00001 0.00000 0.00113 0.00113 4.04393 R8 2.02947 0.00000 0.00000 -0.00003 -0.00003 2.02944 R9 2.03001 0.00000 0.00000 0.00003 0.00003 2.03004 R10 2.61050 0.00007 0.00000 0.00008 0.00008 2.61058 R11 2.03007 -0.00001 0.00000 0.00000 0.00000 2.03007 R12 2.02941 0.00000 0.00000 -0.00001 -0.00001 2.02941 R13 2.61049 -0.00001 0.00000 0.00005 0.00005 2.61054 R14 2.03409 -0.00003 0.00000 0.00002 0.00002 2.03411 R15 2.02998 0.00000 0.00000 0.00007 0.00007 2.03005 R16 2.02947 0.00000 0.00000 -0.00002 -0.00002 2.02944 A1 1.80376 -0.00001 0.00000 0.00018 0.00018 1.80394 A2 2.08859 0.00000 0.00000 -0.00006 -0.00006 2.08853 A3 2.07439 -0.00001 0.00000 -0.00010 -0.00010 2.07429 A4 1.76185 0.00008 0.00000 0.00133 0.00133 1.76318 A5 1.59637 -0.00004 0.00000 -0.00080 -0.00080 1.59557 A6 2.00202 -0.00001 0.00000 -0.00023 -0.00023 2.00179 A7 2.12331 0.00010 0.00000 0.00023 0.00023 2.12354 A8 2.05012 -0.00005 0.00000 -0.00009 -0.00009 2.05003 A9 2.05017 -0.00005 0.00000 -0.00018 -0.00018 2.04999 A10 1.80468 0.00000 0.00000 -0.00029 -0.00029 1.80439 A11 2.08773 -0.00001 0.00000 0.00019 0.00019 2.08793 A12 2.07471 -0.00001 0.00000 -0.00002 -0.00002 2.07469 A13 1.76446 0.00003 0.00000 -0.00031 -0.00031 1.76415 A14 1.59444 0.00002 0.00000 0.00015 0.00016 1.59459 A15 2.00170 -0.00001 0.00000 0.00006 0.00006 2.00176 A16 1.80408 0.00000 0.00000 0.00008 0.00008 1.80416 A17 1.59577 0.00001 0.00000 -0.00047 -0.00047 1.59530 A18 1.76301 0.00004 0.00000 0.00026 0.00026 1.76328 A19 2.07385 0.00000 0.00000 0.00046 0.00046 2.07431 A20 2.08880 -0.00001 0.00000 -0.00038 -0.00038 2.08842 A21 2.00185 -0.00001 0.00000 0.00000 0.00000 2.00185 A22 2.12331 0.00010 0.00000 0.00024 0.00024 2.12355 A23 2.05022 -0.00005 0.00000 -0.00017 -0.00017 2.05004 A24 2.05007 -0.00004 0.00000 -0.00010 -0.00010 2.04997 A25 1.80438 -0.00001 0.00000 -0.00018 -0.00018 1.80420 A26 1.59503 -0.00003 0.00000 -0.00018 -0.00018 1.59484 A27 1.76330 0.00006 0.00000 0.00076 0.00076 1.76406 A28 2.07524 -0.00001 0.00000 -0.00057 -0.00057 2.07468 A29 2.08752 0.00001 0.00000 0.00050 0.00050 2.08802 A30 2.00187 -0.00001 0.00000 -0.00017 -0.00017 2.00170 D1 1.13327 -0.00005 0.00000 -0.00148 -0.00148 1.13179 D2 -1.63501 -0.00004 0.00000 -0.00133 -0.00133 -1.63633 D3 3.07208 0.00004 0.00000 0.00027 0.00027 3.07236 D4 0.30381 0.00005 0.00000 0.00043 0.00043 0.30424 D5 -0.59896 0.00001 0.00000 -0.00061 -0.00061 -0.59957 D6 2.91595 0.00002 0.00000 -0.00045 -0.00045 2.91550 D7 -0.00539 0.00001 0.00000 0.00320 0.00320 -0.00220 D8 -2.10294 0.00004 0.00000 0.00387 0.00387 -2.09907 D9 2.16433 0.00004 0.00000 0.00399 0.00399 2.16833 D10 -2.17544 -0.00001 0.00000 0.00264 0.00264 -2.17281 D11 2.01020 0.00001 0.00000 0.00331 0.00331 2.01350 D12 -0.00571 0.00002 0.00000 0.00343 0.00343 -0.00228 D13 2.09155 -0.00001 0.00000 0.00289 0.00289 2.09444 D14 -0.00600 0.00002 0.00000 0.00357 0.00357 -0.00244 D15 -2.02191 0.00002 0.00000 0.00369 0.00369 -2.01822 D16 -1.12835 0.00003 0.00000 -0.00149 -0.00149 -1.12984 D17 -3.07065 0.00000 0.00000 -0.00099 -0.00099 -3.07165 D18 0.60224 0.00005 0.00000 -0.00149 -0.00149 0.60076 D19 1.63991 0.00001 0.00000 -0.00162 -0.00162 1.63829 D20 -0.30239 -0.00002 0.00000 -0.00113 -0.00113 -0.30352 D21 -2.91268 0.00003 0.00000 -0.00162 -0.00162 -2.91430 D22 -0.00539 0.00001 0.00000 0.00322 0.00322 -0.00217 D23 2.09087 0.00001 0.00000 0.00357 0.00357 2.09444 D24 -2.17629 0.00001 0.00000 0.00350 0.00350 -2.17279 D25 2.16518 0.00002 0.00000 0.00318 0.00318 2.16836 D26 -2.02175 0.00002 0.00000 0.00354 0.00354 -2.01821 D27 -0.00572 0.00002 0.00000 0.00346 0.00346 -0.00226 D28 -2.10227 0.00002 0.00000 0.00325 0.00325 -2.09902 D29 -0.00601 0.00002 0.00000 0.00360 0.00360 -0.00240 D30 2.01002 0.00002 0.00000 0.00353 0.00353 2.01355 D31 1.13342 -0.00004 0.00000 -0.00156 -0.00156 1.13186 D32 -1.63484 -0.00003 0.00000 -0.00144 -0.00144 -1.63629 D33 -0.59811 -0.00005 0.00000 -0.00121 -0.00121 -0.59932 D34 2.91681 -0.00004 0.00000 -0.00109 -0.00109 2.91573 D35 3.07400 0.00000 0.00000 -0.00136 -0.00136 3.07264 D36 0.30574 0.00001 0.00000 -0.00124 -0.00124 0.30450 D37 -1.12818 0.00004 0.00000 -0.00152 -0.00152 -1.12970 D38 0.60311 -0.00001 0.00000 -0.00203 -0.00203 0.60108 D39 -3.06873 -0.00004 0.00000 -0.00257 -0.00257 -3.07130 D40 1.64010 0.00002 0.00000 -0.00165 -0.00165 1.63846 D41 -2.91179 -0.00003 0.00000 -0.00216 -0.00216 -2.91395 D42 -0.30044 -0.00005 0.00000 -0.00270 -0.00270 -0.30315 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.007381 0.001800 NO RMS Displacement 0.002087 0.001200 NO Predicted change in Energy=-9.545069D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.330623 4.991390 -0.074122 2 6 0 -5.083579 3.835126 -0.008609 3 6 0 -4.550109 2.647341 0.453121 4 6 0 -3.049462 2.180562 -0.999319 5 6 0 -3.136626 3.227427 -1.896488 6 6 0 -2.832433 4.524112 -1.529822 7 1 0 -4.758198 5.880790 -0.497734 8 1 0 -5.958783 3.776753 -0.632513 9 1 0 -3.764590 3.090181 -2.759895 10 1 0 -2.048511 4.690496 -0.814413 11 1 0 -2.973473 5.322188 -2.234463 12 1 0 -3.583516 5.166703 0.677647 13 1 0 -5.145003 1.753537 0.429764 14 1 0 -3.817279 2.678286 1.237986 15 1 0 -2.279892 2.202709 -0.250107 16 1 0 -3.354299 1.195845 -1.300485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381370 0.000000 3 C 2.412618 1.381527 0.000000 4 C 3.224611 2.802984 2.139955 0.000000 5 C 2.803250 2.779211 2.802695 1.381462 0.000000 6 C 2.140557 2.802936 3.225639 2.412626 1.381437 7 H 1.073918 2.128346 3.376776 4.106465 3.409743 8 H 2.106668 1.076405 2.106783 3.338641 3.140695 9 H 3.338917 3.140740 3.337157 2.106761 1.076405 10 H 2.417974 3.254630 3.469743 2.708479 2.120248 11 H 2.572616 3.408566 4.106543 3.376561 2.128114 12 H 1.074272 2.119961 2.707749 3.466190 3.253718 13 H 3.376508 2.128134 1.073931 2.572144 3.408428 14 H 2.708432 2.120329 1.074250 2.417190 3.254193 15 H 3.466008 3.253270 2.417874 1.074265 2.120049 16 H 4.106499 3.409568 2.571368 1.073915 2.128362 6 7 8 9 10 6 C 0.000000 7 H 2.571838 0.000000 8 H 3.337330 2.426220 0.000000 9 H 2.106693 3.727215 3.132350 0.000000 10 H 1.074257 2.976489 4.019731 3.048087 0.000000 11 H 1.073934 2.552157 3.723800 2.425655 1.808626 12 H 2.418672 1.808679 3.048012 4.020128 2.193002 13 H 4.106585 4.247833 2.425711 3.723718 4.445443 14 H 3.469547 3.762191 3.048186 4.019389 3.374888 15 H 2.707745 4.442026 4.019712 3.048109 2.561457 16 H 3.376729 4.956213 3.727011 2.426257 3.762171 11 12 13 14 15 11 H 0.000000 12 H 2.979381 0.000000 13 H 4.954686 3.761568 0.000000 14 H 4.445236 2.561415 1.808656 0.000000 15 H 3.761631 3.368297 2.978731 2.191838 0.000000 16 H 4.247828 4.442214 2.551745 2.975873 1.808706 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 1.068883 1.207199 -0.179469 2 6 0 1.389598 0.001813 0.414138 3 6 0 1.071379 -1.205417 -0.177427 4 6 0 -1.068574 -1.207215 -0.179464 5 6 0 -1.389611 -0.001797 0.414119 6 6 0 -1.071672 1.205408 -0.177437 7 1 0 1.273943 2.125648 0.337930 8 1 0 1.566133 0.002905 1.475967 9 1 0 -1.566211 -0.002871 1.475937 10 1 0 -1.098584 1.281103 -1.248685 11 1 0 -1.278208 2.122187 0.342365 12 1 0 1.094417 1.280328 -1.250945 13 1 0 1.278011 -2.122181 0.342357 14 1 0 1.098021 -1.281083 -1.248678 15 1 0 -1.093816 -1.280348 -1.250940 16 1 0 -1.273729 -2.125637 0.337939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349947 3.7586479 2.3803748 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 228.8325957693 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000001 0.000711 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802167 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 -0.000034559 -0.000009155 -0.000024076 2 6 0.000044156 0.000026730 0.000058531 3 6 0.000030559 -0.000022639 -0.000089680 4 6 -0.000108956 0.000003723 0.000039625 5 6 0.000068169 0.000053209 0.000029917 6 6 -0.000009848 -0.000030444 -0.000036380 7 1 -0.000025687 -0.000003361 0.000010438 8 1 0.000013474 0.000005896 0.000038375 9 1 0.000035615 -0.000009287 0.000017360 10 1 -0.000013013 -0.000017080 -0.000004057 11 1 0.000007907 0.000004919 0.000004278 12 1 -0.000002476 0.000006003 -0.000024548 13 1 0.000004970 -0.000007064 0.000020435 14 1 -0.000049985 0.000027140 0.000026549 15 1 0.000017735 -0.000022506 -0.000042147 16 1 0.000021939 -0.000006084 -0.000024620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108956 RMS 0.000033887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048342 RMS 0.000018508 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 8 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 --- -0.14974 0.00297 0.01425 0.01707 0.01717 Eigenvalues --- 0.02063 0.03141 0.04131 0.05268 0.05328 Eigenvalues --- 0.06296 0.06466 0.06584 0.06706 0.07273 Eigenvalues --- 0.07593 0.07874 0.08175 0.08287 0.08702 Eigenvalues --- 0.09519 0.10041 0.10533 0.14977 0.14982 Eigenvalues --- 0.15912 0.19259 0.22009 0.36023 0.36029 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36100 Eigenvalues --- 0.36252 0.36367 0.36695 0.39345 0.39761 Eigenvalues --- 0.41581 0.511261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.60624 -0.56418 -0.18215 -0.18117 0.17374 R13 D20 A10 A1 A16 1 0.17264 0.10178 -0.10019 0.10013 -0.09821 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.17374 -0.00005 -0.14974 2 R2 -0.57956 -0.56418 0.00003 0.00297 3 R3 0.00418 -0.00131 0.00000 0.01425 4 R4 0.00346 -0.00161 -0.00005 0.01707 5 R5 -0.06460 -0.18215 0.00001 0.01717 6 R6 0.00000 0.01935 0.00000 0.02063 7 R7 0.57943 0.60624 -0.00003 0.03141 8 R8 -0.00418 -0.00490 0.00000 0.04131 9 R9 -0.00347 -0.00511 0.00000 0.05268 10 R10 -0.06460 -0.18117 0.00001 0.05328 11 R11 -0.00346 -0.00552 -0.00001 0.06296 12 R12 -0.00418 -0.00455 0.00000 0.06466 13 R13 0.06459 0.17264 -0.00001 0.06584 14 R14 0.00000 0.01936 0.00004 0.06706 15 R15 0.00346 -0.00121 0.00000 0.07273 16 R16 0.00417 -0.00166 0.00002 0.07593 17 A1 0.10831 0.10013 0.00000 0.07874 18 A2 -0.04598 -0.05922 0.00002 0.08175 19 A3 -0.02041 -0.00282 0.00001 0.08287 20 A4 0.04604 -0.04929 0.00000 0.08702 21 A5 0.00888 0.07424 -0.00001 0.09519 22 A6 -0.01828 -0.00001 0.00000 0.10041 23 A7 0.00008 -0.04551 0.00009 0.10533 24 A8 -0.00997 0.01952 