Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7372. 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=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.32969 1.11573 -1.55843 H 0.62173 1.15968 -2.06107 C -0.51145 -0.04538 -0.61204 H -1.5058 -0.08517 -0.1803 H -0.31689 -1.00434 -1.08215 C 0.57628 0.2938 0.44293 H 1.32083 -0.49365 0.50625 H 0.15901 0.43397 1.43437 C 1.12514 1.56938 -0.14742 H 1.60783 1.46717 -1.10467 C 1.03232 2.75704 0.41211 H 0.55799 2.89854 1.36598 H 1.42852 3.63723 -0.05739 C -1.22745 2.05238 -1.7796 H -2.18752 2.04241 -1.29685 H -1.04255 2.86668 -2.45404 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.1358 1.57271 -0.13708 H 1.61849 1.47049 -1.09433 C 1.04298 2.76037 0.42245 H 0.56865 2.90187 1.37632 H 1.43918 3.64055 -0.04706 C -1.21679 2.0557 -1.76927 H -1.03189 2.87001 -2.4437 H -2.17686 2.04573 -1.28651 C -0.31903 1.11905 -1.54809 H 0.63239 1.163 -2.05073 C -0.5008 -0.04206 -0.6017 H -1.49514 -0.08184 -0.16996 H -0.30623 -1.00101 -1.07181 C 0.58694 0.29713 0.45327 H 0.16966 0.43729 1.4447 H 1.33149 -0.49033 0.51658 Iteration 1 RMS(Cart)= 0.07172301 RMS(Int)= 0.62639955 Iteration 2 RMS(Cart)= 0.04808826 RMS(Int)= 0.62385133 Iteration 3 RMS(Cart)= 0.04613382 RMS(Int)= 0.62421115 Iteration 4 RMS(Cart)= 0.04104014 RMS(Int)= 0.62743389 Iteration 5 RMS(Cart)= 0.03685801 RMS(Int)= 0.63275116 Iteration 6 RMS(Cart)= 0.03351290 RMS(Int)= 0.63900077 Iteration 7 RMS(Cart)= 0.03184434 RMS(Int)= 0.64368746 Iteration 8 RMS(Cart)= 0.00311101 RMS(Int)= 0.64571140 Iteration 9 RMS(Cart)= 0.00124678 RMS(Int)= 0.64646737 Iteration 10 RMS(Cart)= 0.00047078 RMS(Int)= 0.64674759 Iteration 11 RMS(Cart)= 0.00018079 RMS(Int)= 0.64685155 Iteration 12 RMS(Cart)= 0.00007123 RMS(Int)= 0.64689024 Iteration 13 RMS(Cart)= 0.00002906 RMS(Int)= 0.64690469 Iteration 14 RMS(Cart)= 0.00001235 RMS(Int)= 0.64691012 Iteration 15 RMS(Cart)= 0.00000547 RMS(Int)= 0.64691218 Iteration 16 RMS(Cart)= 0.00000251 RMS(Int)= 0.64691297 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691327 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691339 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.64691344 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691346 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691347 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691347 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691347 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691347 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691347 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691347 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691347 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0351 2.0351 0.0000 0.0000 2 2.8515 2.6736 -0.1822 -0.1778 0.9762 3 2.4871 2.6645 0.1822 0.1774 0.9738 4 2.0499 2.0403 -0.0095 -0.0095 5 2.0514 2.0399 -0.0115 -0.0115 1.0000 6 2.9344 4.4822 1.5809 1.5478 0.9791 7 2.0514 2.0399 -0.0115 -0.0115 1.0000 8 2.0499 2.0403 -0.0095 -0.0095 9 2.8515 2.6736 -0.1822 -0.1778 0.9762 10 2.0351 2.0351 0.0000 0.0000 11 2.4871 2.6645 0.1822 0.1774 0.9738 12 2.0308 2.0403 0.0095 0.0095 13 2.0284 2.0399 0.0115 0.0115 1.0000 14 6.0962 4.5483 -1.5809 -1.5478 0.9791 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 2.0159 2.0516 0.0364 0.0357 0.9786 18 2.0888 2.0530 -0.0364 -0.0358 0.9813 19 2.1783 2.1785 0.0000 0.0002 20 1.9695 2.0756 0.0783 0.1060 1.3538 21 1.9677 2.0947 0.0797 0.1271 1.5950 22 1.7453 1.4392 -0.3131 -0.3062 0.9778 23 1.8800 1.9460 0.0750 0.0661 0.8808 24 1.9603 1.9179 -0.0305 -0.0424 1.3888 25 1.9408 1.9081 -0.1145 -0.0327 0.2858 26 1.9408 1.9081 -0.1145 -0.0327 0.2858 27 1.9603 1.9179 -0.0305 -0.0423 1.3888 28 1.7453 1.4391 -0.3131 -0.3062 0.9778 29 1.8800 1.9460 0.0750 0.0661 0.8808 30 1.9677 2.0948 0.0797 0.1271 1.5950 31 1.9695 2.0756 0.0783 0.1060 1.3538 32 2.0159 2.0516 0.0364 0.0357 0.9786 33 2.1783 2.1785 0.0000 0.0002 34 2.0888 2.0530 -0.0364 -0.0358 0.9813 35 2.1262 2.0908 -0.0783 -0.0354 0.4517 36 2.1270 2.1097 -0.0797 -0.0173 0.2176 37 1.1190 1.4262 0.3131 0.3071 0.9808 38 2.0300 2.0091 -0.0750 -0.0209 0.2782 39 1.8993 1.9245 0.0305 0.0252 0.8274 40 1.7118 1.7273 0.1145 0.0155 0.1354 41 1.1190 1.4262 0.3131 0.3071 0.9808 42 2.1262 2.0908 -0.0783 -0.0354 0.4517 43 2.1270 2.1097 -0.0797 -0.0173 0.2176 44 1.8993 1.9245 0.0305 0.0252 0.8274 45 1.7118 1.7273 0.1145 0.0155 0.1355 46 2.0300 2.0091 -0.0750 -0.0209 0.2782 47 -3.0749 -3.1013 -0.0333 -0.0263 0.7905 48 -0.9401 -0.5984 0.4685 0.3417 0.7294 49 1.1223 1.2865 0.1637 0.1642 1.0036 50 0.0847 0.0520 -0.0330 -0.0327 0.9907 51 2.2195 2.5549 -2.6728 0.3354 -0.1255 52 -2.0013 -1.8433 0.1640 0.1579 0.9629 53 -1.4496 -1.2931 0.1636 0.1565 0.9565 54 3.1416 3.0936 -0.0333 -0.0480 1.4393 55 0.0032 0.3743 0.4685 0.3711 0.7922 56 1.6733 1.8368 0.1640 0.1635 0.9972 57 -0.0188 -0.0597 -0.0330 -0.0409 1.2418 58 3.1260 -2.7790 -2.6728 -5.9050 2.2093 59 -2.0822 -2.0810 -0.0200 0.0012 -0.0587 60 2.0927 2.0611 -0.0254 -0.0316 1.2430 61 0.0000 0.0000 0.0000 0.0000 62 2.1083 2.1411 0.0054 0.0328 63 0.0000 0.0000 0.0000 0.0000 64 -2.0927 -2.0611 0.0254 0.0316 1.2430 65 0.0000 0.0000 0.0000 0.0000 66 -2.1083 -2.1411 -0.0054 -0.0328 67 2.0822 2.0810 0.0200 -0.0012 -0.0586 68 -1.1223 -1.2865 -0.1636 -0.1642 1.0036 69 2.0013 1.8433 -0.1640 -0.1579 0.9629 70 0.9401 0.5984 -0.4685 -0.3417 0.7294 71 -2.2195 -2.5549 2.6728 -0.3354 -0.1255 72 3.0749 3.1013 0.0333 0.0263 0.7905 73 -0.0847 -0.0520 0.0330 0.0327 0.9907 74 0.0188 0.0597 0.0330 0.0409 1.2418 75 -3.1260 2.7790 2.6728 5.9050 2.2093 76 -1.6733 -1.8368 -0.1640 -0.1636 0.9972 77 -3.1416 -3.0936 0.0333 0.0480 1.4393 78 -0.0032 -0.3743 -0.4685 -0.3711 0.7922 79 1.4496 1.2930 -0.1637 -0.1565 0.9565 80 0.0000 0.0000 0.0000 0.0000 81 2.0418 2.0732 0.0254 0.0313 1.2317 82 -2.1222 -2.0967 0.0200 0.0254 1.2726 83 -2.0418 -2.0732 -0.0254 -0.0313 1.2317 84 0.0000 0.0000 0.0000 0.0000 85 2.1192 2.1133 -0.0054 -0.0059 86 2.1222 2.0967 -0.0200 -0.0254 1.2726 87 -2.1192 -2.1133 0.0054 0.0059 88 0.0000 0.0000 0.0000 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R2 R(1,3) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R3 R(1,14) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R4 R(3,4) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R5 R(3,5) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R6 R(3,6) 2.3719 1.5528 3.2259 estimate D2E/DX2 ! ! R7 R(6,7) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R8 R(6,8) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R9 R(6,9) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R11 R(9,11) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R12 R(11,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R13 R(11,13) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R14 R(11,14) 2.4069 3.2259 1.5528 estimate D2E/DX2 ! ! R15 R(14,15) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(14,16) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.5464 115.5028 119.6792 estimate D2E/DX2 ! ! A2 A(2,1,14) 117.6302 119.6793 115.5029 estimate D2E/DX2 ! ! A3 A(3,1,14) 124.8201 124.8099 124.8099 estimate D2E/DX2 ! ! A4 A(1,3,4) 118.9226 112.8467 121.8227 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0203 112.7398 121.8691 estimate D2E/DX2 ! ! A6 A(1,3,6) 82.4573 100.0 64.1165 estimate D2E/DX2 ! ! A7 A(4,3,5) 111.4985 107.7136 116.308 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.8895 112.316 108.8215 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.3247 111.2 98.0774 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.3244 111.2 98.0769 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.8898 112.3159 108.8222 estimate D2E/DX2 ! ! A12 A(3,6,9) 82.4572 100.0 64.1164 estimate D2E/DX2 ! ! A13 A(7,6,8) 111.4984 107.7135 116.308 estimate D2E/DX2 ! ! A14 A(7,6,9) 120.0205 112.74 121.869 estimate D2E/DX2 ! ! A15 A(8,6,9) 118.9225 112.8466 121.8227 estimate D2E/DX2 ! ! A16 A(6,9,10) 117.5465 115.5029 119.6793 estimate D2E/DX2 ! ! A17 A(6,9,11) 124.8201 124.8099 124.8099 estimate D2E/DX2 ! ! A18 A(10,9,11) 117.6301 119.6792 115.5028 estimate D2E/DX2 ! ! A19 A(9,11,12) 119.7955 121.8227 112.8467 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.8756 121.8691 112.7398 estimate D2E/DX2 ! ! A21 A(9,11,14) 81.7135 64.1165 100.0 estimate D2E/DX2 ! ! A22 A(12,11,13) 115.1124 116.308 107.7136 estimate D2E/DX2 ! ! A23 A(12,11,14) 110.2672 108.8215 112.316 estimate D2E/DX2 ! ! A24 A(13,11,14) 98.9661 98.0774 111.2 estimate D2E/DX2 ! ! A25 A(1,14,11) 81.7134 64.1164 100.0 estimate D2E/DX2 ! ! A26 A(1,14,15) 119.7954 121.8227 112.8466 estimate D2E/DX2 ! ! A27 A(1,14,16) 120.8758 121.869 112.74 estimate D2E/DX2 ! ! A28 A(11,14,15) 110.2676 108.8222 112.3159 estimate D2E/DX2 ! ! A29 A(11,14,16) 98.9659 98.0769 111.2 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.1123 116.308 107.7135 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -177.6906 -176.1813 -180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -34.288 -53.8663 -0.1823 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 73.7121 64.3014 83.0549 estimate D2E/DX2 ! ! D4 D(14,1,3,4) 2.9814 4.8532 1.0745 estimate D2E/DX2 ! ! D5 D(14,1,3,5) 146.3839 127.1681 -179.1078 estimate D2E/DX2 ! ! D6 D(14,1,3,6) -105.616 -114.6641 -95.8706 estimate D2E/DX2 ! ! D7 D(2,1,14,11) -74.0863 -83.0546 -64.3019 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 177.2514 179.9995 176.1808 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 21.4462 0.182 53.8659 estimate D2E/DX2 ! ! D10 D(3,1,14,11) 105.2412 95.8707 114.6637 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -3.4211 -1.0752 -4.8535 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -159.2262 179.1073 -127.1685 estimate D2E/DX2 ! ! D13 D(1,3,6,7) -119.2338 -119.301 -121.5923 estimate D2E/DX2 ! ! D14 D(1,3,6,8) 118.0919 119.904 116.9883 estimate D2E/DX2 ! ! D15 D(1,3,6,9) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D16 D(4,3,6,7) 122.6742 120.795 121.4192 estimate D2E/DX2 ! ! D17 D(4,3,6,8) -0.0001 -0.0001 -0.0002 estimate D2E/DX2 ! ! D18 D(4,3,6,9) -118.0921 -119.9041 -116.9884 estimate D2E/DX2 ! ! D19 D(5,3,6,7) -0.0002 -0.0002 -0.0002 estimate D2E/DX2 ! ! D20 D(5,3,6,8) -122.6745 -120.7953 -121.4195 estimate D2E/DX2 ! ! D21 D(5,3,6,9) 119.2336 119.3007 121.5922 estimate D2E/DX2 ! ! D22 D(3,6,9,10) -73.7122 -64.3019 -83.0546 estimate D2E/DX2 ! ! D23 D(3,6,9,11) 105.6159 114.6637 95.8707 estimate D2E/DX2 ! ! D24 D(7,6,9,10) 34.2876 53.8659 0.182 estimate D2E/DX2 ! ! D25 D(7,6,9,11) -146.3844 -127.1685 179.1073 estimate D2E/DX2 ! ! D26 D(8,6,9,10) 177.6901 176.1808 179.9995 estimate D2E/DX2 ! ! D27 D(8,6,9,11) -2.9818 -4.8535 -1.0752 estimate D2E/DX2 ! ! D28 D(6,9,11,12) 3.4206 1.0745 4.8532 estimate D2E/DX2 ! ! D29 D(6,9,11,13) 159.2258 -179.1078 127.1681 estimate D2E/DX2 ! ! D30 D(6,9,11,14) -105.2413 -95.8706 -114.6641 estimate D2E/DX2 ! ! D31 D(10,9,11,12) -177.2518 -180.0 -176.1813 estimate D2E/DX2 ! ! D32 D(10,9,11,13) -21.4467 -0.1823 -53.8663 estimate D2E/DX2 ! ! D33 D(10,9,11,14) 74.0863 83.0549 64.3014 estimate D2E/DX2 ! ! D34 D(9,11,14,1) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D35 D(9,11,14,15) 118.7839 116.9883 119.904 estimate D2E/DX2 ! ! D36 D(9,11,14,16) -120.1343 -121.5923 -119.301 estimate D2E/DX2 ! ! D37 D(12,11,14,1) -118.784 -116.9884 -119.9041 estimate D2E/DX2 ! ! D38 D(12,11,14,15) -0.0001 -0.0002 -0.0001 estimate D2E/DX2 ! ! D39 D(12,11,14,16) 121.0817 121.4192 120.795 estimate D2E/DX2 ! ! D40 D(13,11,14,1) 120.1341 121.5922 119.3007 estimate D2E/DX2 ! ! D41 D(13,11,14,15) -121.082 -121.4195 -120.7953 estimate D2E/DX2 ! ! D42 D(13,11,14,16) -0.0002 -0.0002 -0.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300797 1.027490 -1.503617 2 1 0 0.656174 1.008461 -1.997199 3 6 0 -0.758867 -0.176102 -0.917710 4 1 0 -1.731899 -0.191935 -0.450030 5 1 0 -0.526072 -1.123993 -1.378761 6 6 0 0.902627 0.342000 0.693748 7 1 0 1.635883 -0.449836 0.718087 8 1 0 0.444220 0.486643 1.660550 9 6 0 1.100505 1.464455 -0.144514 10 1 0 1.593945 1.300884 -1.087668 11 6 0 0.687382 2.778170 0.158171 12 1 0 0.229432 2.990067 1.112711 13 1 0 1.138325 3.627533 -0.332229 14 6 0 -0.998625 2.252423 -1.477063 15 1 0 -1.980564 2.300923 -1.030736 16 1 0 -0.783379 3.028293 -2.196059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076930 0.000000 3 C 1.414832 2.137949 0.000000 4 H 2.155248 3.088295 1.079706 0.000000 5 H 2.166845 2.515458 1.079472 1.784739 0.000000 6 C 2.597409 2.783182 2.371874 2.921308 2.913007 7 H 3.296845 3.234074 2.913003 3.573928 3.086309 8 H 3.295378 3.700857 2.921314 3.106527 3.573937 9 C 2.000436 1.959031 2.597407 3.295372 3.296844 10 H 1.959031 1.338720 2.783181 3.700854 3.234073 11 C 2.608240 2.788990 3.460762 3.878705 4.365948 12 H 3.313310 3.712197 3.888955 4.051434 4.868645 13 H 3.194283 3.140722 4.290660 4.779162 5.142221 14 C 1.410011 2.134559 2.503617 2.750886 3.410742 15 H 2.160294 3.091423 2.764231 2.571652 3.737208 16 H 2.171538 2.488289 3.450062 3.783936 4.239771 6 7 8 9 10 6 C 0.000000 7 H 1.079472 0.000000 8 H 1.079706 1.784738 0.000000 9 C 1.414830 2.166845 2.155246 0.000000 10 H 2.137948 2.515459 3.088294 1.076930 0.000000 11 C 2.503616 3.410744 2.750884 1.410013 2.134560 12 H 2.764233 3.737214 2.571652 2.160296 3.091425 13 H 3.450059 4.239771 3.783931 2.171537 2.488287 14 C 3.460766 4.365950 3.878711 2.608243 2.788991 15 H 3.888961 4.868650 4.051446 3.313316 3.712201 16 H 4.290661 5.142223 4.779165 3.194284 3.140723 11 12 13 14 15 11 C 0.000000 12 H 1.079706 0.000000 13 H 1.079472 1.822169 0.000000 14 C 2.406870 2.959590 2.787136 0.000000 15 H 2.959595 3.154895 3.460531 1.079706 0.000000 16 H 2.787132 3.460521 2.743337 1.079472 1.822169 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 1.000218 0.001065 0.427642 2 1 0 0.669360 0.005834 1.452477 3 6 0 1.185914 -1.256179 -0.194132 4 1 0 1.553236 -1.287672 -1.208946 5 1 0 1.543119 -2.096172 0.382129 6 6 0 -1.185961 -1.256137 -0.194131 7 1 0 -1.543191 -2.096120 0.382128 8 1 0 -1.553291 -1.287615 -1.208943 9 6 0 -1.000218 0.001099 0.427642 10 1 0 -0.669360 0.005857 1.452477 11 6 0 -1.203411 1.247413 -0.199695 12 1 0 -1.577420 1.283922 -1.211895 13 1 0 -1.371632 2.140179 0.383340 14 6 0 1.203458 1.247370 -0.199694 15 1 0 1.577475 1.283864 -1.211892 16 1 0 1.371705 2.140133 0.383339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3207673 3.9208514 2.3853865 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 228.6530696419 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) = -231.439989531 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 -11.17358 -11.17310 -11.17243 -11.16906 Alpha occ. eigenvalues -- -11.16819 -1.11056 -1.01775 -0.92897 -0.88008 Alpha occ. eigenvalues -- -0.81997 -0.71530 -0.66651 -0.61307 -0.60522 Alpha occ. eigenvalues -- -0.56925 -0.54028 -0.53876 -0.51154 -0.49113 Alpha occ. eigenvalues -- -0.45367 -0.27207 -0.24855 Alpha virt. eigenvalues -- 0.10727 0.11263 0.24316 0.29486 0.31175 Alpha virt. eigenvalues -- 0.31978 0.34902 0.35040 0.36257 0.36610 Alpha virt. eigenvalues -- 0.37158 0.39929 0.48484 0.50203 0.54436 Alpha virt. eigenvalues -- 0.58010 0.62540 0.82515 0.85925 0.95219 Alpha virt. eigenvalues -- 0.96849 0.98167 1.02393 1.03009 1.04025 Alpha virt. eigenvalues -- 1.04668 1.07234 1.11019 1.16487 1.23111 Alpha virt. eigenvalues -- 1.23353 1.26072 1.26848 1.31677 1.32258 Alpha virt. eigenvalues -- 1.35999 1.36218 1.36975 1.37548 1.38236 Alpha virt. eigenvalues -- 1.45050 1.45670 1.60623 1.62655 1.73071 Alpha virt. eigenvalues -- 1.77812 1.83151 2.06961 2.13518 2.38653 Alpha virt. eigenvalues -- 3.02349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.854904 0.420219 0.439620 -0.053783 -0.048434 -0.060061 2 H 0.420219 0.481900 -0.044155 0.002177 -0.001776 0.001360 3 C 0.439620 -0.044155 5.259116 0.394326 0.390934 0.071785 4 H -0.053783 0.002177 0.394326 0.476676 -0.028541 -0.001666 5 H -0.048434 -0.001776 0.390934 -0.028541 0.473274 -0.002170 6 C -0.060061 0.001360 0.071785 -0.001666 -0.002170 5.259115 7 H 0.000394 0.000102 -0.002170 0.000009 -0.000111 0.390934 8 H 0.001310 -0.000072 -0.001666 -0.000157 0.000009 0.394326 9 C -0.503463 -0.039511 -0.060061 0.001310 0.000394 0.439620 10 H -0.039511 -0.020641 0.001360 -0.000072 0.000102 -0.044155 11 C -0.064106 0.001748 -0.004449 0.000178 -0.000015 -0.074900 12 H 0.001141 -0.000069 0.000110 -0.000016 0.000001 0.000306 13 H 0.000878 0.000127 -0.000028 0.000001 0.000000 0.002064 14 C 0.497704 -0.044349 -0.074900 0.000060 0.002038 -0.004449 15 H -0.051948 0.001971 0.000306 0.001578 -0.000002 0.000110 16 H -0.049173 -0.000881 0.002064 0.000024 -0.000052 -0.000028 7 8 9 10 11 12 1 C 0.000394 0.001310 -0.503463 -0.039511 -0.064106 0.001141 2 H 0.000102 -0.000072 -0.039511 -0.020641 0.001748 -0.000069 3 C -0.002170 -0.001666 -0.060061 0.001360 -0.004449 0.000110 4 H 0.000009 -0.000157 0.001310 -0.000072 0.000178 -0.000016 5 H -0.000111 0.000009 0.000394 0.000102 -0.000015 0.000001 6 C 0.390934 0.394326 0.439620 -0.044155 -0.074900 0.000306 7 H 0.473274 -0.028541 -0.048434 -0.001776 0.002038 -0.000002 8 H -0.028541 0.476677 -0.053783 0.002177 0.000060 0.001578 9 C -0.048434 -0.053783 5.854905 0.420219 0.497704 -0.051948 10 H -0.001776 0.002177 0.420219 0.481900 -0.044349 0.001971 11 C 0.002038 0.000060 0.497704 -0.044349 5.280796 0.396113 12 H -0.000002 0.001578 -0.051948 0.001971 0.396113 0.465574 13 H -0.000052 0.000024 -0.049173 -0.000881 0.391552 -0.023697 14 C -0.000015 0.000177 -0.064106 0.001748 -0.008932 -0.000454 15 H 0.000001 -0.000016 0.001141 -0.000069 -0.000454 -0.000149 16 H 0.000000 0.000001 0.000878 0.000127 -0.001279 0.000004 13 14 15 16 1 C 0.000878 0.497704 -0.051948 -0.049173 2 H 0.000127 -0.044349 0.001971 -0.000881 3 C -0.000028 -0.074900 0.000306 0.002064 4 H 0.000001 0.000060 0.001578 0.000024 5 H 0.000000 0.002038 -0.000002 -0.000052 6 C 0.002064 -0.004449 0.000110 -0.000028 7 H -0.000052 -0.000015 0.000001 0.000000 8 H 0.000024 0.000177 -0.000016 0.000001 9 C -0.049173 -0.064106 0.001141 0.000878 10 H -0.000881 0.001748 -0.000069 0.000127 11 C 0.391552 -0.008932 -0.000454 -0.001279 12 H -0.023697 -0.000454 -0.000149 0.000004 13 H 0.464625 -0.001279 0.000004 -0.000125 14 C -0.001279 5.280795 0.396113 0.391552 15 H 0.000004 0.396113 0.465575 -0.023697 16 H -0.000125 0.391552 -0.023697 0.464625 Mulliken charges: 1 1 C -0.345692 2 H 0.241851 3 C -0.372193 4 H 0.207893 5 H 0.214349 6 C -0.372192 7 H 0.214349 8 H 0.207893 9 C -0.345692 10 H 0.241851 11 C -0.371705 12 H 0.209537 13 H 0.215960 14 C -0.371704 15 H 0.209537 16 H 0.215960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.103841 3 C 0.050049 6 C 0.050050 9 C -0.103841 11 C 0.053792 14 C 0.053792 Electronic spatial extent (au): = 591.8625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1645 Z= 0.3100 Tot= 0.3510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0904 YY= -36.9521 ZZ= -36.6461 XY= 0.0001 XZ= 0.0000 YZ= -0.0978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1942 YY= 1.9441 ZZ= 2.2501 XY= 0.0001 XZ= 0.0000 YZ= -0.0978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 2.4461 ZZZ= -0.1761 XYY= 0.0001 XXY= -2.2177 XXZ= -5.9699 XZZ= 0.0000 YZZ= 0.2193 YYZ= 2.8318 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.4666 YYYY= -330.2899 ZZZZ= -90.9890 XXXY= 0.0017 XXXZ= -0.0001 YYYX= -0.0004 YYYZ= 0.5898 ZZZX= 0.0000 ZZZY= -0.2380 XXYY= -104.4398 XXZZ= -74.8092 YYZZ= -71.6497 XXYZ= -1.2860 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.286530696419D+02 E-N=-9.952545271121D+02 KE= 2.310941396017D+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 -0.136939856 -0.009883119 -0.096338758 2 1 -0.043040952 -0.011023220 -0.030749262 3 6 0.002606112 0.028379727 -0.011726289 4 1 0.005429457 0.006058999 0.004309465 5 1 0.016097931 0.003782679 0.009258590 6 6 0.002525102 0.028353582 -0.011804589 7 1 -0.009670843 -0.004252281 -0.015734142 8 1 -0.005855547 0.002539910 -0.006635369 9 6 0.092175929 0.061563038 0.125877005 10 1 0.031841104 0.012327085 0.041877716 11 6 0.032164263 -0.049441148 0.007002091 12 1 -0.003174159 -0.003940557 -0.005818413 13 1 -0.009324526 -0.006399467 -0.008018521 14 6 0.009063655 -0.056643611 -0.015402620 15 1 0.006685162 -0.000865928 0.003744251 16 1 0.009417168 -0.000555691 0.010158842 ------------------------------------------------------------------- Cartesian Forces: Max 0.136939856 RMS 0.038850225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105098743 RMS 0.031806496 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 0.03873 0.04297 0.05172 0.05189 Eigenvalues --- 0.05214 0.05318 0.05656 0.06086 0.07336 Eigenvalues --- 0.07616 0.07683 0.08000 0.08241 0.08803 Eigenvalues --- 0.08816 0.10244 0.10367 0.12375 0.15991 Eigenvalues --- 0.15999 0.17496 0.21965 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36058 0.36368 0.36368 0.38790 0.41460 Eigenvalues --- 0.42610 0.437541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D17 D38 D39 D41 D42 1 0.22668 0.22559 0.22332 0.22332 0.22105 D16 D20 D19 D14 D18 1 0.22000 0.22000 0.21333 0.19994 0.19994 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00000 0.00000 -0.01840 0.05656 2 R2 -0.06664 -0.06664 0.00000 0.01811 3 R3 0.06664 0.06664 0.02522 0.01925 4 R4 -0.00349 -0.00349 -0.00005 0.01925 5 R5 -0.00421 -0.00421 0.00000 0.03304 6 R6 0.57841 0.57841 0.06479 0.03358 7 R7 -0.00421 -0.00421 0.00000 0.03873 8 R8 -0.00349 -0.00349 0.06595 0.04297 9 R9 -0.06664 -0.06664 0.00975 0.05172 10 R10 0.00000 0.00000 0.00000 0.05189 11 R11 0.06664 0.06664 0.00000 0.05214 12 R12 0.00349 0.00349 -0.00340 0.05318 13 R13 0.00421 0.00421 0.00000 0.00753 14 R14 -0.57841 -0.57841 0.00404 0.06086 15 R15 0.00349 0.00349 0.00000 0.07336 16 R16 0.00421 0.00421 -0.00812 0.07616 17 A1 0.01324 0.01324 0.00332 0.07683 18 A2 -0.01331 -0.01331 0.00000 0.08000 19 A3 0.00007 0.00007 -0.00124 0.08241 20 A4 0.02993 0.02993 0.00312 0.08803 21 A5 0.03854 0.03854 0.00000 0.08816 22 A6 -0.11277 -0.11277 0.00000 0.10244 23 A7 0.02871 0.02871 -0.07508 0.10367 24 A8 -0.00916 -0.00916 0.00000 0.12375 25 A9 -0.03849 -0.03849 0.00049 0.15991 26 A10 -0.03849 -0.03849 0.00000 0.15999 27 A11 -0.00916 -0.00916 0.00000 0.17496 28 A12 -0.11277 -0.11277 0.05032 0.21965 29 A13 0.02871 0.02871 -0.00077 0.36028 30 A14 0.03854 0.03854 -0.00269 0.36030 31 A15 0.02993 0.02993 -0.00032 0.36030 32 A16 0.01324 0.01324 -0.00273 0.36030 33 A17 0.00007 0.00007 0.00068 0.36056 34 A18 -0.01331 -0.01331 -0.00321 0.36058 35 A19 -0.02507 -0.02507 -0.00001 0.36058 36 A20 -0.01868 -0.01868 -0.00321 0.36058 37 A21 0.11296 0.11296 -0.00043 0.36368 38 A22 -0.02088 -0.02088 -0.01694 0.36368 39 A23 0.00810 0.00810 0.00000 0.38790 40 A24 0.03634 0.03634 0.00000 0.41460 41 A25 0.11296 0.11296 -0.00949 0.42610 42 A26 -0.02507 -0.02507 -0.06476 0.43754 43 A27 -0.01868 -0.01868 0.000001000.00000 44 A28 0.00810 0.00810 0.000001000.00000 45 A29 0.03634 0.03634 0.000001000.00000 46 A30 -0.02088 -0.02088 0.000001000.00000 47 D1 -0.01256 -0.01256 0.000001000.00000 48 D2 0.16353 0.16353 0.000001000.00000 49 D3 0.05725 0.05725 0.000001000.00000 50 D4 -0.01284 -0.01284 0.000001000.00000 51 D5 0.16326 0.16326 0.000001000.00000 52 D6 0.05697 0.05697 0.000001000.00000 53 D7 0.05630 0.05630 0.000001000.00000 54 D8 -0.01475 -0.01475 0.000001000.00000 55 D9 0.16668 0.16668 0.000001000.00000 56 D10 0.05674 0.05674 0.000001000.00000 57 D11 -0.01431 -0.01431 0.000001000.00000 58 D12 0.16712 0.16712 0.000001000.00000 59 D13 -0.00220 -0.00220 0.000001000.00000 60 D14 -0.00682 -0.00682 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.00462 0.00462 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 0.00682 0.00682 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 -0.00462 -0.00462 0.000001000.00000 67 D21 0.00220 0.00220 0.000001000.00000 68 D22 -0.05725 -0.05725 0.000001000.00000 69 D23 -0.05697 -0.05697 0.000001000.00000 70 D24 -0.16353 -0.16353 0.000001000.00000 71 D25 -0.16326 -0.16326 0.000001000.00000 72 D26 0.01256 0.01256 0.000001000.00000 73 D27 0.01284 0.01284 0.000001000.00000 74 D28 0.01431 0.01431 0.000001000.00000 75 D29 -0.16712 -0.16712 0.000001000.00000 76 D30 -0.05674 -0.05674 0.000001000.00000 77 D31 0.01475 0.01475 0.000001000.00000 78 D32 -0.16668 -0.16668 0.000001000.00000 79 D33 -0.05630 -0.05630 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01211 0.01211 0.000001000.00000 82 D36 0.01070 0.01070 0.000001000.00000 83 D37 -0.01211 -0.01211 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00140 -0.00140 0.000001000.00000 86 D40 -0.01070 -0.01070 0.000001000.00000 87 D41 0.00141 0.00141 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=6.201829281D-02 Lambda=-1.07751158D-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)= 0.03353256 RMS(Int)= 0.00288708 Iteration 2 RMS(Cart)= 0.00407697 RMS(Int)= 0.00026943 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00026943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03510 -0.02396 0.00000 -0.00257 -0.00257 2.03253 R2 2.67364 -0.05026 0.00000 -0.02750 -0.02751 2.64613 R3 2.66454 -0.07807 0.00000 0.01560 0.01561 2.68014 R4 2.04035 -0.00312 0.00000 -0.00153 -0.00153 2.03882 R5 2.03991 -0.00380 0.00000 -0.00185 -0.00185 2.03805 R6 4.48219 0.08146 0.00000 0.22733 0.22740 4.70959 R7 2.03991 -0.00380 0.00000 -0.00185 -0.00185 2.03805 R8 2.04035 -0.00312 0.00000 -0.00153 -0.00153 2.03882 R9 2.67364 -0.05026 0.00000 -0.02750 -0.02751 2.64613 R10 2.03510 -0.02396 0.00000 -0.00257 -0.00257 2.03253 R11 2.66454 -0.07807 0.00000 0.01560 0.01560 2.68014 R12 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04105 R13 2.03991 -0.00529 0.00000 0.00087 0.00087 2.04078 R14 4.54832 0.10510 0.00000 -0.16478 -0.16485 4.38348 R15 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04105 R16 2.03991 -0.00529 0.00000 0.00087 0.00087 2.04078 A1 2.05157 -0.02300 0.00000 0.00163 0.00162 2.05319 A2 2.05303 -0.02361 0.00000 -0.00760 -0.00761 2.04542 A3 2.17852 0.04636 0.00000 0.00589 0.00589 2.18442 A4 2.07559 -0.00937 0.00000 0.00829 0.00770 2.08329 A5 2.09475 -0.00829 0.00000 0.01174 0.01119 2.10594 A6 1.43915 0.04241 0.00000 -0.02782 -0.02785 1.41130 A7 1.94602 0.01425 0.00000 0.01219 0.01175 1.95777 A8 1.91793 -0.04768 0.00000 -0.01382 -0.01368 1.90426 A9 1.90808 0.00814 0.00000 -0.01194 -0.01180 1.89627 A10 1.90807 0.00814 0.00000 -0.01194 -0.01180 1.89627 A11 1.91794 -0.04768 0.00000 -0.01382 -0.01367 1.90427 A12 1.43915 0.04241 0.00000 -0.02782 -0.02785 1.41130 A13 1.94601 0.01425 0.00000 0.01219 0.01175 1.95777 A14 2.09475 -0.00829 0.00000 0.01174 0.01119 2.10594 A15 2.07559 -0.00937 0.00000 0.00829 0.00770 