0.00002 0.14977 25 A9 0.00984 0.02921 0.00000 0.14982 26 A10 -0.10810 -0.10019 0.00000 0.15912 27 A11 0.04600 0.05052 0.00001 0.19259 28 A12 0.02043 0.00675 0.00008 0.22009 29 A13 -0.04611 -0.01475 0.00000 0.36023 30 A14 -0.00898 -0.02021 0.00000 0.36029 31 A15 0.01828 0.01205 0.00000 0.36030 32 A16 -0.10821 -0.09821 -0.00001 0.36055 33 A17 -0.00897 -0.02723 0.00000 0.36058 34 A18 -0.04606 -0.00482 0.00000 0.36058 35 A19 0.02041 0.01049 0.00001 0.36100 36 A20 0.04599 0.04539 -0.00003 0.36252 37 A21 0.01828 0.01091 0.00000 0.36367 38 A22 -0.00009 -0.04581 -0.00006 0.36695 39 A23 0.00996 0.02732 0.00000 0.39345 40 A24 -0.00984 0.02150 0.00000 0.39761 41 A25 0.10819 0.09768 0.00001 0.41581 42 A26 0.00889 0.08138 -0.00004 0.51126 43 A27 0.04609 -0.05901 0.000001000.00000 44 A28 -0.02043 -0.00652 0.000001000.00000 45 A29 -0.04599 -0.05415 0.000001000.00000 46 A30 -0.01828 0.00113 0.000001000.00000 47 D1 0.05444 0.07315 0.000001000.00000 48 D2 0.05261 0.05667 0.000001000.00000 49 D3 0.16604 0.05400 0.000001000.00000 50 D4 0.16420 0.03751 0.000001000.00000 51 D5 -0.01398 -0.07386 0.000001000.00000 52 D6 -0.01581 -0.09035 0.000001000.00000 53 D7 -0.00010 0.00545 0.000001000.00000 54 D8 0.00066 -0.02747 0.000001000.00000 55 D9 0.01186 -0.04013 0.000001000.00000 56 D10 -0.01194 0.05158 0.000001000.00000 57 D11 -0.01119 0.01867 0.000001000.00000 58 D12 0.00001 0.00601 0.000001000.00000 59 D13 -0.00075 0.04062 0.000001000.00000 60 D14 0.00000 0.00771 0.000001000.00000 61 D15 0.01121 -0.00495 0.000001000.00000 62 D16 0.05482 0.02256 0.000001000.00000 63 D17 0.16629 0.08727 0.000001000.00000 64 D18 -0.01363 -0.05904 0.000001000.00000 65 D19 0.05263 0.03707 0.000001000.00000 66 D20 0.16409 0.10178 0.000001000.00000 67 D21 -0.01583 -0.04453 0.000001000.00000 68 D22 0.00010 0.00532 0.000001000.00000 69 D23 0.00076 -0.00796 0.000001000.00000 70 D24 0.01194 -0.00355 0.000001000.00000 71 D25 -0.01185 0.01475 0.000001000.00000 72 D26 -0.01119 0.00147 0.000001000.00000 73 D27 -0.00001 0.00589 0.000001000.00000 74 D28 -0.00067 0.02073 0.000001000.00000 75 D29 0.00000 0.00745 0.000001000.00000 76 D30 0.01117 0.01187 0.000001000.00000 77 D31 -0.05464 -0.02630 0.000001000.00000 78 D32 -0.05271 -0.04060 0.000001000.00000 79 D33 0.01383 0.06119 0.000001000.00000 80 D34 0.01576 0.04689 0.000001000.00000 81 D35 -0.16617 -0.07973 0.000001000.00000 82 D36 -0.16424 -0.09404 0.000001000.00000 83 D37 -0.05463 -0.07804 0.000001000.00000 84 D38 0.01377 0.07484 0.000001000.00000 85 D39 -0.16615 -0.04741 0.000001000.00000 86 D40 -0.05252 -0.06255 0.000001000.00000 87 D41 0.01588 0.09032 0.000001000.00000 88 D42 -0.16405 -0.03193 0.000001000.00000 RFO step: Lambda0=1.806699555D-08 Lambda=-6.60199534D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139330 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61041 -0.00004 0.00000 0.00004 0.00004 2.61045 R2 4.04507 0.00003 0.00000 -0.00060 -0.00060 4.04447 R3 2.02941 0.00000 0.00000 0.00003 0.00003 2.02944 R4 2.03008 -0.00002 0.00000 -0.00003 -0.00003 2.03005 R5 2.61071 -0.00001 0.00000 -0.00013 -0.00013 2.61058 R6 2.03411 -0.00003 0.00000 -0.00007 -0.00007 2.03404 R7 4.04393 0.00000 0.00000 -0.00017 -0.00017 4.04376 R8 2.02944 0.00000 0.00000 0.00002 0.00002 2.02945 R9 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R10 2.61058 -0.00001 0.00000 -0.00001 -0.00001 2.61058 R11 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R12 2.02941 0.00001 0.00000 0.00004 0.00004 2.02945 R13 2.61054 -0.00004 0.00000 -0.00008 -0.00008 2.61046 R14 2.03411 -0.00003 0.00000 -0.00007 -0.00007 2.03404 R15 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03004 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 A1 1.80394 -0.00001 0.00000 0.00035 0.00035 1.80429 A2 2.08853 -0.00001 0.00000 -0.00036 -0.00036 2.08817 A3 2.07429 0.00001 0.00000 0.00016 0.00016 2.07445 A4 1.76318 0.00003 0.00000 0.00072 0.00072 1.76390 A5 1.59557 -0.00002 0.00000 -0.00052 -0.00052 1.59505 A6 2.00179 0.00000 0.00000 -0.00009 -0.00009 2.00170 A7 2.12354 0.00005 0.00000 0.00017 0.00017 2.12371 A8 2.05003 -0.00003 0.00000 0.00000 0.00000 2.05003 A9 2.04999 -0.00002 0.00000 -0.00005 -0.00005 2.04993 A10 1.80439 0.00000 0.00000 0.00001 0.00001 1.80440 A11 2.08793 0.00000 0.00000 0.00017 0.00017 2.08809 A12 2.07469 -0.00002 0.00000 -0.00039 -0.00039 2.07430 A13 1.76415 0.00001 0.00000 0.00006 0.00006 1.76421 A14 1.59459 0.00003 0.00000 0.00055 0.00055 1.59514 A15 2.00176 0.00000 0.00000 -0.00009 -0.00009 2.00167 A16 1.80416 0.00000 0.00000 0.00027 0.00027 1.80442 A17 1.59530 0.00001 0.00000 -0.00006 -0.00006 1.59524 A18 1.76328 0.00003 0.00000 0.00074 0.00074 1.76402 A19 2.07431 -0.00001 0.00000 -0.00001 -0.00001 2.07430 A20 2.08842 0.00000 0.00000 -0.00031 -0.00031 2.08811 A21 2.00185 0.00000 0.00000 -0.00017 -0.00017 2.00168 A22 2.12355 0.00005 0.00000 0.00017 0.00017 2.12372 A23 2.05004 -0.00003 0.00000 -0.00008 -0.00008 2.04996 A24 2.04997 -0.00002 0.00000 0.00003 0.00003 2.05000 A25 1.80420 0.00000 0.00000 0.00009 0.00009 1.80428 A26 1.59484 -0.00001 0.00000 0.00009 0.00009 1.59493 A27 1.76406 0.00001 0.00000 0.00005 0.00005 1.76411 A28 2.07468 0.00000 0.00000 -0.00022 -0.00022 2.07446 A29 2.08802 0.00000 0.00000 0.00011 0.00011 2.08814 A30 2.00170 0.00000 0.00000 -0.00002 -0.00002 2.00168 D1 1.13179 -0.00003 0.00000 -0.00146 -0.00146 1.13033 D2 -1.63633 -0.00002 0.00000 -0.00180 -0.00180 -1.63813 D3 3.07236 0.00000 0.00000 -0.00049 -0.00049 3.07187 D4 0.30424 0.00001 0.00000 -0.00083 -0.00083 0.30341 D5 -0.59957 0.00000 0.00000 -0.00111 -0.00111 -0.60068 D6 2.91550 0.00000 0.00000 -0.00145 -0.00145 2.91405 D7 -0.00220 0.00001 0.00000 0.00216 0.00216 -0.00004 D8 -2.09907 0.00001 0.00000 0.00234 0.00234 -2.09673 D9 2.16833 0.00001 0.00000 0.00234 0.00234 2.17067 D10 -2.17281 0.00001 0.00000 0.00211 0.00211 -2.17070 D11 2.01350 0.00001 0.00000 0.00230 0.00230 2.01580 D12 -0.00228 0.00001 0.00000 0.00229 0.00229 0.00001 D13 2.09444 0.00000 0.00000 0.00223 0.00223 2.09668 D14 -0.00244 0.00001 0.00000 0.00242 0.00242 -0.00001 D15 -2.01822 0.00001 0.00000 0.00241 0.00241 -2.01580 D16 -1.12984 0.00002 0.00000 -0.00052 -0.00052 -1.13036 D17 -3.07165 0.00000 0.00000 -0.00068 -0.00068 -3.07232 D18 0.60076 0.00004 0.00000 0.00001 0.00001 0.60076 D19 1.63829 0.00001 0.00000 -0.00016 -0.00016 1.63812 D20 -0.30352 -0.00001 0.00000 -0.00032 -0.00032 -0.30384 D21 -2.91430 0.00004 0.00000 0.00036 0.00036 -2.91394 D22 -0.00217 0.00001 0.00000 0.00215 0.00215 -0.00002 D23 2.09444 0.00000 0.00000 0.00217 0.00217 2.09661 D24 -2.17279 0.00000 0.00000 0.00207 0.00207 -2.17072 D25 2.16836 0.00002 0.00000 0.00236 0.00236 2.17072 D26 -2.01821 0.00001 0.00000 0.00238 0.00238 -2.01583 D27 -0.00226 0.00001 0.00000 0.00228 0.00228 0.00003 D28 -2.09902 0.00002 0.00000 0.00240 0.00240 -2.09662 D29 -0.00240 0.00001 0.00000 0.00242 0.00242 0.00001 D30 2.01355 0.00001 0.00000 0.00232 0.00232 2.01587 D31 1.13186 -0.00002 0.00000 -0.00149 -0.00149 1.13037 D32 -1.63629 -0.00002 0.00000 -0.00184 -0.00184 -1.63812 D33 -0.59932 -0.00004 0.00000 -0.00157 -0.00157 -0.60089 D34 2.91573 -0.00003 0.00000 -0.00192 -0.00192 2.91381 D35 3.07264 0.00001 0.00000 -0.00052 -0.00052 3.07212 D36 0.30450 0.00002 0.00000 -0.00087 -0.00087 0.30363 D37 -1.12970 0.00002 0.00000 -0.00057 -0.00057 -1.13027 D38 0.60108 0.00001 0.00000 -0.00049 -0.00049 0.60059 D39 -3.07130 0.00001 0.00000 -0.00074 -0.00074 -3.07205 D40 1.63846 0.00001 0.00000 -0.00024 -0.00024 1.63821 D41 -2.91395 0.00000 0.00000 -0.00016 -0.00016 -2.91411 D42 -0.30315 0.00000 0.00000 -0.00042 -0.00042 -0.30356 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003759 0.001800 NO RMS Displacement 0.001393 0.001200 NO Predicted change in Energy=-3.210760D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.331296 4.991564 -0.074994 2 6 0 -5.083573 3.834897 -0.008332 3 6 0 -4.549356 2.647615 0.453630 4 6 0 -3.050236 2.180162 -1.000039 5 6 0 -3.136382 3.227698 -1.896519 6 6 0 -2.831952 4.524027 -1.528957 7 1 0 -4.759838 5.880193 -0.499284 8 1 0 -5.959319 3.775823 -0.631346 9 1 0 -3.763580 3.091124 -2.760544 10 1 0 -2.048692 4.689471 -0.812610 11 1 0 -2.971566 5.322538 -2.233392 12 1 0 -3.584454 5.168348 0.676668 13 1 0 -5.143990 1.753591 0.431754 14 1 0 -3.816075 2.679668 1.238019 15 1 0 -2.280248 2.200753 -0.251247 16 1 0 -3.355821 1.195976 -1.302258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381392 0.000000 3 C 2.412693 1.381461 0.000000 4 C 3.225028 2.802871 2.139866 0.000000 5 C 2.803033 2.779476 2.802889 1.381459 0.000000 6 C 2.140241 2.803034 3.225066 2.412697 1.381394 7 H 1.073933 2.128162 3.376671 4.106546 3.409340 8 H 2.106659 1.076368 2.106662 3.338388 3.141668 9 H 3.338585 3.141695 3.338422 2.106677 1.076368 10 H 2.417771 3.253868 3.467832 2.708293 2.120072 11 H 2.572371 3.409478 4.106668 3.376667 2.128146 12 H 1.074254 2.120065 2.708298 3.467851 3.253948 13 H 3.376645 2.128182 1.073940 2.572120 3.409447 14 H 2.708194 2.120022 1.074241 2.417627 3.253866 15 H 3.467923 3.253931 2.417724 1.074242 2.120024 16 H 4.106606 3.409292 2.571949 1.073937 2.128190 6 7 8 9 10 6 C 0.000000 7 H 2.572189 0.000000 8 H 3.338554 2.425813 0.000000 9 H 2.106644 3.726222 3.134257 0.000000 10 H 1.074253 2.977634 4.020026 3.047950 0.000000 11 H 1.073936 2.552651 3.726332 2.425775 1.808616 12 H 2.417890 1.808622 3.047952 4.020121 2.192222 13 H 4.106729 4.247734 2.425771 3.726297 4.443951 14 H 3.467898 3.761950 3.047881 4.020020 3.371651 15 H 2.708233 4.443891 4.020061 3.047885 2.561730 16 H 3.376649 4.955594 3.726116 2.425789 3.762027 11 12 13 14 15 11 H 0.000000 12 H 2.977894 0.000000 13 H 4.955785 3.762008 0.000000 14 H 4.443945 2.561697 1.808602 0.000000 15 H 3.761962 3.371736 2.977829 2.192268 0.000000 16 H 4.247727 4.443890 2.552504 2.977613 1.808607 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 1.069959 1.206474 -0.178379 2 6 0 1.389733 0.000192 0.413964 3 6 0 1.070101 -1.206219 -0.178355 4 6 0 -1.069766 -1.206488 -0.178385 5 6 0 -1.389743 -0.000178 0.413950 6 6 0 -1.070283 1.206210 -0.178353 7 1 0 1.275948 2.124031 0.340263 8 1 0 1.567104 0.000175 1.475617 9 1 0 -1.567154 -0.000238 1.475597 10 1 0 -1.096228 1.280766 -1.249702 11 1 0 -1.276703 2.123685 0.340268 12 1 0 1.095994 1.281022 -1.249726 13 1 0 1.276629 -2.123702 0.340217 14 1 0 1.096271 -1.280675 -1.249694 15 1 0 -1.095997 -1.280965 -1.249721 16 1 0 -1.275875 -2.124041 0.340224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351092 3.7586665 2.3802413 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 228.8332381176 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000001 0.000480 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802490 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 -0.000038827 0.000008373 0.000003682 2 6 -0.000010877 0.000042974 0.000030978 3 6 0.000035794 -0.000035852 -0.000025725 4 6 -0.000049401 -0.000021594 0.000042181 5 6 0.000042843 0.000028306 -0.000021451 6 6 0.000019797 -0.000013723 -0.000034862 7 1 -0.000002911 0.000000778 0.000004995 8 1 0.000007796 0.000004501 -0.000007635 9 1 -0.000007012 0.000005804 0.000007008 10 1 -0.000004812 -0.000004477 -0.000005927 11 1 -0.000005294 0.000001650 0.000006449 12 1 -0.000002319 -0.000004916 -0.000009618 13 1 0.000007029 0.000000138 -0.000003174 14 1 -0.000003823 -0.000004943 0.000012147 15 1 0.000003974 -0.000007258 0.000003229 16 1 0.000008043 0.000000240 -0.000002277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049401 RMS 0.000019523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041150 RMS 0.000009582 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 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14873 0.00299 0.01425 0.01625 0.01725 Eigenvalues --- 0.02063 0.03102 0.04131 0.05207 0.05326 Eigenvalues --- 0.06296 0.06467 0.06553 0.06678 0.07297 Eigenvalues --- 0.07581 0.07873 0.08190 0.08287 0.08703 Eigenvalues --- 0.09514 0.10064 0.10496 0.14979 0.14986 Eigenvalues --- 0.15915 0.19262 0.21996 0.36024 0.36029 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36102 Eigenvalues --- 0.36256 0.36367 0.36694 0.39346 0.39764 Eigenvalues --- 0.41582 0.515501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.60531 -0.56322 -0.18103 -0.18042 0.17434 R13 D20 A10 A16 A1 1 0.17365 0.10501 -0.10044 -0.09927 0.09866 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.17434 -0.00006 -0.14873 2 R2 -0.57955 -0.56322 0.00000 0.00299 3 R3 0.00418 -0.00135 0.00000 0.01425 4 R4 0.00346 -0.00144 -0.00001 0.01625 5 R5 -0.06459 -0.18103 0.00001 0.01725 6 R6 0.00000 0.01966 0.00000 0.02063 7 R7 0.57946 0.60531 0.00000 0.03102 8 R8 -0.00418 -0.00497 0.00000 0.04131 9 R9 -0.00346 -0.00524 0.00000 0.05207 10 R10 -0.06461 -0.18042 0.00001 0.05326 11 R11 -0.00346 -0.00555 0.00000 0.06296 12 R12 -0.00418 -0.00469 0.00000 0.06467 13 R13 0.06458 0.17365 0.00002 0.06553 14 R14 0.00000 0.01967 0.00001 0.06678 15 R15 0.00346 -0.00113 0.00000 0.07297 16 R16 0.00417 -0.00163 -0.00002 0.07581 17 A1 0.10829 0.09866 0.00000 0.07873 18 A2 -0.04603 -0.05761 0.00000 0.08190 19 A3 -0.02044 -0.00322 0.00001 0.08287 20 A4 0.04606 -0.05194 0.00000 0.08703 21 A5 0.00889 0.07515 0.00000 0.09514 22 A6 -0.01830 0.00035 0.00001 0.10064 23 A7 -0.00004 -0.04622 0.00001 0.10496 24 A8 -0.00991 0.01975 0.00001 0.14979 25 A9 0.00989 0.02977 0.00001 0.14986 26 A10 -0.10813 -0.10044 0.00000 0.15915 27 A11 0.04607 0.05098 0.00001 0.19262 28 A12 0.02044 0.00851 0.00002 0.21996 29 A13 -0.04612 -0.01626 0.00001 0.36024 30 A14 -0.00896 -0.02396 0.00000 0.36029 31 A15 0.01832 0.01269 0.00000 0.36030 32 A16 -0.10822 -0.09927 0.00000 0.36055 33 A17 -0.00896 -0.02921 0.00000 0.36058 34 A18 -0.04607 -0.00820 0.00000 0.36058 35 A19 0.02048 0.01108 -0.00001 0.36102 36 A20 0.04605 0.04729 0.00000 0.36256 37 A21 0.01832 0.01178 0.00000 0.36367 38 A22 0.00003 -0.04631 -0.00001 0.36694 39 A23 0.00990 0.02782 0.00000 0.39346 40 A24 -0.00990 0.02159 0.00003 0.39764 41 A25 0.10819 0.09710 0.00000 0.41582 42 A26 0.00889 0.08056 0.00003 0.51550 43 A27 0.04610 -0.05987 0.000001000.00000 44 A28 -0.02041 -0.00567 0.000001000.00000 45 A29 -0.04605 -0.05403 0.000001000.00000 46 A30 -0.01830 0.00131 0.000001000.00000 47 D1 0.05448 0.07848 0.000001000.00000 48 D2 0.05263 0.06163 0.000001000.00000 49 D3 0.16604 0.05570 0.000001000.00000 50 D4 0.16418 0.03886 0.000001000.00000 51 D5 -0.01395 -0.06864 0.000001000.00000 52 D6 -0.01580 -0.08549 0.000001000.00000 53 D7 0.00000 -0.00151 0.000001000.00000 54 D8 0.00073 -0.03499 0.000001000.00000 55 D9 0.01193 -0.04754 0.000001000.00000 56 D10 -0.01194 0.04453 0.000001000.00000 57 D11 -0.01121 0.01104 0.000001000.00000 58 D12 -0.00001 -0.00151 0.000001000.00000 59 D13 -0.00073 0.03326 0.000001000.00000 60 D14 0.00000 -0.00023 0.000001000.00000 61 D15 0.01120 -0.01278 0.000001000.00000 62 D16 0.05474 0.02363 0.000001000.00000 63 D17 0.16624 0.09020 0.000001000.00000 64 D18 -0.01365 -0.06195 0.000001000.00000 65 D19 0.05257 0.03844 0.000001000.00000 66 D20 0.16407 0.10501 0.000001000.00000 67 D21 -0.01583 -0.04714 0.000001000.00000 68 D22 0.00000 -0.00183 0.000001000.00000 69 D23 0.00072 -0.01526 0.000001000.00000 70 D24 0.01193 -0.01084 0.000001000.00000 71 D25 -0.01192 0.00735 0.000001000.00000 72 D26 -0.01119 -0.00608 0.000001000.00000 73 D27 0.00001 -0.00166 0.000001000.00000 74 D28 -0.00072 0.01293 0.000001000.00000 75 D29 0.00000 -0.00050 0.000001000.00000 76 D30 0.01120 0.00393 0.000001000.00000 77 D31 -0.05461 -0.02077 0.000001000.00000 78 D32 -0.05269 -0.03537 0.000001000.00000 79 D33 0.01384 0.06951 0.000001000.00000 80 D34 0.01576 0.05491 0.000001000.00000 81 D35 -0.16613 -0.07823 0.000001000.00000 82 D36 -0.16421 -0.09283 0.000001000.00000 83 D37 -0.05461 -0.07671 0.000001000.00000 84 D38 0.01377 0.07509 0.000001000.00000 85 D39 -0.16615 -0.04468 0.000001000.00000 86 D40 -0.05251 -0.06084 0.000001000.00000 87 D41 0.01587 0.09096 0.000001000.00000 88 D42 -0.16405 -0.02881 0.000001000.00000 RFO step: Lambda0=2.759622025D-08 Lambda=-3.27694831D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007821 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 -0.00001 0.00000 0.00009 0.00009 2.61054 R2 4.04447 0.00004 0.00000 -0.00036 -0.00036 4.04411 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R5 2.61058 0.00004 0.00000 0.00001 0.00001 2.61059 R6 2.03404 0.00000 0.00000 0.00001 0.00001 2.03405 R7 4.04376 -0.00002 0.00000 0.00016 0.00016 4.04392 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R10 2.61058 0.00004 0.00000 0.00001 0.00001 2.61059 R11 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R13 2.61046 -0.00001 0.00000 0.00009 0.00009 2.61054 R14 2.03404 0.00000 0.00000 0.00001 0.00001 2.03405 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80429 -0.00001 0.00000 0.00011 0.00011 1.80440 A2 2.08817 0.00000 0.00000 -0.00007 -0.00007 2.08810 A3 2.07445 0.00000 0.00000 -0.00004 -0.00004 2.07441 A4 1.76390 0.00001 0.00000 0.00011 0.00011 1.76401 A5 1.59505 -0.00001 0.00000 0.00006 0.00006 1.59511 A6 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00166 A7 2.12371 0.00002 0.00000 0.00004 0.00004 2.12375 A8 2.05003 -0.00002 0.00000 -0.00011 -0.00011 2.04992 A9 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04992 A10 1.80440 0.00001 0.00000 0.00001 0.00001 1.80442 A11 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A12 2.07430 0.00000 0.00000 0.00006 0.00006 2.07436 A13 1.76421 -0.00001 0.00000 -0.00010 -0.00010 1.76410 A14 1.59514 0.00000 0.00000 0.00002 0.00002 1.59515 A15 2.00167 0.00000 0.00000 -0.00003 -0.00003 2.00165 A16 1.80442 0.00000 0.00000 0.00001 0.00001 1.80444 A17 1.59524 0.00000 0.00000 -0.00007 -0.00007 1.59517 A18 1.76402 0.00001 0.00000 0.00004 0.00004 1.76405 A19 2.07430 0.00000 0.00000 0.00007 0.00007 2.07437 A20 2.08811 0.00000 0.00000 -0.00002 -0.00002 2.08809 A21 2.00168 0.00000 0.00000 -0.00004 -0.00004 2.00165 A22 2.12372 0.00002 0.00000 0.00004 0.00004 2.12375 A23 2.04996 -0.00001 0.00000 -0.00004 -0.00004 2.04992 A24 2.05000 -0.00001 0.00000 -0.00008 -0.00008 2.04992 A25 1.80428 0.00000 0.00000 0.00011 0.00011 1.80439 A26 1.59493 0.00000 0.00000 0.00015 0.00015 1.59508 A27 1.76411 0.00000 0.00000 -0.00003 -0.00003 1.76407 A28 2.07446 0.00000 0.00000 -0.00006 -0.00006 2.07440 A29 2.08814 0.00000 0.00000 -0.00003 -0.00003 2.08811 A30 2.00168 0.00000 0.00000 -0.00002 -0.00002 2.00166 D1 1.13033 -0.00001 0.00000 -0.00015 -0.00015 1.13018 D2 -1.63813 0.00000 0.00000 0.00011 0.00011 -1.63802 D3 3.07187 0.00000 0.00000 0.00003 0.00003 3.07190 D4 0.30341 0.00000 0.00000 0.00030 0.00030 0.30370 D5 -0.60068 0.00000 0.00000 -0.00027 -0.00027 -0.60095 D6 2.91405 0.00001 0.00000 -0.00001 -0.00001 2.91403 D7 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D8 -2.09673 0.00000 0.00000 0.00004 0.00004 -2.09669 D9 2.17067 0.00000 0.00000 0.00003 0.00003 2.17070 D10 -2.17070 0.00000 0.00000 0.00002 0.00002 -2.17068 D11 2.01580 0.00000 0.00000 0.00002 0.00002 2.01582 D12 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D13 2.09668 0.00000 0.00000 0.00003 0.00003 2.09671 D14 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D15 -2.01580 0.00000 0.00000 0.00003 0.00003 -2.01578 D16 -1.13036 0.00000 0.00000 0.00017 0.00017 -1.13019 D17 -3.07232 0.00001 0.00000 0.00028 0.00028 -3.07204 D18 0.60076 0.00001 0.00000 0.00021 0.00021 0.60098 D19 1.63812 -0.00001 0.00000 -0.00011 -0.00011 1.63801 D20 -0.30384 0.00000 0.00000 0.00000 0.00000 -0.30384 D21 -2.91394 0.00000 0.00000 -0.00007 -0.00007 -2.91401 D22 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D23 2.09661 0.00000 0.00000 0.00008 0.00008 2.09669 D24 -2.17072 0.00000 0.00000 0.00003 0.00003 -2.17069 D25 2.17072 0.00000 0.00000 0.00000 0.00000 2.17072 D26 -2.01583 0.00000 0.00000 0.00005 0.00005 -2.01578 D27 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D28 -2.09662 0.00000 0.00000 -0.00004 -0.00004 -2.09666 D29 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D30 2.01587 0.00000 0.00000 -0.00004 -0.00004 2.01583 D31 1.13037 -0.00001 0.00000 -0.00018 -0.00018 1.13018 D32 -1.63812 0.00000 0.00000 0.00010 0.00010 -1.63802 D33 -0.60089 -0.00001 0.00000 -0.00014 -0.00014 -0.60102 D34 2.91381 0.00000 0.00000 0.00015 0.00015 2.91396 D35 