2.08329 A16 2.05157 -0.02300 0.00000 0.00163 0.00162 2.05319 A17 2.17852 0.04636 0.00000 0.00589 0.00589 2.18442 A18 2.05303 -0.02361 0.00000 -0.00760 -0.00761 2.04542 A19 2.09083 -0.00642 0.00000 -0.00995 -0.01033 2.08049 A20 2.10968 -0.00266 0.00000 -0.00718 -0.00830 2.10138 A21 1.42617 0.03638 0.00000 0.04861 0.04852 1.47468 A22 2.00909 0.00782 0.00000 -0.00599 -0.00636 2.00273 A23 1.92453 -0.04800 0.00000 -0.00798 -0.00789 1.91664 A24 1.72728 0.01321 0.00000 0.01540 0.01574 1.74302 A25 1.42617 0.03638 0.00000 0.04861 0.04852 1.47468 A26 2.09082 -0.00642 0.00000 -0.00995 -0.01033 2.08049 A27 2.10968 -0.00266 0.00000 -0.00718 -0.00830 2.10138 A28 1.92453 -0.04800 0.00000 -0.00798 -0.00789 1.91665 A29 1.72728 0.01321 0.00000 0.01540 0.01574 1.74302 A30 2.00909 0.00782 0.00000 -0.00599 -0.00636 2.00273 D1 -3.10129 0.00401 0.00000 -0.00016 -0.00034 -3.10162 D2 -0.59844 0.00318 0.00000 0.05917 0.05931 -0.53913 D3 1.28652 0.03613 0.00000 0.03024 0.03014 1.31666 D4 0.05203 0.03063 0.00000 0.00789 0.00775 0.05979 D5 2.55488 0.02979 0.00000 0.06723 0.06740 2.62228 D6 -1.84335 0.06274 0.00000 0.03829 0.03823 -1.80512 D7 -1.29305 -0.03889 0.00000 0.00823 0.00818 -1.28487 D8 3.09362 -0.00349 0.00000 -0.00916 -0.00905 3.08457 D9 0.37431 -0.00189 0.00000 0.05537 0.05516 0.42947 D10 1.83681 -0.06552 0.00000 0.00022 0.00018 1.83699 D11 -0.05971 -0.03012 0.00000 -0.01717 -0.01705 -0.07676 D12 -2.77902 -0.02852 0.00000 0.04737 0.04716 -2.73186 D13 -2.08102 -0.00547 0.00000 -0.00281 -0.00285 -2.08387 D14 2.06109 0.00237 0.00000 -0.00121 -0.00113 2.05996 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.14107 -0.00784 0.00000 -0.00159 -0.00172 2.13935 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.06110 -0.00237 0.00000 0.00121 0.00113 -2.05996 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.14107 0.00784 0.00000 0.00159 0.00172 -2.13936 D21 2.08102 0.00547 0.00000 0.00281 0.00285 2.08387 D22 -1.28652 -0.03613 0.00000 -0.03024 -0.03014 -1.31666 D23 1.84335 -0.06274 0.00000 -0.03829 -0.03823 1.80512 D24 0.59843 -0.00317 0.00000 -0.05917 -0.05931 0.53912 D25 -2.55489 -0.02979 0.00000 -0.06723 -0.06740 -2.62229 D26 3.10128 -0.00401 0.00000 0.00016 0.00034 3.10161 D27 -0.05204 -0.03063 0.00000 -0.00789 -0.00775 -0.05980 D28 0.05970 0.03012 0.00000 0.01717 0.01705 0.07675 D29 2.77901 0.02852 0.00000 -0.04737 -0.04716 2.73185 D30 -1.83681 0.06552 0.00000 -0.00022 -0.00018 -1.83699 D31 -3.09363 0.00349 0.00000 0.00917 0.00905 -3.08458 D32 -0.37431 0.00189 0.00000 -0.05537 -0.05516 -0.42948 D33 1.29305 0.03889 0.00000 -0.00823 -0.00818 1.28486 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.07317 0.00380 0.00000 0.00568 0.00546 2.07863 D36 -2.09674 0.00015 0.00000 0.00371 0.00321 -2.09353 D37 -2.07317 -0.00380 0.00000 -0.00568 -0.00546 -2.07863 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.11327 -0.00365 0.00000 -0.00197 -0.00225 2.11103 D40 2.09674 -0.00015 0.00000 -0.00371 -0.00321 2.09352 D41 -2.11328 0.00365 0.00000 0.00197 0.00225 -2.11103 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.105099 0.000450 NO RMS Force 0.031806 0.000300 NO Maximum Displacement 0.090151 0.001800 NO RMS Displacement 0.036403 0.001200 NO Predicted change in Energy=-1.205750D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316416 1.011009 -1.516798 2 1 0 0.632961 0.981623 -2.021447 3 6 0 -0.796225 -0.183362 -0.965416 4 1 0 -1.762473 -0.193910 -0.485553 5 1 0 -0.555241 -1.133057 -1.416138 6 6 0 0.949562 0.361025 0.727797 7 1 0 1.673690 -0.438014 0.745671 8 1 0 0.478068 0.504757 1.687510 9 6 0 1.117804 1.458239 -0.125768 10 1 0 1.624806 1.290908 -1.059471 11 6 0 0.651901 2.772705 0.132312 12 1 0 0.185714 2.989579 1.082156 13 1 0 1.116735 3.621284 -0.347374 14 6 0 -0.972999 2.266014 -1.443656 15 1 0 -1.952145 2.322930 -0.991325 16 1 0 -0.767453 3.033743 -2.174819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075571 0.000000 3 C 1.400272 2.124845 0.000000 4 H 2.146247 3.078791 1.078895 0.000000 5 H 2.159673 2.500019 1.078491 1.790361 0.000000 6 C 2.657703 2.836146 2.492208 3.022467 3.015488 7 H 3.343494 3.279547 3.015484 3.658240 3.181923 8 H 3.339922 3.742694 3.022473 3.198494 3.658250 9 C 2.047429 2.013911 2.657701 3.339916 3.343494 10 H 2.013910 1.415914 2.836143 3.742689 3.279546 11 C 2.600149 2.801253 3.469930 3.874502 4.371483 12 H 3.304759 3.723476 3.901834 4.048178 4.877152 13 H 3.199220 3.162969 4.303107 4.781698 5.151846 14 C 1.418269 2.136027 2.501881 2.755441 3.424757 15 H 2.161681 3.089180 2.760131 2.574153 3.751753 16 H 2.174368 2.489153 3.437041 3.776431 4.240619 6 7 8 9 10 6 C 0.000000 7 H 1.078491 0.000000 8 H 1.078895 1.790361 0.000000 9 C 1.400271 2.159674 2.146245 0.000000 10 H 2.124844 2.500019 3.078789 1.075571 0.000000 11 C 2.501880 3.424760 2.755439 1.418270 2.136028 12 H 2.760133 3.751758 2.574153 2.161683 3.089181 13 H 3.437038 4.240619 3.776425 2.174367 2.489151 14 C 3.469933 4.371485 3.874509 2.600152 2.801254 15 H 3.901840 4.877156 4.048190 3.304764 3.723478 16 H 4.303108 5.151848 4.781702 3.199221 3.162970 11 12 13 14 15 11 C 0.000000 12 H 1.080078 0.000000 13 H 1.079933 1.819178 0.000000 14 C 2.319637 2.871565 2.721320 0.000000 15 H 2.871570 3.051915 3.393880 1.080078 0.000000 16 H 2.721316 3.393871 2.689781 1.079934 1.819178 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 1.023715 -0.014530 0.427051 2 1 0 0.707957 -0.026787 1.455156 3 6 0 1.246087 -1.247197 -0.198924 4 1 0 1.599226 -1.266853 -1.218199 5 1 0 1.590937 -2.097540 0.367765 6 6 0 -1.246120 -1.247166 -0.198924 7 1 0 -1.590986 -2.097504 0.367765 8 1 0 -1.599267 -1.266811 -1.218196 9 6 0 -1.023715 -0.014506 0.427051 10 1 0 -0.707957 -0.026771 1.455156 11 6 0 -1.159802 1.253221 -0.194109 12 1 0 -1.525937 1.306280 -1.208849 13 1 0 -1.344866 2.135844 0.400016 14 6 0 1.159835 1.253192 -0.194108 15 1 0 1.525978 1.306241 -1.208847 16 1 0 1.344915 2.135814 0.400014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3270188 3.8479192 2.3607392 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 227.9454709430 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004200 0.000000 -0.000003 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) = -231.461944083 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.117997050 -0.047705548 -0.075972597 2 1 -0.034742341 -0.008695158 -0.025800962 3 6 -0.010984046 0.042282725 -0.042128740 4 1 0.005033985 0.005135814 0.005172548 5 1 0.018178206 0.002517334 0.012396455 6 6 0.026955917 0.054112514 -0.005330982 7 1 -0.012231689 -0.006964890 -0.017097557 8 1 -0.006401882 0.001569693 -0.005918578 9 6 0.084717540 0.015507988 0.120637050 10 1 0.026572952 0.010424672 0.033667914 11 6 -0.004918645 -0.030173973 -0.010880385 12 1 -0.001631450 -0.003766175 -0.005501666 13 1 -0.005252273 -0.007091391 -0.005011887 14 6 0.019498818 -0.022559056 0.012801943 15 1 0.006359068 -0.001274319 0.002248419 16 1 0.006842889 -0.003320231 0.006719025 ------------------------------------------------------------------- Cartesian Forces: Max 0.120637050 RMS 0.034984849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089633013 RMS 0.027204131 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 --- -0.15692 0.00741 0.01817 0.01925 0.01996 Eigenvalues --- 0.03308 0.03659 0.03956 0.05037 0.05042 Eigenvalues --- 0.05211 0.05465 0.05560 0.05948 0.07364 Eigenvalues --- 0.07678 0.07767 0.07940 0.08146 0.08521 Eigenvalues --- 0.08683 0.10272 0.10899 0.12307 0.15977 Eigenvalues --- 0.15997 0.17545 0.21753 0.35958 0.36030 Eigenvalues --- 0.36030 0.36030 0.36037 0.36056 0.36058 Eigenvalues --- 0.36058 0.36075 0.36368 0.37017 0.38896 Eigenvalues --- 0.41447 0.436501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R6 D12 D29 D32 1 0.57163 -0.56958 -0.17239 0.17239 0.17224 D9 D25 D5 D2 D24 1 -0.17224 0.17159 -0.17159 -0.17147 0.17147 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00008 -0.00008 -0.02680 -0.15692 2 R2 -0.06568 0.06568 0.00000 0.00741 3 R3 0.06598 -0.06598 0.00000 0.01817 4 R4 -0.00342 0.00342 0.00000 0.01925 5 R5 -0.00412 0.00412 -0.00907 0.01996 6 R6 0.56958 -0.56958 0.00000 0.03308 7 R7 -0.00412 0.00412 -0.02186 0.03659 8 R8 -0.00342 0.00342 0.00000 0.03956 9 R9 -0.06568 0.06568 0.02198 0.05037 10 R10 0.00008 -0.00008 0.00000 0.05042 11 R11 0.06598 -0.06598 0.05631 0.05211 12 R12 0.00345 -0.00345 0.00000 0.05465 13 R13 0.00415 -0.00415 0.02795 0.05560 14 R14 -0.57163 0.57163 -0.00216 0.05948 15 R15 0.00345 -0.00345 0.00000 0.07364 16 R16 0.00415 -0.00415 0.00135 0.07678 17 A1 0.01327 -0.01327 -0.00517 0.07767 18 A2 -0.01286 0.01286 0.00000 0.07940 19 A3 -0.00041 0.00041 -0.00461 0.08146 20 A4 0.02686 -0.02686 -0.00319 0.08521 21 A5 0.03473 -0.03473 0.00000 0.08683 22 A6 -0.11154 0.11154 0.00000 0.10272 23 A7 0.02889 -0.02889 -0.07452 0.10899 24 A8 -0.00756 0.00756 0.00000 0.12307 25 A9 -0.04509 0.04509 0.00113 0.15977 26 A10 -0.04509 0.04509 0.00000 0.15997 27 A11 -0.00756 0.00756 0.00000 0.17545 28 A12 -0.11154 0.11154 0.04060 0.21753 29 A13 0.02889 -0.02889 0.00171 0.35958 30 A14 0.03473 -0.03473 -0.00002 0.36030 31 A15 0.02686 -0.02686 -0.00002 0.36030 32 A16 0.01327 -0.01327 -0.00314 0.36030 33 A17 -0.00041 0.00041 -0.00096 0.36037 34 A18 -0.01286 0.01286 -0.00150 0.36056 35 A19 -0.02793 0.02793 0.00000 0.36058 36 A20 -0.02453 0.02453 0.00002 0.36058 37 A21 0.11094 -0.11094 -0.00598 0.36075 38 A22 -0.02495 0.02495 0.00000 0.36368 39 A23 0.00870 -0.00870 -0.02027 0.37017 40 A24 0.04452 -0.04452 0.00000 0.38896 41 A25 0.11094 -0.11094 0.00000 0.41447 42 A26 -0.02793 0.02793 -0.05811 0.43650 43 A27 -0.02453 0.02453 0.000001000.00000 44 A28 0.00869 -0.00869 0.000001000.00000 45 A29 0.04452 -0.04452 0.000001000.00000 46 A30 -0.02495 0.02495 0.000001000.00000 47 D1 -0.01313 0.01313 0.000001000.00000 48 D2 0.17147 -0.17147 0.000001000.00000 49 D3 0.05562 -0.05562 0.000001000.00000 50 D4 -0.01301 0.01301 0.000001000.00000 51 D5 0.17159 -0.17159 0.000001000.00000 52 D6 0.05574 -0.05574 0.000001000.00000 53 D7 0.05608 -0.05608 0.000001000.00000 54 D8 -0.01323 0.01323 0.000001000.00000 55 D9 0.17224 -0.17224 0.000001000.00000 56 D10 0.05623 -0.05623 0.000001000.00000 57 D11 -0.01308 0.01308 0.000001000.00000 58 D12 0.17239 -0.17239 0.000001000.00000 59 D13 -0.00332 0.00332 0.000001000.00000 60 D14 -0.00581 0.00581 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.00250 -0.00250 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 0.00581 -0.00581 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 -0.00250 0.00250 0.000001000.00000 67 D21 0.00332 -0.00332 0.000001000.00000 68 D22 -0.05562 0.05562 0.000001000.00000 69 D23 -0.05574 0.05574 0.000001000.00000 70 D24 -0.17147 0.17147 0.000001000.00000 71 D25 -0.17159 0.17159 0.000001000.00000 72 D26 0.01313 -0.01313 0.000001000.00000 73 D27 0.01301 -0.01301 0.000001000.00000 74 D28 0.01308 -0.01308 0.000001000.00000 75 D29 -0.17239 0.17239 0.000001000.00000 76 D30 -0.05623 0.05623 0.000001000.00000 77 D31 0.01323 -0.01323 0.000001000.00000 78 D32 -0.17224 0.17224 0.000001000.00000 79 D33 -0.05608 0.05608 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01079 -0.01079 0.000001000.00000 82 D36 0.00928 -0.00928 0.000001000.00000 83 D37 -0.01079 0.01079 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00151 0.00151 0.000001000.00000 86 D40 -0.00928 0.00928 0.000001000.00000 87 D41 0.00151 -0.00151 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.450272176D-03 Lambda=-8.08723627D-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)= 0.06940718 RMS(Int)= 0.00300523 Iteration 2 RMS(Cart)= 0.00401323 RMS(Int)= 0.00043817 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00043813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 -0.01832 0.00000 -0.01171 -0.01171 2.02083 R2 2.64613 -0.07069 0.00000 -0.03160 -0.03160 2.61453 R3 2.68014 -0.04421 0.00000 -0.03198 -0.03198 2.64816 R4 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R5 2.03805 -0.00334 0.00000 -0.00165 -0.00165 2.03640 R6 4.70959 0.08963 0.00000 0.09723 0.09722 4.80681 R7 2.03805 -0.00334 0.00000 -0.00165 -0.00165 2.03640 R8 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R9 2.64613 -0.07069 0.00000 -0.03160 -0.03160 2.61453 R10 2.03253 -0.01832 0.00000 -0.01171 -0.01171 2.02083 R11 2.68014 -0.04421 0.00000 -0.03198 -0.03198 2.64816 R12 2.04105 -0.00489 0.00000 -0.00355 -0.00355 2.03750 R13 2.04078 -0.00561 0.00000 -0.00409 -0.00409 2.03669 R14 4.38348 0.06427 0.00000 0.21768 0.21769 4.60116 R15 2.04105 -0.00489 0.00000 -0.00355 -0.00355 2.03750 R16 2.04078 -0.00561 0.00000 -0.00409 -0.00409 2.03669 A1 2.05319 -0.01911 0.00000 -0.01648 -0.01682 2.03637 A2 2.04542 -0.01696 0.00000 -0.01048 -0.01083 2.03459 A3 2.18442 0.03569 0.00000 0.02622 0.02608 2.21050 A4 2.08329 -0.00611 0.00000 -0.01092 -0.00972 2.07357 A5 2.10594 -0.00472 0.00000 -0.00999 -0.01095 2.09500 A6 1.41130 0.02961 0.00000 0.06548 0.06481 1.47611 A7 1.95777 0.01197 0.00000 0.00846 0.00808 1.96584 A8 1.90426 -0.04108 0.00000 -0.05517 -0.05511 1.84914 A9 1.89627 0.00715 0.00000 0.01046 0.01090 1.90717 A10 1.89627 0.00715 0.00000 0.01046 0.01090 1.90717 A11 1.90427 -0.04108 0.00000 -0.05518 -0.05511 1.84915 A12 1.41130 0.02961 0.00000 0.06548 0.06481 1.47611 A13 1.95777 0.01197 0.00000 0.00846 0.00808 1.96584 A14 2.10594 -0.00472 0.00000 -0.00999 -0.01095 2.09500 A15 2.08329 -0.00611 0.00000 -0.01092 -0.00972 2.07357 A16 2.05319 -0.01911 0.00000 -0.01648 -0.01682 2.03637 A17 2.18442 0.03569 0.00000 0.02622 0.02608 2.21050 A18 2.04542 -0.01696 0.00000 -0.01048 -0.01083 2.03459 A19 2.08049 -0.00644 0.00000 -0.00531 -0.00449 2.07600 A20 2.10138 -0.00434 0.00000 -0.00256 -0.00294 2.09844 A21 1.47468 0.03637 0.00000 0.04228 0.04157 1.51626 A22 2.00273 0.00756 0.00000 0.01025 0.00994 2.01267 A23 1.91664 -0.04087 0.00000 -0.05620 -0.05610 1.86054 A24 1.74302 0.00998 0.00000 0.00752 0.00782 1.75084 A25 1.47468 0.03637 0.00000 0.04228 0.04157 1.51625 A26 2.08049 -0.00644 0.00000 -0.00531 -0.00449 2.07600 A27 2.10138 -0.00434 0.00000 -0.00256 -0.00294 2.09845 A28 1.91665 -0.04087 0.00000 -0.05620 -0.05610 1.86054 A29 1.74302 0.00998 0.00000 0.00752 0.00782 1.75084 A30 2.00273 0.00756 0.00000 0.01025 0.00994 2.01266 D1 -3.10162 0.00152 0.00000 0.02098 0.02084 -3.08078 D2 -0.53913 0.00751 0.00000 -0.00046 -0.00021 -0.53933 D3 1.31666 0.03270 0.00000 0.04901 0.04907 1.36573 D4 0.05979 0.02560 0.00000 0.06676 0.06672 0.12651 D5 2.62228 0.03159 0.00000 0.04532 0.04567 2.66796 D6 -1.80512 0.05678 0.00000 0.09479 0.09495 -1.71017 D7 -1.28487 -0.03031 0.00000 -0.06101 -0.06097 -1.34584 D8 3.08457 -0.00303 0.00000 -0.01952 -0.01934 3.06522 D9 0.42947 0.00236 0.00000 -0.02778 -0.02784 0.40162 D10 1.83699 -0.05432 0.00000 -0.10666 -0.10688 1.73011 D11 -0.07676 -0.02704 0.00000 -0.06517 -0.06525 -0.14201 D12 -2.73186 -0.02164 0.00000 -0.07343 -0.07375 -2.80561 D13 -2.08387 -0.00384 0.00000 -0.00894 -0.00985 -2.09372 D14 2.05996 0.00253 0.00000 0.00842 0.00723 2.06719 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.13935 -0.00637 0.00000 -0.01736 -0.01708 2.12227 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.05996 -0.00253 0.00000 -0.00842 -0.00723 -2.06719 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.13936 0.00637 0.00000 0.01736 0.01708 -2.12227 D21 2.08387 0.00384 0.00000 0.00894 0.00985 2.09372 D22 -1.31666 -0.03270 0.00000 -0.04901 -0.04907 -1.36573 D23 1.80512 -0.05678 0.00000 -0.09479 -0.09495 1.71017 D24 0.53912 -0.00751 0.00000 0.00046 0.00021 0.53933 D25 -2.62229 -0.03159 0.00000 -0.04532 -0.04567 -2.66796 D26 3.10161 -0.00152 0.00000 -0.02098 -0.02084 3.08077 D27 -0.05980 -0.02560 0.00000 -0.06675 -0.06672 -0.12652 D28 0.07675 0.02704 0.00000 0.06517 0.06525 0.14200 D29 2.73185 0.02164 0.00000 0.07343 0.07375 2.80560 D30 -1.83699 0.05432 0.00000 0.10666 0.10688 -1.73011 D31 -3.08458 0.00303 0.00000 0.01952 0.01935 -3.06523 D32 -0.42948 -0.00236 0.00000 0.02778 0.02784 -0.40163 D33 1.28486 0.03031 0.00000 0.06101 0.06098 1.34584 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.07863 0.00249 0.00000 0.00443 0.00370 2.08233 D36 -2.09353 -0.00076 0.00000 -0.00345 -0.00387 -2.09740 D37 -2.07863 -0.00249 0.00000 -0.00443 -0.00370 -2.08233 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.11103 -0.00325 0.00000 -0.00789 -0.00757 2.10345 D40 2.09352 0.00076 0.00000 0.00345 0.00387 2.09740 D41 -2.11103 0.00325 0.00000 0.00789 0.00757 -2.10346 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.089633 0.000450 NO RMS Force 0.027204 0.000300 NO Maximum Displacement 0.272708 0.001800 NO RMS Displacement 0.071344 0.001200 NO Predicted change in Energy=-9.041438D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399963 0.988789 -1.596174 2 1 0 0.505530 0.943391 -2.163258 3 6 0 -0.811218 -0.183747 -0.987696 4 1 0 -1.748639 -0.191519 -0.454778 5 1 0 -0.583514 -1.134875 -1.440204 6 6 0 0.970608 0.371878 0.740470 7 1 0 1.696627 -0.423863 0.771273 8 1 0 0.448299 0.493552 1.675997 9 6 0 1.198604 1.487267 -0.045747 10 1 0 1.769117 1.337413 -0.937724 11 6 0 0.697423 2.778294 0.168357 12 1 0 0.178025 2.990397 1.089092 13 1 0 1.165345 3.627130 -0.302929 14 6 0 -1.008172 2.246440 -1.485874 15 1 0 -1.959140 2.323964 -0.983716 16 1 0 -0.810643 3.010962 -2.219408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069376 0.000000 3 C 1.383552 2.094329 0.000000 4 H 2.124815 3.047656 1.078341 0.000000 5 H 2.137280 2.455202 1.077616 1.794018 0.000000 6 C 2.778300 2.995758 2.543655 3.023299 3.072611 7 H 3.463536 3.449576 3.072607 3.664293 3.255028 8 H 3.416418 3.865943 3.023305 3.136250 3.664303 9 C 2.282043 2.293470 2.778297 3.416412 3.463536 10 H 2.293470 1.803840 2.995756 3.865938 3.449575 11 C 2.742290 2.973234 3.519395 3.897603 4.420538 12 H 3.398699 3.856847 3.920055 4.027425 4.898484 13 H 3.329191 3.331461 4.347239 4.805875 5.198903 14 C 1.401346 2.109047 2.488530 2.748653 3.408183 15 H 2.142156 3.061356 2.757962 2.579097 3.750240 16 H 2.155519 2.451594 3.423928 3.774870 4.224537 6 7 8 9 10 6 C 0.000000 7 H 1.077617 0.000000 8 H 1.078341 1.794018 0.000000 9 C 1.383551 2.137281 2.124813 0.000000 10 H 2.094329 2.455203 3.047655 1.069376 0.000000 11 C 2.488530 3.408186 2.748652 1.401347 2.109048 12 H 2.757964 3.750244 2.579096 2.142157 3.061357 13 H 3.423926 4.224537 3.774866 2.155519 2.451593 14 C 3.519398 4.420540 3.897609 2.742292 2.973236 15 H 3.920061 4.898487 4.027437 3.398705 3.856851 16 H 4.347240 5.198904 4.805879 3.329192 3.331462 11 12 13 14 15 11 C 0.000000 12 H 1.078199 0.000000 13 H 1.077768 1.821524 0.000000 14 C 2.434831 2.931038 2.833697 0.000000 15 H 2.931043 3.050925 3.453132 1.078199 0.000000 16 H 2.833693 3.453123 2.820830 1.077768 1.821524 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 1.141021 -0.010882 0.423415 2 1 0 0.901920 -0.019135 1.465685 3 6 0 1.271820 -1.242300 -0.193608 4 1 0 1.568114 -1.275366 -1.229918 5 1 0 1.627505 -2.091287 0.366719 6 6 0 -1.271834 -1.242288 -0.193608 7 1 0 -1.627523 -2.091274 0.366718 8 1 0 -1.568136 -1.275349 -1.229916 9 6 0 -1.141021 -0.010873 0.423415 10 1 0 -0.901920 -0.019127 1.465685 11 6 0 -1.217408 1.245647 -0.192294 12 1 0 -1.525452 1.303387 -1.223938 13 1 0 -1.410406 2.127576 0.396379 14 6 0 1.217423 1.245635 -0.192294 15 1 0 1.525473 1.303371 -1.223937 16 1 0 1.410424 2.127565 0.396377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3568194 3.5255656 2.2441672 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 224.6967836433 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000962 0.000000 -0.000004 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=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) = -231.525302348 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 -0.064205143 -0.014824340 -0.039358661 2 1 -0.008051472 -0.002922938 -0.012515523 3 6 -0.009896848 0.024862680 -0.018258251 4 1 0.004705158 0.002772633 0.005289362 5 1 0.016283927 0.001909523 0.011040250 6 6 0.009586190 0.030937156 0.000638428 7 1 -0.010789966 -0.006532491 -0.015218302 8 1 -0.005795965 -0.000501994 -0.004895244 9 6 0.040805187 0.017922178 0.062489071 10 1 0.012657471 0.003534678 0.007569797 11 6 -0.003330346 -0.028135682 -0.007110765 12 1 -0.002652944 -0.001408551 -0.004653959 13 1 -0.006240245 -0.005138437 -0.005610718 14 6 0.015316489 -0.022320222 0.010974728 15 1 0.004811672 0.000919291 0.002586046 16 1 0.006796837 -0.001073484 0.007033740 ------------------------------------------------------------------- Cartesian Forces: Max 0.064205143 RMS 0.018929545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031973419 RMS 0.012377467 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 --- -0.17291 0.00680 0.01823 0.01931 0.02044 Eigenvalues --- 0.02900 0.03276 0.04364 0.05174 0.05446 Eigenvalues --- 0.05676 0.05709 0.05995 0.07083 0.07247 Eigenvalues --- 0.07736 0.07891 0.07925 0.08267 0.08320 Eigenvalues --- 0.08466 0.10232 0.12239 0.15914 0.15967 Eigenvalues --- 0.16155 0.17759 0.32409 0.36013 0.36029 Eigenvalues --- 0.36030 0.36030 0.36050 0.36056 0.36058 Eigenvalues --- 0.36058 0.36368 0.36369 0.39219 0.39617 Eigenvalues --- 0.41611 0.497621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R6 D12 D29 D32 1 0.57560 -0.57273 -0.17046 0.17046 0.16974 D9 D25 D5 D2 D24 1 -0.16974 0.16797 -0.16796 -0.16783 0.16783 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00011 -0.00011 -0.01174 -0.17291 2 R2 -0.06577 0.06577 0.00000 0.00680 3 R3 0.06624 -0.06624 0.00000 0.01823 4 R4 -0.00344 0.00344 0.00000 0.01931 5 R5 -0.00414 0.00414 0.00043 0.02044 6 R6 0.57273 -0.57273 -0.01805 0.02900 7 R7 -0.00414 0.00414 0.00000 0.03276 8 R8 -0.00344 0.00344 0.00000 0.04364 9 R9 -0.06577 0.06577 -0.01134 0.05174 10 R10 0.00011 -0.00011 0.00000 0.05446 11 R11 0.06624 -0.06624 -0.00451 0.05676 12 R12 0.00348 -0.00348 0.00000 0.05709 13 R13 0.00419 -0.00419 -0.00199 0.05995 14 R14 -0.57560 0.57560 0.00159 0.07083 15 R15 0.00348 -0.00348 0.00000 0.07247 16 R16 0.00419 -0.00419 0.00000 0.07736 17 A1 0.01316 -0.01316 0.00420 0.07891 18 A2 -0.01272 0.01272 0.00282 0.07925 19 A3 -0.00042 0.00042 -0.00050 0.08267 20 A4 0.02608 -0.02608 0.00000 0.08320 21 A5 0.04001 -0.04001 -0.00825 0.08466 22 A6 -0.11160 0.11160 0.00000 0.10232 23 A7 0.02825 -0.02825 0.00000 0.12239 24 A8 -0.00770 0.00770 0.00858 0.15914 25 A9 -0.04526 0.04526 0.00000 0.15967 26 A10 -0.04526 0.04526 -0.01930 0.16155 27 A11 -0.00770 0.00770 0.00000 0.17759 28 A12 -0.11160 0.11160 0.01440 0.32409 29 A13 0.02825 -0.02825 -0.00256 0.36013 30 A14 0.04001 -0.04001 -0.00166 0.36029 31 A15 0.02608 -0.02608 0.00000 0.36030 32 A16 0.01316 -0.01316 0.00000 0.36030 33 A17 -0.00042 0.00042 -0.00229 0.36050 34 A18 -0.01272 0.01272 0.00059 0.36056 35 A19 -0.02548 0.02548 -0.00001 0.36058 36 A20 -0.02731 0.02731 0.00000 0.36058 37 A21 0.11100 -0.11100 -0.00001 0.36368 38 A22 -0.02337 0.02337 0.00204 0.36369 39 A23 0.00836 -0.00836 0.00000 0.39219 40 A24 0.04436 -0.04436 -0.00383 0.39617 41 A25 0.11100 -0.11100 0.00000 0.41611 42 A26 -0.02548 0.02548 -0.04553 0.49762 43 A27 -0.02731 0.02731 0.000001000.00000 44 A28 0.00836 -0.00836 0.000001000.00000 45 A29 0.04436 -0.04436 0.000001000.00000 46 A30 -0.02337 0.02337 0.000001000.00000 47 D1 -0.01343 0.01343 0.000001000.00000 48 D2 0.16783 -0.16783 0.000001000.00000 49 D3 0.05474 -0.05474 0.000001000.00000 50 D4 -0.01330 0.01330 0.000001000.00000 51 D5 0.16796 -0.16796 0.000001000.00000 52 D6 0.05488 -0.05488 0.000001000.00000 53 D7 0.05505 -0.05505 0.000001000.00000 54 D8 -0.01404 0.01404 0.000001000.00000 55 D9 0.16974 -0.16974 0.000001000.00000 56 D10 0.05577 -0.05577 0.000001000.00000 57 D11 -0.01332 0.01332 0.000001000.00000 58 D12 0.17046 -0.17046 0.000001000.00000 59 D13 0.00055 -0.00055 0.000001000.00000 60 D14 -0.00374 0.00374 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.00429 -0.00429 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 0.00374 -0.00374 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 -0.00429 0.00429 0.000001000.00000 67 D21 -0.00055 0.00055 0.000001000.00000 68 D22 -0.05474 0.05474 0.000001000.00000 69 D23 -0.05488 0.05488 0.000001000.00000 70 D24 -0.16783 0.16783 0.000001000.00000 71 D25 -0.16797 0.16797 0.000001000.00000 72 D26 0.01343 -0.01343 0.000001000.00000 73 D27 0.01330 -0.01330 0.000001000.00000 74 D28 0.01332 -0.01332 0.000001000.00000 75 D29 -0.17046 0.17046 0.000001000.00000 76 D30 -0.05577 0.05577 0.000001000.00000 77 D31 0.01404 -0.01404 0.000001000.00000 78 D32 -0.16974 0.16974 0.000001000.00000 79 D33 -0.05505 0.05505 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00870 -0.00870 0.000001000.00000 82 D36 0.00604 -0.00604 0.000001000.00000 83 D37 -0.00870 0.00870 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00266 0.00266 0.000001000.00000 86 D40 -0.00604 0.00604 0.000001000.00000 87 D41 0.00266 -0.00266 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=7.931505998D-04 Lambda=-1.73972348D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05822362 RMS(Int)= 0.00315781 Iteration 2 RMS(Cart)= 0.00331777 RMS(Int)= 0.00123578 Iteration 3 RMS(Cart)= 0.00001675 RMS(Int)= 0.00123572 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02083 -0.00006 0.00000 0.01792 0.01792 2.03875 R2 2.61453 -0.03197 0.00000 -0.02106 -0.02107 2.59347 R3 2.64816 -0.03129 0.00000 -0.02870 -0.02870 2.61946 R4 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03649 R5 2.03640 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R6 4.80681 0.02950 0.00000 -0.09523 -0.09503 4.71178 R7 2.03640 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R8 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03649 R9 2.61453 -0.03197 0.00000 -0.02106 -0.02107 2.59347 R10 2.02083 -0.00006 0.00000 0.01792 0.01792 2.03875 R11 2.64816 -0.03129 0.00000 -0.02870 -0.02870 2.61946 R12 2.03750 -0.00297 0.00000 -0.00398 -0.00398 2.03353 R13 2.03669 -0.00430 0.00000 -0.00688 -0.00688 2.02981 R14 4.60116 0.01937 0.00000 0.00700 0.00680 4.60796 R15 2.03750 -0.00297 0.00000 -0.00398 -0.00398 2.03353 R16 2.03669 -0.00430 0.00000 -0.00688 -0.00688 2.02981 A1 2.03637 -0.00172 0.00000 0.02468 0.02332 2.05969 A2 2.03459 -0.00254 0.00000 0.02214 0.02092 2.05550 A3 2.21050 0.00351 0.00000 -0.05205 -0.05358 2.15692 A4 2.07357 -0.00134 0.00000 0.00958 0.00997 2.08354 A5 2.09500 -0.00128 0.00000 0.00758 0.00812 2.10312 A6 1.47611 0.01240 0.00000 0.05723 0.06040 1.53651 A7 1.96584 0.00743 0.00000 0.01626 0.01331 1.97915 A8 1.84914 -0.02007 0.00000 -0.05111 -0.05235 1.79679 A9 1.90717 -0.00175 0.00000 -0.06333 -0.06593 1.84125 A10 1.90717 -0.00175 0.00000 -0.06333 -0.06593 1.84124 A11 1.84915 -0.02007 0.00000 -0.05112 -0.05236 1.79680 A12 