3.07212 0.00000 0.00000 -0.00014 -0.00014 3.07198 D36 0.30363 0.00001 0.00000 0.00015 0.00015 0.30378 D37 -1.13027 0.00001 0.00000 0.00010 0.00010 -1.13016 D38 0.60059 0.00001 0.00000 0.00033 0.00033 0.60092 D39 -3.07205 0.00001 0.00000 0.00009 0.00009 -3.07196 D40 1.63821 0.00000 0.00000 -0.00017 -0.00017 1.63804 D41 -2.91411 0.00000 0.00000 0.00005 0.00005 -2.91407 D42 -0.30356 0.00000 0.00000 -0.00019 -0.00019 -0.30375 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000281 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.586424D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1402 3.2259 1.5529 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5529 3.2259 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.378 64.1117 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6434 121.8684 112.7407 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8573 121.8247 112.8497 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0642 98.0911 111.1986 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3899 108.8383 112.3148 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6889 116.3065 107.7122 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6798 124.8139 124.8114 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.458 119.6772 115.5069 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4526 115.5013 119.6734 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3847 100.0 64.1284 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6388 112.7412 121.8678 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8485 112.8505 121.8255 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0817 111.1983 98.0835 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3947 112.3133 108.8409 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6874 107.7127 116.3063 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3858 100.0 64.1117 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4005 112.3148 108.8383 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0707 111.1986 98.0911 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8487 112.8497 121.8247 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.64 112.7407 121.8684 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.688 107.7122 116.3065 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6802 124.8114 124.8139 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4542 115.5069 119.6772 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4564 119.6734 115.5013 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3779 64.1284 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3828 108.8409 112.3133 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0759 98.0835 111.1983 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8578 121.8255 112.8505 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6413 121.8678 112.7412 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.688 116.3063 107.7127 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7631 95.8771 114.6443 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8582 -83.0715 -64.3023 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0052 179.1293 -127.1892 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3839 0.1806 53.8643 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4162 -1.0854 -4.873 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9625 179.966 176.1804 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0023 0.0034 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1337 -116.9826 -119.9074 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.37 121.5897 119.3016 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3719 -121.582 -119.3013 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4967 121.432 120.7913 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0004 0.0042 0.0004 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1306 116.9873 119.9071 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0007 0.0013 -0.0003 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4971 -121.4264 -120.7912 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7648 -114.6756 -95.8619 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0313 127.1581 -179.1159 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4213 4.8403 1.113 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8576 64.3124 83.0438 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4089 -53.854 -0.2102 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9563 -176.1717 -179.9813 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0013 0.0 0.0034 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.127 119.9071 116.9873 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3731 -119.3013 -121.582 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3733 119.3016 121.5897 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4983 -120.7912 -121.4264 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0015 0.0004 0.0042 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1276 -119.9074 -116.9826 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0008 -0.0003 0.0013 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5006 120.7913 121.432 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7653 114.6443 95.8771 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8575 -64.3023 -83.0715 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4284 -4.873 -1.0854 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9488 176.1804 179.966 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0195 -127.1892 179.1293 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3967 53.8643 0.1806 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7596 -95.8619 -114.6756 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4113 1.113 4.8403 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0153 -179.1159 127.1581 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8627 83.0438 64.3124 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9664 -179.9813 -176.1717 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3929 -0.2102 -53.854 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.331296 4.991564 -0.074994 2 6 0 -5.083573 3.834897 -0.008332 3 6 0 -4.549356 2.647615 0.453630 4 6 0 -3.050236 2.180162 -1.000039 5 6 0 -3.136382 3.227698 -1.896519 6 6 0 -2.831952 4.524027 -1.528957 7 1 0 -4.759838 5.880193 -0.499284 8 1 0 -5.959319 3.775823 -0.631346 9 1 0 -3.763580 3.091124 -2.760544 10 1 0 -2.048692 4.689471 -0.812610 11 1 0 -2.971566 5.322538 -2.233392 12 1 0 -3.584454 5.168348 0.676668 13 1 0 -5.143990 1.753591 0.431754 14 1 0 -3.816075 2.679668 1.238019 15 1 0 -2.280248 2.200753 -0.251247 16 1 0 -3.355821 1.195976 -1.302258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381392 0.000000 3 C 2.412693 1.381461 0.000000 4 C 3.225028 2.802871 2.139866 0.000000 5 C 2.803033 2.779476 2.802889 1.381459 0.000000 6 C 2.140241 2.803034 3.225066 2.412697 1.381394 7 H 1.073933 2.128162 3.376671 4.106546 3.409340 8 H 2.106659 1.076368 2.106662 3.338388 3.141668 9 H 3.338585 3.141695 3.338422 2.106677 1.076368 10 H 2.417771 3.253868 3.467832 2.708293 2.120072 11 H 2.572371 3.409478 4.106668 3.376667 2.128146 12 H 1.074254 2.120065 2.708298 3.467851 3.253948 13 H 3.376645 2.128182 1.073940 2.572120 3.409447 14 H 2.708194 2.120022 1.074241 2.417627 3.253866 15 H 3.467923 3.253931 2.417724 1.074242 2.120024 16 H 4.106606 3.409292 2.571949 1.073937 2.128190 6 7 8 9 10 6 C 0.000000 7 H 2.572189 0.000000 8 H 3.338554 2.425813 0.000000 9 H 2.106644 3.726222 3.134257 0.000000 10 H 1.074253 2.977634 4.020026 3.047950 0.000000 11 H 1.073936 2.552651 3.726332 2.425775 1.808616 12 H 2.417890 1.808622 3.047952 4.020121 2.192222 13 H 4.106729 4.247734 2.425771 3.726297 4.443951 14 H 3.467898 3.761950 3.047881 4.020020 3.371651 15 H 2.708233 4.443891 4.020061 3.047885 2.561730 16 H 3.376649 4.955594 3.726116 2.425789 3.762027 11 12 13 14 15 11 H 0.000000 12 H 2.977894 0.000000 13 H 4.955785 3.762008 0.000000 14 H 4.443945 2.561697 1.808602 0.000000 15 H 3.761962 3.371736 2.977829 2.192268 0.000000 16 H 4.247727 4.443890 2.552504 2.977613 1.808607 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 1.069959 1.206474 -0.178379 2 6 0 1.389733 0.000192 0.413964 3 6 0 1.070101 -1.206219 -0.178355 4 6 0 -1.069766 -1.206488 -0.178385 5 6 0 -1.389743 -0.000178 0.413950 6 6 0 -1.070283 1.206210 -0.178353 7 1 0 1.275948 2.124031 0.340263 8 1 0 1.567104 0.000175 1.475617 9 1 0 -1.567154 -0.000238 1.475597 10 1 0 -1.096228 1.280766 -1.249702 11 1 0 -1.276703 2.123685 0.340268 12 1 0 1.095994 1.281022 -1.249726 13 1 0 1.276629 -2.123702 0.340217 14 1 0 1.096271 -1.280675 -1.249694 15 1 0 -1.095997 -1.280965 -1.249721 16 1 0 -1.275875 -2.124041 0.340224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351092 3.7586665 2.3802413 ********************************************************************** 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 -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03910 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52289 -0.50444 -0.48521 Alpha occ. eigenvalues -- -0.47663 -0.31346 -0.29214 Alpha virt. eigenvalues -- 0.14565 0.17066 0.26439 0.28740 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35700 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43028 0.48107 0.53554 Alpha virt. eigenvalues -- 0.59316 0.63305 0.84106 0.87175 0.96817 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00489 1.01014 1.07037 Alpha virt. eigenvalues -- 1.08306 1.09473 1.12983 1.16180 1.18651 Alpha virt. eigenvalues -- 1.25692 1.25786 1.31746 1.32586 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37362 1.40832 1.41338 Alpha virt. eigenvalues -- 1.43861 1.46683 1.47397 1.61229 1.78598 Alpha virt. eigenvalues -- 1.84862 1.86656 1.97389 2.11073 2.63462 Alpha virt. eigenvalues -- 2.69579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342079 0.439335 -0.105827 -0.020012 -0.032981 0.081042 2 C 0.439335 5.282029 0.439115 -0.033006 -0.086046 -0.032979 3 C -0.105827 0.439115 5.342147 0.081297 -0.033003 -0.020007 4 C -0.020012 -0.033006 0.081297 5.342145 0.439120 -0.105826 5 C -0.032981 -0.086046 -0.033003 0.439120 5.282030 0.439330 6 C 0.081042 -0.032979 -0.020007 -0.105826 0.439330 5.342076 7 H 0.392462 -0.044229 0.003247 0.000120 0.000417 -0.009481 8 H -0.043452 0.407756 -0.043461 0.000474 -0.000293 0.000474 9 H 0.000473 -0.000293 0.000475 -0.043458 0.407757 -0.043456 10 H -0.016276 -0.000076 0.000332 0.000910 -0.054307 0.395201 11 H -0.009478 0.000417 0.000120 0.003247 -0.044232 0.392464 12 H 0.395204 -0.054308 0.000909 0.000332 -0.000076 -0.016271 13 H 0.003247 -0.044227 0.392460 -0.009497 0.000417 0.000120 14 H 0.000911 -0.054314 0.395192 -0.016291 -0.000074 0.000333 15 H 0.000332 -0.000074 -0.016287 0.395195 -0.054314 0.000910 16 H 0.000120 0.000417 -0.009500 0.392458 -0.044225 0.003247 7 8 9 10 11 12 1 C 0.392462 -0.043452 0.000473 -0.016276 -0.009478 0.395204 2 C -0.044229 0.407756 -0.000293 -0.000076 0.000417 -0.054308 3 C 0.003247 -0.043461 0.000475 0.000332 0.000120 0.000909 4 C 0.000120 0.000474 -0.043458 0.000910 0.003247 0.000332 5 C 0.000417 -0.000293 0.407757 -0.054307 -0.044232 -0.000076 6 C -0.009481 0.000474 -0.043456 0.395201 0.392464 -0.016271 7 H 0.468322 -0.002369 -0.000007 0.000226 -0.000081 -0.023483 8 H -0.002369 0.469709 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469710 0.002373 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477418 -0.023484 -0.001574 11 H -0.000081 -0.000007 -0.002369 -0.023484 0.468331 0.000226 12 H -0.023483 0.002373 -0.000006 -0.001574 0.000226 0.477414 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000911 0.000332 0.000120 2 C -0.044227 -0.054314 -0.000074 0.000417 3 C 0.392460 0.395192 -0.016287 -0.009500 4 C -0.009497 -0.016291 0.395195 0.392458 5 C 0.000417 -0.000074 -0.054314 -0.044225 6 C 0.000120 0.000333 0.000910 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468340 -0.023480 0.000226 -0.000081 14 H -0.023480 0.477434 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477428 -0.023480 16 H -0.000081 0.000226 -0.023480 0.468335 Mulliken charges: 1 1 C -0.427180 2 C -0.219516 3 C -0.427209 4 C -0.427209 5 C -0.219520 6 C -0.427178 7 H 0.214949 8 H 0.208768 9 H 0.208768 10 H 0.217620 11 H 0.214939 12 H 0.217619 13 H 0.214941 14 H 0.217629 15 H 0.217629 16 H 0.214950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005387 2 C -0.010748 3 C 0.005362 4 C 0.005370 5 C -0.010752 6 C 0.005381 Electronic spatial extent (au): = 587.7905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8221 YY= -35.7156 ZZ= -36.1427 XY= -0.0017 XZ= -0.0001 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9286 YY= 3.1778 ZZ= 2.7508 XY= -0.0017 XZ= -0.0001 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0024 ZZZ= -1.4127 XYY= 0.0001 XXY= -0.0019 XXZ= 2.2496 XZZ= 0.0000 YZZ= 0.0006 YYZ= 1.4209 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1780 YYYY= -307.7571 ZZZZ= -89.1425 XXXY= -0.0121 XXXZ= -0.0007 YYYX= -0.0059 YYYZ= -0.0013 ZZZX= -0.0001 ZZZY= -0.0014 XXYY= -116.4691 XXZZ= -75.9968 YYZZ= -68.2306 XXYZ= -0.0004 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 2.288332381176D+02 E-N=-9.960122807689D+02 KE= 2.312137362370D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RHF|3-21G|C6H10|MM5713|19-Jan-2016| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-4.3312959075,4.9915636476,-0.0749938471|C ,-5.0835725548,3.8348965972,-0.0083323008|C,-4.5493559332,2.6476151803 ,0.4536301035|C,-3.0502360181,2.1801617736,-1.0000392836|C,-3.13638220 18,3.2276979027,-1.8965185307|C,-2.8319516472,4.5240273664,-1.52895726 74|H,-4.7598376171,5.8801926595,-0.4992836537|H,-5.959319401,3.7758233 011,-0.6313462201|H,-3.7635798244,3.0911241196,-2.7605438256|H,-2.0486 922638,4.6894706302,-0.8126101037|H,-2.971565722,5.322538299,-2.233391 6519|H,-3.5844537785,5.1683482007,0.6766679587|H,-5.1439904324,1.75359 14414,0.4317535202|H,-3.8160750157,2.6796681062,1.2380190447|H,-2.2802 47613,2.2007528345,-0.2512472249|H,-3.3558210897,1.19597584,-1.3022575 375||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028025|RMSD=3.907e-00 9|RMSF=1.952e-005|Dipole=0.0440921,0.0057576,0.0436243|Quadrupole=-1.1 192034,2.0367888,-0.9175854,1.0160003,3.064623,-1.0251474|PG=C01 [X(C6 H10)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 15:24:50 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.3312959075,4.9915636476,-0.0749938471 C,0,-5.0835725548,3.8348965972,-0.0083323008 C,0,-4.5493559332,2.6476151803,0.4536301035 C,0,-3.0502360181,2.1801617736,-1.0000392836 C,0,-3.1363822018,3.2276979027,-1.8965185307 C,0,-2.8319516472,4.5240273664,-1.5289572674 H,0,-4.7598376171,5.8801926595,-0.4992836537 H,0,-5.959319401,3.7758233011,-0.6313462201 H,0,-3.7635798244,3.0911241196,-2.7605438256 H,0,-2.0486922638,4.6894706302,-0.8126101037 H,0,-2.971565722,5.322538299,-2.2333916519 H,0,-3.5844537785,5.1683482007,0.6766679587 H,0,-5.1439904324,1.7535914414,0.4317535202 H,0,-3.8160750157,2.6796681062,1.2380190447 H,0,-2.280247613,2.2007528345,-0.2512472249 H,0,-3.3558210897,1.19597584,-1.3022575375 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) 2.1402 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.378 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6434 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8573 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0642 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3899 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6889 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6798 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.458 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4526 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3847 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6388 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8485 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0817 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3947 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6874 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3858 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4005 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0707 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8487 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.64 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.688 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6802 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4542 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4564 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3779 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3828 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0759 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8578 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6413 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.688 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7631 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8582 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0052 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3839 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4162 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9625 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0023 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1337 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.37 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3719 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4967 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0004 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1306 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0007 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4971 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7648 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0313 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4213 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8576 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4089 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9563 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0013 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.127 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3731 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3733 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4983 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0015 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1276 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0008 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5006 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7653 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8575 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4284 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9488 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0195 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3967 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7596 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4113 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0153 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8627 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9664 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 -4.331296 4.991564 -0.074994 2 6 0 -5.083573 3.834897 -0.008332 3 6 0 -4.549356 2.647615 0.453630 4 6 0 -3.050236 2.180162 -1.000039 5 6 0 -3.136382 3.227698 -1.896519 6 6 0 -2.831952 4.524027 -1.528957 7 1 0 -4.759838 5.880193 -0.499284 8 1 0 -5.959319 3.775823 -0.631346 9 1 0 -3.763580 3.091124 -2.760544 10 1 0 -2.048692 4.689471 -0.812610 11 1 0 -2.971566 5.322538 -2.233392 12 1 0 -3.584454 5.168348 0.676668 13 1 0 -5.143990 1.753591 0.431754 14 1 0 -3.816075 2.679668 1.238019 15 1 0 -2.280248 2.200753 -0.251247 16 1 0 -3.355821 1.195976 -1.302258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381392 0.000000 3 C 2.412693 1.381461 0.000000 4 C 3.225028 2.802871 2.139866 0.000000 5 C 2.803033 2.779476 2.802889 1.381459 0.000000 6 C 2.140241 2.803034 3.225066 2.412697 1.381394 7 H 1.073933 2.128162 3.376671 4.106546 3.409340 8 H 2.106659 1.076368 2.106662 3.338388 3.141668 9 H 3.338585 3.141695 3.338422 2.106677 1.076368 10 H 2.417771 3.253868 3.467832 2.708293 2.120072 11 H 2.572371 3.409478 4.106668 3.376667 2.128146 12 H 1.074254 2.120065 2.708298 3.467851 3.253948 13 H 3.376645 2.128182 1.073940 2.572120 3.409447 14 H 2.708194 2.120022 1.074241 2.417627 3.253866 15 H 3.467923 3.253931 2.417724 1.074242 2.120024 16 H 4.106606 3.409292 2.571949 1.073937 2.128190 6 7 8 9 10 6 C 0.000000 7 H 2.572189 0.000000 8 H 3.338554 2.425813 0.000000 9 H 2.106644 3.726222 3.134257 0.000000 10 H 1.074253 2.977634 4.020026 3.047950 0.000000 11 H 1.073936 2.552651 3.726332 2.425775 1.808616 12 H 2.417890 1.808622 3.047952 4.020121 2.192222 13 H 4.106729 4.247734 2.425771 3.726297 4.443951 14 H 3.467898 3.761950 3.047881 4.020020 3.371651 15 H 2.708233 4.443891 4.020061 3.047885 2.561730 16 H 3.376649 4.955594 3.726116 2.425789 3.762027 11 12 13 14 15 11 H 0.000000 12 H 2.977894 0.000000 13 H 4.955785 3.762008 0.000000 14 H 4.443945 2.561697 1.808602 0.000000 15 H 3.761962 3.371736 2.977829 2.192268 0.000000 16 H 4.247727 4.443890 2.552504 2.977613 1.808607 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 1.069959 1.206474 -0.178379 2 6 0 1.389733 0.000192 0.413964 3 6 0 1.070101 -1.206219 -0.178355 4 6 0 -1.069766 -1.206488 -0.178385 5 6 0 -1.389743 -0.000178 0.413950 6 6 0 -1.070283 1.206210 -0.178353 7 1 0 1.275948 2.124031 0.340263 8 1 0 1.567104 0.000175 1.475617 9 1 0 -1.567154 -0.000238 1.475597 10 1 0 -1.096228 1.280766 -1.249702 11 1 0 -1.276703 2.123685 0.340268 12 1 0 1.095994 1.281022 -1.249726 13 1 0 1.276629 -2.123702 0.340217 14 1 0 1.096271 -1.280675 -1.249694 15 1 0 -1.095997 -1.280965 -1.249721 16 1 0 -1.275875 -2.124041 0.340224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351092 3.7586665 2.3802413 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 228.8332381176 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_e_pt2.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) = -231.602802490 A.U. after 1 cycles NFock= 1 Conv=0.97D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-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= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-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= 6.03D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.33D-12 3.36D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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= 3.61D-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 -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03910 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52289 -0.50444 -0.48521 Alpha occ. eigenvalues -- -0.47663 -0.31346 -0.29214 Alpha virt. eigenvalues -- 0.14565 0.17066 0.26439 0.28740 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35700 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43028 0.48107 0.53554 Alpha virt. eigenvalues -- 0.59316 0.63305 0.84106 0.87175 0.96817 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00489 1.01014 1.07037 Alpha virt. eigenvalues -- 1.08306 1.09473 1.12983 1.16180 1.18651 Alpha virt. eigenvalues -- 1.25692 1.25786 1.31746 1.32586 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37362 1.40832 1.41338 Alpha virt. eigenvalues -- 1.43861 1.46683 1.47397 1.61229 1.78598 Alpha virt. eigenvalues -- 1.84862 1.86656 1.97389 2.11073 2.63462 Alpha virt. eigenvalues -- 2.69579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342079 0.439335 -0.105827 -0.020012 -0.032981 0.081042 2 C 0.439335 5.282029 0.439115 -0.033006 -0.086046 -0.032979 3 C -0.105827 0.439115 5.342147 0.081297 -0.033003 -0.020007 4 C -0.020012 -0.033006 0.081297 5.342145 0.439120 -0.105826 5 C -0.032981 -0.086046 -0.033003 0.439120 5.282030 0.439330 6 C 0.081042 -0.032979 -0.020007 -0.105826 0.439330 5.342076 7 H 0.392462 -0.044229 0.003247 0.000120 0.000417 -0.009481 8 H -0.043452 0.407756 -0.043461 0.000474 -0.000293 0.000474 9 H 0.000473 -0.000293 0.000475 -0.043458 0.407757 -0.043456 10 H -0.016276 -0.000076 0.000332 0.000910 -0.054307 0.395201 11 H -0.009478 0.000417 0.000120 0.003247 -0.044232 0.392464 12 H 0.395204 -0.054308 0.000909 0.000332 -0.000076 -0.016271 13 H 0.003247 -0.044227 0.392460 -0.009497 0.000417 0.000120 14 H 0.000911 -0.054314 0.395192 -0.016291 -0.000074 0.000333 15 H 0.000332 -0.000074 -0.016287 0.395195 -0.054314 0.000910 16 H 0.000120 0.000417 -0.009500 0.392458 -0.044225 0.003247 7 8 9 10 11 12 1 C 0.392462 -0.043452 0.000473 -0.016276 -0.009478 0.395204 2 C -0.044229 0.407756 -0.000293 -0.000076 0.000417 -0.054308 3 C 0.003247 -0.043461 0.000475 0.000332 0.000120 0.000909 4 C 0.000120 0.000474 -0.043458 0.000910 0.003247 0.000332 5 C 0.000417 -0.000293 0.407757 -0.054307 -0.044232 -0.000076 6 C -0.009481 0.000474 -0.043456 0.395201 0.392464 -0.016271 7 H 0.468322 -0.002369 -0.000007 0.000226 -0.000081 -0.023483 8 H -0.002369 0.469709 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469710 0.002373 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477418 -0.023484 -0.001574 11 H -0.000081 -0.000007 -0.002369 -0.023484 0.468331 0.000226 12 H -0.023483 0.002373 -0.000006 -0.001574 0.000226 0.477414 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000911 0.000332 0.000120 2 C -0.044227 -0.054314 -0.000074 0.000417 3 C 0.392460 0.395192 -0.016287 -0.009500 4 C -0.009497 -0.016291 0.395195 0.392458 5 C 0.000417 -0.000074 -0.054314 -0.044225 6 C 0.000120 0.000333 0.000910 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468340 -0.023480 0.000226 -0.000081 14 H -0.023480 0.477434 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477428 -0.023480 16 H -0.000081 0.000226 -0.023480 0.468335 Mulliken charges: 1 1 C -0.427180 2 C -0.219516 3 C -0.427209 4 C -0.427209 5 C -0.219520 6 C -0.427178 7 H 0.214949 8 H 0.208768 9 H 0.208768 10 H 0.217620 11 H 0.214939 12 H 0.217619 13 H 0.214941 14 H 0.217629 15 H 0.217629 16 H 0.214950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005387 2 C -0.010748 3 C 0.005362 4 C 0.005370 5 C -0.010752 6 C 0.005381 APT charges: 1 1 C 0.064300 2 C -0.168864 3 C 0.064436 4 C 0.064397 5 C -0.168864 6 C 0.064345 7 H 0.004966 8 H 0.022901 9 H 0.022901 10 H 0.003707 11 H 0.004947 12 H 0.003707 13 H 0.004890 14 H 0.003662 15 H 0.003663 16 H 0.004905 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072974 2 C -0.145963 3 C 0.072988 4 C 0.072965 5 C -0.145964 6 C 0.072999 Electronic spatial extent (au): = 587.7905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8221 YY= -35.7156 ZZ= -36.1427 XY= -0.0017 XZ= -0.0001 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9286 YY= 3.1778 ZZ= 2.7508 XY= -0.0017 XZ= -0.0001 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0024 ZZZ= -1.4127 XYY= 0.0001 XXY= -0.0019 XXZ= 2.2496 XZZ= 0.0000 YZZ= 0.0006 YYZ= 1.4209 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1780 YYYY= -307.7571 ZZZZ= -89.1425 XXXY= -0.0121 XXXZ= -0.0007 YYYX= -0.0059 YYYZ= -0.0013 ZZZX= -0.0001 ZZZY= -0.0014 XXYY= -116.4691 XXZZ= -75.9968 YYZZ= -68.2306 XXYZ= -0.0004 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 2.288332381176D+02 E-N=-9.960122812857D+02 KE= 2.312137364103D+02 Exact polarizability: 63.748 -0.003 74.237 0.000 -0.005 50.334 Approx polarizability: 59.555 -0.003 74.159 0.000 -0.007 47.595 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 --- -839.9721 -3.4499 -2.3258 -0.0008 -0.0006 -0.0002 Low frequencies --- 2.0330 155.2832 381.9937 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2442389 1.1571661 0.3270224 Diagonal vibrational hyperpolarizability: 0.0001605 -0.0485617 0.5300766 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 -- -839.9721 155.2832 381.9937 Red. masses -- 8.4534 2.2250 5.3922 Frc consts -- 3.5141 0.0316 0.4636 IR Inten -- 1.6148 0.0000 0.0608 Raman Activ -- 27.0168 0.1943 42.1404 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 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 -- 395.2014 441.8490 459.2741 Red. masses -- 4.5462 2.1411 2.1543 Frc consts -- 0.4183 0.2463 0.2677 IR Inten -- 0.0000 12.1974 0.0036 Raman Activ -- 21.0869 18.1925 1.7937 Depolar (P) -- 0.7500 0.7500 0.1169 Depolar (U) -- 0.8571 0.8571 0.2094 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 0.05 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 -0.05 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 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 0.22 -0.17 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 0.20 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 0.16 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 15 1 -0.22 -0.16 -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 -- 459.8370 494.2454 858.4802 Red. masses -- 1.7180 1.8142 1.4368 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7837 0.0413 0.1267 Raman Activ -- 0.6362 8.1978 5.1406 Depolar (P) -- 0.7499 0.1988 0.7302 Depolar (U) -- 0.8571 0.3316 0.8441 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 0.03 -0.01 4 6 -0.02 -0.09 0.03 -0.05 -0.09 0.02 0.00 0.03 -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 0.13 0.00 0.10 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.13 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 0.00 11 1 0.03 -0.04 0.28 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 13 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 -0.09 0.36 -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 0.28 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.4244 872.0775 886.0785 Red. masses -- 1.2602 1.4577 1.0881 Frc consts -- 0.5561 0.6532 0.5034 IR Inten -- 15.9090 71.7768 7.3937 Raman Activ -- 1.1363 6.2465 0.6249 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 0.18 0.18 -0.02 13 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.02 15 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 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 -- 981.2435 1085.2428 1105.8742 Red. masses -- 1.2294 1.0423 1.8274 Frc consts -- 0.6974 0.7233 1.3167 