1.47611 0.01240 0.00000 0.05723 0.06040 1.53651 A13 1.96584 0.00743 0.00000 0.01626 0.01331 1.97915 A14 2.09500 -0.00128 0.00000 0.00757 0.00812 2.10312 A15 2.07357 -0.00134 0.00000 0.00958 0.00997 2.08353 A16 2.03637 -0.00172 0.00000 0.02468 0.02332 2.05969 A17 2.21050 0.00351 0.00000 -0.05205 -0.05358 2.15692 A18 2.03459 -0.00254 0.00000 0.02214 0.02092 2.05550 A19 2.07600 -0.00109 0.00000 0.01054 0.01039 2.08640 A20 2.09844 -0.00199 0.00000 0.00369 0.00371 2.10216 A21 1.51626 0.01462 0.00000 0.03716 0.04042 1.55667 A22 2.01267 0.00395 0.00000 0.01223 0.01029 2.02295 A23 1.86054 -0.01932 0.00000 -0.04523 -0.04658 1.81396 A24 1.75084 0.00224 0.00000 -0.04917 -0.05081 1.70003 A25 1.51625 0.01462 0.00000 0.03716 0.04042 1.55667 A26 2.07600 -0.00109 0.00000 0.01054 0.01039 2.08640 A27 2.09845 -0.00199 0.00000 0.00369 0.00371 2.10216 A28 1.86054 -0.01932 0.00000 -0.04523 -0.04658 1.81396 A29 1.75084 0.00224 0.00000 -0.04917 -0.05081 1.70002 A30 2.01266 0.00395 0.00000 0.01223 0.01029 2.02295 D1 -3.08078 -0.00340 0.00000 -0.02386 -0.02346 -3.10424 D2 -0.53933 0.00782 0.00000 0.04244 0.04211 -0.49722 D3 1.36573 0.01284 0.00000 0.00291 0.00213 1.36786 D4 0.12651 0.01099 0.00000 0.07434 0.07404 0.20055 D5 2.66796 0.02222 0.00000 0.14064 0.13961 2.80757 D6 -1.71017 0.02723 0.00000 0.10111 0.09963 -1.61054 D7 -1.34584 -0.01179 0.00000 -0.01144 -0.01157 -1.35741 D8 3.06522 0.00231 0.00000 0.01840 0.01763 3.08285 D9 0.40162 -0.00077 0.00000 -0.04659 -0.04658 0.35505 D10 1.73011 -0.02614 0.00000 -0.10947 -0.10877 1.62135 D11 -0.14201 -0.01204 0.00000 -0.07963 -0.07957 -0.22157 D12 -2.80561 -0.01513 0.00000 -0.14461 -0.14377 -2.94938 D13 -2.09372 -0.00280 0.00000 -0.02220 -0.02098 -2.11470 D14 2.06719 0.00106 0.00000 0.02323 0.02233 2.08952 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.12227 -0.00386 0.00000 -0.04543 -0.04331 2.07896 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.06719 -0.00106 0.00000 -0.02323 -0.02233 -2.08952 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.12227 0.00386 0.00000 0.04543 0.04331 -2.07896 D21 2.09372 0.00280 0.00000 0.02220 0.02098 2.11470 D22 -1.36573 -0.01284 0.00000 -0.00290 -0.00213 -1.36785 D23 1.71017 -0.02723 0.00000 -0.10110 -0.09963 1.61054 D24 0.53933 -0.00782 0.00000 -0.04244 -0.04211 0.49722 D25 -2.66796 -0.02221 0.00000 -0.14064 -0.13961 -2.80757 D26 3.08077 0.00340 0.00000 0.02386 0.02347 3.10424 D27 -0.12652 -0.01099 0.00000 -0.07434 -0.07403 -0.20055 D28 0.14200 0.01204 0.00000 0.07963 0.07957 0.22157 D29 2.80560 0.01513 0.00000 0.14462 0.14377 2.94937 D30 -1.73011 0.02614 0.00000 0.10947 0.10877 -1.62135 D31 -3.06523 -0.00231 0.00000 -0.01840 -0.01762 -3.08286 D32 -0.40163 0.00077 0.00000 0.04659 0.04658 -0.35505 D33 1.34584 0.01179 0.00000 0.01144 0.01157 1.35741 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.08233 0.00138 0.00000 0.01788 0.01732 2.09965 D36 -2.09740 -0.00069 0.00000 -0.00830 -0.00763 -2.10503 D37 -2.08233 -0.00138 0.00000 -0.01788 -0.01732 -2.09966 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.10345 -0.00207 0.00000 -0.02618 -0.02496 2.07850 D40 2.09740 0.00069 0.00000 0.00830 0.00763 2.10503 D41 -2.10346 0.00207 0.00000 0.02618 0.02496 -2.07850 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.031973 0.000450 NO RMS Force 0.012377 0.000300 NO Maximum Displacement 0.186105 0.001800 NO RMS Displacement 0.059596 0.001200 NO Predicted change in Energy=-2.662436D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416199 0.977891 -1.662209 2 1 0 0.479379 0.928458 -2.261741 3 6 0 -0.796308 -0.148975 -0.977241 4 1 0 -1.705865 -0.134801 -0.399427 5 1 0 -0.541575 -1.125536 -1.348820 6 6 0 0.950291 0.395666 0.716761 7 1 0 1.607567 -0.455372 0.735605 8 1 0 0.379049 0.515338 1.622700 9 6 0 1.264492 1.501978 -0.032132 10 1 0 1.866940 1.361138 -0.915965 11 6 0 0.702604 2.752265 0.174032 12 1 0 0.141899 2.940272 1.073056 13 1 0 1.106393 3.618100 -0.316925 14 6 0 -1.005512 2.219625 -1.482642 15 1 0 -1.929208 2.294439 -0.935679 16 1 0 -0.795656 3.024989 -2.161689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078861 0.000000 3 C 1.372404 2.106698 0.000000 4 H 2.120363 3.061702 1.077666 0.000000 5 H 2.130338 2.468737 1.075468 1.799576 0.000000 6 C 2.804600 3.062205 2.493368 2.929580 2.967550 7 H 3.449548 3.488821 2.967546 3.517086 3.068022 8 H 3.411305 3.907635 2.929585 2.976330 3.517094 9 C 2.399279 2.432382 2.804598 3.411301 3.449548 10 H 2.432382 1.980821 3.062203 3.907631 3.488819 11 C 2.787814 3.051080 3.462565 3.803252 4.347919 12 H 3.412343 3.909240 3.824578 3.877952 4.781571 13 H 3.331483 3.377815 4.271668 4.690402 5.126665 14 C 1.386159 2.116366 2.430938 2.684617 3.379829 15 H 2.133153 3.070120 2.693597 2.497730 3.713818 16 H 2.141046 2.455843 3.387766 3.730726 4.237000 6 7 8 9 10 6 C 0.000000 7 H 1.075468 0.000000 8 H 1.077666 1.799575 0.000000 9 C 1.372403 2.130338 2.120363 0.000000 10 H 2.106698 2.468738 3.061702 1.078861 0.000000 11 C 2.430938 3.379831 2.684617 1.386160 2.116366 12 H 2.693597 3.713819 2.497730 2.133154 3.070120 13 H 3.387766 4.237000 3.730725 2.141045 2.455842 14 C 3.462566 4.347919 3.803255 2.787815 3.051082 15 H 3.824581 4.781571 3.877957 3.412347 3.909243 16 H 4.271667 5.126665 4.690402 3.331483 3.377816 11 12 13 14 15 11 C 0.000000 12 H 1.076096 0.000000 13 H 1.074130 1.822565 0.000000 14 C 2.438429 2.892659 2.788328 0.000000 15 H 2.892663 2.956620 3.368948 1.076096 0.000000 16 H 2.788324 3.368940 2.715276 1.074130 1.822565 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 1.199640 -0.006692 0.450970 2 1 0 0.990411 -0.008956 1.509345 3 6 0 1.246682 -1.214329 -0.199332 4 1 0 1.488161 -1.240334 -1.249272 5 1 0 1.534009 -2.106982 0.327209 6 6 0 -1.246686 -1.214325 -0.199333 7 1 0 -1.534013 -2.106980 0.327206 8 1 0 -1.488170 -1.240328 -1.249273 9 6 0 -1.199639 -0.006690 0.450970 10 1 0 -0.990410 -0.008954 1.509345 11 6 0 -1.219212 1.216458 -0.200924 12 1 0 -1.478306 1.257378 -1.244561 13 1 0 -1.357636 2.126269 0.353004 14 6 0 1.219216 1.216454 -0.200925 15 1 0 1.478314 1.257372 -1.244561 16 1 0 1.357640 2.126267 0.353000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4573853 3.4866607 2.2757123 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 225.4199385348 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000935 0.000000 -0.000002 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) = -231.554340366 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 -0.041982257 -0.002206894 -0.024724880 2 1 -0.010730263 -0.002126671 -0.005909404 3 6 -0.001786238 0.004700670 -0.006055477 4 1 0.004149418 0.002763838 0.003253648 5 1 0.011940812 0.001650009 0.007848476 6 6 0.004292134 0.006595579 -0.000160141 7 1 -0.007753195 -0.004490969 -0.011252523 8 1 -0.003865786 0.000264493 -0.004520102 9 6 0.023428406 0.018190707 0.038715895 10 1 0.006076009 0.003113922 0.010390755 11 6 -0.001425723 -0.015920267 -0.012033444 12 1 -0.002271434 -0.001089670 -0.003378310 13 1 -0.003695625 -0.002053501 -0.003422572 14 6 0.016299436 -0.010392573 0.005157831 15 1 0.003506960 0.000712232 0.002226157 16 1 0.003817347 0.000289096 0.003864092 ------------------------------------------------------------------- Cartesian Forces: Max 0.041982257 RMS 0.011699754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019408123 RMS 0.007934925 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 --- -0.22078 0.00647 0.01193 0.01816 0.01968 Eigenvalues --- 0.02230 0.03479 0.04491 0.05445 0.05718 Eigenvalues --- 0.05747 0.05936 0.06400 0.07291 0.07303 Eigenvalues --- 0.07644 0.07821 0.08100 0.08128 0.08305 Eigenvalues --- 0.08513 0.09967 0.12608 0.15770 0.15771 Eigenvalues --- 0.16195 0.17603 0.32363 0.36024 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36062 0.36368 0.38864 0.39312 0.40666 Eigenvalues --- 0.41485 0.495431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R14 R3 R11 R2 1 0.56329 -0.56057 0.18606 0.18606 -0.17796 R9 D5 D25 D2 D24 1 -0.17796 0.14757 -0.14757 0.13897 -0.13897 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00003 0.01977 0.00111 -0.22078 2 R2 -0.06663 -0.17796 0.00000 0.00647 3 R3 0.06551 0.18606 -0.03408 0.01193 4 R4 -0.00349 0.00091 0.00000 0.01816 5 R5 -0.00423 -0.00250 0.00000 0.01968 6 R6 0.57497 0.56329 0.01249 0.02230 7 R7 -0.00423 -0.00250 0.00000 0.03479 8 R8 -0.00349 0.00091 0.00000 0.04491 9 R9 -0.06663 -0.17796 -0.01719 0.05445 10 R10 0.00003 0.01977 0.00221 0.05718 11 R11 0.06551 0.18606 0.00000 0.05747 12 R12 0.00340 -0.00099 0.00000 0.05936 13 R13 0.00408 -0.00111 0.00044 0.06400 14 R14 -0.57246 -0.56057 0.00224 0.07291 15 R15 0.00340 -0.00099 0.00000 0.07303 16 R16 0.00408 -0.00111 0.00000 0.07644 17 A1 0.01296 0.01899 0.00832 0.07821 18 A2 -0.01291 0.02426 0.00000 0.08100 19 A3 -0.00023 -0.04479 0.00078 0.08128 20 A4 0.02315 0.03041 -0.00346 0.08305 21 A5 0.03662 0.03209 -0.00499 0.08513 22 A6 -0.10951 -0.10913 0.00000 0.09967 23 A7 0.02378 0.00683 0.00000 0.12608 24 A8 -0.01112 -0.00276 0.00916 0.15770 25 A9 -0.04164 -0.02052 0.00003 0.15771 26 A10 -0.04164 -0.02052 -0.02209 0.16195 27 A11 -0.01112 -0.00276 0.00000 0.17603 28 A12 -0.10951 -0.10913 0.02085 0.32363 29 A13 0.02378 0.00683 -0.00313 0.36024 30 A14 0.03662 0.03209 0.00000 0.36030 31 A15 0.02315 0.03041 0.00000 0.36030 32 A16 0.01296 0.01899 -0.00042 0.36031 33 A17 -0.00023 -0.04479 -0.00046 0.36056 34 A18 -0.01291 0.02426 -0.00001 0.36058 35 A19 -0.02221 -0.02704 0.00000 0.36058 36 A20 -0.02399 -0.02035 -0.00261 0.36062 37 A21 0.11189 0.10988 0.00000 0.36368 38 A22 -0.01903 -0.00609 -0.01445 0.38864 39 A23 0.00840 0.02307 0.00000 0.39312 40 A24 0.04071 -0.00188 -0.00635 0.40666 41 A25 0.11189 0.10988 0.00000 0.41485 42 A26 -0.02221 -0.02703 -0.05037 0.49543 43 A27 -0.02398 -0.02035 0.000001000.00000 44 A28 0.00840 0.02307 0.000001000.00000 45 A29 0.04071 -0.00188 0.000001000.00000 46 A30 -0.01903 -0.00609 0.000001000.00000 47 D1 -0.01387 -0.00887 0.000001000.00000 48 D2 0.16886 0.13897 0.000001000.00000 49 D3 0.05913 0.05352 0.000001000.00000 50 D4 -0.01142 -0.00027 0.000001000.00000 51 D5 0.17131 0.14757 0.000001000.00000 52 D6 0.06158 0.06212 0.000001000.00000 53 D7 0.05727 0.06485 0.000001000.00000 54 D8 -0.01466 -0.02221 0.000001000.00000 55 D9 0.16912 0.12627 0.000001000.00000 56 D10 0.05708 0.05583 0.000001000.00000 57 D11 -0.01486 -0.03123 0.000001000.00000 58 D12 0.16893 0.11725 0.000001000.00000 59 D13 0.00024 0.00216 0.000001000.00000 60 D14 -0.00402 0.00432 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.00426 -0.00216 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 0.00402 -0.00432 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 -0.00426 0.00216 0.000001000.00000 67 D21 -0.00023 -0.00216 0.000001000.00000 68 D22 -0.05913 -0.05352 0.000001000.00000 69 D23 -0.06158 -0.06212 0.000001000.00000 70 D24 -0.16886 -0.13897 0.000001000.00000 71 D25 -0.17131 -0.14757 0.000001000.00000 72 D26 0.01387 0.00887 0.000001000.00000 73 D27 0.01142 0.00027 0.000001000.00000 74 D28 0.01486 0.03123 0.000001000.00000 75 D29 -0.16893 -0.11725 0.000001000.00000 76 D30 -0.05708 -0.05583 0.000001000.00000 77 D31 0.01466 0.02221 0.000001000.00000 78 D32 -0.16912 -0.12627 0.000001000.00000 79 D33 -0.05728 -0.06485 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00925 0.00556 0.000001000.00000 82 D36 0.00581 0.00499 0.000001000.00000 83 D37 -0.00925 -0.00556 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00344 -0.00057 0.000001000.00000 86 D40 -0.00581 -0.00500 0.000001000.00000 87 D41 0.00344 0.00057 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.539605138D-06 Lambda=-3.89569286D-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)= 0.07440672 RMS(Int)= 0.00356720 Iteration 2 RMS(Cart)= 0.00432195 RMS(Int)= 0.00130711 Iteration 3 RMS(Cart)= 0.00002077 RMS(Int)= 0.00130701 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00130701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03875 -0.00553 0.00000 -0.00587 -0.00587 2.03288 R2 2.59347 -0.00933 0.00000 0.00529 0.00529 2.59875 R3 2.61946 -0.01713 0.00000 -0.01039 -0.01038 2.60908 R4 2.03649 -0.00172 0.00000 -0.00483 -0.00483 2.03166 R5 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R6 4.71178 0.01171 0.00000 -0.15279 -0.15295 4.55883 R7 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R8 2.03649 -0.00172 0.00000 -0.00483 -0.00483 2.03166 R9 2.59347 -0.00933 0.00000 0.00529 0.00529 2.59875 R10 2.03875 -0.00553 0.00000 -0.00587 -0.00587 2.03288 R11 2.61946 -0.01713 0.00000 -0.01039 -0.01038 2.60908 R12 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R13 2.02981 -0.00148 0.00000 -0.00189 -0.00189 2.02792 R14 4.60796 0.00940 0.00000 -0.09863 -0.09848 4.50948 R15 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R16 2.02981 -0.00148 0.00000 -0.00189 -0.00189 2.02792 A1 2.05969 -0.00332 0.00000 0.00758 0.00629 2.06597 A2 2.05550 -0.00390 0.00000 0.00633 0.00510 2.06060 A3 2.15692 0.00590 0.00000 -0.02627 -0.02728 2.12964 A4 2.08354 -0.00124 0.00000 -0.00086 0.00040 2.08394 A5 2.10312 -0.00055 0.00000 0.01233 0.01332 2.11644 A6 1.53651 0.01035 0.00000 0.07264 0.07439 1.61091 A7 1.97915 0.00499 0.00000 0.02379 0.01914 1.99829 A8 1.79679 -0.01524 0.00000 -0.07867 -0.07967 1.71712 A9 1.84125 -0.00222 0.00000 -0.06639 -0.06830 1.77295 A10 1.84124 -0.00222 0.00000 -0.06639 -0.06830 1.77295 A11 1.79680 -0.01524 0.00000 -0.07867 -0.07967 1.71712 A12 1.53651 0.01035 0.00000 0.07264 0.07439 1.61090 A13 1.97915 0.00499 0.00000 0.02379 0.01914 1.99829 A14 2.10312 -0.00055 0.00000 0.01233 0.01332 2.11644 A15 2.08353 -0.00124 0.00000 -0.00086 0.00040 2.08394 A16 2.05969 -0.00332 0.00000 0.00758 0.00629 2.06597 A17 2.15692 0.00590 0.00000 -0.02627 -0.02728 2.12964 A18 2.05550 -0.00390 0.00000 0.00633 0.00510 2.06060 A19 2.08640 -0.00080 0.00000 -0.00173 -0.00075 2.08565 A20 2.10216 -0.00063 0.00000 0.00905 0.00904 2.11120 A21 1.55667 0.01071 0.00000 0.06142 0.06354 1.62021 A22 2.02295 0.00199 0.00000 0.00710 0.00525 2.02820 A23 1.81396 -0.01480 0.00000 -0.07345 -0.07428 1.73967 A24 1.70003 0.00232 0.00000 -0.02481 -0.02640 1.67363 A25 1.55667 0.01071 0.00000 0.06142 0.06354 1.62021 A26 2.08640 -0.00080 0.00000 -0.00173 -0.00075 2.08565 A27 2.10216 -0.00063 0.00000 0.00905 0.00904 2.11120 A28 1.81396 -0.01480 0.00000 -0.07345 -0.07429 1.73968 A29 1.70002 0.00232 0.00000 -0.02481 -0.02640 1.67362 A30 2.02295 0.00199 0.00000 0.00710 0.00525 2.02820 D1 -3.10424 -0.00242 0.00000 -0.01508 -0.01493 -3.11917 D2 -0.49722 0.00576 0.00000 0.06608 0.06593 -0.43129 D3 1.36786 0.00936 0.00000 0.03416 0.03409 1.40195 D4 0.20055 0.00764 0.00000 0.07454 0.07422 0.27477 D5 2.80757 0.01582 0.00000 0.15570 0.15508 2.96265 D6 -1.61054 0.01941 0.00000 0.12378 0.12324 -1.48730 D7 -1.35741 -0.00930 0.00000 -0.04009 -0.04014 -1.39755 D8 3.08285 0.00170 0.00000 0.00935 0.00881 3.09166 D9 0.35505 -0.00031 0.00000 -0.03195 -0.03172 0.32333 D10 1.62135 -0.01928 0.00000 -0.12939 -0.12891 1.49244 D11 -0.22157 -0.00829 0.00000 -0.07995 -0.07996 -0.30153 D12 -2.94938 -0.01029 0.00000 -0.12125 -0.12049 -3.06986 D13 -2.11470 -0.00228 0.00000 -0.02645 -0.02464 -2.13934 D14 2.08952 -0.00014 0.00000 0.00970 0.00780 2.09732 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.07896 -0.00214 0.00000 -0.03615 -0.03244 2.04652 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.08952 0.00014 0.00000 -0.00970 -0.00780 -2.09732 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.07896 0.00214 0.00000 0.03615 0.03244 -2.04653 D21 2.11470 0.00228 0.00000 0.02645 0.02464 2.13934 D22 -1.36785 -0.00936 0.00000 -0.03416 -0.03409 -1.40195 D23 1.61054 -0.01941 0.00000 -0.12378 -0.12324 1.48730 D24 0.49722 -0.00576 0.00000 -0.06608 -0.06593 0.43128 D25 -2.80757 -0.01582 0.00000 -0.15569 -0.15508 -2.96265 D26 3.10424 0.00242 0.00000 0.01508 0.01493 3.11917 D27 -0.20055 -0.00764 0.00000 -0.07454 -0.07422 -0.27477 D28 0.22157 0.00829 0.00000 0.07995 0.07996 0.30153 D29 2.94937 0.01029 0.00000 0.12125 0.12049 3.06986 D30 -1.62135 0.01928 0.00000 0.12939 0.12891 -1.49244 D31 -3.08286 -0.00170 0.00000 -0.00934 -0.00881 -3.09167 D32 -0.35505 0.00031 0.00000 0.03195 0.03172 -0.32333 D33 1.35741 0.00930 0.00000 0.04009 0.04014 1.39755 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09965 0.00026 0.00000 0.00590 0.00464 2.10430 D36 -2.10503 -0.00103 0.00000 -0.01640 -0.01607 -2.12110 D37 -2.09966 -0.00026 0.00000 -0.00590 -0.00464 -2.10430 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.07850 -0.00129 0.00000 -0.02230 -0.02072 2.05778 D40 2.10503 0.00103 0.00000 0.01640 0.01607 2.12110 D41 -2.07850 0.00129 0.00000 0.02230 0.02072 -2.05778 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019408 0.000450 NO RMS Force 0.007935 0.000300 NO Maximum Displacement 0.210928 0.001800 NO RMS Displacement 0.075025 0.001200 NO Predicted change in Energy=-2.316664D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446368 0.968019 -1.718771 2 1 0 0.405351 0.904841 -2.372860 3 6 0 -0.766395 -0.129696 -0.954715 4 1 0 -1.626495 -0.091937 -0.310775 5 1 0 -0.476363 -1.120073 -1.252770 6 6 0 0.923507 0.397265 0.684297 7 1 0 1.515684 -0.498894 0.679290 8 1 0 0.283022 0.503508 1.541239 9 6 0 1.320789 1.519070 -0.004832 10 1 0 1.978558 1.395411 -0.847030 11 6 0 0.690120 2.737038 0.153448 12 1 0 0.064895 2.901267 1.010942 13 1 0 1.054497 3.616049 -0.342719 14 6 0 -0.981491 2.215781 -1.467821 15 1 0 -1.859581 2.301158 -0.855577 16 1 0 -0.771442 3.046669 -2.113666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075755 0.000000 3 C 1.375201 2.110543 0.000000 4 H 2.121005 3.061725 1.075108 0.000000 5 H 2.139669 2.476347 1.074151 1.807546 0.000000 6 C 2.824368 3.142026 2.412430 2.780647 2.830933 7 H 3.428145 3.538210 2.830930 3.319508 2.843760 8 H 3.372750 3.936522 2.780650 2.725943 3.319513 9 C 2.522715 2.612061 2.824367 3.372748 3.428145 10 H 2.612061 2.245840 3.142024 3.936519 3.538209 11 C 2.815357 3.133731 3.401122 3.685825 4.267954 12 H 3.383811 3.943570 3.706966 3.683342 4.646346 13 H 3.340386 3.448697 4.209607 4.575794 5.059898 14 C 1.380667 2.112106 2.410561 2.660892 3.380728 15 H 2.125920 3.062967 2.667196 2.465369 3.711586 16 H 2.140654 2.457529 3.381196 3.719191 4.264968 6 7 8 9 10 6 C 0.000000 7 H 1.074151 0.000000 8 H 1.075108 1.807546 0.000000 9 C 1.375201 2.139669 2.121004 0.000000 10 H 2.110542 2.476347 3.061725 1.075755 0.000000 11 C 2.410561 3.380728 2.660892 1.380667 2.112106 12 H 2.667196 3.711587 2.465369 2.125920 3.062967 13 H 3.381196 4.264968 3.719190 2.140654 2.457529 14 C 3.401121 4.267954 3.685826 2.815358 3.133733 15 H 3.706966 4.646345 3.683344 3.383812 3.943572 16 H 4.209606 5.059898 4.575794 3.340385 3.448698 11 12 13 14 15 11 C 0.000000 12 H 1.073859 0.000000 13 H 1.073131 1.822806 0.000000 14 C 2.386317 2.776524 2.715116 0.000000 15 H 2.776527 2.747296 3.237872 1.073859 0.000000 16 H 2.715113 3.237866 2.606626 1.073132 1.822806 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 1.261357 -0.001661 0.463683 2 1 0 1.122920 0.001315 1.530489 3 6 0 1.206215 -1.205359 -0.199075 4 1 0 1.362970 -1.230054 -1.262407 5 1 0 1.421880 -2.129350 0.304443 6 6 0 -1.206215 -1.205358 -0.199076 7 1 0 -1.421880 -2.129350 0.304441 8 1 0 -1.362973 -1.230052 -1.262408 9 6 0 -1.261357 -0.001661 0.463683 10 1 0 -1.122920 0.001314 1.530489 11 6 0 -1.193158 1.205164 -0.203524 12 1 0 -1.373647 1.235293 -1.261678 13 1 0 -1.303313 2.133931 0.322659 14 6 0 1.193159 1.205163 -0.203526 15 1 0 1.373650 1.235291 -1.261679 16 1 0 1.303313 2.133931 0.322657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4799673 3.5218863 2.3073535 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 226.0651529377 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001151 0.000000 -0.000001 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) = -231.577197435 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -0.029930195 -0.000539268 -0.008361342 2 1 -0.006057386 -0.001943824 -0.004979857 3 6 0.006580338 0.002405946 -0.000251618 4 1 0.001725729 0.001486049 0.001701601 5 1 0.007006206 0.002017442 0.003473915 6 6 -0.000374330 0.000237012 -0.006996870 7 1 -0.003793584 -0.001350149 -0.007000678 8 1 -0.002042463 0.000311009 -0.001953046 9 6 0.007566917 0.011153557 0.028006458 10 1 0.005222206 0.001573497 0.005960027 11 6 -0.001793511 -0.010141550 -0.013578024 12 1 -0.001895677 -0.000004733 -0.001577125 13 1 -0.000970350 -0.001180229 -0.000999324 14 6 0.015994402 -0.004594629 0.003674039 15 1 0.001467435 0.001044021 0.001684774 16 1 0.001294262 -0.000474152 0.001197069 ------------------------------------------------------------------- Cartesian Forces: Max 0.029930195 RMS 0.007782443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012856926 RMS 0.004966901 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 --- -0.22029 0.00625 0.01546 0.01747 0.02011 Eigenvalues --- 0.02401 0.03706 0.04722 0.05577 0.05842 Eigenvalues --- 0.05903 0.06159 0.06729 0.07185 0.07423 Eigenvalues --- 0.07686 0.07826 0.07856 0.07934 0.08552 Eigenvalues --- 0.08924 0.09471 0.13340 0.15460 0.15481 Eigenvalues --- 0.16091 0.17846 0.32191 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36061 0.36368 0.38833 0.39342 0.40696 Eigenvalues --- 0.41437 0.492121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R14 R3 R11 R2 1 0.56908 -0.56107 0.18573 0.18573 -0.17780 R9 D5 D25 D2 D24 1 -0.17780 0.14420 -0.14420 0.13834 -0.13834 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00002 0.01977 -0.00117 -0.22029 2 R2 -0.06660 -0.17780 0.00000 0.00625 3 R3 0.06531 0.18573 -0.02443 0.01546 4 R4 -0.00354 0.00095 0.00000 0.01747 5 R5 -0.00427 -0.00246 0.00000 0.02011 6 R6 0.57405 0.56908 0.01462 0.02401 7 R7 -0.00427 -0.00246 0.00000 0.03706 8 R8 -0.00354 0.00095 0.00000 0.04722 9 R9 -0.06660 -0.17780 -0.00533 0.05577 10 R10 -0.00002 0.01977 0.00000 0.05842 11 R11 0.06530 0.18573 0.01212 0.05903 12 R12 0.00335 -0.00097 0.00000 0.06159 13 R13 0.00405 -0.00110 0.00068 0.06729 14 R14 -0.57368 -0.56107 -0.00169 0.07185 15 R15 0.00335 -0.00097 0.00000 0.07423 16 R16 0.00405 -0.00111 0.00000 0.07686 17 A1 0.01284 0.01842 0.00239 0.07826 18 A2 -0.01277 0.02287 0.00000 0.07856 19 A3 -0.00059 -0.04336 -0.00112 0.07934 20 A4 0.01860 0.02569 -0.00236 0.08552 21 A5 0.03379 0.02803 -0.00078 0.08924 22 A6 -0.10713 -0.10346 0.00000 0.09471 23 A7 0.01874 0.00360 0.00000 0.13340 24 A8 -0.01301 -0.00310 0.00000 0.15460 25 A9 -0.04112 -0.02181 0.00347 0.15481 26 A10 -0.04112 -0.02181 -0.01177 0.16091 27 A11 -0.01300 -0.00310 0.00000 0.17846 28 A12 -0.10713 -0.10346 0.01405 0.32191 29 A13 0.01874 0.00360 -0.00052 0.36028 30 A14 0.03379 0.02803 0.00000 0.36030 31 A15 0.01860 0.02569 0.00000 0.36030 32 A16 0.01284 0.01842 -0.00015 0.36031 33 A17 -0.00059 -0.04336 -0.00058 0.36056 34 A18 -0.01277 0.02287 -0.00001 0.36058 35 A19 -0.01838 -0.02363 0.00000 0.36058 36 A20 -0.02439 -0.02018 -0.00145 0.36061 37 A21 0.11121 0.10749 0.00000 0.36368 38 A22 -0.01571 -0.00426 -0.00689 0.38833 39 A23 0.00838 0.02482 0.00000 0.39342 40 A24 0.03973 -0.00180 -0.00308 0.40696 41 A25 0.11121 0.10749 0.00000 0.41437 42 A26 -0.01838 -0.02363 -0.02756 0.49212 43 A27 -0.02439 -0.02018 0.000001000.00000 44 A28 0.00837 0.02482 0.000001000.00000 45 A29 0.03973 -0.00180 0.000001000.00000 46 A30 -0.01571 -0.00426 0.000001000.00000 47 D1 -0.01478 -0.00789 0.000001000.00000 48 D2 0.17022 0.13834 0.000001000.00000 49 D3 0.05980 0.05203 0.000001000.00000 50 D4 -0.01065 -0.00204 0.000001000.00000 51 D5 0.17435 0.14420 0.000001000.00000 52 D6 0.06393 0.05788 0.000001000.00000 53 D7 0.05724 0.06531 0.000001000.00000 54 D8 -0.01497 -0.02289 0.000001000.00000 55 D9 0.16879 0.12638 0.000001000.00000 56 D10 0.05666 0.05889 0.000001000.00000 57 D11 -0.01555 -0.02931 0.000001000.00000 58 D12 0.16820 0.11996 0.000001000.00000 59 D13 0.00113 0.00266 0.000001000.00000 60 D14 -0.00352 0.00573 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.00465 -0.00306 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 0.00352 -0.00573 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 -0.00465 0.00306 0.000001000.00000 67 D21 -0.00113 -0.00266 0.000001000.00000 68 D22 -0.05980 -0.05202 0.000001000.00000 69 D23 -0.06393 -0.05788 0.000001000.00000 70 D24 -0.17022 -0.13834 0.000001000.00000 71 D25 -0.17435 -0.14420 0.000001000.00000 72 D26 0.01478 0.00789 0.000001000.00000 73 D27 0.01065 0.00204 0.000001000.00000 74 D28 0.01555 0.02931 0.000001000.00000 75 D29 -0.16820 -0.11996 0.000001000.00000 76 D30 -0.05666 -0.05889 0.000001000.00000 77 D31 0.01497 0.02289 0.000001000.00000 78 D32 -0.16879 -0.12638 0.000001000.00000 79 D33 -0.05724 -0.06531 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00773 0.00409 0.000001000.00000 82 D36 0.00304 0.00438 0.000001000.00000 83 D37 -0.00773 -0.00409 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00469 0.00028 0.000001000.00000 86 D40 -0.00304 -0.00438 0.000001000.00000 87 D41 0.00469 -0.00028 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=6.180146175D-06 Lambda=-2.45723632D-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)= 0.06686715 RMS(Int)= 0.00227516 Iteration 2 RMS(Cart)= 0.00329250 RMS(Int)= 0.00062784 Iteration 3 RMS(Cart)= 0.00000976 RMS(Int)= 0.00062782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03288 -0.00165 0.00000 0.00078 0.00078 2.03366 R2 2.59875 -0.00552 0.00000 -0.00134 -0.00135 2.59740 R3 2.60908 -0.00961 0.00000 -0.00589 -0.00588 2.60320 R4 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R5 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R6 4.55883 0.00069 0.00000 -0.17740 -0.17749 4.38134 R7 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R8 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R9 2.59875 -0.00552 0.00000 -0.00134 -0.00135 2.59740 R10 2.03288 -0.00165 0.00000 0.00078 0.00078 2.03366 R11 2.60908 -0.00961 0.00000 -0.00589 -0.00588 2.60320 R12 2.02930 -0.00016 0.00000 0.00002 0.00002 2.02932 R13 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 R14 4.50948 0.00205 0.00000 -0.14240 -0.14231 4.36718 R15 2.02930 -0.00016 0.00000 0.00002 0.00002 2.02932 R16 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 A1 2.06597 -0.00320 0.00000 -0.00431 -0.00480 2.06117 A2 2.06060 -0.00311 0.00000 -0.00104 -0.00156 2.05904 A3 2.12964 0.00510 0.00000 -0.00737 -0.00791 2.12173 A4 2.08394 -0.00029 0.00000 0.00031 0.00153 2.08546 A5 2.11644 -0.00096 0.00000 -0.00136 -0.00087 2.11557 A6 1.61091 0.00687 0.00000 0.06474 0.06468 1.67559 A7 1.99829 0.00257 0.00000 0.01609 0.01393 2.01222 A8 1.71712 -0.00986 0.00000 -0.06698 -0.06720 1.64992 A9 1.77295 -0.00063 0.00000 -0.03663 -0.03686 1.73609 A10 