IR Inten -- 0.0000 0.0000 2.6479 Raman Activ -- 0.7800 3.8286 7.1244 Depolar (P) -- 0.7500 0.7500 0.0484 Depolar (U) -- 0.8571 0.8571 0.0923 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 -- 1119.2979 1131.1786 1160.6926 Red. masses -- 1.0767 1.9126 1.2594 Frc consts -- 0.7947 1.4419 0.9997 IR Inten -- 0.2041 26.5065 0.1525 Raman Activ -- 0.0001 0.1137 19.3175 Depolar (P) -- 0.7086 0.7500 0.3197 Depolar (U) -- 0.8294 0.8571 0.4845 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 -- 1162.5668 1188.2296 1198.1365 Red. masses -- 1.2212 1.2191 1.2364 Frc consts -- 0.9725 1.0141 1.0457 IR Inten -- 31.4752 0.0000 0.0004 Raman Activ -- 2.9766 5.4311 6.9382 Depolar (P) -- 0.7500 0.1502 0.7500 Depolar (U) -- 0.8571 0.2611 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 0.06 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.06 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4675 1396.5412 1403.1576 Red. masses -- 1.2707 1.4486 2.0929 Frc consts -- 1.1115 1.6646 2.4277 IR Inten -- 20.3650 3.5336 2.1056 Raman Activ -- 3.2415 7.0436 2.6109 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 0.10 -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 -0.20 -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 -- 1417.7045 1423.5822 1583.0199 Red. masses -- 1.8759 1.3467 1.3352 Frc consts -- 2.2214 1.6079 1.9714 IR Inten -- 0.1063 0.0000 10.4222 Raman Activ -- 9.9401 8.8706 0.0177 Depolar (P) -- 0.0500 0.7500 0.7493 Depolar (U) -- 0.0953 0.8571 0.8567 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 -0.06 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 -0.06 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.17 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 0.02 -0.19 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7641 1671.4640 1687.0961 Red. masses -- 1.1982 1.2691 1.4731 Frc consts -- 1.8068 2.0891 2.4704 IR Inten -- 0.0000 0.5765 0.9540 Raman Activ -- 9.3401 3.5412 22.0627 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 0.05 -0.01 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 -0.01 -0.09 -0.01 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.01 0.09 0.04 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.01 0.09 0.03 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.01 -0.09 -0.01 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.05 -0.01 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.06 -0.02 0.14 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.23 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.23 -0.01 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.06 -0.20 -0.03 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.06 -0.02 0.14 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.06 -0.20 -0.03 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.05 -0.13 -0.37 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.11 -0.43 0.07 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.11 -0.43 0.07 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.05 -0.13 -0.37 31 32 33 A A A Frequencies -- 1687.1878 1747.6272 3302.0244 Red. masses -- 1.2641 2.8555 1.0708 Frc consts -- 2.1201 5.1385 6.8789 IR Inten -- 7.5745 0.0000 0.3596 Raman Activ -- 11.8948 22.2696 20.5633 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 -0.08 0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 -0.02 0.03 -0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.01 0.03 0.03 0.02 0.12 0.03 0.00 0.02 0.01 4 6 -0.01 0.03 0.03 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.02 0.03 -0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.00 -0.08 0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.01 0.17 -0.40 -0.01 0.00 0.20 0.05 0.22 0.13 8 1 0.00 -0.07 -0.03 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 -0.07 -0.03 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 -0.09 0.41 0.07 -0.01 0.30 0.08 0.00 -0.01 0.19 11 1 -0.01 0.17 -0.40 -0.01 0.00 -0.20 0.05 -0.22 -0.13 12 1 0.09 0.41 0.07 -0.01 -0.30 -0.08 0.00 0.01 -0.19 13 1 -0.03 -0.13 -0.23 0.01 0.00 -0.20 0.05 -0.21 0.13 14 1 0.03 -0.20 0.04 0.01 -0.30 0.08 0.00 -0.01 -0.18 15 1 -0.03 -0.20 0.04 0.01 0.30 -0.08 0.00 0.01 0.18 16 1 0.03 -0.13 -0.23 0.01 0.00 0.20 0.05 0.21 -0.13 34 35 36 A A A Frequencies -- 3302.8310 3307.3347 3308.9635 Red. masses -- 1.0590 1.0815 1.0755 Frc consts -- 6.8062 6.9702 6.9384 IR Inten -- 0.0006 27.4437 31.1200 Raman Activ -- 26.9716 77.5214 2.2321 Depolar (P) -- 0.7500 0.7022 0.7500 Depolar (U) -- 0.8571 0.8251 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 0.01 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 -0.01 -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 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 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 0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4628 3324.6058 3379.7645 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8454 6.9319 7.5044 IR Inten -- 30.9309 1.0989 0.0000 Raman Activ -- 0.2732 361.9846 23.5118 Depolar (P) -- 0.7439 0.0785 0.7500 Depolar (U) -- 0.8531 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 1 0.00 -0.02 0.37 0.00 0.02 -0.36 0.00 0.03 -0.30 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 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 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 -- 3383.8684 3396.8035 3403.6323 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5729 7.6028 IR Inten -- 1.5800 12.5598 40.1037 Raman Activ -- 36.0709 92.0376 97.7718 Depolar (P) -- 0.7500 0.7500 0.6034 Depolar (U) -- 0.8571 0.8571 0.7527 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 0.33 -0.18 -0.07 0.31 -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 -0.33 0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.94878 480.15466 758.21776 X 1.00000 -0.00007 0.00000 Y 0.00007 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18039 0.11423 Rotational constants (GHZ): 4.53511 3.75867 2.38024 1 imaginary frequencies ignored. Zero-point vibrational energy 398745.9 (Joules/Mol) 95.30256 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.42 549.60 568.61 635.72 660.79 (Kelvin) 661.60 711.11 1235.16 1245.15 1254.72 1274.87 1411.79 1561.42 1591.10 1610.42 1627.51 1669.98 1672.67 1709.60 1723.85 1753.10 2009.31 2018.83 2039.76 2048.21 2277.61 2301.70 2404.86 2427.35 2427.48 2514.44 4750.87 4752.03 4758.51 4760.85 4773.08 4783.36 4862.72 4868.63 4887.24 4897.06 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 21.560 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 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 0.821 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 0.257462D-56 -56.589286 -130.301647 Total V=0 0.185307D+14 13.267891 30.550448 Vib (Bot) 0.646501D-69 -69.189431 -159.314552 Vib (Bot) 1 0.130378D+01 0.115204 0.265266 Vib (Bot) 2 0.472660D+00 -0.325451 -0.749379 Vib (Bot) 3 0.452580D+00 -0.344305 -0.792791 Vib (Bot) 4 0.390668D+00 -0.408192 -0.939896 Vib (Bot) 5 0.370563D+00 -0.431138 -0.992731 Vib (Bot) 6 0.369938D+00 -0.431871 -0.994421 Vib (Bot) 7 0.334228D+00 -0.475957 -1.095932 Vib (V=0) 0.465314D+01 0.667746 1.537542 Vib (V=0) 1 0.189637D+01 0.277922 0.639939 Vib (V=0) 2 0.118805D+01 0.074833 0.172310 Vib (V=0) 3 0.117441D+01 0.069820 0.160766 Vib (V=0) 4 0.113452D+01 0.054814 0.126214 Vib (V=0) 5 0.112235D+01 0.050128 0.115423 Vib (V=0) 6 0.112198D+01 0.049983 0.115091 Vib (V=0) 7 0.110142D+01 0.041954 0.096602 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136253D+06 5.134348 11.822272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038820 0.000008372 0.000003672 2 6 -0.000010879 0.000042963 0.000030978 3 6 0.000035788 -0.000035845 -0.000025724 4 6 -0.000049400 -0.000021589 0.000042172 5 6 0.000042840 0.000028297 -0.000021451 6 6 0.000019789 -0.000013719 -0.000034854 7 1 -0.000002912 0.000000780 0.000004995 8 1 0.000007797 0.000004501 -0.000007634 9 1 -0.000007011 0.000005804 0.000007009 10 1 -0.000004808 -0.000004477 -0.000005926 11 1 -0.000005295 0.000001651 0.000006449 12 1 -0.000002316 -0.000004916 -0.000009614 13 1 0.000007029 0.000000137 -0.000003176 14 1 -0.000003820 -0.000004942 0.000012148 15 1 0.000003975 -0.000007257 0.000003233 16 1 0.000008043 0.000000240 -0.000002276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049400 RMS 0.000019520 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041142 RMS 0.000009581 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 --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06914 0.07536 Eigenvalues --- 0.08520 0.08740 0.10154 0.13076 0.13196 Eigenvalues --- 0.14246 0.16301 0.22103 0.38565 0.38612 Eigenvalues --- 0.38964 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40264 0.48025 Eigenvalues --- 0.48508 0.57785 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 -0.55529 0.55513 0.15000 0.14999 -0.14993 R13 D34 D21 D6 D41 1 -0.14992 -0.11746 0.11744 0.11742 -0.11741 Angle between quadratic step and forces= 89.