1.77295 -0.00063 0.00000 -0.03663 -0.03686 1.73609 A11 1.71712 -0.00986 0.00000 -0.06698 -0.06720 1.64992 A12 1.61090 0.00687 0.00000 0.06474 0.06468 1.67559 A13 1.99829 0.00257 0.00000 0.01609 0.01393 2.01222 A14 2.11644 -0.00096 0.00000 -0.00136 -0.00087 2.11557 A15 2.08394 -0.00029 0.00000 0.00031 0.00153 2.08546 A16 2.06597 -0.00320 0.00000 -0.00431 -0.00480 2.06117 A17 2.12964 0.00510 0.00000 -0.00737 -0.00791 2.12173 A18 2.06060 -0.00311 0.00000 -0.00104 -0.00156 2.05904 A19 2.08565 0.00016 0.00000 0.00099 0.00212 2.08777 A20 2.11120 -0.00082 0.00000 -0.00003 -0.00074 2.11046 A21 1.62021 0.00669 0.00000 0.05789 0.05788 1.67809 A22 2.02820 0.00070 0.00000 0.00022 -0.00021 2.02798 A23 1.73967 -0.00993 0.00000 -0.06887 -0.06894 1.67073 A24 1.67363 0.00283 0.00000 0.00545 0.00518 1.67880 A25 1.62021 0.00669 0.00000 0.05789 0.05788 1.67809 A26 2.08565 0.00016 0.00000 0.00099 0.00212 2.08777 A27 2.11120 -0.00082 0.00000 -0.00003 -0.00074 2.11046 A28 1.73968 -0.00993 0.00000 -0.06887 -0.06894 1.67074 A29 1.67362 0.00283 0.00000 0.00545 0.00518 1.67880 A30 2.02820 0.00070 0.00000 0.00022 -0.00021 2.02798 D1 -3.11917 -0.00074 0.00000 0.01029 0.01030 -3.10887 D2 -0.43129 0.00327 0.00000 0.05250 0.05254 -0.37874 D3 1.40195 0.00672 0.00000 0.05012 0.05021 1.45216 D4 0.27477 0.00526 0.00000 0.06883 0.06877 0.34354 D5 2.96265 0.00927 0.00000 0.11103 0.11101 3.07366 D6 -1.48730 0.01272 0.00000 0.10865 0.10868 -1.37862 D7 -1.39755 -0.00686 0.00000 -0.05363 -0.05360 -1.45115 D8 3.09166 0.00071 0.00000 -0.00796 -0.00803 3.08364 D9 0.32333 0.00046 0.00000 -0.01166 -0.01161 0.31172 D10 1.49244 -0.01286 0.00000 -0.11244 -0.11245 1.37999 D11 -0.30153 -0.00529 0.00000 -0.06677 -0.06688 -0.36841 D12 -3.06986 -0.00554 0.00000 -0.07047 -0.07046 -3.14032 D13 -2.13934 -0.00074 0.00000 -0.00945 -0.00883 -2.14817 D14 2.09732 -0.00026 0.00000 0.00402 0.00269 2.10001 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.04652 -0.00048 0.00000 -0.01347 -0.01152 2.03500 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09732 0.00026 0.00000 -0.00402 -0.00269 -2.10001 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.04653 0.00048 0.00000 0.01347 0.01152 -2.03500 D21 2.13934 0.00074 0.00000 0.00945 0.00883 2.14817 D22 -1.40195 -0.00672 0.00000 -0.05012 -0.05021 -1.45216 D23 1.48730 -0.01272 0.00000 -0.10865 -0.10868 1.37862 D24 0.43128 -0.00327 0.00000 -0.05250 -0.05254 0.37874 D25 -2.96265 -0.00927 0.00000 -0.11103 -0.11101 -3.07366 D26 3.11917 0.00074 0.00000 -0.01029 -0.01030 3.10887 D27 -0.27477 -0.00526 0.00000 -0.06882 -0.06877 -0.34354 D28 0.30153 0.00529 0.00000 0.06677 0.06688 0.36840 D29 3.06986 0.00554 0.00000 0.07047 0.07046 3.14032 D30 -1.49244 0.01286 0.00000 0.11244 0.11245 -1.37999 D31 -3.09167 -0.00071 0.00000 0.00796 0.00803 -3.08364 D32 -0.32333 -0.00046 0.00000 0.01166 0.01162 -0.31172 D33 1.39755 0.00686 0.00000 0.05363 0.05360 1.45115 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.10430 0.00011 0.00000 0.00328 0.00215 2.10645 D36 -2.12110 -0.00052 0.00000 -0.00940 -0.01009 -2.13120 D37 -2.10430 -0.00011 0.00000 -0.00328 -0.00215 -2.10645 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.05778 -0.00063 0.00000 -0.01268 -0.01224 2.04554 D40 2.12110 0.00052 0.00000 0.00940 0.01009 2.13119 D41 -2.05778 0.00063 0.00000 0.01268 0.01224 -2.04554 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012857 0.000450 NO RMS Force 0.004967 0.000300 NO Maximum Displacement 0.164448 0.001800 NO RMS Displacement 0.066907 0.001200 NO Predicted change in Energy=-1.332206D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479167 0.960769 -1.743949 2 1 0 0.322338 0.878116 -2.457315 3 6 0 -0.731518 -0.114875 -0.926319 4 1 0 -1.545799 -0.067999 -0.226834 5 1 0 -0.414495 -1.103891 -1.195018 6 6 0 0.892591 0.391570 0.648882 7 1 0 1.456913 -0.520331 0.620035 8 1 0 0.197299 0.475551 1.463772 9 6 0 1.346363 1.530022 0.026606 10 1 0 2.065580 1.421708 -0.766571 11 6 0 0.667842 2.724844 0.124918 12 1 0 -0.016320 2.881374 0.937699 13 1 0 1.031884 3.607064 -0.363938 14 6 0 -0.951018 2.220037 -1.445188 15 1 0 -1.785287 2.329757 -0.777994 16 1 0 -0.748915 3.051760 -2.091106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076166 0.000000 3 C 1.374485 2.107272 0.000000 4 H 2.120779 3.059431 1.074491 0.000000 5 H 2.137364 2.462655 1.072779 1.813919 0.000000 6 C 2.816264 3.195368 2.318506 2.631317 2.710137 7 H 3.395656 3.565529 2.710135 3.152471 2.671540 8 H 3.313988 3.943681 2.631319 2.488371 3.152474 9 C 2.606045 2.764683 2.816263 3.313987 3.395656 10 H 2.764683 2.488575 3.195366 3.943680 3.565528 11 C 2.814295 3.193386 3.335762 3.581049 4.192004 12 H 3.330793 3.956495 3.600496 3.520546 4.537549 13 H 3.345233 3.511815 4.156764 4.491029 4.997579 14 C 1.377555 2.108694 2.401919 2.659560 3.376231 15 H 2.124417 3.060959 2.666206 2.471915 3.720607 16 H 2.136709 2.450801 3.374108 3.720676 4.264299 6 7 8 9 10 6 C 0.000000 7 H 1.072779 0.000000 8 H 1.074491 1.813919 0.000000 9 C 1.374485 2.137365 2.120779 0.000000 10 H 2.107272 2.462655 3.059431 1.076166 0.000000 11 C 2.401920 3.376231 2.659560 1.377555 2.108694 12 H 2.666206 3.720608 2.471916 2.124417 3.060959 13 H 3.374108 4.264299 3.720676 2.136709 2.450800 14 C 3.335762 4.192003 3.581049 2.814295 3.193386 15 H 3.600496 4.537549 3.520546 3.330794 3.956496 16 H 4.156763 4.997579 4.491028 3.345232 3.511816 11 12 13 14 15 11 C 0.000000 12 H 1.073868 0.000000 13 H 1.072296 1.821982 0.000000 14 C 2.311011 2.643705 2.650442 0.000000 15 H 2.643707 2.525297 3.120802 1.073868 0.000000 16 H 2.650441 3.120799 2.542187 1.072296 1.821982 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 1.303023 -0.000687 0.457928 2 1 0 1.244287 0.001238 1.532489 3 6 0 1.159253 -1.201031 -0.196069 4 1 0 1.244185 -1.233522 -1.266705 5 1 0 1.335771 -2.132405 0.306166 6 6 0 -1.159253 -1.201031 -0.196070 7 1 0 -1.335769 -2.132406 0.306164 8 1 0 -1.244186 -1.233521 -1.266706 9 6 0 -1.303023 -0.000688 0.457928 10 1 0 -1.244287 0.001236 1.532489 11 6 0 -1.155506 1.200883 -0.199434 12 1 0 -1.262648 1.238325 -1.267287 13 1 0 -1.271094 2.131377 0.320795 14 6 0 1.155505 1.200883 -0.199435 15 1 0 1.262649 1.238324 -1.267288 16 1 0 1.271093 2.131378 0.320793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5036647 3.6134992 2.3498984 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 227.3400770382 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000000 0.000000 Ang= 0.00 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) = -231.590489802 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 -0.019448407 0.000027336 -0.003738256 2 1 -0.004921561 -0.001412994 -0.003774684 3 6 0.008562884 0.000931078 0.003639492 4 1 0.000158674 0.000169037 -0.000067562 5 1 0.003109237 0.000832331 0.000961785 6 6 -0.003589801 -0.002858537 -0.008147324 7 1 -0.001112285 -0.000484031 -0.003132628 8 1 0.000015467 0.000124375 -0.000206450 9 6 0.003188072 0.007086000 0.018216523 10 1 0.003933749 0.001348369 0.004813945 11 6 -0.003353816 -0.005834126 -0.012219469 12 1 -0.000412958 0.000384062 -0.000582145 13 1 0.000441745 -0.000043626 0.000394520 14 6 0.013354045 -0.000624101 0.003985093 15 1 0.000428953 0.000646613 0.000234427 16 1 -0.000353997 -0.000291787 -0.000377266 ------------------------------------------------------------------- Cartesian Forces: Max 0.019448407 RMS 0.005504063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008650943 RMS 0.003133041 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 --- -0.21994 0.00614 0.01539 0.01658 0.02039 Eigenvalues --- 0.02436 0.03865 0.04977 0.05438 0.05852 Eigenvalues --- 0.06220 0.06235 0.06745 0.07026 0.07235 Eigenvalues --- 0.07853 0.07915 0.07929 0.07946 0.08853 Eigenvalues --- 0.09027 0.09199 0.14107 0.15221 0.15232 Eigenvalues --- 0.16054 0.18238 0.32004 0.36028 0.36030 Eigenvalues --- 0.36030 0.36032 0.36056 0.36058 0.36058 Eigenvalues --- 0.36062 0.36368 0.38796 0.39317 0.40690 Eigenvalues --- 0.41425 0.491041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R14 R3 R11 R2 1 0.57576 -0.56211 0.18524 0.18524 -0.17737 R9 D5 D25 D2 D24 1 -0.17737 0.14033 -0.14033 0.13641 -0.13641 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00001 0.01977 -0.00146 -0.21994 2 R2 -0.06625 -0.17737 0.00000 0.00614 3 R3 0.06524 0.18524 -0.01805 0.01539 4 R4 -0.00353 0.00096 0.00000 0.01658 5 R5 -0.00426 -0.00243 0.00000 0.02039 6 R6 0.57387 0.57576 0.00970 0.02436 7 R7 -0.00426 -0.00243 0.00000 0.03865 8 R8 -0.00353 0.00096 0.00000 0.04977 9 R9 -0.06625 -0.17737 0.00177 0.05438 10 R10 -0.00001 0.01977 0.00000 0.05852 11 R11 0.06524 0.18524 -0.00741 0.06220 12 R12 0.00338 -0.00098 0.00000 0.06235 13 R13 0.00407 -0.00110 0.00111 0.06745 14 R14 -0.57591 -0.56211 0.00085 0.07026 15 R15 0.00338 -0.00098 0.00000 0.07235 16 R16 0.00407 -0.00110 0.00000 0.07853 17 A1 0.01224 0.01742 -0.00033 0.07915 18 A2 -0.01226 0.02199 0.00000 0.07929 19 A3 -0.00057 -0.04165 -0.00004 0.07946 20 A4 0.01566 0.02286 0.00120 0.08853 21 A5 0.03357 0.02659 0.00000 0.09027 22 A6 -0.10652 -0.09926 -0.00057 0.09199 23 A7 0.01554 0.00180 0.00000 0.14107 24 A8 -0.01251 -0.00254 0.00000 0.15221 25 A9 -0.04199 -0.02458 0.00186 0.15232 26 A10 -0.04199 -0.02458 -0.00707 0.16054 27 A11 -0.01251 -0.00254 0.00000 0.18238 28 A12 -0.10652 -0.09926 0.01008 0.32004 29 A13 0.01554 0.00180 -0.00015 0.36028 30 A14 0.03357 0.02659 0.00000 0.36030 31 A15 0.01566 0.02286 0.00000 0.36030 32 A16 0.01224 0.01742 -0.00014 0.36032 33 A17 -0.00057 -0.04165 0.00006 0.36056 34 A18 -0.01226 0.02199 0.00000 0.36058 35 A19 -0.01587 -0.02155 0.00000 0.36058 36 A20 -0.02799 -0.02228 -0.00017 0.36062 37 A21 0.11043 0.10592 0.00000 0.36368 38 A22 -0.01411 -0.00368 -0.00612 0.38796 39 A23 0.00793 0.02522 0.00000 0.39317 40 A24 0.04100 -0.00073 -0.00069 0.40690 41 A25 0.11043 0.10592 0.00000 0.41425 42 A26 -0.01587 -0.02155 -0.01367 0.49104 43 A27 -0.02799 -0.02228 0.000001000.00000 44 A28 0.00793 0.02522 0.000001000.00000 45 A29 0.04100 -0.00073 0.000001000.00000 46 A30 -0.01411 -0.00368 0.000001000.00000 47 D1 -0.01545 -0.00784 0.000001000.00000 48 D2 0.16985 0.13641 0.000001000.00000 49 D3 0.05876 0.04909 0.000001000.00000 50 D4 -0.01118 -0.00392 0.000001000.00000 51 D5 0.17412 0.14033 0.000001000.00000 52 D6 0.06302 0.05301 0.000001000.00000 53 D7 0.05617 0.06439 0.000001000.00000 54 D8 -0.01567 -0.02377 0.000001000.00000 55 D9 0.16822 0.12534 0.000001000.00000 56 D10 0.05609 0.05971 0.000001000.00000 57 D11 -0.01574 -0.02845 0.000001000.00000 58 D12 0.16815 0.12066 0.000001000.00000 59 D13 0.00341 0.00465 0.000001000.00000 60 D14 -0.00251 0.00760 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.00592 -0.00296 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 0.00251 -0.00760 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 -0.00592 0.00296 0.000001000.00000 67 D21 -0.00341 -0.00465 0.000001000.00000 68 D22 -0.05875 -0.04908 0.000001000.00000 69 D23 -0.06302 -0.05300 0.000001000.00000 70 D24 -0.16985 -0.13641 0.000001000.00000 71 D25 -0.17412 -0.14033 0.000001000.00000 72 D26 0.01545 0.00784 0.000001000.00000 73 D27 0.01118 0.00392 0.000001000.00000 74 D28 0.01574 0.02845 0.000001000.00000 75 D29 -0.16815 -0.12066 0.000001000.00000 76 D30 -0.05610 -0.05972 0.000001000.00000 77 D31 0.01567 0.02377 0.000001000.00000 78 D32 -0.16822 -0.12533 0.000001000.00000 79 D33 -0.05617 -0.06440 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00518 0.00176 0.000001000.00000 82 D36 -0.00092 0.00226 0.000001000.00000 83 D37 -0.00518 -0.00176 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00610 0.00049 0.000001000.00000 86 D40 0.00092 -0.00226 0.000001000.00000 87 D41 0.00610 -0.00049 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=9.642321022D-06 Lambda=-1.49857822D-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)= 0.06255265 RMS(Int)= 0.00213622 Iteration 2 RMS(Cart)= 0.00316545 RMS(Int)= 0.00049875 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00049873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03366 -0.00105 0.00000 0.00142 0.00142 2.03508 R2 2.59740 -0.00112 0.00000 0.00511 0.00510 2.60250 R3 2.60320 -0.00401 0.00000 0.00112 0.00113 2.60433 R4 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R5 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R6 4.38134 -0.00129 0.00000 -0.18467 -0.18475 4.19659 R7 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R8 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R9 2.59740 -0.00112 0.00000 0.00511 0.00510 2.60250 R10 2.03366 -0.00105 0.00000 0.00142 0.00142 2.03508 R11 2.60320 -0.00401 0.00000 0.00112 0.00113 2.60433 R12 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R13 2.02635 -0.00007 0.00000 0.00029 0.00029 2.02663 R14 4.36718 0.00002 0.00000 -0.16241 -0.16233 4.20484 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 2.06117 -0.00212 0.00000 -0.00383 -0.00401 2.05716 A2 2.05904 -0.00233 0.00000 -0.00351 -0.00370 2.05534 A3 2.12173 0.00361 0.00000 -0.00403 -0.00452 2.11721 A4 2.08546 -0.00005 0.00000 -0.00122 -0.00028 2.08518 A5 2.11557 -0.00086 0.00000 -0.00480 -0.00494 2.11063 A6 1.67559 0.00430 0.00000 0.06172 0.06098 1.73657 A7 2.01222 0.00102 0.00000 0.00473 0.00404 2.01625 A8 1.64992 -0.00580 0.00000 -0.05110 -0.05094 1.59899 A9 1.73609 0.00092 0.00000 -0.01095 -0.01075 1.72534 A10 1.73609 0.00092 0.00000 -0.01095 -0.01074 1.72534 A11 1.64992 -0.00580 0.00000 -0.05110 -0.05094 1.59899 A12 1.67559 0.00430 0.00000 0.06172 0.06098 1.73657 A13 2.01222 0.00102 0.00000 0.00473 0.00404 2.01625 A14 2.11557 -0.00086 0.00000 -0.00480 -0.00494 2.11063 A15 2.08546 -0.00005 0.00000 -0.00122 -0.00028 2.08518 A16 2.06117 -0.00212 0.00000 -0.00383 -0.00401 2.05716 A17 2.12173 0.00361 0.00000 -0.00403 -0.00452 2.11721 A18 2.05904 -0.00233 0.00000 -0.00351 -0.00370 2.05534 A19 2.08777 0.00016 0.00000 -0.00172 -0.00079 2.08698 A20 2.11046 -0.00075 0.00000 -0.00248 -0.00403 2.10643 A21 1.67809 0.00416 0.00000 0.05746 0.05676 1.73484 A22 2.02798 0.00015 0.00000 -0.00552 -0.00530 2.02268 A23 1.67073 -0.00616 0.00000 -0.05908 -0.05880 1.61193 A24 1.67880 0.00303 0.00000 0.02610 0.02606 1.70486 A25 1.67809 0.00416 0.00000 0.05746 0.05676 1.73484 A26 2.08777 0.00016 0.00000 -0.00172 -0.00079 2.08698 A27 2.11046 -0.00075 0.00000 -0.00248 -0.00403 2.10643 A28 1.67074 -0.00616 0.00000 -0.05908 -0.05880 1.61193 A29 1.67880 0.00303 0.00000 0.02610 0.02606 1.70486 A30 2.02798 0.00015 0.00000 -0.00552 -0.00530 2.02268 D1 -3.10887 0.00081 0.00000 0.04194 0.04183 -3.06704 D2 -0.37874 0.00136 0.00000 0.03941 0.03949 -0.33925 D3 1.45216 0.00505 0.00000 0.06540 0.06547 1.51763 D4 0.34354 0.00433 0.00000 0.08420 0.08422 0.42776 D5 3.07366 0.00488 0.00000 0.08167 0.08188 -3.12764 D6 -1.37862 0.00857 0.00000 0.10766 0.10786 -1.27076 D7 -1.45115 -0.00517 0.00000 -0.06776 -0.06776 -1.51891 D8 3.08364 -0.00047 0.00000 -0.03259 -0.03251 3.05113 D9 0.31172 0.00088 0.00000 -0.00107 -0.00116 0.31056 D10 1.37999 -0.00865 0.00000 -0.11002 -0.11016 1.26984 D11 -0.36841 -0.00396 0.00000 -0.07486 -0.07491 -0.44331 D12 -3.14032 -0.00260 0.00000 -0.04333 -0.04356 3.09930 D13 -2.14817 -0.00047 0.00000 -0.00895 -0.00917 -2.15735 D14 2.10001 -0.00037 0.00000 -0.00037 -0.00127 2.09874 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.03500 -0.00011 0.00000 -0.00858 -0.00790 2.02710 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.10001 0.00037 0.00000 0.00037 0.00127 -2.09874 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.03500 0.00011 0.00000 0.00858 0.00790 -2.02710 D21 2.14817 0.00047 0.00000 0.00895 0.00917 2.15735 D22 -1.45216 -0.00505 0.00000 -0.06540 -0.06547 -1.51763 D23 1.37862 -0.00857 0.00000 -0.10766 -0.10786 1.27076 D24 0.37874 -0.00136 0.00000 -0.03941 -0.03949 0.33925 D25 -3.07366 -0.00488 0.00000 -0.08167 -0.08188 3.12764 D26 3.10887 -0.00081 0.00000 -0.04194 -0.04183 3.06704 D27 -0.34354 -0.00433 0.00000 -0.08420 -0.08422 -0.42776 D28 0.36840 0.00396 0.00000 0.07486 0.07491 0.44331 D29 3.14032 0.00260 0.00000 0.04333 0.04356 -3.09930 D30 -1.37999 0.00865 0.00000 0.11002 0.11016 -1.26984 D31 -3.08364 0.00047 0.00000 0.03260 0.03251 -3.05113 D32 -0.31172 -0.00088 0.00000 0.00107 0.00116 -0.31056 D33 1.45115 0.00517 0.00000 0.06776 0.06776 1.51891 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.10645 -0.00023 0.00000 -0.00230 -0.00335 2.10309 D36 -2.13120 -0.00063 0.00000 -0.01379 -0.01521 -2.14640 D37 -2.10645 0.00023 0.00000 0.00230 0.00335 -2.10310 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.04554 -0.00040 0.00000 -0.01148 -0.01185 2.03369 D40 2.13119 0.00063 0.00000 0.01379 0.01521 2.14640 D41 -2.04554 0.00040 0.00000 0.01148 0.01185 -2.03369 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008651 0.000450 NO RMS Force 0.003133 0.000300 NO Maximum Displacement 0.183728 0.001800 NO RMS Displacement 0.062400 0.001200 NO Predicted change in Energy=-8.337892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513414 0.954856 -1.757665 2 1 0 0.225114 0.851024 -2.534552 3 6 0 -0.694526 -0.104075 -0.895983 4 1 0 -1.470970 -0.055937 -0.155467 5 1 0 -0.367331 -1.091056 -1.159024 6 6 0 0.861099 0.381015 0.612796 7 1 0 1.419603 -0.533838 0.574098 8 1 0 0.127069 0.442380 1.394448 9 6 0 1.360591 1.539225 0.059904 10 1 0 2.145579 1.449880 -0.671921 11 6 0 0.642588 2.715159 0.090850 12 1 0 -0.089499 2.869018 0.861202 13 1 0 1.024024 3.601847 -0.376520 14 6 0 -0.916096 2.229116 -1.420893 15 1 0 -1.710054 2.363681 -0.710549 16 1 0 -0.735489 3.053180 -2.083044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076920 0.000000 3 C 1.377183 2.107809 0.000000 4 H 2.122653 3.059301 1.074033 0.000000 5 H 2.136696 2.452497 1.072558 1.815660 0.000000 6 C 2.799583 3.245179 2.220742 2.493933 2.610628 7 H 3.374890 3.606710 2.610628 3.019283 2.550948 8 H 3.257095 3.951410 2.493933 2.281290 3.019284 9 C 2.675246 2.914470 2.799583 3.257095 3.374890 10 H 2.914470 2.741571 3.245178 3.951409 3.606708 11 C 2.802145 3.246848 3.272582 3.493819 4.131513 12 H 3.271420 3.962629 3.506143 3.390788 4.454290 13 H 3.358249 3.586417 4.117902 4.433198 4.956967 14 C 1.378154 2.107542 2.401750 2.670328 3.375391 15 H 2.124427 3.059410 2.674977 2.493958 3.733530 16 H 2.134983 2.444608 3.373285 3.731366 4.261930 6 7 8 9 10 6 C 0.000000 7 H 1.072558 0.000000 8 H 1.074033 1.815660 0.000000 9 C 1.377183 2.136696 2.122653 0.000000 10 H 2.107809 2.452497 3.059301 1.076920 0.000000 11 C 2.401750 3.375391 2.670328 1.378154 2.107542 12 H 2.674977 3.733530 2.493958 2.124427 3.059411 13 H 3.373285 4.261930 3.731366 2.134983 2.444608 14 C 3.272582 4.131513 3.493818 2.802145 3.246849 15 H 3.506142 4.454289 3.390786 3.271420 3.962629 16 H 4.117902 4.956967 4.433197 3.358249 3.586418 11 12 13 14 15 11 C 0.000000 12 H 1.073808 0.000000 13 H 1.072448 1.819046 0.000000 14 C 2.225107 2.510119 2.595991 0.000000 15 H 2.510119 2.313432 3.019903 1.073808 0.000000 16 H 2.595991 3.019901 2.511801 1.072448 1.819046 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 1.337623 -0.000302 0.444547 2 1 0 1.370786 0.001304 1.520955 3 6 0 1.110372 -1.200913 -0.190687 4 1 0 1.140645 -1.245231 -1.263378 5 1 0 1.275475 -2.132171 0.315159 6 6 0 -1.110371 -1.200914 -0.190688 7 1 0 -1.275474 -2.132172 0.315158 8 1 0 -1.140644 -1.245231 -1.263379 9 6 0 -1.337623 -0.000303 0.444547 10 1 0 -1.370785 0.001303 1.520955 11 6 0 -1.112554 1.200835 -0.192572 12 1 0 -1.156716 1.248676 -1.264405 13 1 0 -1.255901 2.129705 0.323952 14 6 0 1.112553 1.200835 -0.192573 15 1 0 1.156715 1.248675 -1.264406 16 1 0 1.255900 2.129706 0.323951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5200572 3.7210258 2.3883865 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 228.5942748210 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 0.000000 0.000000 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) = -231.598481247 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 -0.011968240 0.000082181 -0.001226097 2 1 -0.003984488 -0.000989601 -0.002123026 3 6 0.007952222 0.001273801 0.003468516 4 1 -0.001486661 -0.000682166 -0.001756816 5 1 0.000248362 0.000068008 -0.000627641 6 6 -0.003543333 -0.002310884 -0.007680894 7 1 0.000581229 0.000171813 -0.000304793 8 1 0.001853297 0.000359322 0.001482567 9 6 0.000919271 0.004100878 0.011273287 10 1 0.002249499 0.000954355 0.003923220 11 6 -0.002339648 -0.003742749 -0.008781902 12 1 0.001188069 0.000696474 0.000801232 13 1 0.000915789 0.000339606 0.001056519 14 6 0.009460850 -0.000063012 0.002663160 15 1 -0.000953670 0.000028632 -0.001276002 16 1 -0.001092548 -0.000286659 -0.000891329 ------------------------------------------------------------------- Cartesian Forces: Max 0.011968240 RMS 0.003821201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004855271 RMS 0.001829787 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 --- -0.21965 0.00608 0.01558 0.01668 0.02060 Eigenvalues --- 0.02453 0.03993 0.05167 0.05245 0.05970 Eigenvalues --- 0.06282 0.06565 0.06685 0.06812 0.06893 Eigenvalues --- 0.07992 0.08064 0.08116 0.08118 0.08705 Eigenvalues --- 0.09231 0.09496 0.14924 0.15032 0.15038 Eigenvalues --- 0.16116 0.18679 0.31814 0.36028 0.36030 Eigenvalues --- 0.36030 0.36032 0.36056 0.36058 0.36058 Eigenvalues --- 0.36063 0.36368 0.38761 0.39284 0.40652 Eigenvalues --- 0.41440 0.490751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R14 R3 R11 R2 1 0.58118 -0.56456 0.18452 0.18452 -0.17675 R9 D5 D25 D2 D24 1 -0.17675 0.13713 -0.13713 0.13433 -0.13433 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00000 0.01976 -0.00091 -0.21965 2 R2 -0.06564 -0.17675 0.00000 0.00608 3 R3 0.06511 0.18452 0.00000 0.01558 4 R4 -0.00350 0.00096 -0.01028 0.01668 5 R5 -0.00423 -0.00242 0.00000 0.02060 6 R6 0.57519 0.58118 0.00538 0.02453 7 R7 -0.00423 -0.00242 0.00000 0.03993 8 R8 -0.00350 0.00096 0.00000 0.05167 9 R9 -0.06564 -0.17675 0.00054 0.05245 10 R10 0.00000 0.01976 0.00000 0.05970 11 R11 0.06510 0.18452 0.00000 0.06282 12 R12 0.00341 -0.00100 0.00008 0.06565 13 R13 0.00412 -0.00110 -0.00115 0.06685 14 R14 -0.57779 -0.56456 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 0.01137 0.01598 -0.00010 0.08064 18 A2 -0.01144 0.02135 0.00013 0.08116 19 A3 -0.00038 -0.03968 0.00000 0.08118 20 A4 0.01480 0.02205 0.00000 0.08705 21 A5 0.03625 0.02742 0.00063 0.09231 22 A6 -0.10673 -0.09508 0.00028 0.09496 23 A7 0.01423 0.00163 0.00000 0.14924 24 A8 -0.01118 -0.00236 0.00087 0.15032 25 A9 -0.04304 -0.02792 0.00000 0.15038 26 A10 -0.04304 -0.02792 -0.00475 0.16116 27 A11 -0.01118 -0.00235 0.00000 0.18679 28 A12 -0.10673 -0.09508 0.00643 0.31814 29 A13 0.01423 0.00163 -0.00013 0.36028 30 A14 0.03625 0.02742 0.00000 0.36030 31 A15 0.01480 0.02205 0.00000 0.36030 32 A16 0.01137 0.01598 -0.00012 0.36032 33 A17 -0.00038 -0.03968 0.00016 0.36056 34 A18 -0.01144 0.02134 0.00000 0.36058 35 A19 -0.01508 -0.02090 0.00000 0.36058 36 A20 -0.03410 -0.02631 0.00025 0.36063 37 A21 0.10939 0.10490 0.00000 0.36368 38 A22 -0.01397 -0.00427 -0.00457 0.38761 39 A23 0.00810 0.02504 0.00000 0.39284 40 A24 0.04274 0.00062 0.00032 0.40652 41 A25 0.10939 0.10490 0.00000 0.41440 42 A26 -0.01508 -0.02090 -0.00841 0.49075 43 A27 -0.03410 -0.02631 0.000001000.00000 44 A28 0.00810 0.02504 0.000001000.00000 45 A29 0.04274 0.00062 0.000001000.00000 46 A30 -0.01397 -0.00427 0.000001000.00000 47 D1 -0.01585 -0.00777 0.000001000.00000 48 D2 0.16840 0.13433 0.000001000.00000 49 D3 0.05681 0.04589 0.000001000.00000 50 D4 -0.01221 -0.00497 0.000001000.00000 51 D5 0.17205 0.13713 0.000001000.00000 52 D6 0.06045 0.04869 0.000001000.00000 53 D7 0.05483 0.06248 0.000001000.00000 54 D8 -0.01626 -0.02440 0.000001000.00000 55 D9 0.16722 0.12360 0.000001000.00000 56 D10 0.05562 0.05866 0.000001000.00000 57 D11 -0.01547 -0.02822 0.000001000.00000 58 D12 0.16802 0.11978 0.000001000.00000 59 D13 0.00663 0.00787 0.000001000.00000 60 D14 -0.00112 0.00967 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.00775 -0.00180 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 0.00112 -0.00967 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 -0.00775 0.00180 0.000001000.00000 67 D21 -0.00663 -0.00787 0.000001000.00000 68 D22 -0.05680 -0.04589 0.000001000.00000 69 D23 -0.06045 -0.04869 0.000001000.00000 70 D24 -0.16840 -0.13433 0.000001000.00000 71 D25 -0.17205 -0.13713 0.000001000.00000 72 D26 0.01585 0.00777 0.000001000.00000 73 D27 0.01221 0.00497 0.000001000.00000 74 D28 0.01547 0.02822 0.000001000.00000 75 D29 -0.16802 -0.11978 0.000001000.00000 76 D30 -0.05562 -0.05867 0.000001000.00000 77 D31 0.01626 0.02440 0.000001000.00000 78 D32 -0.16722 -0.12360 0.000001000.00000 79 D33 -0.05483 -0.06249 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00220 -0.00075 0.000001000.00000 82 D36 -0.00575 -0.00073 0.000001000.00000 83 D37 -0.00220 0.00075 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00795 0.00002 0.000001000.00000 86 D40 0.00575 0.00073 0.000001000.00000 87 D41 0.00795 -0.00002 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=3.765193683D-06 Lambda=-6.08517991D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05290830 RMS(Int)= 0.00222976 Iteration 2 RMS(Cart)= 0.00313273 RMS(Int)= 0.00064169 Iteration 3 RMS(Cart)= 0.00000736 RMS(Int)= 0.00064167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03508 -0.00111 0.00000 0.00123 0.00123 2.03631 R2 2.60250 -0.00054 0.00000 0.00711 0.00709 2.60959 R3 2.60433 -0.00209 0.00000 0.00126 0.00129 2.60562 R4 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R5 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R6 4.19659 0.00105 0.00000 -0.17195 -0.17206 4.02454 R7 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R8 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R9 2.60250 -0.00054 0.00000 0.00711 0.00709 2.60959 R10 2.03508 -0.00111 0.00000 0.00123 0.00123 2.03631 R11 2.60433 -0.00209 0.00000 0.00126 0.00129 2.60562 R12 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R13 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 R14 4.20484 0.00156 0.00000 -0.15594 -0.15583 4.04901 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 2.05716 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A2 2.05534 -0.00127 0.00000 0.00026 0.00020 2.05554 A3 2.11721 0.00208 0.00000 -0.01009 -0.01060 2.10661 A4 2.08518 -0.00031 0.00000 -0.00868 -0.00909 2.07609 A5 2.11063 -0.00080 0.00000 -0.01110 -0.01247 2.09817 A6 1.73657 0.00214 0.00000 0.06003 0.05917 1.79574 A7 2.01625 0.00026 0.00000 -0.00565 -0.00610 2.01016 A8 1.59899 -0.00186 0.00000 -0.01288 -0.01242 1.58657 A9 1.72534 0.00175 0.00000 0.01398 0.01439 1.73973 A10 1.72534 0.00175 0.00000 0.01398 0.01439 1.73973 A11 1.59899 -0.00186 0.00000 -0.01289 -0.01242 1.58657 A12 1.73657 0.00214 0.00000 0.06003 0.05917 1.79574 A13 2.01625 0.00026 0.00000 -0.00565 -0.00610 2.01016 A14 2.11063 -0.00080 0.00000 -0.01110 -0.01247 2.09817 A15 2.08518 -0.00031 0.00000 -0.00868 -0.00909 2.07609 A16 2.05716 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A17 2.11721 0.00208 0.00000 -0.01009 -0.01060 2.10661 A18 2.05534 -0.00127 0.00000 0.00026 0.00020 2.05554 A19 2.08698 -0.00019 0.00000 -0.00840 -0.00845 2.07853 A20 2.10643 -0.00066 0.00000 -0.00720 -0.00985 2.09658 A21 1.73484 0.00214 0.00000 0.05723 0.05643 1.79127 A22 2.02268 -0.00004 0.00000 -0.01242 -0.01261 2.01007 A23 1.61193 -0.00237 0.00000 -0.02965 -0.02910 1.58283 A24 1.70486 0.00241 0.00000 0.04167 0.04164 1.74650 A25 1.73484 0.00214 0.00000 0.05723 0.05643 1.79127 A26 2.08698 -0.00019 0.00000 -0.00840 -0.00845 2.07853 A27 2.10643 -0.00066 0.00000 -0.00720 -0.00985 2.09658 A28 1.61193 -0.00237 0.00000 -0.02965 -0.02911 1.58283 A29 1.70486 0.00241 0.00000 0.04167 0.04164 1.74650 A30 2.02268 -0.00004 0.00000 -0.01242 -0.01261 2.01007 D1 -3.06704 0.00209 0.00000 0.09297 0.09260 -2.97444 D2 -0.33925 -0.00021 0.00000 0.02112 0.02149 -0.31776 D3 1.51763 0.00309 0.00000 0.07469 0.07474 1.59236 D4 0.42776 0.00386 0.00000 0.12606 0.12583 0.55358 D5 -3.12764 0.00156 0.00000 0.05422 0.05472 -3.07292 D6 -1.27076 0.00486 0.00000 0.10778 0.10797 -1.16280 D7 -1.51891 -0.00309 0.00000 -0.07604 -0.07600 -1.59491 D8 3.05113 -0.00153 0.00000 -0.07325 -0.07291 2.97822 D9 0.31056 0.00102 0.00000 0.00959 0.00923 0.31979 D10 1.26984 -0.00485 0.00000 -0.10927 -0.10937 1.16046 D11 -0.44331 -0.00330 0.00000 -0.10647 -0.10628 -0.54959 D12 3.09930 -0.00075 0.00000 -0.02364 -0.02414 3.07516 D13 -2.15735 -0.00032 0.00000 -0.01042 -0.01116 -2.16851 D14 2.09874 -0.00043 0.00000 -0.00376 -0.00406 2.09468 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.02710 0.00010 0.00000 -0.00666 -0.00710 2.02000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09874 0.00043 0.00000 0.00376 0.00406 -2.09468 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.02710 -0.00010 0.00000 0.00666 0.00710 -2.02000 D21 2.15735 0.00032 0.00000 0.01042 0.01116 2.16851 D22 -1.51763 -0.00309 0.00000 -0.07469 -0.07474 -1.59236 D23 1.27076 -0.00486 0.00000 -0.10778 -0.10797 1.16280 D24 0.33925 0.00021 0.00000 -0.02112 -0.02149 0.31776 D25 3.12764 -0.00156 0.00000 -0.05421 -0.05472 3.07292 D26 3.06704 -0.00209 0.00000 -0.09296 -0.09260 2.97444 D27 -0.42776 -0.00386 0.00000 -0.12606 -0.12583 -0.55358 D28 0.44331 0.00330 0.00000 0.10647 0.10628 0.54959 D29 -3.09930 0.00075 0.00000 0.02364 0.02414 -3.07516 D30 -1.26984 0.00485 0.00000 0.10927 0.10937 -1.16046 D31 -3.05113 0.00153 0.00000 0.07325 0.07291 -2.97822 D32 -0.31056 -0.00102 0.00000 -0.00959 -0.00923 -0.31979 D33 1.51891 0.00309 0.00000 0.07604 0.07600 1.59491 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.10309 -0.00039 0.00000 -0.00670 -0.00756 2.09554 D36 -2.14640 -0.00057 0.00000 -0.01967 -0.02141 -2.16781 D37 -2.10310 0.00039 0.00000 0.00670 0.00756 -2.09554 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.03369 -0.00017 0.00000 -0.01297 -0.01385 2.01984 D40 2.14640 0.00057 0.00000 0.01967 0.02141 2.16781 D41 -2.03369 0.00017 0.00000 0.01297 0.01385 -2.01984 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004855 0.000450 NO RMS Force 0.001830 0.000300 NO Maximum Displacement 0.210544 0.001800 NO RMS Displacement 0.052679 0.001200 NO Predicted change in Energy=-3.751719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550659 0.949149 -1.769304 2 1 0 0.113699 0.822393 -2.608183 3 6 0 -0.658839 -0.092719 -0.869423 4 1 0 -1.424280 -0.052873 -0.117944 5 1 0 -0.341044 -1.079674 -1.145285 6 6 0 0.833007 0.372483 0.577497 7 1 0 1.403532 -0.535665 0.546754 8 1 0 0.091284 0.419725 1.351979 9 6 0 1.372724 1.548915 0.096156 10 1 0 2.222354 1.479932 -0.563030 11 6 0 0.620713 2.703938 0.056325 12 1 0 -0.134285 2.861251 0.803203 13 1 0 1.028648 3.597555 -0.375505 14 6 0 -0.880206 2.235907 -1.399394 15 1 0 -1.653303 2.387576 -0.670070 16 1 0 -0.735055 3.047581 -2.086093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077569 0.000000 3 C 1.380933 2.111286 0.000000 4 H 2.119965 3.054956 1.073409 0.000000 5 H 2.132947 2.442278 1.072929 1.811947 0.000000 6 C 2.784699 3.296723 2.129693 2.399981 2.540695 7 H 3.374561 3.669008 2.540696 2.944730 2.490480 8 H 3.230292 3.980644 2.399981 2.163552 2.944730 9 C 2.745735 3.070249 2.784699 3.230293 3.374560 10 H 3.070249 3.010222 3.296722 3.980644 3.669007 11 C 2.790039 3.301042 3.211783 3.436913 4.084674 12 H 3.232228 3.981959 3.434934 3.317335 4.401164 13 H 3.383924 3.677432 4.087748 4.405544 4.934075 14 C 1.378834 2.108801 2.398410 2.678926 3.368731 15 H 2.119720 3.054239 2.679657 2.512585 3.737603 16 H 2.130206 2.438119 3.368617 3.736503 4.251424 6 7 8 9 10 6 C 0.000000 7 H 1.072929 0.000000 8 H 1.073409 1.811947 0.000000 9 C 1.380933 2.132947 2.119965 0.000000 10 H 2.111286 2.442278 3.054956 1.077569 0.000000 11 C 2.398410 3.368731 2.678926 1.378834 2.108801 12 H 2.679657 3.737604 2.512585 2.119720 3.054239 13 H 3.368617 4.251424 3.736503 2.130206 2.438119 14 C 3.211783 4.084675 3.436912 2.790039 3.301042 15 H 3.434932 4.401163 3.317334 3.232227 3.981958 16 H 4.087748 4.934075 4.405543 3.383924 3.677433 11 12 13 14 15 11 C 0.000000 12 H 1.073590 0.000000 13 H 1.073051 1.812156 0.000000 14 C 2.142645 2.408088 2.558545 0.000000 15 H 2.408087 2.168483 2.956971 1.073590 0.000000 16 H 2.558546 2.956971 2.517783 1.073051 1.812156 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 1.372868 0.000280 0.427367 2 1 0 1.505111 0.000937 1.496790 3 6 0 1.064847 -1.199326 -0.183408 4 1 0 1.081777 -1.256126 -1.255180 5 1 0 1.245241 -2.126414 0.325652 6 6 0 -1.064846 -1.199327 -0.183408 7 1 0 -1.245239 -2.126416 0.325651 8 1 0 -1.081775 -1.256126 -1.255180 9 6 0 -1.372868 0.000278 0.427367 10 1 0 -1.505111 0.000935 1.496790 11 6 0 -1.071323 1.199074 -0.183487 12 1 0 -1.084242 1.256458 -1.255465 13 1 0 -1.258892 2.124986 0.325378 14 6 0 1.071322 1.199075 -0.183488 15 1 0 1.084240 1.256458 -1.255466 16 1 0 1.258890 2.124988 0.325377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5573001 3.8028145 2.4156051 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 229.6900108644 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 0.000000 0.000000 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) = -231.602095780 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 -0.003480951 0.000483166 0.000253136 2 1 -0.002287948 -0.000344223 -0.000121252 3 6 0.004171743 -0.000852170 0.001265083 4 1 -0.002038202 -0.000964190 -0.001660660 5 1 -0.001150467 -0.000584640 -0.001007764 6 6 -0.000865758 -0.002422956 -0.003620734 7 1 0.001116726 0.000122336 0.001191158 8 1 0.001837865 0.000244478 0.002098680 9 6 -0.000453567 0.001427141 0.003189366 10 1 0.000178189 0.000424779 0.002270622 11 6 0.001271364 0.000552509 -0.002177096 12 1 0.001508037 0.000728506 0.001468649 13 1 0.000463084 0.000499798 0.000483032 14 6 0.001926817 0.000756874 -0.001541372 15 1 -0.001592836 -0.000238435 -0.001538843 16 1 -0.000604095 0.000167027 -0.000552006 ------------------------------------------------------------------- Cartesian Forces: Max 0.004171743 RMS 0.001585823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004103950 RMS 0.001127472 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 --- -0.21940 0.00603 0.01450 0.01631 0.02078 Eigenvalues --- 0.02520 0.04138 0.04964 0.05252 0.06227 Eigenvalues --- 0.06269 0.06393 0.06600 0.06640 0.07007 Eigenvalues --- 0.07927 0.08189 0.08283 0.08286 0.08679 Eigenvalues --- 0.09690 0.09892 0.14849 0.14872 0.15778 Eigenvalues --- 0.16235 0.19092 0.31539 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36056 0.36058 0.36058 Eigenvalues --- 0.36064 0.36368 0.38697 0.39297 0.40596 Eigenvalues --- 0.41482 0.489511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R14 R3 R11 R2 1 0.58958 -0.56419 0.18366 0.18366 -0.17611 R9 D5 D25 D2 D24 1 -0.17611 0.13257 -0.13257 0.13129 -0.13129 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00000 0.01972 -0.00156 -0.21940 2 R2 -0.06499 -0.17611 0.00000 0.00603 3 R3 0.06475 0.18366 0.00000 0.01450 4 R4 -0.00349 0.00099 0.00299 0.01631 5 R5 -0.00420 -0.00243 0.00000 0.02078 6 R6 0.57715 0.58958 0.00103 0.02520 7 R7 -0.00420 -0.00243 0.00000 0.04138 8 R8 -0.00349 0.00099 0.00013 0.04964 9 R9 -0.06500 -0.17611 0.00000 0.05252 10 R10 0.00000 0.01972 0.00083 0.06227 11 R11 0.06475 0.18366 0.00000 0.06269 12 R12 0.00344 -0.00100 0.00000 0.06393 13 R13 0.00415 -0.00113 0.00000 0.06600 14 R14 -0.57919 -0.56419 -0.00015 0.06640 15 R15 0.00344 -0.00100 -0.00364 0.07007 16 R16 0.00415 -0.00113 0.00000 0.07927 17 A1 0.01033 0.01430 0.00064 0.08189 18 A2 -0.01044 0.02066 -0.00213 0.08283 19 A3 -0.00016 -0.03712 0.00000 0.08286 20 A4 0.01827 0.02492 0.00000 0.08679 21 A5 0.04258 0.03142 0.00077 0.09690 22 A6 -0.10733 -0.09269 0.00169 0.09892 23 A7 0.01634 0.00435 -0.00018 0.14849 24 A8 -0.01053 -0.00284 0.00000 0.14872 25 A9 -0.04457 -0.03167 0.00000 0.15778 26 A10 -0.04457 -0.03168 -0.00018 0.16235 27 A11 -0.01052 -0.00284 0.00000 0.19092 28 A12 -0.10733 -0.09269 0.00601 0.31539 29 A13 0.01634 0.00435 0.00051 0.36029 30 A14 0.04258 0.03142 0.00000 0.36030 31 A15 0.01827 0.02492 0.00000 0.36030 32 A16 0.01033 0.01430 0.00003 0.36032 33 A17 -0.00016 -0.03712 0.00023 0.36056 34 A18 -0.01044 0.02066 0.00000 0.36058 35 A19 -0.01770 -0.02278 0.00000 0.36058 36 A20 -0.04276 -0.03215 0.00068 0.36064 37 A21 0.10874 0.10291 0.00000 0.36368 38 A22 -0.01629 -0.00635 -0.00530 0.38697 39 A23 0.00902 0.02548 0.00000 0.39297 40 A24 0.04431 0.00114 0.00216 0.40596 41 A25 0.10874 0.10291 0.00000 0.41482 42 A26 -0.01770 -0.02278 -0.00269 0.48951 43 A27 -0.04276 -0.03215 0.000001000.00000 44 A28 0.00902 0.02548 0.000001000.00000 45 A29 0.04431 0.00114 0.000001000.00000 46 A30 -0.01629 -0.00635 0.000001000.00000 47 D1 -0.01559 -0.00918 0.000001000.00000 48 D2 0.16597 0.13129 0.000001000.00000 49 D3 0.05478 0.04133 0.000001000.00000 50 D4 -0.01258 -0.00790 0.000001000.00000 51 D5 0.16898 0.13257 0.000001000.00000 52 D6 0.05779 0.04261 0.000001000.00000 53 D7 0.05360 0.06206 0.000001000.00000 54 D8 -0.01620 -0.02222 0.000001000.00000 55 D9 0.16520 0.12083 0.000001000.00000 56 D10 0.05505 0.05943 0.000001000.00000 57 D11 -0.01475 -0.02486 0.000001000.00000 58 D12 0.16665 0.11820 0.000001000.00000 59 D13 0.01006 0.01183 0.000001000.00000 60 D14 -0.00008 0.01112 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.01014 0.00071 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 0.00008 -0.01112 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 -0.01014 -0.00071 0.000001000.00000 67 D21 -0.01006 -0.01183 0.000001000.00000 68 D22 -0.05478 -0.04133 0.000001000.00000 69 D23 -0.05779 -0.04261 0.000001000.00000 70 D24 -0.16597 -0.13129 0.000001000.00000 71 D25 -0.16898 -0.13257 0.000001000.00000 72 D26 0.01559 0.00918 0.000001000.00000 73 D27 0.01258 0.00790 0.000001000.00000 74 D28 0.01475 0.02486 0.000001000.00000 75 D29 -0.16665 -0.11820 0.000001000.00000 76 D30 -0.05506 -0.05943 0.000001000.00000 77 D31 0.01620 0.02222 0.000001000.00000 78 D32 -0.16520 -0.12083 0.000001000.00000 79 D33 -0.05361 -0.06207 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00030 -0.00202 0.000001000.00000 82 D36 -0.01071 -0.00322 0.000001000.00000 83 D37 0.00030 0.00202 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01041 -0.00120 0.000001000.00000 86 D40 0.01071 0.00322 0.000001000.00000 87 D41 0.01041 0.00120 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=1.105347351D-05 Lambda=-1.06254704D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01539372 RMS(Int)= 0.00026082 Iteration 2 RMS(Cart)= 0.00024027 RMS(Int)= 0.00016961 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03631 -0.00128 0.00000 -0.00064 -0.00064 2.03568 R2 2.60959 0.00151 0.00000 0.00691 0.00690 2.61649 R3 2.60562 0.00063 0.00000 0.00599 0.00599 2.61161 R4 2.02845 0.00026 0.00000 0.00089 0.00089 2.02934 R5 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R6 4.02454 0.00311 0.00000 -0.02293 -0.02294 4.00160 R7 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R8 2.02845 0.00026 0.00000 0.00089 0.00089 2.02934 R9 2.60959 0.00151 0.00000 0.00691 0.00690 2.61649 R10 2.03631 -0.00128 0.00000 -0.00064 -0.00064 2.03568 R11 2.60562 0.00063 0.00000 0.00599 0.00599 2.61161 R12 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R13 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 R14 4.04901 0.00410 0.00000 -0.03092 -0.03092 4.01809 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 2.05652 -0.00159 0.00000 -0.00266 -0.00264 2.05389 A2 2.05554 -0.00137 0.00000 -0.00102 -0.00099 2.05455 A3 2.10661 0.00300 0.00000 0.00497 0.00489 2.11150 A4 2.07609 -0.00042 0.00000 -0.00631 -0.00677 2.06932 A5 2.09817 -0.00046 0.00000 -0.00788 -0.00820 2.08997 A6 1.79574 -0.00013 0.00000 0.00946 0.00936 1.80510 A7 2.01016 -0.00025 0.00000 -0.00933 -0.00991 2.00025 A8 1.58657 0.00104 0.00000 0.02655 0.02660 1.61317 A9 1.73973 0.00156 0.00000 0.01479 0.01492 1.75465 A10 1.73973 0.00156 0.00000 0.01479 0.01492 1.75465 A11 1.58657 0.00104 0.00000 0.02655 0.02660 1.61317 A12 1.79574 -0.00013 0.00000 0.00946 0.00936 1.80510 A13 2.01016 -0.00025 0.00000 -0.00933 -0.00991 2.00025 A14 2.09817 -0.00046 0.00000 -0.00788 -0.00820 2.08997 A15 2.07609 -0.00042 0.00000 -0.00631 -0.00677 2.06932 A16 2.05652 -0.00159 0.00000 -0.00266 -0.00264 2.05389 A17 2.10661 0.00300 0.00000 0.00497 0.00489 2.11150 A18 2.05554 -0.00137 0.00000 -0.00102 -0.00099 2.05455 A19 2.07853 -0.00040 0.00000 -0.00743 -0.00776 2.07076 A20 2.09658 -0.00010 0.00000 -0.00402 -0.00435 2.09223 A21 1.79127 -0.00025 0.00000 0.01112 0.01103 1.80230 A22 2.01007 -0.00023 0.00000 -0.00961 -0.01003 2.00004 A23 1.58283 0.00075 0.00000 0.01805 0.01812 1.60095 A24 1.74650 0.00109 0.00000 0.01575 0.01583 1.76232 A25 1.79127 -0.00025 0.00000 0.01112 0.01103 1.80230 A26 2.07853 -0.00040 0.00000 -0.00743 -0.00776 2.07076 A27 2.09658 -0.00010 0.00000 -0.00402 -0.00435 2.09223 A28 1.58283 0.00075 0.00000 0.01805 0.01812 1.60095 A29 1.74650 0.00109 0.00000 0.01575 0.01583 1.76233 A30 2.01007 -0.00023 0.00000 -0.00961 -0.01003 2.00004 D1 -2.97444 0.00188 0.00000 0.06217 0.06201 -2.91243 D2 -0.31776 -0.00078 0.00000 0.00565 0.00578 -0.31198 D3 1.59236 0.00086 0.00000 0.02708 0.02710 1.61946 D4 0.55358 0.00212 0.00000 0.05876 0.05864 0.61223 D5 -3.07292 -0.00054 0.00000 0.00224 0.00241 -3.07051 D6 -1.16280 0.00110 0.00000 0.02367 0.02373 -1.13907 D7 -1.59491 -0.00086 0.00000 -0.02582 -0.02585 -1.62076 D8 2.97822 -0.00148 0.00000 -0.05153 -0.05140 2.92682 D9 0.31979 0.00027 0.00000 -0.00034 -0.00044 0.31935 D10 1.16046 -0.00115 0.00000 -0.02277 -0.02283 1.13763 D11 -0.54959 -0.00177 0.00000 -0.04848 -0.04838 -0.59797 D12 3.07516 -0.00002 0.00000 0.00271 0.00258 3.07774 D13 -2.16851 -0.00007 0.00000 -0.00067 -0.00058 -2.16908 D14 2.09468 -0.00017 0.00000 0.00214 0.00216 2.09684 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.02000 0.00011 0.00000 -0.00280 -0.00274 2.01726 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09468 0.00017 0.00000 -0.00214 -0.00216 -2.09684 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.02000 -0.00011 0.00000 0.00280 0.00274 -2.01726 D21 2.16851 0.00007 0.00000 0.00067 0.00058 2.16908 D22 -1.59236 -0.00086 0.00000 -0.02708 -0.02710 -1.61946 D23 1.16280 -0.00110 0.00000 -0.02367 -0.02373 1.13907 D24 0.31776 0.00078 0.00000 -0.00565 -0.00578 0.31198 D25 3.07292 0.00054 0.00000 -0.00224 -0.00241 3.07051 D26 2.97444 -0.00188 0.00000 -0.06217 -0.06201 2.91243 D27 -0.55358 -0.00212 0.00000 -0.05876 -0.05864 -0.61223 D28 0.54959 0.00177 0.00000 0.04848 0.04838 0.59797 D29 -3.07516 0.00002 0.00000 -0.00271 -0.00258 -3.07774 D30 -1.16046 0.00115 0.00000 0.02277 0.02283 -1.13763 D31 -2.97822 0.00148 0.00000 0.05153 0.05140 -2.92682 D32 -0.31979 -0.00027 0.00000 0.00034 0.00044 -0.31935 D33 1.59491 0.00086 0.00000 0.02582 0.02585 1.62076 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09554 -0.00025 0.00000 -0.00129 -0.00129 2.09424 D36 -2.16781 -0.00022 0.00000 -0.00588 -0.00587 -2.17368 D37 -2.09554 0.00025 0.00000 0.00129 0.00130 -2.09424 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01984 0.00003 0.00000 -0.00459 -0.00458 2.01526 D40 2.16781 0.00022 0.00000 0.00588 0.00587 2.17368 D41 -2.01984 -0.00003 0.00000 0.00459 0.00458 -2.01526 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004104 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.063181 0.001800 NO RMS Displacement 0.015418 0.001200 NO Predicted change in Energy=-5.407183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560809 0.948460 -1.769454 2 1 0 0.080265 0.814160 -2.624685 3 6 0 -0.653604 -0.095712 -0.864923 4 1 0 -1.437547 -0.071454 -0.131393 5 1 0 -0.344019 -1.081858 -1.156006 6 6 0 0.829738 0.366838 0.573748 7 1 0 1.414350 -0.533547 0.549410 8 1 0 0.109525 0.410968 1.369090 9 6 0 1.372889 1.551443 0.106010 10 1 0 2.239958 1.487615 -0.530031 11 6 0 0.616568 2.706654 0.047685 12 1 0 -0.125007 2.875236 0.805728 13 1 0 1.037269 3.600800 -0.372674 14 6 0 -0.872890 2.242197 -1.396919 15 1 0 -1.659814 2.396638 -0.682859 16 1 0 -0.738583 3.047038 -2.095045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077233 0.000000 3 C 1.384587 2.112627 0.000000 4 H 2.119467 3.050340 1.073882 0.000000 5 H 2.132019 2.435553 1.073805 1.807361 0.000000 6 C 2.786127 3.315386 2.117553 2.414520 2.543320 7 H 3.387437 3.697428 2.543320 2.968222 2.510169 8 H 3.254029 4.014182 2.414519 2.208532 2.968222 9 C 2.760460 3.109848 2.786127 3.254029 3.387437 10 H 3.109848 3.083082 3.315386 4.014182 3.697428 11 C 2.789168 3.318240 3.209275 3.459674 4.089550 12 H 3.245606 4.007232 3.449206 3.359158 4.422099 13 H 3.397022 3.708474 4.094577 4.434905 4.944578 14 C 1.382004 2.110736 2.407680 2.696920 3.374476 15 H 2.117953 3.050050 2.693958 2.538700 3.749016 16 H 2.131113 2.436550 3.375988 3.750930 4.252677 6 7 8 9 10 6 C 0.000000 7 H 1.073805 0.000000 8 H 1.073882 1.807361 0.000000 9 C 1.384587 2.132019 2.119467 0.000000 10 H 2.112627 2.435553 3.050340 1.077233 0.000000 11 C 2.407680 3.374476 2.696920 1.382004 2.110736 12 H 2.693959 3.749016 2.538700 2.117953 3.050050 13 H 3.375988 4.252677 3.750930 2.131113 2.436550 14 C 3.209275 4.089550 3.459674 2.789168 3.318240 15 H 3.449206 4.422099 3.359157 3.245605 4.007231 16 H 4.094577 4.944578 4.434905 3.397022 3.708473 11 12 13 14 15 11 C 0.000000 12 H 1.073770 0.000000 13 H 1.073866 1.807196 0.000000 14 C 2.126284 2.410751 2.558043 0.000000 15 H 2.410751 2.191023 2.969929 1.073770 0.000000 16 H 2.558044 2.969929 2.535126 1.073866 1.807196 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 1.380230 0.000644 0.421071 2 1 0 1.541541 0.000325 1.486158 3 6 0 1.058777 -1.203986 -0.181105 4 1 0 1.104266 -1.270991 -1.251928 5 1 0 1.255085 -2.125889 0.333303 6 6 0 -1.058777 -1.203986 -0.181105 7 1 0 -1.255084 -2.125889 0.333303 8 1 0 -1.104266 -1.270991 -1.251928 9 6 0 -1.380230 0.000644 0.421071 10 1 0 -1.541541 0.000325 1.486158 11 6 0 -1.063142 1.203691 -0.180651 12 1 0 -1.095512 1.267694 -1.252023 13 1 0 -1.267563 2.126767 0.328594 14 6 0 1.063142 1.203691 -0.180651 15 1 0 1.095511 1.267694 -1.252023 16 1 0 1.267563 2.126767 0.328594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400115 3.8037334 2.4052275 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 229.3688426470 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 0.000000 0.000000 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) = -231.602654001 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 -0.002163036 0.000498132 0.000812757 2 1 -0.000687191 0.000082590 0.000539824 3 6 0.001434452 0.000433132 -0.001147841 4 1 -0.000160646 -0.000018910 0.000527748 5 1 -0.000441412 -0.000115981 -0.000639350 6 6 0.000986677 0.000293506 -0.001582095 7 1 0.000635832 0.000219929 0.000405455 8 1 -0.000499520 -0.000124588 0.000199081 9 6 -0.000966302 0.000871337 0.001973445 10 1 -0.000551883 0.000124780 0.000671057 11 6 0.003217262 -0.000493180 0.000953849 12 1 -0.000353551 0.000103400 0.000280706 13 1 0.000266031 -0.000142470 -0.000249311 14 6 -0.000697148 -0.001713804 -0.002842630 15 1 -0.000305426 0.000118412 0.000327383 16 1 0.000285862 -0.000136284 -0.000230078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217262 RMS 0.000972837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002828482 RMS 0.000611964 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 --- -0.21906 0.00603 0.01426 0.01690 0.02072 Eigenvalues --- 0.02478 0.04188 0.04876 0.05337 0.06089 Eigenvalues --- 0.06248 0.06481 0.06669 0.06736 0.07134 Eigenvalues --- 0.07904 0.08168 0.08261 0.08278 0.08654 Eigenvalues --- 0.09835 0.10029 0.14878 0.14904 0.15927 Eigenvalues --- 0.16294 0.19192 0.31270 0.36027 0.36030 Eigenvalues --- 0.36030 0.36033 0.36056 0.36058 0.36058 Eigenvalues --- 0.36064 0.36368 0.38581 0.39287 0.40582 Eigenvalues --- 0.41517 0.488741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R14 R3 R11 R2 1 0.59822 -0.55746 0.18270 0.18270 -0.17701 R9 D5 D25 D2 D24 1 -0.17701 0.13027 -0.13027 0.12819 -0.12819 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00000 0.01964 -0.00189 -0.21906 2 R2 -0.06472 -0.17701 0.00000 0.00603 3 R3 0.06463 0.18270 0.00000 0.01426 4 R4 -0.00347 0.00084 -0.00040 0.01690 5 R5 -0.00418 -0.00266 0.00000 0.02072 6 R6 0.57847 0.59822 0.00036 0.02478 7 R7 -0.00419 -0.00266 0.00000 0.04188 8 R8 -0.00347 0.00084 -0.00022 0.04876 9 R9 -0.06472 -0.17701 0.00000 0.05337 10 R10 0.00000 0.01964 0.00038 0.06089 11 R11 0.06462 0.18270 0.00000 0.06248 12 R12 0.00345 -0.00109 0.00000 0.06481 13 R13 0.00416 -0.00135 0.00000 0.06669 14 R14 -0.57946 -0.55746 0.00005 0.06736 15 R15 0.00345 -0.00109 0.00016 0.07134 16 R16 0.00416 -0.00135 0.00000 0.07904 17 A1 0.01005 0.01393 0.00009 0.08168 18 A2 -0.01014 0.02045 0.00000 0.08261 19 A3 -0.00002 -0.03677 -0.00023 0.08278 20 A4 0.02188 0.02899 0.00000 0.08654 21 A5 0.04565 0.03543 -0.00034 0.09835 22 A6 -0.10765 -0.09426 -0.00012 0.10029 23 A7 0.01900 0.00882 -0.00001 0.14878 24 A8 -0.01010 -0.00817 0.00000 0.14904 25 A9 -0.04579 -0.03579 0.00000 0.15927 26 A10 -0.04580 -0.03579 -0.00107 0.16294 27 A11 -0.01010 -0.00817 0.00000 0.19192 28 A12 -0.10765 -0.09427 0.00219 0.31270 29 A13 0.01900 0.00882 0.00084 0.36027 30 A14 0.04565 0.03543 0.00000 0.36030 31 A15 0.02188 0.02899 0.00000 0.36030 32 A16 0.01005 0.01393 0.00055 0.36033 33 A17 -0.00002 -0.03677 -0.00001 0.36056 34 A18 -0.01014 0.02045 0.00000 0.36058 35 A19 -0.02071 -0.02365 0.00000 0.36058 36 A20 -0.04595 -0.03352 -0.00005 0.36064 37 A21 0.10824 0.10029 0.00000 0.36368 38 A22 -0.01854 -0.00583 -0.00149 0.38581 39 A23 0.00957 0.02183 0.00000 0.39287 40 A24 0.04531 -0.00145 0.00033 0.40582 41 A25 0.10824 0.10029 0.00000 0.41517 42 A26 -0.02071 -0.02365 -0.00440 0.48874 43 A27 -0.04595 -0.03352 0.000001000.00000 44 A28 0.00957 0.02183 0.000001000.00000 45 A29 0.04531 -0.00145 0.000001000.00000 46 A30 -0.01854 -0.00583 0.000001000.00000 47 D1 -0.01516 -0.02179 0.000001000.00000 48 D2 0.16456 0.12819 0.000001000.00000 49 D3 0.05363 0.03429 0.000001000.00000 50 D4 -0.01269 -0.01971 0.000001000.00000 51 D5 0.16703 0.13027 0.000001000.00000 52 D6 0.05610 0.03636 0.000001000.00000 53 D7 0.05305 0.06701 0.000001000.00000 54 D8 -0.01565 -0.01055 0.000001000.00000 55 D9 0.16429 0.12020 0.000001000.00000 56 D10 0.05485 0.06355 0.000001000.00000 57 D11 -0.01385 -0.01401 0.000001000.00000 58 D12 0.16609 0.11674 0.000001000.00000 59 D13 0.01062 0.01249 0.000001000.00000 60 D14 -0.00037 0.01015 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.01098 0.00234 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 0.00037 -0.01015 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 -0.01098 -0.00234 0.000001000.00000 67 D21 -0.01062 -0.01249 0.000001000.00000 68 D22 -0.05362 -0.03428 0.000001000.00000 69 D23 -0.05610 -0.03636 0.000001000.00000 70 D24 -0.16456 -0.12819 0.000001000.00000 71 D25 -0.16703 -0.13027 0.000001000.00000 72 D26 0.01516 0.02179 0.000001000.00000 73 D27 0.01268 0.01971 0.000001000.00000 74 D28 0.01386 0.01401 0.000001000.00000 75 D29 -0.16609 -0.11674 0.000001000.00000 76 D30 -0.05485 -0.06355 0.000001000.00000 77 D31 0.01565 0.01055 0.000001000.00000 78 D32 -0.16429 -0.12020 0.000001000.00000 79 D33 -0.05305 -0.06701 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00030 -0.00118 0.000001000.00000 82 D36 -0.01144 -0.00234 0.000001000.00000 83 D37 0.00030 0.00118 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01114 -0.00117 0.000001000.00000 86 D40 0.01144 0.00234 0.000001000.00000 87 D41 0.01114 0.00116 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=1.636914521D-05 Lambda=-9.11751697D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00434179 RMS(Int)= 0.00001628 Iteration 2 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R2 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61371 R3 2.61161 -0.00155 0.00000 -0.00013 -0.00013 2.61148 R4 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R5 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R6 4.00160 0.00108 0.00000 0.00479 0.00479 4.00639 R7 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R8 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R9 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61371 R10 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R11 2.61161 -0.00155 0.00000 -0.00013 -0.00013 2.61148 R12 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 R13 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 R14 4.01809 0.00283 0.00000 -0.00751 -0.00751 4.01058 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 2.05389 -0.00073 0.00000 -0.00206 -0.00206 2.05182 A2 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A3 2.11150 0.00127 0.00000 0.00138 0.00136 2.11286 A4 2.06932 0.00018 0.00000 0.00179 0.00179 2.07111 A5 2.08997 -0.00044 0.00000 -0.00321 -0.00321 2.08676 A6 1.80510 0.00026 0.00000 0.00279 0.00278 1.80788 A7 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00004 A8 1.61317 -0.00067 0.00000 -0.00311 -0.00311 1.61006 A9 1.75465 0.00078 0.00000 0.00345 0.00346 1.75810 A10 1.75465 0.00078 0.00000 0.00345 0.00346 1.75810 A11 1.61317 -0.00067 0.00000 -0.00311 -0.00311 1.61006 A12 1.80510 0.00026 0.00000 0.00279 0.00278 1.80787 A13 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00004 A14 2.08997 -0.00044 0.00000 -0.00321 -0.00321 2.08676 A15 2.06932 0.00018 0.00000 0.00179 