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010246 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 -0.00001 0.00000 0.00010 0.00010 2.61055 R2 4.04447 0.00004 0.00000 -0.00049 -0.00049 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R5 2.61058 0.00004 0.00000 -0.00003 -0.00003 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04376 -0.00002 0.00000 0.00022 0.00022 4.04398 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R10 2.61058 0.00004 0.00000 -0.00003 -0.00003 2.61055 R11 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R12 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61046 -0.00001 0.00000 0.00010 0.00010 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R16 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80429 -0.00001 0.00000 0.00013 0.00013 1.80442 A2 2.08817 0.00000 0.00000 -0.00007 -0.00007 2.08810 A3 2.07445 0.00000 0.00000 -0.00007 -0.00007 2.07439 A4 1.76390 0.00001 0.00000 0.00016 0.00016 1.76406 A5 1.59505 -0.00001 0.00000 0.00007 0.00007 1.59512 A6 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00165 A7 2.12371 0.00002 0.00000 0.00008 0.00008 2.12379 A8 2.05003 -0.00002 0.00000 -0.00014 -0.00014 2.04989 A9 2.04993 0.00000 0.00000 -0.00004 -0.00004 2.04989 A10 1.80440 0.00001 0.00000 0.00001 0.00001 1.80442 A11 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A12 2.07430 0.00000 0.00000 0.00009 0.00009 2.07439 A13 1.76421 -0.00001 0.00000 -0.00015 -0.00015 1.76406 A14 1.59514 0.00000 0.00000 -0.00001 -0.00001 1.59512 A15 2.00167 0.00000 0.00000 -0.00002 -0.00002 2.00165 A16 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80442 A17 1.59524 0.00000 0.00000 -0.00012 -0.00012 1.59512 A18 1.76402 0.00001 0.00000 0.00004 0.00004 1.76406 A19 2.07430 0.00000 0.00000 0.00008 0.00008 2.07439 A20 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A21 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A22 2.12372 0.00002 0.00000 0.00007 0.00007 2.12379 A23 2.04996 -0.00001 0.00000 -0.00007 -0.00007 2.04989 A24 2.05000 -0.00001 0.00000 -0.00011 -0.00011 2.04989 A25 1.80428 0.00000 0.00000 0.00013 0.00013 1.80442 A26 1.59493 0.00000 0.00000 0.00019 0.00019 1.59512 A27 1.76411 0.00000 0.00000 -0.00005 -0.00005 1.76406 A28 2.07446 0.00000 0.00000 -0.00007 -0.00007 2.07439 A29 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A30 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 D1 1.13033 -0.00001 0.00000 -0.00018 -0.00018 1.13015 D2 -1.63813 0.00000 0.00000 0.00013 0.00013 -1.63801 D3 3.07187 0.00000 0.00000 0.00007 0.00007 3.07194 D4 0.30341 0.00000 0.00000 0.00038 0.00038 0.30379 D5 -0.60068 0.00000 0.00000 -0.00032 -0.00032 -0.60100 D6 2.91405 0.00001 0.00000 -0.00001 -0.00001 2.91403 D7 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D8 -2.09673 0.00000 0.00000 0.00004 0.00004 -2.09669 D9 2.17067 0.00000 0.00000 0.00003 0.00003 2.17070 D10 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D11 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -2.01580 0.00000 0.00000 0.00001 0.00001 -2.01580 D16 -1.13036 0.00000 0.00000 0.00021 0.00021 -1.13015 D17 -3.07232 0.00001 0.00000 0.00038 0.00038 -3.07194 D18 0.60076 0.00001 0.00000 0.00023 0.00023 0.60100 D19 1.63812 -0.00001 0.00000 -0.00012 -0.00012 1.63801 D20 -0.30384 0.00000 0.00000 0.00005 0.00005 -0.30379 D21 -2.91394 0.00000 0.00000 -0.00010 -0.00010 -2.91404 D22 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D23 2.09661 0.00000 0.00000 0.00008 0.00008 2.09669 D24 -2.17072 0.00000 0.00000 0.00002 0.00002 -2.17070 D25 2.17072 0.00000 0.00000 -0.00002 -0.00002 2.17070 D26 -2.01583 0.00000 0.00000 0.00003 0.00003 -2.01580 D27 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D28 -2.09662 0.00000 0.00000 -0.00007 -0.00007 -2.09669 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 2.01587 0.00000 0.00000 -0.00007 -0.00007 2.01580 D31 1.13037 -0.00001 0.00000 -0.00022 -0.00022 1.13015 D32 -1.63812 0.00000 0.00000 0.00012 0.00012 -1.63801 D33 -0.60089 -0.00001 0.00000 -0.00011 -0.00011 -0.60100 D34 2.91381 0.00000 0.00000 0.00023 0.00023 2.91404 D35 3.07212 0.00000 0.00000 -0.00018 -0.00018 3.07194 D36 0.30363 0.00001 0.00000 0.00016 0.00016 0.30379 D37 -1.13027 0.00001 0.00000 0.00012 0.00012 -1.13015 D38 0.60059 0.00001 0.00000 0.00041 0.00041 0.60100 D39 -3.07205 0.00001 0.00000 0.00010 0.00010 -3.07194 D40 1.63821 0.00000 0.00000 -0.00021 -0.00021 1.63801 D41 -2.91411 0.00000 0.00000 0.00008 0.00008 -2.91404 D42 -0.30356 0.00000 0.00000 -0.00023 -0.00023 -0.30379 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000314 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-7.493826D-10 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) 2.1402 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.378 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6434 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8573 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0642 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3899 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6889 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6798 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.458 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4526 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3847 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6388 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8485 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0817 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3947 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6874 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3858 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4005 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0707 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8487 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.64 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.688 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6802 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4542 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4564 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3779 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3828 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0759 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8578 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6413 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.688 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7631 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8582 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0052 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3839 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4162 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9625 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0023 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1337 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.37 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3719 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4967 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0004 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1306 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0007 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4971 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7648 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0313 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4213 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8576 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4089 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9563 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0013 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.127 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3731 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3733 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4983 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0015 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1276 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0008 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5006 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7653 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8575 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4284 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9488 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0195 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3967 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7596 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4113 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0153 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8627 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9664 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3929 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RHF|3-21G|C6H10|MM5713|19-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-4.3312959075,4.9915636476,-0.0749938471|C,-5 .0835725548,3.8348965972,-0.0083323008|C,-4.5493559332,2.6476151803,0. 4536301035|C,-3.0502360181,2.1801617736,-1.0000392836|C,-3.1363822018, 3.2276979027,-1.8965185307|C,-2.8319516472,4.5240273664,-1.5289572674| H,-4.7598376171,5.8801926595,-0.4992836537|H,-5.959319401,3.7758233011 ,-0.6313462201|H,-3.7635798244,3.0911241196,-2.7605438256|H,-2.0486922 638,4.6894706302,-0.8126101037|H,-2.971565722,5.322538299,-2.233391651 9|H,-3.5844537785,5.1683482007,0.6766679587|H,-5.1439904324,1.75359144 14,0.4317535202|H,-3.8160750157,2.6796681062,1.2380190447|H,-2.2802476 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52,0.00011953,-0.00005229,0.00008157,0.00119036,0.00090160,-0.00018303 ,-0.00005475,0.00014327,-0.00009366,-0.00048735,-0.00113858,-0.0005000 8,0.00010435,-0.00001763,-0.00010715,0.00037955,0.00114859,0.00013179, 0.00036265,0.00001819,-0.00014667,0.00109335,0.00273466,0.00117592,0.0 9336324,0.34278902,-0.00245835,-0.00171451,0.00182543,-0.00036938,0.00 336350,-0.00084099,0.00216993,-0.00800130,-0.00498721,-0.04250929,-0.0 8665759,-0.08228825,0.00823269,0.03297782,0.01207935,-0.00236271,0.001 22131,-0.00437569,0.00028309,-0.00008976,-0.00027844,0.00017503,-0.000 00769,-0.00008169,0.00285262,-0.00132849,-0.00039044,-0.00016223,-0.00 003907,-0.00000753,0.00017694,0.00113699,0.00019597,0.00022294,-0.0000 0979,-0.00025978,0.00027653,0.00019583,0.00077873,0.00023423,-0.000120 16,-0.00011725,-0.00513107,-0.02244162,-0.00484914,0.03836901,0.081514 53,0.08359693||0.00003882,-0.00000837,-0.00000367,0.00001088,-0.000042 96,-0.00003098,-0.00003579,0.00003584,0.00002572,0.00004940,0.00002159 ,-0.00004217,-0.00004284,-0.00002830,0.00002145,-0.00001979,0.00001372 ,0.00003485,0.00000291,-0.00000078,-0.00000499,-0.00000780,-0.00000450 ,0.00000763,0.00000701,-0.00000580,-0.00000701,0.00000481,0.00000448,0 .00000593,0.00000530,-0.00000165,-0.00000645,0.00000232,0.00000492,0.0 0000961,-0.00000703,-0.00000014,0.00000318,0.00000382,0.00000494,-0.00 001215,-0.00000398,0.00000726,-0.00000323,-0.00000804,-0.00000024,0.00 000228|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 15:25:00 2016.