0.00179 2.07111 A16 2.05389 -0.00073 0.00000 -0.00206 -0.00206 2.05182 A17 2.11150 0.00127 0.00000 0.00138 0.00136 2.11286 A18 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A19 2.07076 0.00015 0.00000 0.00028 0.00027 2.07103 A20 2.09223 -0.00025 0.00000 -0.00361 -0.00362 2.08861 A21 1.80230 -0.00002 0.00000 0.00497 0.00496 1.80725 A22 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 A23 1.60095 -0.00051 0.00000 -0.00047 -0.00047 1.60048 A24 1.76232 0.00050 0.00000 0.00272 0.00274 1.76506 A25 1.80230 -0.00002 0.00000 0.00497 0.00496 1.80726 A26 2.07076 0.00015 0.00000 0.00028 0.00027 2.07103 A27 2.09223 -0.00025 0.00000 -0.00361 -0.00362 2.08861 A28 1.60095 -0.00051 0.00000 -0.00047 -0.00047 1.60048 A29 1.76233 0.00050 0.00000 0.00272 0.00274 1.76506 A30 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 D1 -2.91243 -0.00010 0.00000 0.00143 0.00142 -2.91101 D2 -0.31198 -0.00047 0.00000 -0.00188 -0.00188 -0.31386 D3 1.61946 0.00048 0.00000 0.00285 0.00285 1.62230 D4 0.61223 0.00028 0.00000 0.00786 0.00786 0.62008 D5 -3.07051 -0.00009 0.00000 0.00455 0.00455 -3.06596 D6 -1.13907 0.00086 0.00000 0.00928 0.00928 -1.12979 D7 -1.62076 -0.00060 0.00000 -0.00158 -0.00158 -1.62234 D8 2.92682 -0.00002 0.00000 -0.00406 -0.00406 2.92277 D9 0.31935 -0.00010 0.00000 0.00361 0.00360 0.32295 D10 1.13763 -0.00100 0.00000 -0.00815 -0.00816 1.12948 D11 -0.59797 -0.00042 0.00000 -0.01063 -0.01063 -0.60860 D12 3.07774 -0.00050 0.00000 -0.00296 -0.00297 3.07477 D13 -2.16908 0.00006 0.00000 0.00101 0.00100 -2.16808 D14 2.09684 0.00004 0.00000 0.00146 0.00146 2.09830 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.01726 0.00002 0.00000 -0.00045 -0.00045 2.01681 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09684 -0.00004 0.00000 -0.00146 -0.00146 -2.09830 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.01726 -0.00002 0.00000 0.00045 0.00045 -2.01681 D21 2.16908 -0.00006 0.00000 -0.00101 -0.00100 2.16808 D22 -1.61946 -0.00048 0.00000 -0.00285 -0.00285 -1.62230 D23 1.13907 -0.00086 0.00000 -0.00928 -0.00928 1.12979 D24 0.31198 0.00047 0.00000 0.00188 0.00188 0.31386 D25 3.07051 0.00009 0.00000 -0.00455 -0.00455 3.06596 D26 2.91243 0.00010 0.00000 -0.00143 -0.00142 2.91101 D27 -0.61223 -0.00028 0.00000 -0.00786 -0.00786 -0.62008 D28 0.59797 0.00042 0.00000 0.01063 0.01063 0.60860 D29 -3.07774 0.00050 0.00000 0.00296 0.00297 -3.07477 D30 -1.13763 0.00100 0.00000 0.00815 0.00816 -1.12948 D31 -2.92682 0.00002 0.00000 0.00406 0.00406 -2.92277 D32 -0.31935 0.00010 0.00000 -0.00361 -0.00360 -0.32295 D33 1.62076 0.00060 0.00000 0.00158 0.00158 1.62234 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09424 0.00000 0.00000 0.00100 0.00100 2.09524 D36 -2.17368 0.00007 0.00000 0.00085 0.00085 -2.17283 D37 -2.09424 0.00000 0.00000 -0.00100 -0.00100 -2.09524 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01526 0.00007 0.00000 -0.00015 -0.00015 2.01511 D40 2.17368 -0.00007 0.00000 -0.00085 -0.00084 2.17283 D41 -2.01526 -0.00007 0.00000 0.00015 0.00015 -2.01511 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002828 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.016805 0.001800 NO RMS Displacement 0.004345 0.001200 NO Predicted change in Energy=-3.747490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566553 0.947606 -1.770114 2 1 0 0.071372 0.812305 -2.626875 3 6 0 -0.654093 -0.095685 -0.866295 4 1 0 -1.435790 -0.074896 -0.129103 5 1 0 -0.345112 -1.080768 -1.162537 6 6 0 0.831027 0.367419 0.574100 7 1 0 1.420213 -0.530288 0.549625 8 1 0 0.108432 0.406637 1.368614 9 6 0 1.373671 1.552624 0.111680 10 1 0 2.242445 1.489309 -0.521184 11 6 0 0.615491 2.706141 0.046035 12 1 0 -0.127162 2.878546 0.803251 13 1 0 1.040598 3.598557 -0.374014 14 6 0 -0.871183 2.242553 -1.395868 15 1 0 -1.658509 2.401027 -0.681980 16 1 0 -0.736558 3.044388 -2.097652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076705 0.000000 3 C 1.383115 2.109594 0.000000 4 H 2.119906 3.049185 1.074679 0.000000 5 H 2.128963 2.429294 1.074065 1.808132 0.000000 6 C 2.790194 3.319825 2.120090 2.414248 2.548814 7 H 3.393022 3.702982 2.548814 2.970657 2.520099 8 H 3.255744 4.016202 2.414248 2.204463 2.970657 9 C 2.769778 3.121497 2.790194 3.255744 3.393022 10 H 3.121497 3.099327 3.319825 4.016202 3.702983 11 C 2.790712 3.320712 3.208491 3.460144 4.089509 12 H 3.247122 4.009306 3.451244 3.362233 4.425832 13 H 3.399938 3.711871 4.094111 4.436974 4.943485 14 C 1.381936 2.109360 2.407266 2.700749 3.372781 15 H 2.118688 3.049450 2.697479 2.546659 3.752178 16 H 2.129009 2.432082 3.373885 3.754203 4.247891 6 7 8 9 10 6 C 0.000000 7 H 1.074065 0.000000 8 H 1.074679 1.808132 0.000000 9 C 1.383115 2.128963 2.119906 0.000000 10 H 2.109594 2.429294 3.049185 1.076705 0.000000 11 C 2.407266 3.372781 2.700749 1.381936 2.109360 12 H 2.697479 3.752178 2.546659 2.118688 3.049450 13 H 3.373885 4.247891 3.754203 2.129009 2.432082 14 C 3.208492 4.089509 3.460144 2.790712 3.320712 15 H 3.451244 4.425832 3.362234 3.247122 4.009305 16 H 4.094111 4.943485 4.436975 3.399938 3.711871 11 12 13 14 15 11 C 0.000000 12 H 1.074538 0.000000 13 H 1.074041 1.807770 0.000000 14 C 2.122309 2.407110 2.556920 0.000000 15 H 2.407110 2.186083 2.968855 1.074538 0.000000 16 H 2.556920 2.968856 2.536990 1.074041 1.807770 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 1.384889 0.000384 0.418083 2 1 0 1.549664 -0.000434 1.482106 3 6 0 1.060045 -1.203626 -0.180119 4 1 0 1.102231 -1.274861 -1.251604 5 1 0 1.260050 -2.123379 0.337249 6 6 0 -1.060045 -1.203626 -0.180119 7 1 0 -1.260050 -2.123379 0.337249 8 1 0 -1.102231 -1.274862 -1.251604 9 6 0 -1.384889 0.000384 0.418084 10 1 0 -1.549663 -0.000434 1.482106 11 6 0 -1.061155 1.203640 -0.179509 12 1 0 -1.093042 1.271781 -1.251410 13 1 0 -1.268495 2.124502 0.332924 14 6 0 1.061155 1.203641 -0.179509 15 1 0 1.093042 1.271781 -1.251410 16 1 0 1.268495 2.124502 0.332925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5449157 3.7969705 2.4016943 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 229.3380439728 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000000 0.000000 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) = -231.602703473 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 -0.000557755 0.000279696 0.001244379 2 1 -0.000517705 0.000066319 0.000069527 3 6 0.000066105 -0.000712969 -0.001031290 4 1 0.000384610 0.000072950 0.000173396 5 1 -0.000367664 -0.000088451 -0.000209071 6 6 0.001201048 -0.000359041 0.000069462 7 1 0.000219228 0.000094558 0.000360148 8 1 -0.000180210 -0.000103177 -0.000374416 9 6 -0.001280426 0.000054323 0.000543486 10 1 -0.000096102 0.000197783 0.000478432 11 6 0.001949000 0.000739698 0.001019255 12 1 0.000129109 0.000019730 -0.000039234 13 1 0.000009545 -0.000035436 -0.000164711 14 6 -0.001160288 -0.000229877 -0.001996373 15 1 0.000033701 -0.000010022 -0.000131770 16 1 0.000167805 0.000013917 -0.000011218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996373 RMS 0.000632226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001837753 RMS 0.000394256 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 --- -0.20928 0.00602 0.01246 0.01419 0.02076 Eigenvalues --- 0.03067 0.04189 0.05048 0.05339 0.06140 Eigenvalues --- 0.06249 0.06486 0.06681 0.06805 0.07129 Eigenvalues --- 0.07894 0.08173 0.08276 0.08285 0.08672 Eigenvalues --- 0.09771 0.10087 0.14849 0.14877 0.15980 Eigenvalues --- 0.16278 0.19235 0.28906 0.36030 0.36030 Eigenvalues --- 0.36031 0.36053 0.36058 0.36058 0.36059 Eigenvalues --- 0.36170 0.36368 0.37885 0.39308 0.40534 Eigenvalues --- 0.41534 0.471221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R14 R11 R3 R2 1 0.61924 -0.52263 0.18216 0.18216 -0.17588 R9 D2 D24 D12 D29 1 -0.17588 0.13589 -0.13589 0.12782 -0.12782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00000 0.01978 -0.00099 -0.20928 2 R2 -0.06459 -0.17588 0.00000 0.00602 3 R3 0.06464 0.18216 0.00081 0.01246 4 R4 -0.00346 -0.00253 0.00000 0.01419 5 R5 -0.00417 -0.00370 0.00000 0.02076 6 R6 0.57939 0.61924 -0.00045 0.03067 7 R7 -0.00417 -0.00370 0.00000 0.04189 8 R8 -0.00346 -0.00253 -0.00026 0.05048 9 R9 -0.06459 -0.17588 0.00000 0.05339 10 R10 0.00000 0.01978 0.00015 0.06140 11 R11 0.06464 0.18216 0.00000 0.06249 12 R12 0.00347 -0.00421 0.00000 0.06486 13 R13 0.00418 -0.00211 0.00000 0.06681 14 R14 -0.57903 -0.52263 -0.00012 0.06805 15 R15 0.00347 -0.00421 0.00003 0.07129 16 R16 0.00418 -0.00211 0.00000 0.07894 17 A1 0.00989 0.01578 -0.00016 0.08173 18 A2 -0.00992 0.02073 0.00000 0.08276 19 A3 0.00008 -0.03118 -0.00022 0.08285 20 A4 0.02191 0.02667 0.00000 0.08672 21 A5 0.04613 0.04665 -0.00033 0.09771 22 A6 -0.10823 -0.10827 0.00010 0.10087 23 A7 0.01908 0.01167 0.00000 0.14849 24 A8 -0.00938 -0.00652 0.00000 0.14877 25 A9 -0.04606 -0.04504 0.00000 0.15980 26 A10 -0.04606 -0.04504 0.00028 0.16278 27 A11 -0.00938 -0.00651 0.00000 0.19235 28 A12 -0.10823 -0.10827 0.00278 0.28906 29 A13 0.01908 0.01167 0.00000 0.36030 30 A14 0.04613 0.04665 0.00000 0.36030 31 A15 0.02191 0.02667 0.00002 0.36031 32 A16 0.00989 0.01578 0.00004 0.36053 33 A17 0.00008 -0.03118 0.00000 0.36058 34 A18 -0.00992 0.02073 0.00000 0.36058 35 A19 -0.02117 -0.02393 0.00002 0.36059 36 A20 -0.04658 -0.02289 -0.00026 0.36170 37 A21 0.10790 0.08346 0.00000 0.36368 38 A22 -0.01882 -0.00274 -0.00136 0.37885 39 A23 0.00979 0.01923 0.00000 0.39308 40 A24 0.04578 -0.00959 0.00065 0.40534 41 A25 0.10790 0.08346 0.00000 0.41534 42 A26 -0.02117 -0.02393 -0.00117 0.47122 43 A27 -0.04658 -0.02289 0.000001000.00000 44 A28 0.00979 0.01923 0.000001000.00000 45 A29 0.04578 -0.00959 0.000001000.00000 46 A30 -0.01882 -0.00274 0.000001000.00000 47 D1 -0.01554 -0.03717 0.000001000.00000 48 D2 0.16404 0.13589 0.000001000.00000 49 D3 0.05295 0.02629 0.000001000.00000 50 D4 -0.01357 -0.05735 0.000001000.00000 51 D5 0.16601 0.11571 0.000001000.00000 52 D6 0.05492 0.00611 0.000001000.00000 53 D7 0.05324 0.07272 0.000001000.00000 54 D8 -0.01546 0.00827 0.000001000.00000 55 D9 0.16415 0.10870 0.000001000.00000 56 D10 0.05552 0.09185 0.000001000.00000 57 D11 -0.01318 0.02739 0.000001000.00000 58 D12 0.16643 0.12782 0.000001000.00000 59 D13 0.01118 0.01019 0.000001000.00000 60 D14 -0.00009 0.00574 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.01126 0.00445 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 0.00008 -0.00575 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 -0.01126 -0.00445 0.000001000.00000 67 D21 -0.01118 -0.01020 0.000001000.00000 68 D22 -0.05294 -0.02629 0.000001000.00000 69 D23 -0.05492 -0.00611 0.000001000.00000 70 D24 -0.16404 -0.13589 0.000001000.00000 71 D25 -0.16602 -0.11571 0.000001000.00000 72 D26 0.01554 0.03717 0.000001000.00000 73 D27 0.01357 0.05735 0.000001000.00000 74 D28 0.01319 -0.02739 0.000001000.00000 75 D29 -0.16643 -0.12782 0.000001000.00000 76 D30 -0.05552 -0.09185 0.000001000.00000 77 D31 0.01546 -0.00827 0.000001000.00000 78 D32 -0.16415 -0.10870 0.000001000.00000 79 D33 -0.05324 -0.07272 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00045 -0.00479 0.000001000.00000 82 D36 -0.01171 -0.00435 0.000001000.00000 83 D37 0.00045 0.00479 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01126 0.00044 0.000001000.00000 86 D40 0.01171 0.00435 0.000001000.00000 87 D41 0.01126 -0.00044 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.680606730D-06 Lambda=-9.94039869D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00960229 RMS(Int)= 0.00006341 Iteration 2 RMS(Cart)= 0.00006265 RMS(Int)= 0.00002192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R2 2.61371 0.00007 0.00000 -0.00024 -0.00023 2.61348 R3 2.61148 -0.00015 0.00000 0.00368 0.00368 2.61516 R4 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R5 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R6 4.00639 0.00095 0.00000 0.00650 0.00651 4.01290 R7 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R8 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R9 2.61371 0.00007 0.00000 -0.00024 -0.00023 2.61348 R10 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R11 2.61148 -0.00015 0.00000 0.00368 0.00368 2.61516 R12 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R13 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 R14 4.01058 0.00184 0.00000 -0.01311 -0.01312 3.99746 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 2.05182 -0.00066 0.00000 -0.00368 -0.00367 2.04815 A2 2.05313 -0.00068 0.00000 -0.00506 -0.00505 2.04808 A3 2.11286 0.00139 0.00000 0.00990 0.00986 2.12272 A4 2.07111 0.00011 0.00000 0.00238 0.00238 2.07349 A5 2.08676 -0.00009 0.00000 -0.00098 -0.00099 2.08576 A6 1.80788 -0.00008 0.00000 0.00149 0.00142 1.80930 A7 2.00004 -0.00001 0.00000 -0.00192 -0.00191 1.99814 A8 1.61006 -0.00044 0.00000 -0.00909 -0.00906 1.60100 A9 1.75810 0.00051 0.00000 0.00818 0.00820 1.76630 A10 1.75810 0.00051 0.00000 0.00818 0.00820 1.76630 A11 1.61006 -0.00044 0.00000 -0.00909 -0.00906 1.60100 A12 1.80787 -0.00008 0.00000 0.00149 0.00142 1.80930 A13 2.00004 -0.00001 0.00000 -0.00192 -0.00191 1.99814 A14 2.08676 -0.00009 0.00000 -0.00098 -0.00099 2.08576 A15 2.07111 0.00011 0.00000 0.00238 0.00238 2.07349 A16 2.05182 -0.00066 0.00000 -0.00368 -0.00367 2.04815 A17 2.11286 0.00139 0.00000 0.00990 0.00986 2.12272 A18 2.05313 -0.00068 0.00000 -0.00506 -0.00505 2.04808 A19 2.07103 0.00004 0.00000 -0.00018 -0.00022 2.07081 A20 2.08861 0.00000 0.00000 -0.00408 -0.00410 2.08452 A21 1.80725 -0.00024 0.00000 0.00499 0.00492 1.81218 A22 1.99966 0.00001 0.00000 -0.00268 -0.00272 1.99694 A23 1.60048 -0.00016 0.00000 0.00487 0.00487 1.60535 A24 1.76506 0.00030 0.00000 0.00361 0.00366 1.76873 A25 1.80726 -0.00024 0.00000 0.00499 0.00492 1.81218 A26 2.07103 0.00004 0.00000 -0.00018 -0.00022 2.07082 A27 2.08861 0.00000 0.00000 -0.00408 -0.00410 2.08452 A28 1.60048 -0.00016 0.00000 0.00487 0.00487 1.60534 A29 1.76506 0.00030 0.00000 0.00361 0.00366 1.76873 A30 1.99966 0.00001 0.00000 -0.00268 -0.00272 1.99694 D1 -2.91101 -0.00017 0.00000 0.00599 0.00598 -2.90503 D2 -0.31386 -0.00016 0.00000 0.00436 0.00436 -0.30950 D3 1.62230 0.00037 0.00000 0.01511 0.01510 1.63740 D4 0.62008 -0.00014 0.00000 0.00394 0.00394 0.62402 D5 -3.06596 -0.00013 0.00000 0.00230 0.00232 -3.06364 D6 -1.12979 0.00040 0.00000 0.01305 0.01306 -1.11674 D7 -1.62234 -0.00046 0.00000 -0.01361 -0.01363 -1.63597 D8 2.92277 -0.00014 0.00000 -0.02230 -0.02229 2.90048 D9 0.32295 -0.00025 0.00000 -0.00755 -0.00757 0.31538 D10 1.12948 -0.00048 0.00000 -0.01126 -0.01129 1.11818 D11 -0.60860 -0.00016 0.00000 -0.01995 -0.01995 -0.62855 D12 3.07477 -0.00027 0.00000 -0.00520 -0.00523 3.06953 D13 -2.16808 -0.00008 0.00000 -0.00295 -0.00296 -2.17104 D14 2.09830 -0.00004 0.00000 0.00001 0.00002 2.09832 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.01681 -0.00005 0.00000 -0.00296 -0.00298 2.01383 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09830 0.00004 0.00000 -0.00001 -0.00001 -2.09831 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.01681 0.00005 0.00000 0.00296 0.00298 -2.01382 D21 2.16808 0.00008 0.00000 0.00295 0.00296 2.17104 D22 -1.62230 -0.00037 0.00000 -0.01511 -0.01510 -1.63740 D23 1.12979 -0.00040 0.00000 -0.01305 -0.01306 1.11674 D24 0.31386 0.00016 0.00000 -0.00436 -0.00436 0.30950 D25 3.06596 0.00013 0.00000 -0.00231 -0.00232 3.06364 D26 2.91101 0.00017 0.00000 -0.00600 -0.00598 2.90503 D27 -0.62008 0.00014 0.00000 -0.00394 -0.00394 -0.62402 D28 0.60860 0.00016 0.00000 0.01995 0.01995 0.62855 D29 -3.07477 0.00027 0.00000 0.00519 0.00523 -3.06954 D30 -1.12948 0.00048 0.00000 0.01126 0.01129 -1.11818 D31 -2.92277 0.00014 0.00000 0.02230 0.02229 -2.90048 D32 -0.32295 0.00025 0.00000 0.00755 0.00757 -0.31538 D33 1.62234 0.00046 0.00000 0.01361 0.01363 1.63597 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09524 -0.00005 0.00000 0.00211 0.00211 2.09736 D36 -2.17283 -0.00004 0.00000 0.00095 0.00094 -2.17189 D37 -2.09524 0.00005 0.00000 -0.00211 -0.00211 -2.09735 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01511 0.00002 0.00000 -0.00116 -0.00117 2.01394 D40 2.17283 0.00004 0.00000 -0.00094 -0.00094 2.17189 D41 -2.01511 -0.00002 0.00000 0.00117 0.00117 -2.01394 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.037004 0.001800 NO RMS Displacement 0.009602 0.001200 NO Predicted change in Energy=-4.767767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574524 0.947228 -1.767082 2 1 0 0.051790 0.810460 -2.631865 3 6 0 -0.653648 -0.100445 -0.867757 4 1 0 -1.427409 -0.085582 -0.122509 5 1 0 -0.348530 -1.084177 -1.173249 6 6 0 0.833884 0.363410 0.574976 7 1 0 1.431391 -0.529147 0.553064 8 1 0 0.105585 0.392447 1.364316 9 6 0 1.370752 1.553823 0.119612 10 1 0 2.247394 1.495116 -0.502382 11 6 0 0.612875 2.709174 0.042645 12 1 0 -0.126309 2.891803 0.800688 13 1 0 1.045926 3.597552 -0.378535 14 6 0 -0.868932 2.247103 -1.394540 15 1 0 -1.660111 2.413522 -0.686927 16 1 0 -0.731845 3.043189 -2.102774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076487 0.000000 3 C 1.382992 2.107005 0.000000 4 H 2.121021 3.047587 1.074393 0.000000 5 H 2.128455 2.424349 1.074314 1.806994 0.000000 6 C 2.794583 3.330969 2.123533 2.408636 2.559278 7 H 3.403888 3.720432 2.559278 2.970839 2.540932 8 H 3.252074 4.018344 2.408636 2.188431 2.970837 9 C 2.776990 3.140521 2.794583 3.252072 3.403890 10 H 3.140521 3.134346 3.330970 4.018344 3.720435 11 C 2.790964 3.327602 3.213545 3.464202 4.097830 12 H 3.252032 4.018224 3.466316 3.377866 4.444573 13 H 3.402666 3.719365 4.099155 4.443918 4.949208 14 C 1.383885 2.107758 2.415539 2.715028 3.378937 15 H 2.120200 3.046833 2.713982 2.572593 3.767048 16 H 2.128495 2.424686 3.378434 3.767554 4.248070 6 7 8 9 10 6 C 0.000000 7 H 1.074314 0.000000 8 H 1.074393 1.806994 0.000000 9 C 1.382992 2.128454 2.121021 0.000000 10 H 2.107005 2.424348 3.047587 1.076487 0.000000 11 C 2.415539 3.378937 2.715028 1.383885 2.107758 12 H 2.713981 3.767047 2.572593 2.120200 3.046833 13 H 3.378435 4.248070 3.767555 2.128495 2.424686 14 C 3.213546 4.097830 3.464205 2.790964 3.327600 15 H 3.466320 4.444576 3.377873 3.252033 4.018224 16 H 4.099155 4.949207 4.443921 3.402664 3.719362 11 12 13 14 15 11 C 0.000000 12 H 1.074419 0.000000 13 H 1.074310 1.806317 0.000000 14 C 2.115364 2.405443 2.553950 0.000000 15 H 2.405442 2.189589 2.969793 1.074419 0.000000 16 H 2.553950 2.969794 2.537870 1.074310 1.806317 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 1.388495 0.000060 0.411594 2 1 0 1.567173 0.000195 1.473148 3 6 0 1.061765 -1.207740 -0.177586 4 1 0 1.094213 -1.286782 -1.248576 5 1 0 1.270464 -2.124013 0.343029 6 6 0 -1.061768 -1.207738 -0.177584 7 1 0 -1.270468 -2.124009 0.343033 8 1 0 -1.094218 -1.286782 -1.248574 9 6 0 -1.388495 0.000064 0.411594 10 1 0 -1.567173 0.000201 1.473148 11 6 0 -1.057681 1.207798 -0.177540 12 1 0 -1.094792 1.285811 -1.248480 13 1 0 -1.268933 2.124061 0.342053 14 6 0 1.057684 1.207796 -0.177538 15 1 0 1.094797 1.285811 -1.248477 16 1 0 1.268937 2.124057 0.342057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5292921 3.7953102 2.3914342 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 229.1183732566 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 0.000000 0.000001 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) = -231.602734949 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 0.000462738 -0.001018491 0.000844205 2 1 0.000058917 0.000001632 0.000056691 3 6 -0.001775618 0.000649332 -0.002494504 4 1 0.000243459 0.000298722 0.000257844 5 1 0.000051079 0.000187259 -0.000036709 6 6 0.002142621 0.001871122 0.001305726 7 1 -0.000021407 0.000164652 -0.000106986 8 1 -0.000332340 0.000119188 -0.000300617 9 6 -0.000483248 -0.001313448 -0.000073305 10 1 -0.000053364 -0.000033379 -0.000052210 11 6 0.000555423 -0.000023329 0.000880375 12 1 -0.000263967 -0.000143426 -0.000073531 13 1 0.000031093 -0.000150310 -0.000052074 14 6 -0.000820494 -0.000452357 -0.000454112 15 1 0.000108992 -0.000027146 0.000288195 16 1 0.000096115 -0.000130021 0.000011013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002494504 RMS 0.000742399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001842517 RMS 0.000371154 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 --- -0.21000 0.00602 0.01412 0.01568 0.02072 Eigenvalues --- 0.03355 0.04164 0.04946 0.05336 0.06081 Eigenvalues --- 0.06255 0.06488 0.06702 0.06731 0.07117 Eigenvalues --- 0.07875 0.08054 0.08217 0.08292 0.08700 Eigenvalues --- 0.09686 0.10185 0.14886 0.14912 0.16020 Eigenvalues --- 0.16227 0.19324 0.27553 0.36030 0.36030 Eigenvalues --- 0.36031 0.36057 0.36058 0.36058 0.36061 Eigenvalues --- 0.36171 0.36368 0.37753 0.39311 0.40468 Eigenvalues --- 0.41577 0.465441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R14 R11 R3 R2 1 0.62422 -0.53196 0.18382 0.18382 -0.17925 R9 D2 D24 D12 D29 1 -0.17925 0.14024 -0.14024 0.12262 -0.12262 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00000 0.01890 0.00145 -0.21000 2 R2 -0.06440 -0.17925 0.00000 0.00602 3 R3 0.06460 0.18382 0.00000 0.01412 4 R4 -0.00344 -0.00297 -0.00012 0.01568 5 R5 -0.00416 -0.00340 0.00000 0.02072 6 R6 0.58083 0.62422 -0.00009 0.03355 7 R7 -0.00416 -0.00340 0.00000 0.04164 8 R8 -0.00344 -0.00297 0.00079 0.04946 9 R9 -0.06440 -0.17925 0.00000 0.05336 10 R10 0.00000 0.01890 0.00009 0.06081 11 R11 0.06460 0.18382 0.00000 0.06255 12 R12 0.00348 -0.00398 0.00000 0.06488 13 R13 0.00420 -0.00160 0.00000 0.06702 14 R14 -0.57877 -0.53196 0.00008 0.06731 15 R15 0.00348 -0.00398 -0.00005 0.07117 16 R16 0.00420 -0.00160 0.00000 0.07875 17 A1 0.00970 0.01196 -0.00009 0.08054 18 A2 -0.00958 0.01668 -0.00008 0.08217 19 A3 0.00013 -0.02183 0.00000 0.08292 20 A4 0.02141 0.02644 0.00000 0.08700 21 A5 0.04691 0.04266 0.00009 0.09686 22 A6 -0.10884 -0.10290 0.00045 0.10185 23 A7 0.01895 0.00751 0.00012 0.14886 24 A8 -0.00823 -0.00751 0.00000 0.14912 25 A9 -0.04643 -0.03323 0.00000 0.16020 26 A10 -0.04643 -0.03323 0.00143 0.16227 27 A11 -0.00822 -0.00751 0.00000 0.19324 28 A12 -0.10884 -0.10290 -0.00027 0.27553 29 A13 0.01895 0.00751 0.00000 0.36030 30 A14 0.04691 0.04266 0.00000 0.36030 31 A15 0.02141 0.02644 0.00012 0.36031 32 A16 0.00970 0.01196 -0.00013 0.36057 33 A17 0.00013 -0.02183 0.00000 0.36058 34 A18 -0.00958 0.01668 0.00000 0.36058 35 A19 -0.02218 -0.02684 -0.00017 0.36061 36 A20 -0.04744 -0.02828 0.00012 0.36171 37 A21 0.10741 0.09076 0.00000 0.36368 38 A22 -0.01943 -0.00789 0.00041 0.37753 39 A23 0.00972 0.02625 0.00000 0.39311 40 A24 0.04672 -0.00126 0.00091 0.40468 41 A25 0.10741 0.09076 0.00000 0.41577 42 A26 -0.02218 -0.02684 -0.00243 0.46544 43 A27 -0.04744 -0.02828 0.000001000.00000 44 A28 0.00972 0.02625 0.000001000.00000 45 A29 0.04672 -0.00126 0.000001000.00000 46 A30 -0.01943 -0.00789 0.000001000.00000 47 D1 -0.01620 -0.01463 0.000001000.00000 48 D2 0.16339 0.14024 0.000001000.00000 49 D3 0.05156 0.04699 0.000001000.00000 50 D4 -0.01491 -0.03829 0.000001000.00000 51 D5 0.16467 0.11658 0.000001000.00000 52 D6 0.05284 0.02334 0.000001000.00000 53 D7 0.05297 0.05131 0.000001000.00000 54 D8 -0.01521 -0.02498 0.000001000.00000 55 D9 0.16388 0.09996 0.000001000.00000 56 D10 0.05576 0.07397 0.000001000.00000 57 D11 -0.01242 -0.00232 0.000001000.00000 58 D12 0.16666 0.12262 0.000001000.00000 59 D13 0.01230 0.00891 0.000001000.00000 60 D14 0.00067 0.00718 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.01163 0.00173 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 -0.00067 -0.00718 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 -0.01163 -0.00173 0.000001000.00000 67 D21 -0.01230 -0.00891 0.000001000.00000 68 D22 -0.05155 -0.04699 0.000001000.00000 69 D23 -0.05284 -0.02334 0.000001000.00000 70 D24 -0.16338 -0.14024 0.000001000.00000 71 D25 -0.16467 -0.11658 0.000001000.00000 72 D26 0.01620 0.01463 0.000001000.00000 73 D27 0.01491 0.03829 0.000001000.00000 74 D28 0.01243 0.00232 0.000001000.00000 75 D29 -0.16666 -0.12262 0.000001000.00000 76 D30 -0.05576 -0.07398 0.000001000.00000 77 D31 0.01521 0.02498 0.000001000.00000 78 D32 -0.16388 -0.09996 0.000001000.00000 79 D33 -0.05298 -0.05132 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00057 -0.00345 0.000001000.00000 82 D36 -0.01200 -0.00548 0.000001000.00000 83 D37 0.00057 0.00345 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01143 -0.00202 0.000001000.00000 86 D40 0.01200 0.00548 0.000001000.00000 87 D41 0.01143 0.00202 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=9.999679261D-06 Lambda=-4.47013469D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00278903 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R2 2.61348 -0.00184 0.00000 -0.00148 -0.00148 2.61199 R3 2.61516 -0.00036 0.00000 -0.00253 -0.00253 2.61263 R4 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R5 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R6 4.01290 0.00174 0.00000 0.00282 0.00282 4.01571 R7 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R8 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R9 2.61348 -0.00184 0.00000 -0.00148 -0.00148 2.61199 R10 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R11 2.61516 -0.00036 0.00000 -0.00253 -0.00253 2.61263 R12 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R13 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 R14 3.99746 0.00051 0.00000 0.01234 0.01233 4.00979 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 2.04815 0.00026 0.00000 0.00210 0.00210 2.05025 A2 2.04808 0.00030 0.00000 0.00188 0.00189 2.04997 A3 2.12272 -0.00055 0.00000 -0.00382 -0.00382 2.11890 A4 2.07349 0.00000 0.00000 -0.00039 -0.00039 2.07310 A5 2.08576 -0.00003 0.00000 0.00008 0.00008 2.08585 A6 1.80930 0.00007 0.00000 0.00042 0.00042 1.80971 A7 1.99814 0.00014 0.00000 0.00133 0.00133 1.99946 A8 1.60100 -0.00025 0.00000 -0.00138 -0.00138 1.59963 A9 1.76630 -0.00003 0.00000 -0.00100 -0.00100 1.76530 A10 1.76630 -0.00003 0.00000 -0.00100 -0.00100 1.76530 A11 1.60100 -0.00025 0.00000 -0.00138 -0.00138 1.59963 A12 1.80930 0.00007 0.00000 0.00042 0.00042 1.80971 A13 1.99814 0.00014 0.00000 0.00133 0.00133 1.99946 A14 2.08576 -0.00003 0.00000 0.00008 0.00008 2.08584 A15 2.07349 0.00000 0.00000 -0.00039 -0.00039 2.07310 A16 2.04815 0.00026 0.00000 0.00210 0.00210 2.05025 A17 2.12272 -0.00055 0.00000 -0.00382 -0.00382 2.11890 A18 2.04808 0.00030 0.00000 0.00188 0.00189 2.04997 A19 2.07081 0.00003 0.00000 0.00144 0.00144 2.07225 A20 2.08452 -0.00007 0.00000 -0.00013 -0.00013 2.08438 A21 1.81218 0.00017 0.00000 -0.00135 -0.00136 1.81082 A22 1.99694 0.00010 0.00000 0.00125 0.00124 1.99819 A23 1.60535 -0.00018 0.00000 -0.00039 -0.00039 1.60495 A24 1.76873 -0.00010 0.00000 -0.00286 -0.00286 1.76587 A25 1.81218 0.00017 0.00000 -0.00135 -0.00136 1.81082 A26 2.07082 0.00003 0.00000 0.00144 0.00144 2.07225 A27 2.08452 -0.00007 0.00000 -0.00013 -0.00013 2.08438 A28 1.60534 -0.00018 0.00000 -0.00039 -0.00039 1.60495 A29 1.76873 -0.00010 0.00000 -0.00286 -0.00286 1.76587 A30 1.99694 0.00010 0.00000 0.00125 0.00124 1.99819 D1 -2.90503 -0.00021 0.00000 -0.00419 -0.00420 -2.90922 D2 -0.30950 0.00005 0.00000 -0.00176 -0.00176 -0.31126 D3 1.63740 0.00004 0.00000 -0.00267 -0.00267 1.63473 D4 0.62402 -0.00029 0.00000 -0.00513 -0.00513 0.61888 D5 -3.06364 -0.00003 0.00000 -0.00270 -0.00270 -3.06633 D6 -1.11674 -0.00004 0.00000 -0.00361 -0.00361 -1.12035 D7 -1.63597 0.00002 0.00000 0.00174 0.00174 -1.63423 D8 2.90048 0.00012 0.00000 0.00252 0.00252 2.90300 D9 0.31538 -0.00002 0.00000 -0.00285 -0.00285 0.31253 D10 1.11818 0.00009 0.00000 0.00273 0.00272 1.12091 D11 -0.62855 0.00019 0.00000 0.00351 0.00351 -0.62505 D12 3.06953 0.00005 0.00000 -0.00186 -0.00186 3.06767 D13 -2.17104 0.00002 0.00000 0.00017 0.00017 -2.17087 D14 2.09832 -0.00006 0.00000 -0.00074 -0.00074 2.09758 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.01383 0.00008 0.00000 0.00092 0.00092 2.01475 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09831 0.00006 0.00000 0.00074 0.00074 -2.09757 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.01382 -0.00008 0.00000 -0.00091 -0.00091 -2.01474 D21 2.17104 -0.00002 0.00000 -0.00017 -0.00017 2.17087 D22 -1.63740 -0.00004 0.00000 0.00267 0.00267 -1.63473 D23 1.11674 0.00004 0.00000 0.00361 0.00361 1.12035 D24 0.30950 -0.00005 0.00000 0.00175 0.00175 0.31125 D25 3.06364 0.00003 0.00000 0.00270 0.00269 3.06633 D26 2.90503 0.00021 0.00000 0.00419 0.00419 2.90922 D27 -0.62402 0.00029 0.00000 0.00513 0.00513 -0.61889 D28 0.62855 -0.00019 0.00000 -0.00351 -0.00351 0.62504 D29 -3.06954 -0.00005 0.00000 0.00186 0.00186 -3.06767 D30 -1.11818 -0.00009 0.00000 -0.00273 -0.00272 -1.12091 D31 -2.90048 -0.00012 0.00000 -0.00252 -0.00252 -2.90300 D32 -0.31538 0.00002 0.00000 0.00284 0.00285 -0.31254 D33 1.63597 -0.00002 0.00000 -0.00174 -0.00174 1.63423 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09736 0.00001 0.00000 0.00114 0.00114 2.09849 D36 -2.17189 0.00006 0.00000 0.00195 0.00194 -2.16994 D37 -2.09735 -0.00001 0.00000 -0.00114 -0.00113 -2.09849 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01394 0.00005 0.00000 0.00081 0.00081 2.01475 D40 2.17189 -0.00006 0.00000 -0.00194 -0.00194 2.16995 D41 -2.01394 -0.00005 0.00000 -0.00081 -0.00080 -2.01474 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001843 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.009594 0.001800 NO RMS Displacement 0.002791 0.001200 NO Predicted change in Energy=-1.736168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573739 0.946713 -1.769373 2 1 0 0.054151 0.810680 -2.633290 3 6 0 -0.654313 -0.098685 -0.868735 4 1 0 -1.427527 -0.080505 -0.122942 5 1 0 -0.349593 -1.082997 -1.172016 6 6 0 0.834265 0.365495 0.575010 7 1 0 1.429838 -0.528120 0.553817 8 1 0 0.104443 0.397202 1.362888 9 6 0 1.373105 1.553797 0.118842 10 1 0 2.248728 1.495017 -0.504803 11 6 0 0.614875 2.707574 0.045901 12 1 0 -0.124651 2.888488 0.804234 13 1 0 1.045369 3.596118 -0.377168 14 6 0 -0.871504 2.244078 -1.395720 15 1 0 -1.662441 2.408964 -0.687251 16 1 0 -0.732715 3.041656 -2.101715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076616 0.000000 3 C 1.382208 2.107728 0.000000 4 H 2.120110 3.048184 1.074430 0.000000 5 H 2.127628 2.425766 1.074106 1.807620 0.000000 6 C 2.795786 3.331660 2.125024 2.408684 2.559639 7 H 3.403919 3.720558 2.559639 2.970336 2.540229 8 H 3.251608 4.017827 2.408683 2.186967 2.970333 9 C 2.779228 3.141033 2.795787 3.251606 3.403922 10 H 3.141033 3.132881 3.331662 4.017827 3.720564 11 C 2.794397 3.330268 3.212863 3.460245 4.096578 12 H 3.255092 4.020676 3.464473 3.372249 4.441718 13 H 3.402807 3.719042 4.096599 4.438176 4.946900 14 C 1.382547 2.107854 2.411104 2.707916 3.375183 15 H 2.120009 3.047666 2.708794 2.563413 3.761962 16 H 2.127090 2.424662 3.374630 3.761143 4.245455 6 7 8 9 10 6 C 0.000000 7 H 1.074106 0.000000 8 H 1.074430 1.807620 0.000000 9 C 1.382208 2.127627 2.120111 0.000000 10 H 2.107728 2.425766 3.048184 1.076616 0.000000 11 C 2.411104 3.375183 2.707917 1.382547 2.107853 12 H 2.708792 3.761961 2.563413 2.120009 3.047666 13 H 3.374631 4.245455 3.761144 2.127091 2.424663 14 C 3.212864 4.096578 3.460252 2.794397 3.330266 15 H 3.464479 4.441723 3.372260 3.255094 4.020675 16 H 4.096599 4.946897 4.438181 3.402804 3.719035 11 12 13 14 15 11 C 0.000000 12 H 1.074568 0.000000 13 H 1.074162 1.807041 0.000000 14 C 2.121891 2.410986 2.557316 0.000000 15 H 2.410985 2.195284 2.972831 1.074568 0.000000 16 H 2.557316 2.972835 2.538322 1.074162 1.807041 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 1.389614 -0.000003 0.413466 2 1 0 1.566440 0.000234 1.475462 3 6 0 1.062510 -1.205593 -0.178187 4 1 0 1.093480 -1.281300 -1.249499 5 1 0 1.270112 -2.123015 0.340409 6 6 0 -1.062514 -1.205590 -0.178184 7 1 0 -1.270118 -2.123010 0.340416 8 1 0 -1.093487 -1.281301 -1.249495 9 6 0 -1.389614 0.000003 0.413466 10 1 0 -1.566440 0.000243 1.475462 11 6 0 -1.060943 1.205513 -0.178275 12 1 0 -1.097639 1.282109 -1.249481 13 1 0 -1.269158 2.122445 0.341057 14 6 0 1.060948 1.205510 -0.178271 15 1 0 1.097646 1.282110 -1.249478 16 1 0 1.269164 2.122440 0.341065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398636 3.7853761 2.3919322 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 229.1413874154 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 0.000000 0.000000 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) = -231.602755022 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 0.000603883 -0.000496003 0.000918287 2 1 -0.000110536 -0.000012233 0.000154024 3 6 -0.001138580 -0.000434467 -0.001591741 4 1 0.000155304 0.000144808 0.000071770 5 1 -0.000013428 -0.000030602 0.000037209 6 6 0.001626860 0.000427869 0.001090387 7 1 -0.000026296 -0.000034619 0.000024771 8 1 -0.000109763 0.000062183 -0.000185323 9 6 -0.000711032 -0.000906055 -0.000357031 10 1 -0.000144921 -0.000022960 0.000120676 11 6 0.000687481 0.000960341 0.000581580 12 1 -0.000239475 -0.000223532 -0.000284500 13 1 -0.000047761 0.000059544 0.000013357 14 6 -0.000834642 0.000485701 -0.000894733 15 1 0.000334775 -0.000044498 0.000272458 16 1 -0.000031870 0.000064523 0.000028809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626860 RMS 0.000558604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156254 RMS 0.000214323 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 --- -0.19033 0.00374 0.00601 0.01414 0.02072 Eigenvalues --- 0.02244 0.03816 0.04172 0.05334 0.06258 Eigenvalues --- 0.06425 0.06485 0.06693 0.06734 0.07250 Eigenvalues --- 0.07879 0.07949 0.08258 0.08292 0.08696 Eigenvalues --- 0.09665 0.10096 0.14875 0.14907 0.15482 Eigenvalues --- 0.16012 0.19293 0.28036 0.36030 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36068 Eigenvalues --- 0.36201 0.36368 0.37947 0.39325 0.39893 Eigenvalues --- 0.41567 0.463291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R14 R2 R9 R3 1 0.66621 -0.47657 -0.18513 -0.18513 0.17062 R11 D24 D2 D29 D12 1 0.17062 -0.13604 0.13603 -0.10567 0.10566 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00000 0.02327 0.00090 -0.19033 2 R2 -0.06450 -0.18513 -0.00075 0.00374 3 R3 0.06458 0.17062 0.00000 0.00601 4 R4 -0.00345 -0.00287 0.00000 0.01414 5 R5 -0.00417 -0.00566 0.00000 0.02072 6 R6 0.57997 0.66621 0.00034 0.02244 7 R7 -0.00417 -0.00566 -0.00008 0.03816 8 R8 -0.00345 -0.00287 0.00000 0.04172 9 R9 -0.06450 -0.18513 0.00000 0.05334 10 R10 0.00000 0.02327 0.00000 0.06258 11 R11 0.06458 0.17062 0.00012 0.06425 12 R12 0.00347 -0.00211 0.00000 0.06485 13 R13 0.00418 -0.00332 0.00000 0.06693 14 R14 -0.57922 -0.47657 0.00000 0.06734 15 R15 0.00347 -0.00211 0.00012 0.07250 16 R16 0.00418 -0.00332 0.00000 0.07879 17 A1 0.00976 0.02818 -0.00013 0.07949 18 A2 -0.00971 0.02828 -0.00018 0.08258 19 A3 0.00004 -0.04783 0.00000 0.08292 20 A4 0.02130 0.02877 0.00000 0.08696 21 A5 0.04677 0.04336 -0.00011 0.09665 22 A6 -0.10842 -0.10226 0.00008 0.10096 23 A7 0.01884 0.01697 0.00005 0.14875 24 A8 -0.00886 -0.03020 0.00000 0.14907 25 A9 -0.04627 -0.03610 0.00034 0.15482 26 A10 -0.04627 -0.03610 0.00000 0.16012 27 A11 -0.00886 -0.03021 0.00000 0.19293 28 A12 -0.10842 -0.10226 0.00117 0.28036 29 A13 0.01884 0.01697 0.00002 0.36030 30 A14 0.04677 0.04336 0.00000 0.36030 31 A15 0.02130 0.02878 0.00000 0.36030 32 A16 0.00976 0.02818 -0.00002 0.36055 33 A17 0.00004 -0.04783 0.00000 0.36058 34 A18 -0.00971 0.02828 0.00000 0.36058 35 A19 -0.02194 -0.01565 0.00002 0.36068 36 A20 -0.04702 -0.03888 -0.00009 0.36201 37 A21 0.10790 0.08964 0.00000 0.36368 38 A22 -0.01922 -0.00165 -0.00064 0.37947 39 A23 0.00937 0.03837 0.00000 0.39325 40 A24 0.04650 -0.02189 -0.00074 0.39893 41 A25 0.10790 0.08965 0.00000 0.41567 42 A26 -0.02194 -0.01565 0.00012 0.46329 43 A27 -0.04702 -0.03888 0.000001000.00000 44 A28 0.00937 0.03836 0.000001000.00000 45 A29 0.04650 -0.02189 0.000001000.00000 46 A30 -0.01922 -0.00165 0.000001000.00000 47 D1 -0.01588 -0.04737 0.000001000.00000 48 D2 0.16371 0.13603 0.000001000.00000 49 D3 0.05232 0.04001 0.000001000.00000 50 D4 -0.01409 -0.07921 0.000001000.00000 51 D5 0.16550 0.10419 0.000001000.00000 52 D6 0.05411 0.00817 0.000001000.00000 53 D7 0.05285 0.05700 0.000001000.00000 54 D8 -0.01548 -0.03710 0.000001000.00000 55 D9 0.16384 0.07385 0.000001000.00000 56 D10 0.05518 0.08881 0.000001000.00000 57 D11 -0.01315 -0.00529 0.000001000.00000 58 D12 0.16617 0.10566 0.000001000.00000 59 D13 0.01210 0.00903 0.000001000.00000 60 D14 0.00062 0.00315 0.000001000.00000 61 D15 0.00000 0.00002 0.000001000.00000 62 D16 0.01149 0.00590 0.000001000.00000 63 D17 0.00000 0.00002 0.000001000.00000 64 D18 -0.00062 -0.00311 0.000001000.00000 65 D19 0.00000 0.00002 0.000001000.00000 66 D20 -0.01148 -0.00586 0.000001000.00000 67 D21 -0.01210 -0.00899 0.000001000.00000 68 D22 -0.05232 -0.04002 0.000001000.00000 69 D23 -0.05411 -0.00819 0.000001000.00000 70 D24 -0.16371 -0.13604 0.000001000.00000 71 D25 -0.16550 -0.10421 0.000001000.00000 72 D26 0.01588 0.04736 0.000001000.00000 73 D27 0.01409 0.07919 0.000001000.00000 74 D28 0.01315 0.00527 0.000001000.00000 75 D29 -0.16617 -0.10567 0.000001000.00000 76 D30 -0.05518 -0.08883 0.000001000.00000 77 D31 0.01548 0.03708 0.000001000.00000 78 D32 -0.16384 -0.07386 0.000001000.00000 79 D33 -0.05285 -0.05702 0.000001000.00000 80 D34 0.00000 0.00002 0.000001000.00000 81 D35 -0.00044 0.01162 0.000001000.00000 82 D36 -0.01187 0.01606 0.000001000.00000 83 D37 0.00044 -0.01158 0.000001000.00000 84 D38 0.00000 0.00002 0.000001000.00000 85 D39 -0.01143 0.00446 0.000001000.00000 86 D40 0.01187 -0.01602 0.000001000.00000 87 D41 0.01143 -0.00442 0.000001000.00000 88 D42 0.00000 0.00002 0.000001000.00000 RFO step: Lambda0=4.216759467D-06 Lambda=-1.58460963D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01560787 RMS(Int)= 0.00029247 Iteration 2 RMS(Cart)= 0.00033212 RMS(Int)= 0.00017449 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03451 -0.00019 0.00000 -0.00089 -0.00089 2.03362 R2 2.61199 -0.00039 0.00000 0.00503 0.00503 2.61702 R3 2.61263 0.00051 0.00000 0.00038 0.00037 2.61301 R4 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R5 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R6 4.01571 0.00116 0.00000 0.03087 0.03087 4.04658 R7 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R8 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R9 2.61199 -0.00039 0.00000 0.00503 0.00503 2.61703 R10 2.03451 -0.00019 0.00000 -0.00089 -0.00089 2.03362 R11 2.61263 0.00051 0.00000 0.00037 0.00037 2.61301 R12 2.03064 -0.00007 0.00000 -0.00134 -0.00134 2.02930 R13 2.02987 0.00002 0.00000 -0.00019 -0.00019 2.02968 R14 4.00979 0.00032 0.00000 0.05836 0.05835 4.06815 R15 2.03064 -0.00007 0.00000 -0.00134 -0.00134 2.02930 R16 2.02987 0.00002 0.00000 -0.00019 -0.00019 2.02968 A1 2.05025 -0.00026 0.00000 0.00029 0.00032 2.05057 A2 2.04997 -0.00023 0.00000 -0.00011 -0.00010 2.04987 A3 2.11890 0.00055 0.00000 0.00240 0.00232 2.12122 A4 2.07310 -0.00002 0.00000 -0.00256 -0.00272 2.07038 A5 2.08585 0.00010 0.00000 0.01051 0.01036 2.09621 A6 1.80971 -0.00021 0.00000 -0.01448 -0.01460 1.79511 A7 1.99946 0.00001 0.00000 0.00701 0.00689 2.00636 A8 1.59963 -0.00006 0.00000 -0.00499 -0.00501 1.59461 A9 1.76530 0.00009 0.00000 -0.00918 -0.00905 1.75625 A10 1.76530 0.00009 0.00000 -0.00917 -0.00904 1.75626 A11 1.59963 -0.00006 0.00000 -0.00500 -0.00503 1.59460 A12 1.80971 -0.00021 0.00000 -0.01448 -0.01460 1.79512 A13 1.99946 0.00001 0.00000 0.00701 0.00689 2.00636 A14 2.08584 0.00010 0.00000 0.01050 0.01035 2.09620 A15 2.07310 -0.00002 0.00000 -0.00255 -0.00271 2.07039 A16 2.05025 -0.00026 0.00000 0.00030 0.00032 2.05057 A17 2.11890 0.00055 0.00000 0.00240 0.00232 2.12122 A18 2.04997 -0.00023 0.00000 -0.00012 -0.00010 2.04987 A19 2.07225 0.00001 0.00000 0.01064 0.01018 2.08243 A20 2.08438 0.00010 0.00000 0.00833 0.00764 2.09202 A21 1.81082 -0.00013 0.00000 -0.01947 -0.01959 1.79123 A22 1.99819 0.00003 0.00000 0.01063 0.01008 2.00826 A23 1.60495 -0.00019 0.00000 -0.01195 -0.01179 1.59317 A24 1.76587 0.00003 0.00000 -0.02374 -0.02364 1.74223 A25 1.81082 -0.00013 0.00000 -0.01946 -0.01958 1.79124 A26 2.07225 0.00001 0.00000 0.01065 0.01019 2.08244 A27 2.08438 0.00010 0.00000 0.00832 0.00763 2.09201 A28 1.60495 -0.00019 0.00000 -0.01196 -0.01180 1.59316 A29 1.76587 0.00003 0.00000 -0.02373 -0.02364 1.74224 A30 1.99819 0.00003 0.00000 0.01063 0.01007 2.00826 D1 -2.90922 -0.00008 0.00000 -0.04360 -0.04364 -2.95286 D2 -0.31126 0.00011 0.00000 -0.01156 -0.01148 -0.32274 D3 1.63473 0.00013 0.00000 -0.02812 -0.02814 1.60659 D4 0.61888 -0.00022 0.00000 -0.05101 -0.05101 0.56787 D5 -3.06633 -0.00003 0.00000 -0.01897 -0.01886 -3.08519 D6 -1.12035 -0.00002 0.00000 -0.03553 -0.03552 -1.15587 D7 -1.63423 -0.00008 0.00000 0.02545 0.02544 -1.60880 D8 2.90300 0.00022 0.00000 0.04770 0.04789 2.95090 D9 0.31253 -0.00008 0.00000 -0.01378 -0.01395 0.29859 D10 1.12091 0.00006 0.00000 0.03294 0.03290 1.15380 D11 -0.62505 0.00035 0.00000 0.05519 0.05536 -0.56969 D12 3.06767 0.00006 0.00000 -0.00628 -0.00649 3.06118 D13 -2.17087 -0.00006 0.00000 -0.00173 -0.00178 -2.17264 D14 2.09758 -0.00008 0.00000 -0.00661 -0.00662 2.09096 D15 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 D16 2.01475 0.00001 0.00000 0.00497 0.00492 2.01967 D17 0.00000 0.00000 0.00000 0.00009 0.00009 0.00009 D18 -2.09757 0.00008 0.00000 0.00678 0.00678 -2.09079 D19 0.00000 0.00000 0.00000 0.00008 0.00008 0.00009 D20 -2.01474 -0.00001 0.00000 -0.00480 -0.00476 -2.01949 D21 2.17087 0.00006 0.00000 0.00189 0.00194 2.17281 D22 -1.63473 -0.00013 0.00000 0.02804 0.02807 -1.60667 D23 1.12035 0.00002 0.00000 0.03545 0.03544 1.15579 D24 0.31125 -0.00011 0.00000 0.01150 0.01142 0.32267 D25 3.06633 0.00003 0.00000 0.01891 0.01880 3.08513 D26 2.90922 0.00008 0.00000 0.04353 0.04357 2.95279 D27 -0.61889 0.00022 0.00000 0.05094 0.05095 -0.56794 D28 0.62504 -0.00035 0.00000 -0.05526 -0.05542 0.56962 D29 -3.06767 -0.00006 0.00000 0.00622 0.00643 -3.06125 D30 -1.12091 -0.00006 0.00000 -0.03301 -0.03297 -1.15388 D31 -2.90300 -0.00022 0.00000 -0.04776 -0.04796 -2.95096 D32 -0.31254 0.00008 0.00000 0.01372 0.01389 -0.29865 D33 1.63423 0.00008 0.00000 -0.02552 -0.02551 1.60872 D34 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 D35 2.09849 -0.00007 0.00000 0.00404 0.00396 2.10245 D36 -2.16994 -0.00008 0.00000 0.00902 0.00886 -2.16109 D37 -2.09849 0.00007 0.00000 -0.00387 -0.00380 -2.10228 D38 0.00000 0.00000 0.00000 0.00008 0.00008 0.00009 D39 2.01475 -0.00001 0.00000 0.00507 0.00498 2.01973 D40 2.16995 0.00008 0.00000 -0.00886 -0.00870 2.16126 D41 -2.01474 0.00001 0.00000 -0.00490 -0.00482 -2.01956 D42 0.00000 0.00000 0.00000 0.00008 0.00008 0.00009 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.074842 0.001800 NO RMS Displacement 0.015604 0.001200 NO Predicted change in Energy=-8.226493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560231 0.948442 -1.767842 2 1 0 0.093756 0.821282 -2.612956 3 6 0 -0.660277 -0.103733 -0.872978 4 1 0 -1.431328 -0.072207 -0.125719 5 1 0 -0.352223 -1.090374 -1.164927 6 6 0 0.839799 0.363990 0.581817 7 1 0 1.425389 -0.536094 0.558913 8 1 0 0.104592 0.406594 1.363844 9 6 0 1.371367 1.550793 0.105584 10 1 0 2.226858 1.486542 -0.544104 11 6 0 0.622038 2.711995 0.059814 12 1 0 -0.125923 2.885005 0.810675 13 1 0 1.036261 3.598713 -0.382635 14 6 0 -0.885922 2.241766 -1.402843 15 1 0 -1.667530 2.404375 -0.684640 16 1 0 -0.728336 3.048385 -2.094321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076144 0.000000 3 C 1.384869 2.109915 0.000000 4 H 2.120637 3.051319 1.074202 0.000000 5 H 2.136246 2.439286 1.074055 1.811376 0.000000 6 C 2.796885 3.312442 2.141360 2.418448 2.566555 7 H 3.400048 3.698172 2.566564 2.974012 2.537470 8 H 3.247005 3.998377 2.418436 2.192509 2.973933 9 C 2.757467 3.091107 2.796894 3.246957 3.400107 10 H 3.091108 3.045135 3.312503 3.998383 3.698321 11 C 2.801464 3.316259 3.231525 3.464464 4.111835 12 H 3.253866 4.003556 3.471711 3.365415 4.444981 13 H 3.389914 3.684667 4.102046 4.430649 4.952515 14 C 1.382745 2.107585 2.415167 2.698700 3.382986 15 H 2.125836 3.053967 2.709361 2.549832 3.764835 16 H 2.131809 2.429980 3.381147 3.756020 4.258470 6 7 8 9 10 6 C 0.000000 7 H 1.074055 0.000000 8 H 1.074202 1.811376 0.000000 9 C 1.384870 2.136241 2.120643 0.000000 10 H 2.109918 2.439274 3.051322 1.076144 0.000000 11 C 2.415168 3.382981 2.698725 1.382743 2.107581 12 H 2.709337 3.764821 2.549833 2.125830 3.053965 13 H 3.381153 4.258470 3.756037 2.131814 2.429992 14 C 3.231568 4.111831 3.464611 2.801455 3.316201 15 H 3.471856 4.445103 3.365684 3.253914 4.003552 16 H 4.102041 4.952442 4.430771 3.389855 3.684521 11 12 13 14 15 11 C 0.000000 12 H 1.073858 0.000000 13 H 1.074062 1.812192 0.000000 14 C 2.152771 2.427142 2.564550 0.000000 15 H 2.427130 2.200801 2.971218 1.073858 0.000000 16 H 2.564559 2.971296 2.519233 1.074062 1.812191 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 1.378733 0.000119 0.421245 2 1 0 1.522566 0.001153 1.487733 3 6 0 1.070621 -1.208260 -0.181040 4 1 0 1.096162 -1.270176 -1.253152 5 1 0 1.268656 -2.131381 0.331037 6 6 0 -1.070739 -1.208184 -0.180963 7 1 0 -1.268814 -2.131245 0.331208 8 1 0 -1.096348 -1.270194 -1.253068 9 6 0 -1.378734 0.000265 0.421244 10 1 0 -1.522568 0.001386 1.487733 11 6 0 -1.076326 1.206976 -0.182393 12 1 0 -1.100307 1.279637 -1.253521 13 1 0 -1.259538 2.127205 0.340315 14 6 0 1.076445 1.206900 -0.182315 15 1 0 1.100494 1.279653 -1.253436 16 1 0 1.259695 2.127069 0.340483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5159305 3.7713563 2.3867433 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 228.7998614014 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000237 0.000000 0.000022 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) = -231.602533521 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 -0.003508330 0.001276869 0.002092828 2 1 -0.000906932 -0.000239835 -0.000653714 3 6 0.002367934 0.002939058 0.000371256 4 1 -0.000776846 -0.000768768 -0.000742547 5 1 -0.000268769 0.000478682 -0.000475995 6 6 -0.001209816 0.001823666 -0.003097972 7 1 0.000301846 0.000656551 0.000078342 8 1 0.000927252 -0.000236891 0.000909709 9 6 -0.002448134 0.001607205 0.003121225 10 1 0.000678754 0.000254384 0.000884238 11 6 0.002530328 -0.003371925 -0.001721965 12 1 0.000609612 -0.000029651 0.000573998 13 1 0.000408974 -0.000142217 0.000997259 14 6 0.002718565 -0.003313309 -0.001538968 15 1 -0.000525197 -0.000384180 -0.000526874 16 1 -0.000899241 -0.000549639 -0.000270819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508330 RMS 0.001566652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004366548 RMS 0.000939933 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 --- -0.17592 0.00603 0.01402 0.01448 0.01765 Eigenvalues --- 0.02069 0.04121 0.04706 0.05298 0.06276 Eigenvalues --- 0.06419 0.06470 0.06610 0.06690 0.07029 Eigenvalues --- 0.07916 0.08037 0.08150 0.08260 0.08665 Eigenvalues --- 0.09488 0.09872 0.14878 0.14942 0.14987 Eigenvalues --- 0.15757 0.19168 0.26065 0.36023 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36093 Eigenvalues --- 0.36222 0.36368 0.37518 0.39311 0.39851 Eigenvalues --- 0.41545 0.476101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R14 R2 R9 R3 1 0.67197 -0.47960 -0.18586 -0.18586 0.16821 R11 D24 D2 D25 D5 1 0.16820 -0.13678 0.13668 -0.10670 0.10660 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00001 0.02221 -0.00185 -0.17592 2 R2 -0.06495 -0.18586 0.00000 0.00603 3 R3 0.06448 0.16821 -0.00111 0.01402 4 R4 -0.00351 -0.00315 0.00000 0.01448 5 R5 -0.00422 -0.00519 0.00188 0.01765 6 R6 0.57693 0.67197 0.00000 0.02069 7 R7 -0.00422 -0.00519 0.00000 0.04121 8 R8 -0.00351 -0.00315 0.00033 0.04706 9 R9 -0.06495 -0.18586 0.00000 0.05298 10 R10 -0.00001 0.02221 0.00000 0.06276 11 R11 0.06448 0.16820 0.00000 0.06419 12 R12 0.00341 -0.00063 0.00004 0.06470 13 R13 0.00413 -0.00261 0.00000 0.06610 14 R14 -0.58108 -0.47960 0.00096 0.06690 15 R15 0.00341 -0.00063 -0.00144 0.07029 16 R16 0.00413 -0.00261 0.00000 0.07916 17 A1 0.01005 0.02481 0.00017 0.08037 18 A2 -0.01022 0.02322 0.00081 0.08150 19 A3 -0.00038 -0.03975 0.00000 0.08260 20 A4 0.01951 0.02548 0.00000 0.08665 21 A5 0.04452 0.04056 0.00058 0.09488 22 A6 -0.10636 -0.09725 0.00078 0.09872 23 A7 0.01763 0.01538 0.00215 0.14878 24 A8 -0.01118 -0.04551 0.00000 0.14942 25 A9 -0.04558 -0.02160 0.00173 0.14987 26 A10 -0.04558 -0.02159 0.00000 0.15757 27 A11 -0.01117 -0.04553 0.00000 0.19168 28 A12 -0.10636 -0.09724 0.00089 0.26065 29 A13 0.01763 0.01538 -0.00001 0.36023 30 A14 0.04452 0.04055 0.00000 0.36030 31 A15 0.01951 0.02550 0.00000 0.36030 32 A16 0.01004 0.02481 -0.00001 0.36056 33 A17 -0.00037 -0.03974 0.00000 0.36058 34 A18 -0.01022 0.02321 0.00000 0.36058 35 A19 -0.01854 -0.00897 -0.00053 0.36093 36 A20 -0.04249 -0.04376 -0.00022 0.36222 37 A21 0.10945 0.09787 0.00000 0.36368 38 A22 -0.01665 -0.00009 -0.00024 0.37518 39 A23 0.00719 0.03808 0.00000 0.39311 40 A24 0.04539 -0.02379 0.00044 0.39851 41 A25 0.10945 0.09788 0.00000 0.41545 42 A26 -0.01854 -0.00896 -0.00747 0.47610 43 A27 -0.04249 -0.04377 0.000001000.00000 44 A28 0.00719 0.03806 0.000001000.00000 45 A29 0.04539 -0.02378 0.000001000.00000 46 A30 -0.01665 -0.00010 0.000001000.00000 47 D1 -0.01506 -0.04292 0.000001000.00000 48 D2 0.16563 0.13668 0.000001000.00000 49 D3 0.05448 0.05997 0.000001000.00000 50 D4 -0.01130 -0.07300 0.000001000.00000 51 D5 0.16938 0.10660 0.000001000.00000 52 D6 0.05824 0.02989 0.000001000.00000 53 D7 0.05180 0.03935 0.000001000.00000 54 D8 -0.01690 -0.06208 0.000001000.00000 55 D9 0.16433 0.05805 0.000001000.00000 56 D10 0.05224 0.06976 0.000001000.00000 57 D11 -0.01646 -0.03167 0.000001000.00000 58 D12 0.16477 0.08846 0.000001000.00000 59 D13 0.01061 0.00184 0.000001000.00000 60 D14 0.00034 -0.00138 0.000001000.00000 61 D15 0.00000 0.00012 0.000001000.00000 62 D16 0.01027 0.00336 0.000001000.00000 63 D17 0.00000 0.00014 0.000001000.00000 64 D18 -0.00034 0.00164 0.000001000.00000 65 D19 0.00000 0.00013 0.000001000.00000 66 D20 -0.01027 -0.00309 0.000001000.00000 67 D21 -0.01061 -0.00159 0.000001000.00000 68 D22 -0.05448 -0.06009 0.000001000.00000 69 D23 -0.05824 -0.03001 0.000001000.00000 70 D24 -0.16563 -0.13678 0.000001000.00000 71 D25 -0.16938 -0.10670 0.000001000.00000 72 D26 0.01506 0.04281 0.000001000.00000 73 D27 0.01130 0.07289 0.000001000.00000 74 D28 0.01646 0.03156 0.000001000.00000 75 D29 -0.16477 -0.08856 0.000001000.00000 76 D30 -0.05224 -0.06988 0.000001000.00000 77 D31 0.01690 0.06197 0.000001000.00000 78 D32 -0.16433 -0.05815 0.000001000.00000 79 D33 -0.05180 -0.03947 0.000001000.00000 80 D34 0.00000 0.00013 0.000001000.00000 81 D35 0.00000 0.01667 0.000001000.00000 82 D36 -0.01062 0.02173 0.000001000.00000 83 D37 0.00000 -0.01641 0.000001000.00000 84 D38 0.00000 0.00014 0.000001000.00000 85 D39 -0.01062 0.00519 0.000001000.00000 86 D40 0.01063 -0.02147 0.000001000.00000 87 D41 0.01062 -0.00492 0.000001000.00000 88 D42 0.00000 0.00013 0.000001000.00000 RFO step: Lambda0=1.941654480D-05 Lambda=-5.15629266D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01319268 RMS(Int)= 0.00016217 Iteration 2 RMS(Cart)= 0.00018026 RMS(Int)= 0.00007484 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03362 -0.00001 0.00000 0.00076 0.00076 2.03437 R2 2.61702 -0.00262 0.00000 -0.00636 -0.00636 2.61066 R3 2.61301 -0.00437 0.00000 -0.00339 -0.00339 2.60962 R4 2.02995 0.00002 0.00000 0.00042 0.00042 2.03036 R5 2.02967 -0.00039 0.00000 -0.00032 -0.00032 2.02935 R6 4.04658 0.00015 0.00000 -0.01057 -0.01057 4.03601 R7 2.02967 -0.00039 0.00000 -0.00032 -0.00032 2.02935 R8 2.02995 0.00002 0.00000 0.00042 0.00042 2.03036 R9 2.61703 -0.00262 0.00000 -0.00636 -0.00636 2.61067 R10 2.03362 -0.00001 0.00000 0.00076 0.00076 2.03437 R11 2.61301 -0.00437 0.00000 -0.00339 -0.00339 2.60962 R12 2.02930 -0.00003 0.00000 0.00077 0.00077 2.03007 R13 2.02968 -0.00037 0.00000 -0.00021 -0.00021 2.02947 R14 4.06815 0.00241 0.00000 -0.02592 -0.02592 4.04223 R15 2.02930 -0.00003 0.00000 0.00077 0.00077 2.03007 R16 2.02968 -0.00037 0.00000 -0.00021 -0.00021 2.02947 A1 2.05057 0.00009 0.00000 0.00069 0.00071 2.05128 A2 2.04987 -0.00001 0.00000 0.00019 0.00021 2.05008 A3 2.12122 -0.00018 0.00000 0.00011 0.00007 2.12129 A4 2.07038 0.00012 0.00000 0.00245 0.00239 2.07277 A5 2.09621 -0.00065 0.00000 -0.00818 -0.00828 2.08793 A6 1.79511 0.00064 0.00000 0.00967 0.00960 1.80471 A7 2.00636 -0.00004 0.00000 -0.00463 -0.00470 2.00166 A8 1.59461 0.00001 0.00000 0.00178 0.00177 1.59639 A9 1.75625 0.00052 0.00000 0.00964 0.00972 1.76597 A10 1.75626 0.00052 0.00000 0.00965 0.00973 1.76599 A11 1.59460 0.00001 0.00000 0.00177 0.00176 1.59636 A12 1.79512 0.00064 0.00000 0.00967 0.00960 1.80472 A13 2.00636 -0.00004 0.00000 -0.00463 -0.00470 2.00166 A14 2.09620 -0.00065 0.00000 -0.00820 -0.00829 2.08791 A15 2.07039 0.00012 0.00000 0.00246 0.00239 2.07278 A16 2.05057 0.00009 0.00000 0.00069 0.00071 2.05128 A17 2.12122 -0.00018 0.00000 0.00011 0.00007 2.12129 A18 2.04987 -0.00001 0.00000 0.00019 0.00021 2.05007 A19 2.08243 -0.00038 0.00000 -0.00584 -0.00603 2.07641 A20 2.09202 -0.00021 0.00000 -0.00551 -0.00578 2.08624 A21 1.79123 0.00035 0.00000 0.01242 0.01235 1.80358 A22 2.00826 0.00004 0.00000 -0.00532 -0.00555 2.00271 A23 1.59317 -0.00016 0.00000 0.00754 0.00760 1.60077 A24 1.74223 0.00097 0.00000 0.01512 0.01518 1.75740 A25 1.79124 0.00035 0.00000 0.01242 0.01235 1.80359 A26 2.08244 -0.00038 0.00000 -0.00583 -0.00602 2.07643 A27 2.09201 -0.00021 0.00000 -0.00552 -0.00579 2.08622 A28 1.59316 -0.00016 0.00000 0.00753 0.00759 1.60075 A29 1.74224 0.00097 0.00000 0.01513 0.01519 1.75742 A30 2.00826 0.00004 0.00000 -0.00532 -0.00555 2.00271 D1 -2.95286 0.00099 0.00000 0.03497 0.03495 -2.91791 D2 -0.32274 -0.00024 0.00000 0.01138 0.01142 -0.31131 D3 1.60659 0.00056 0.00000 0.02642 0.02640 1.63299 D4 0.56787 0.00127 0.00000 0.03198 0.03197 0.59984 D5 -3.08519 0.00004 0.00000 0.00838 0.00845 -3.07674 D6 -1.15587 0.00085 0.00000 0.02342 0.02343 -1.13244 D7 -1.60880 -0.00074 0.00000 -0.02515 -0.02515 -1.63394 D8 2.95090 -0.00064 0.00000 -0.03976 -0.03967 2.91122 D9 0.29859 0.00060 0.00000 -0.00037 -0.00044 0.29814 D10 1.15380 -0.00100 0.00000 -0.02205 -0.02207 1.13173 D11 -0.56969 -0.00090 0.00000 -0.03666 -0.03660 -0.60629 D12 3.06118 0.00034 0.00000 0.00273 0.00263 3.06382 D13 -2.17264 0.00025 0.00000 0.00140 0.00136 -2.17128 D14 2.09096 0.00023 0.00000 0.00463 0.00461 2.09558 D15 0.00008 0.00000 0.00000 0.00006 0.00006 0.00014 D16 2.01967 0.00002 0.00000 -0.00316 -0.00319 2.01648 D17 0.00009 0.00000 0.00000 0.00007 0.00007 0.00016 D18 -2.09079 -0.00023 0.00000 -0.00450 -0.00448 -2.09527 D19 0.00009 0.00000 0.00000 0.00007 0.00007 0.00015 D20 -2.01949 -0.00002 0.00000 0.00330 0.00332 -2.01617 D21 2.17281 -0.00025 0.00000 -0.00127 -0.00123 2.17158 D22 -1.60667 -0.00056 0.00000 -0.02648 -0.02646 -1.63313 D23 1.15579 -0.00085 0.00000 -0.02348 -0.02349 1.13230 D24 0.32267 0.00024 0.00000 -0.01142 -0.01147 0.31120 D25 3.08513 -0.00004 0.00000 -0.00843 -0.00850 3.07663 D26 2.95279 -0.00099 0.00000 -0.03502 -0.03500 2.91779 D27 -0.56794 -0.00127 0.00000 -0.03203 -0.03202 -0.59997 D28 0.56962 0.00090 0.00000 0.03661 0.03654 0.60616 D29 -3.06125 -0.00034 0.00000 -0.00277 -0.00268 -3.06393 D30 -1.15388 0.00100 0.00000 0.02200 0.02201 -1.13187 D31 -2.95096 0.00064 0.00000 0.03971 0.03962 -2.91134 D32 -0.29865 -0.00060 0.00000 0.00032 0.00040 -0.29825 D33 1.60872 0.00074 0.00000 0.02509 0.02509 1.63381 D34 0.00008 0.00000 0.00000 0.00006 0.00006 0.00014 D35 2.10245 -0.00038 0.00000 -0.00197 -0.00200 2.10045 D36 -2.16109 -0.00027 0.00000 -0.00424 -0.00430 -2.16539 D37 -2.10228 0.00038 0.00000 0.00210 0.00213 -2.10015 D38 0.00009 0.00000 0.00000 0.00007 0.00007 0.00016 D39 2.01973 0.00011 0.00000 -0.00220 -0.00223 2.01750 D40 2.16126 0.00027 0.00000 0.00437 0.00443 2.16569 D41 -2.01956 -0.00011 0.00000 0.00234 0.00237 -2.01719 D42 0.00009 0.00000 0.00000 0.00007 0.00007 0.00015 Item Value Threshold Converged? Maximum Force 0.004367 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.065298 0.001800 NO RMS Displacement 0.013193 0.001200 NO Predicted change in Energy=-2.529435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571554 0.946838 -1.769443 2 1 0 0.059201 0.812774 -2.631488 3 6 0 -0.657941 -0.100241 -0.872387 4 1 0 -1.429188 -0.078105 -0.124677 5 1 0 -0.354755 -1.084995 -1.174997 6 6 0 0.838257 0.366240 0.578571 7 1 0 1.433354 -0.527462 0.558842 8 1 0 0.105534 0.400215 1.363647 9 6 0 1.373170 1.553300 0.116712 10 1 0 2.246452 1.494989 -0.510127 11 6 0 0.619682 2.708826 0.053163 12 1 0 -0.122899 2.887966 0.808499 13 1 0 1.045632 3.595526 -0.377762 14 6 0 -0.878631 2.241600 -1.400218 15 1 0 -1.666307 2.406843 -0.688662 16 1 0 -0.731716 3.041162 -2.101991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076544 0.000000 3 C 1.381502 2.107682 0.000000 4 H 2.119268 3.048453 1.074422 0.000000 5 H 2.128077 2.427807 1.073887 1.808703 0.000000 6 C 2.799612 3.333285 2.135764 2.415224 2.569895 7 H 3.407951 3.723268 2.569912 2.977124 2.552327 8 H 3.251691 4.016647 2.415201 2.190724 2.976982 9 C 2.776207 3.134883 2.799630 3.251609 3.408054 10 H 3.134885 3.122443 3.333390 4.016655 3.723525 11 C 2.800988 3.334142 3.221773 3.463593 4.104994 12 H 3.258075 4.021578 3.470019 3.372652 4.446620 13 H 3.401119 3.714301 4.099452 4.436705 4.950145 14 C 1.380953 2.106442 2.410712 2.703914 3.375116 15 H 2.120892 3.048443 2.708510 2.559154 3.761598 16 H 2.126601 2.423145 3.374283 3.758465 4.245773 6 7 8 9 10 6 C 0.000000 7 H 1.073888 0.000000 8 H 1.074421 1.808702 0.000000 9 C 1.381505 2.128067 2.119281 0.000000 10 H 2.107688 2.427783 3.048456 1.076544 0.000000 11 C 2.410712 3.375105 2.703960 1.380950 2.106437 12 H 2.708466 3.761569 2.559156 2.120879 3.048439 13 H 3.374294 4.245773 3.758498 2.126611 2.423168 14 C 3.221845 4.104985 3.463846 2.800972 3.334042 15 H 3.470270 4.446831 3.373122 3.258156 4.021570 16 H 4.099443 4.950014 4.436917 3.401018 3.714050 11 12 13 14 15 11 C 0.000000 12 H 1.074267 0.000000 13 H 1.073949 1.809233 0.000000 14 C 2.139055 2.422262 2.565408 0.000000 15 H 2.422239 2.203424 2.977287 1.074267 0.000000 16 H 2.565426 2.977428 2.537568 1.073950 1.809231 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 1.388103 -0.000078 0.415039 2 1 0 1.561220 0.000899 1.477572 3 6 0 1.067794 -1.205695 -0.178624 4 1 0 1.095215 -1.277661 -1.250282 5 1 0 1.276051 -2.123807 0.338032 6 6 0 -1.067970 -1.205587 -0.178490 7 1 0 -1.276276 -2.123595 0.338331 8 1 0 -1.095508 -1.277720 -1.250133 9 6 0 -1.388104 0.000147 0.415038 10 1 0 -1.561223 0.001274 1.477571 11 6 0 -1.069439 1.205125 -0.179525 12 1 0 -1.101565 1.281429 -1.250597 13 1 0 -1.268671 2.122169 0.342687 14 6 0 1.069616 1.205016 -0.179391 15 1 0 1.101859 1.281484 -1.250447 16 1 0 1.268897 2.121957 0.342983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389093 3.7656135 2.3852349 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 228.9549235640 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000177 0.000000 0.000011 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) = -231.602786498 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 -0.000257795 0.000250011 0.000055201 2 1 -0.000123174 -0.000081306 0.000132242 3 6 -0.000032542 -0.000446784 0.000160915 4 1 -0.000008395 -0.000119917 -0.000126540 5 1 0.000106620 -0.000066435 0.000092501 6 6 -0.000017803 -0.000442530 0.000175066 7 1 -0.000065482 -0.000120319 -0.000072652 8 1 0.000156257 -0.000067452 0.000032644 9 6 -0.000133820 0.000288533 0.000175420 10 1 -0.000103319 -0.000075418 0.000151481 11 6 0.000651008 0.000477779 -0.000339514 12 1 -0.000214125 -0.000168857 -0.000219109 13 1 0.000020126 0.000199696 0.000380774 14 6 0.000190272 0.000334230 -0.000786854 15 1 0.000257205 -0.000023141 0.000237935 16 1 -0.000425035 0.000061909 -0.000049508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786854 RMS 0.000252366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555708 RMS 0.000181087 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 --- -0.17169 0.00600 0.01425 0.01531 0.01689 Eigenvalues --- 0.02065 0.04146 0.04656 0.05328 0.06282 Eigenvalues --- 0.06468 0.06493 0.06650 0.06725 0.07203 Eigenvalues --- 0.07883 0.08036 0.08278 0.08380 0.08687 Eigenvalues --- 0.09579 0.09923 0.14537 0.14956 0.14959 Eigenvalues --- 0.15915 0.19248 0.25784 0.36025 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36091 Eigenvalues --- 0.36235 0.36368 0.37461 0.39334 0.39865 Eigenvalues --- 0.41567 0.482181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R14 R2 R9 R11 1 0.65556 -0.49861 -0.18124 -0.18124 0.17164 R3 D2 D24 D5 D25 1 0.17164 0.13590 -0.13589 0.11197 -0.11196 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00000 0.02202 -0.00040 -0.17169 2 R2 -0.06471 -0.18124 0.00000 0.00600 3 R3 0.06451 0.17164 0.00000 0.01425 4 R4 -0.00348 -0.00419 -0.00022 0.01531 5 R5 -0.00419 -0.00484 0.00004 0.01689 6 R6 0.57852 0.65556 0.00000 0.02065 7 R7 -0.00419 -0.00484 0.00000 0.04146 8 R8 -0.00348 -0.00419 0.00005 0.04656 9 R9 -0.06471 -0.18124 0.00000 0.05328 10 R10 0.00000 0.02202 0.00000 0.06282 11 R11 0.06450 0.17164 0.00000 0.06468 12 R12 0.00344 -0.00073 0.00014 0.06493 13 R13 0.00416 -0.00233 0.00000 0.06650 14 R14 -0.58024 -0.49861 0.00008 0.06725 15 R15 0.00344 -0.00073 -0.00012 0.07203 16 R16 0.00416 -0.00233 0.00000 0.07883 17 A1 0.00991 0.02377 -0.00013 0.08036 18 A2 -0.00995 0.02431 0.00000 0.08278 19 A3 -0.00018 -0.04199 -0.00042 0.08380 20 A4 0.02070 0.02569 0.00000 0.08687 21 A5 0.04631 0.04404 0.00002 0.09579 22 A6 -0.10754 -0.09766 0.00005 0.09923 23 A7 0.01850 0.01561 0.00063 0.14537 24 A8 -0.00984 -0.03632 -0.00009 0.14956 25 A9 -0.04612 -0.03064 0.00000 0.14959 26 A10 -0.04612 -0.03065 0.00000 0.15915 27 A11 -0.00984 -0.03631 0.00000 0.19248 28 A12 -0.10754 -0.09766 0.00103 0.25784 29 A13 0.01850 0.01561 -0.00003 0.36025 30 A14 0.04631 0.04404 0.00000 0.36030 31 A15 0.02070 0.02568 0.00000 0.36030 32 A16 0.00990 0.02376 -0.00006 0.36056 33 A17 -0.00016 -0.04198 0.00000 0.36058 34 A18 -0.00996 0.02430 0.00000 0.36058 35 A19 -0.02073 -0.01514 0.00004 0.36091 36 A20 -0.04541 -0.04098 -0.00006 0.36235 37 A21 0.10885 0.09746 0.00000 0.36368 38 A22 -0.01830 -0.00389 -0.00051 0.37461 39 A23 0.00826 0.03800 0.00000 0.39334 40 A24 0.04619 -0.01779 0.00022 0.39865 41 A25 0.10885 0.09746 0.00000 0.41567 42 A26 -0.02073 -0.01515 0.00080 0.48218 43 A27 -0.04541 -0.04097 0.000001000.00000 44 A28 0.00826 0.03800 0.000001000.00000 45 A29 0.04619 -0.01780 0.000001000.00000 46 A30 -0.01830 -0.00389 0.000001000.00000 47 D1 -0.01542 -0.04272 0.000001000.00000 48 D2 0.16442 0.13590 0.000001000.00000 49 D3 0.05339 0.05002 0.000001000.00000 50 D4 -0.01272 -0.06665 0.000001000.00000 51 D5 0.16712 0.11197 0.000001000.00000 52 D6 0.05609 0.02609 0.000001000.00000 53 D7 0.05215 0.04891 0.000001000.00000 54 D8 -0.01624 -0.04990 0.000001000.00000 55 D9 0.16390 0.07542 0.000001000.00000 56 D10 0.05353 0.07273 0.000001000.00000 57 D11 -0.01486 -0.02609 0.000001000.00000 58 D12 0.16528 0.09924 0.000001000.00000 59 D13 0.01176 0.00371 0.000001000.00000 60 D14 0.00070 -0.00016 0.000001000.00000 61 D15 -0.00001 -0.00002 0.000001000.00000 62 D16 0.01106 0.00384 0.000001000.00000 63 D17 0.00000 -0.00002 0.000001000.00000 64 D18 -0.00070 0.00012 0.000001000.00000 65 D19 0.00000 -0.00002 0.000001000.00000 66 D20 -0.01106 -0.00388 0.000001000.00000 67 D21 -0.01176 -0.00374 0.000001000.00000 68 D22 -0.05339 -0.05001 0.000001000.00000 69 D23 -0.05609 -0.02608 0.000001000.00000 70 D24 -0.16442 -0.13589 0.000001000.00000 71 D25 -0.16712 -0.11196 0.000001000.00000 72 D26 0.01542 0.04273 0.000001000.00000 73 D27 0.01272 0.06666 0.000001000.00000 74 D28 0.01486 0.02610 0.000001000.00000 75 D29 -0.16528 -0.09923 0.000001000.00000 76 D30 -0.05352 -0.07271 0.000001000.00000 77 D31 0.01624 0.04992 0.000001000.00000 78 D32 -0.16391 -0.07541 0.000001000.00000 79 D33 -0.05215 -0.04890 0.000001000.00000 80 D34 0.00001 -0.00001 0.000001000.00000 81 D35 -0.00030 0.01221 0.000001000.00000 82 D36 -0.01150 0.01453 0.000001000.00000 83 D37 0.00031 -0.01224 0.000001000.00000 84 D38 0.00000 -0.00002 0.000001000.00000 85 D39 -0.01120 0.00230 0.000001000.00000 86 D40 0.01151 -0.01455 0.000001000.00000 87 D41 0.01120 -0.00233 0.000001000.00000 88 D42 0.00000 -0.00002 0.000001000.00000 RFO step: Lambda0=9.442945843D-07 Lambda=-1.53125775D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235795 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03437 -0.00017 0.00000 -0.00010 -0.00010 2.03428 R2 2.61066 0.00056 0.00000 0.00101 0.00101 2.61167 R3 2.60962 0.00028 0.00000 0.00169 0.00169 2.61132 R4 2.03036 -0.00008 0.00000 -0.00015 -0.00015 2.03021 R5 2.02935 0.00006 0.00000 0.00024 0.00024 2.02960 R6 4.03601 -0.00001 0.00000 -0.00063 -0.00063 4.03538 R7 2.02935 0.00007 0.00000 0.00024 0.00024 2.02960 R8 2.03036 -0.00008 0.00000 -0.00015 -0.00015 2.03021 R9 2.61067 0.00056 0.00000 0.00101 0.00101 2.61168 R10 2.03437 -0.00017 0.00000 -0.00010 -0.00010 2.03428 R11 2.60962 0.00028 0.00000 0.00169 0.00169 2.61131 R12 2.03007 -0.00003 0.00000 0.00008 0.00008 2.03015 R13 2.02947 0.00002 0.00000 0.00012 0.00012 2.02959 R14 4.04223 0.00043 0.00000 -0.00272 -0.00272 4.03951 R15 2.03007 -0.00003 0.00000 0.00008 0.00008 2.03015 R16 2.02947 0.00002 0.00000 0.00012 0.00012 2.02959 A1 2.05128 -0.00027 0.00000 -0.00072 -0.00072 2.05056 A2 2.05008 -0.00020 0.00000 -0.00008 -0.00007 2.05000 A3 2.12129 0.00048 0.00000 0.00120 0.00120 2.12248 A4 2.07277 0.00001 0.00000 0.00069 0.00069 2.07346 A5 2.08793 0.00004 0.00000 0.00008 0.00008 2.08800 A6 1.80471 -0.00001 0.00000 0.00100 0.00100 1.80571 A7 2.00166 -0.00004 0.00000 -0.00055 -0.00055 2.00111 A8 1.59639 -0.00003 0.00000 -0.00117 -0.00117 1.59522 A9 1.76597 0.00001 0.00000 -0.00037 -0.00037 1.76560 A10 1.76599 0.00001 0.00000 -0.00035 -0.00035 1.76564 A11 1.59636 -0.00003 0.00000 -0.00118 -0.00118 1.59518 A12 1.80472 -0.00001 0.00000 0.00101 0.00101 1.80573 A13 2.00166 -0.00004 0.00000 -0.00055 -0.00055 2.00111 A14 2.08791 0.00004 0.00000 0.00006 0.00006 2.08797 A15 2.07278 0.00001 0.00000 0.00071 0.00071 2.07349 A16 2.05128 -0.00027 0.00000 -0.00072 -0.00072 2.05056 A17 2.12129 0.00048 0.00000 0.00120 0.00120 2.12248 A18 2.05007 -0.00020 0.00000 -0.00007 -0.00007 2.05000 A19 2.07641 -0.00005 0.00000 -0.00069 -0.00069 2.07572 A20 2.08624 0.00011 0.00000 0.00053 0.00053 2.08677 A21 1.80358 -0.00007 0.00000 0.00135 0.00135 1.80493 A22 2.00271 -0.00005 0.00000 -0.00098 -0.00098 2.00173 A23 1.60077 -0.00027 0.00000 -0.00199 -0.00199 1.59878 A24 1.75740 0.00029 0.00000 0.00263 0.00263 1.76003 A25 1.80359 -0.00007 0.00000 0.00136 0.00136 1.80495 A26 2.07643 -0.00005 0.00000 -0.00068 -0.00068 2.07574 A27 2.08622 0.00011 0.00000 0.00052 0.00051 2.08674 A28 1.60075 -0.00027 0.00000 -0.00201 -0.00201 1.59874 A29 1.75742 0.00029 0.00000 0.00265 0.00265 1.76007 A30 2.00271 -0.00005 0.00000 -0.00098 -0.00098 2.00172 D1 -2.91791 0.00012 0.00000 0.00378 0.00378 -2.91413 D2 -0.31131 0.00013 0.00000 0.00407 0.00407 -0.30725 D3 1.63299 0.00015 0.00000 0.00435 0.00435 1.63734 D4 0.59984 0.00013 0.00000 0.00262 0.00262 0.60246 D5 -3.07674 0.00014 0.00000 0.00290 0.00290 -3.07384 D6 -1.13244 0.00016 0.00000 0.00318 0.00318 -1.12926 D7 -1.63394 -0.00017 0.00000 -0.00410 -0.00410 -1.63804 D8 2.91122 0.00021 0.00000 -0.00230 -0.00230 2.90893 D9 0.29814 0.00020 0.00000 0.00038 0.00038 0.29852 D10 1.13173 -0.00019 0.00000 -0.00306 -0.00306 1.12867 D11 -0.60629 0.00019 0.00000 -0.00126 -0.00126 -0.60755 D12 3.06382 0.00017 0.00000 0.00141 0.00141 3.06523 D13 -2.17128 -0.00005 0.00000 -0.00026 -0.00026 -2.17154 D14 2.09558 0.00000 0.00000 0.00062 0.00062 2.09620 D15 0.00014 0.00000 0.00000 0.00006 0.00006 0.00021 D16 2.01648 -0.00005 0.00000 -0.00081 -0.00081 2.01567 D17 0.00016 0.00000 0.00000 0.00007 0.00007 0.00023 D18 -2.09527 -0.00001 0.00000 -0.00049 -0.00049 -2.09576 D19 0.00015 0.00000 0.00000 0.00007 0.00007 0.00022 D20 -2.01617 0.00005 0.00000 0.00095 0.00095 -2.01522 D21 2.17158 0.00005 0.00000 0.00039 0.00039 2.17198 D22 -1.63313 -0.00015 0.00000 -0.00441 -0.00441 -1.63753 D23 1.13230 -0.00016 0.00000 -0.00324 -0.00324 1.12906 D24 0.31120 -0.00012 0.00000 -0.00411 -0.00411 0.30709 D25 3.07663 -0.00014 0.00000 -0.00294 -0.00294 3.07369 D26 2.91779 -0.00012 0.00000 -0.00383 -0.00383 2.91396 D27 -0.59997 -0.00013 0.00000 -0.00267 -0.00267 -0.60263 D28 0.60616 -0.00018 0.00000 0.00121 0.00121 0.60737 D29 -3.06393 -0.00017 0.00000 -0.00145 -0.00145 -3.06538 D30 -1.13187 0.00019 0.00000 0.00300 0.00300 -1.12887 D31 -2.91134 -0.00021 0.00000 0.00224 0.00224 -2.90910 D32 -0.29825 -0.00020 0.00000 -0.00042 -0.00042 -0.29867 D33 1.63381 0.00017 0.00000 0.00403 0.00404 1.63785 D34 0.00014 0.00000 0.00000 0.00006 0.00006 0.00021 D35 2.10045 -0.00014 0.00000 -0.00100 -0.00100 2.09945 D36 -2.16539 -0.00021 0.00000 -0.00213 -0.00213 -2.16752 D37 -2.10015 0.00014 0.00000 0.00113 0.00114 -2.09902 D38 0.00016 0.00000 0.00000 0.00007 0.00007 0.00023 D39 2.01750 -0.00007 0.00000 -0.00106 -0.00106 2.01644 D40 2.16569 0.00021 0.00000 0.00226 0.00226 2.16795 D41 -2.01719 0.00007 0.00000 0.00120 0.00120 -2.01599 D42 0.00015 0.00000 0.00000 0.00007 0.00007 0.00022 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.009815 0.001800 NO RMS Displacement 0.002357 0.001200 NO Predicted change in Energy=-7.187313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573117 0.946613 -1.769680 2 1 0 0.054086 0.810974 -2.634004 3 6 0 -0.657697 -0.100929 -0.872170 4 1 0 -1.427793 -0.080029 -0.123356 5 1 0 -0.353845 -1.085548 -1.175004 6 6 0 0.838313 0.365461 0.578523 7 1 0 1.433627 -0.528235 0.558028 8 1 0 0.104981 0.397568 1.362997 9 6 0 1.373434 1.553662 0.118243 10 1 0 2.249296 1.495743 -0.504933 11 6 0 0.619586 2.709865 0.051863 12 1 0 -0.124608 2.889030 0.805666 13 1 0 1.046913 3.597199 -0.376550 14 6 0 -0.877676 2.242963 -1.400585 15 1 0 -1.663962 2.409243 -0.687669 16 1 0 -0.733247 3.041896 -2.103689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076493 0.000000 3 C 1.382035 2.107667 0.000000 4 H 2.120106 3.048476 1.074341 0.000000 5 H 2.128709 2.427320 1.074016 1.808424 0.000000 6 C 2.800702 3.336739 2.135433 2.413780 2.569343 7 H 3.408874 3.726350 2.569375 2.975382 2.551284 8 H 3.251912 4.018646 2.413742 2.187862 2.975165 9 C 2.778816 3.141199 2.800728 3.251798 3.409019 10 H 3.141201 3.133816 3.336889 4.018662 3.726714 11 C 2.801716 3.337583 3.222708 3.464963 4.105841 12 H 3.256770 4.022634 3.469751 3.372934 4.446670 13 H 3.404543 3.720868 4.102131 4.439626 4.952552 14 C 1.381850 2.107154 2.412766 2.707441 3.377021 15 H 2.121315 3.048667 2.710641 2.563338 3.763970 16 H 2.127772 2.424488 3.376343 3.761719 4.247611 6 7 8 9 10 6 C 0.000000 7 H 1.074016 0.000000 8 H 1.074340 1.808421 0.000000 9 C 1.382040 2.128692 2.120127 0.000000 10 H 2.107674 2.427280 3.048481 1.076493 0.000000 11 C 2.412767 3.377004 2.707510 1.381845 2.107147 12 H 2.710575 3.763924 2.563340 2.121294 3.048662 13 H 3.376361 4.247610 3.761768 2.127788 2.424526 14 C 3.222809 4.105828 3.465326 2.801690 3.337436 15 H 3.470111 4.446976 3.373608 3.256883 4.022619 16 H 4.102118 4.952365 4.439934 3.404398 3.720508 11 12 13 14 15 11 C 0.000000 12 H 1.074312 0.000000 13 H 1.074015 1.808757 0.000000 14 C 2.137614 2.419102 2.566445 0.000000 15 H 2.419065 2.197693 2.976050 1.074311 0.000000 16 H 2.566478 2.976266 2.541720 1.074015 1.808754 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 1.389408 -0.000209 0.414125 2 1 0 1.566907 0.000184 1.475885 3 6 0 1.067592 -1.206603 -0.178386 4 1 0 1.093725 -1.280250 -1.249881 5 1 0 1.275480 -2.124539 0.338999 6 6 0 -1.067841 -1.206451 -0.178191 7 1 0 -1.275804 -2.124235 0.339433 8 1 0 -1.094137 -1.280342 -1.249664 9 6 0 -1.389408 0.000111 0.414125 10 1 0 -1.566909 0.000718 1.475883 11 6 0 -1.068683 1.206315 -0.178920 12 1 0 -1.098640 1.282994 -1.250072 13 1 0 -1.270698 2.123371 0.342336 14 6 0 1.068932 1.206162 -0.178725 15 1 0 1.099053 1.283083 -1.249855 16 1 0 1.271022 2.123068 0.342766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341719 3.7648762 2.3827319 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 228.8794024165 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000014 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) = -231.602794706 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000288676 0.000247793 0.000357106 2 1 0.000009338 -0.000006801 0.000158765 3 6 -0.000118211 0.000060615 -0.000230020 4 1 -0.000044421 -0.000033005 -0.000113833 5 1 0.000043094 0.000047179 0.000010337 6 6 0.000197727 0.000158666 0.000075749 7 1 -0.000023663 0.000026004 -0.000051669 8 1 0.000116687 0.000019183 0.000042033 9 6 -0.000421021 0.000205505 0.000228897 10 1 -0.000148916 -0.000056306 0.000005262 11 6 0.000643843 -0.000150753 -0.000117835 12 1 -0.000112043 -0.000172449 -0.000155281 13 1 0.000063646 0.000068947 0.000279641 14 6 0.000171630 -0.000298009 -0.000576713 15 1 0.000199444 -0.000077263 0.000147083 16 1 -0.000288459 -0.000039305 -0.000059523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643843 RMS 0.000203428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465894 RMS 0.000116753 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 --- -0.16821 0.00599 0.01385 0.01423 0.01830 Eigenvalues --- 0.02063 0.04141 0.04993 0.05320 0.06285 Eigenvalues --- 0.06386 0.06466 0.06654 0.06845 0.07194 Eigenvalues --- 0.07879 0.07888 0.08186 0.08286 0.08697 Eigenvalues --- 0.09581 0.09894 0.13395 0.14967 0.14969 Eigenvalues --- 0.15932 0.19265 0.24747 0.36025 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36098 Eigenvalues --- 0.36242 0.36368 0.37241 0.39336 0.39850 Eigenvalues --- 0.41574 0.493731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R14 R9 R2 R11 1 0.66035 -0.49479 -0.18339 -0.18338 0.16726 R3 D2 D24 D5 D25 1 0.16724 0.12530 -0.12508 0.10632 -0.10610 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00000 0.02126 -0.00016 -0.16821 2 R2 -0.06465 -0.18338 0.00001 0.00599 3 R3 0.06452 0.16724 0.00019 0.01385 4 R4 -0.00347 -0.00477 0.00000 0.01423 5 R5 -0.00419 -0.00542 -0.00010 0.01830 6 R6 0.57894 0.66035 0.00000 0.02063 7 R7 -0.00419 -0.00542 0.00000 0.04141 8 R8 -0.00347 -0.00477 0.00013 0.04993 9 R9 -0.06465 -0.18339 0.00000 0.05320 10 R10 0.00000 0.02126 0.00000 0.06285 11 R11 0.06452 0.16726 0.00010 0.06386 12 R12 0.00345 -0.00146 0.00000 0.06466 13 R13 0.00416 -0.00264 0.00000 0.06654 14 R14 -0.58005 -0.49479 0.00013 0.06845 15 R15 0.00345 -0.00146 -0.00001 0.07194 16 R16 0.00416 -0.00264 0.00000 0.07879 17 A1 0.00988 0.02370 -0.00014 0.07888 18 A2 -0.00990 0.02318 -0.00008 0.08186 19 A3 -0.00013 -0.04239 0.00000 0.08286 20 A4 0.02064 0.02292 0.00000 0.08697 21 A5 0.04634 0.04515 -0.00002 0.09581 22 A6 -0.10774 -0.10180 0.00008 0.09894 23 A7 0.01844 0.01644 0.00044 0.13395 24 A8 -0.00949 -0.02969 0.00000 0.14967 25 A9 -0.04617 -0.03131 0.00001 0.14969 26 A10 -0.04617 -0.03136 0.00000 0.15932 27 A11 -0.00949 -0.02963 0.00000 0.19265 28 A12 -0.10774 -0.10183 0.00051 0.24747 29 A13 0.01844 0.01645 0.00000 0.36025 30 A14 0.04634 0.04520 0.00000 0.36030 31 A15 0.02065 0.02288 0.00000 0.36030 32 A16 0.00987 0.02368 -0.00001 0.36056 33 A17 -0.00010 -0.04237 0.00000 0.36058 34 A18 -0.00991 0.02318 0.00000 0.36058 35 A19 -0.02072 -0.01535 -0.00004 0.36098 36 A20 -0.04577 -0.04111 -0.00010 0.36242 37 A21 0.10859 0.09351 0.00000 0.36368 38 A22 -0.01835 -0.00256 -0.00030 0.37241 39 A23 0.00846 0.04322 0.00000 0.39336 40 A24 0.04624 -0.02104 0.00011 0.39850 41 A25 0.10859 0.09347 0.00000 0.41574 42 A26 -0.02073 -0.01540 -0.00070 0.49373 43 A27 -0.04576 -0.04105 0.000001000.00000 44 A28 0.00846 0.04328 0.000001000.00000 45 A29 0.04624 -0.02109 0.000001000.00000 46 A30 -0.01835 -0.00256 0.000001000.00000 47 D1 -0.01560 -0.05215 0.000001000.00000 48 D2 0.16428 0.12530 0.000001000.00000 49 D3 0.05302 0.03619 0.000001000.00000 50 D4 -0.01315 -0.07113 0.000001000.00000 51 D5 0.16673 0.10632 0.000001000.00000 52 D6 0.05547 0.01721 0.000001000.00000 53 D7 0.05220 0.06261 0.000001000.00000 54 D8 -0.01612 -0.03987 0.000001000.00000 55 D9 0.16393 0.08230 0.000001000.00000 56 D10 0.05380 0.08170 0.000001000.00000 57 D11 -0.01453 -0.02078 0.000001000.00000 58 D12 0.16552 0.10139 0.000001000.00000 59 D13 0.01191 0.00419 0.000001000.00000 60 D14 0.00076 -0.00208 0.000001000.00000 61 D15 -0.00001 -0.00030 0.000001000.00000 62 D16 0.01115 0.00594 0.000001000.00000 63 D17 0.00000 -0.00033 0.000001000.00000 64 D18 -0.00077 0.00144 0.000001000.00000 65 D19 0.00000 -0.00032 0.000001000.00000 66 D20 -0.01115 -0.00658 0.000001000.00000 67 D21 -0.01192 -0.00481 0.000001000.00000 68 D22 -0.05302 -0.03591 0.000001000.00000 69 D23 -0.05548 -0.01693 0.000001000.00000 70 D24 -0.16427 -0.12508 0.000001000.00000 71 D25 -0.16673 -0.10610 0.000001000.00000 72 D26 0.01560 0.05239 0.000001000.00000 73 D27 0.01314 0.07138 0.000001000.00000 74 D28 0.01453 0.02103 0.000001000.00000 75 D29 -0.16552 -0.10118 0.000001000.00000 76 D30 -0.05379 -0.08142 0.000001000.00000 77 D31 0.01612 0.04012 0.000001000.00000 78 D32 -0.16393 -0.08209 0.000001000.00000 79 D33 -0.05220 -0.06233 0.000001000.00000 80 D34 0.00001 -0.00028 0.000001000.00000 81 D35 -0.00048 0.01237 0.000001000.00000 82 D36 -0.01173 0.01693 0.000001000.00000 83 D37 0.00049 -0.01298 0.000001000.00000 84 D38 0.00000 -0.00033 0.000001000.00000 85 D39 -0.01124 0.00423 0.000001000.00000 86 D40 0.01173 -0.01753 0.000001000.00000 87 D41 0.01124 -0.00487 0.000001000.00000 88 D42 0.00000 -0.00031 0.000001000.00000 RFO step: Lambda0=1.453794055D-07 Lambda=-8.09759907D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177324 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R2 2.61167 -0.00023 0.00000 -0.00085 -0.00085 2.61081 R3 2.61132 -0.00047 0.00000 -0.00117 -0.00117 2.61015 R4 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03011 R5 2.02960 -0.00003 0.00000 -0.00010 -0.00010 2.02949 R6 4.03538 0.00014 0.00000 0.00263 0.00263 4.03801 R7 2.02960 -0.00003 0.00000 -0.00010 -0.00010 2.02950 R8 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03011 R9 2.61168 -0.00023 0.00000 -0.00084 -0.00084 2.61083 R10 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R11 2.61131 -0.00047 0.00000 -0.00118 -0.00118 2.61013 R12 2.03015 -0.00006 0.00000 -0.00014 -0.00014 2.03001 R13 2.02959 -0.00003 0.00000 -0.00012 -0.00012 2.02948 R14 4.03951 0.00031 0.00000 0.00265 0.00265 4.04215 R15 2.03015 -0.00006 0.00000 -0.00014 -0.00014 2.03001 R16 2.02959 -0.00003 0.00000 -0.00012 -0.00012 2.02948 A1 2.05056 -0.00008 0.00000 0.00028 0.00027 2.05083 A2 2.05000 -0.00008 0.00000 0.00056 0.00056 2.05057 A3 2.12248 0.00016 0.00000 0.00043 0.00042 2.12291 A4 2.07346 -0.00002 0.00000 0.00036 0.00036 2.07382 A5 2.08800 -0.00001 0.00000 -0.00030 -0.00030 2.08770 A6 1.80571 -0.00001 0.00000 -0.00005 -0.00005 1.80565 A7 2.00111 0.00000 0.00000 -0.00002 -0.00002 2.00109 A8 1.59522 0.00005 0.00000 0.00059 0.00059 1.59581 A9 1.76560 0.00001 0.00000 -0.00055 -0.00055 1.76506 A10 1.76564 0.00001 0.00000 -0.00050 -0.00050 1.76514 A11 1.59518 0.00005 0.00000 0.00055 0.00055 1.59573 A12 1.80573 -0.00001 0.00000 -0.00003 -0.00003 1.80570 A13 2.00111 0.00000 0.00000 -0.00003 -0.00003 2.00108 A14 2.08797 -0.00001 0.00000 -0.00034 -0.00034 2.08763 A15 2.07349 -0.00002 0.00000 0.00040 0.00040 2.07389 A16 2.05056 -0.00008 0.00000 0.00028 0.00028 2.05084 A17 2.12248 0.00016 0.00000 0.00043 0.00043 2.12291 A18 2.05000 -0.00008 0.00000 0.00056 0.00056 2.05056 A19 2.07572 -0.00005 0.00000 -0.00077 -0.00077 2.07495 A20 2.08677 0.00003 0.00000 0.00069 0.00069 2.08746 A21 1.80493 -0.00002 0.00000 -0.00003 -0.00003 1.80490 A22 2.00173 0.00001 0.00000 -0.00004 -0.00004 2.00169 A23 1.59878 -0.00014 0.00000 -0.00214 -0.00214 1.59664 A24 1.76003 0.00018 0.00000 0.00222 0.00222 1.76226 A25 1.80495 -0.00002 0.00000 0.00000 0.00000 1.80495 A26 2.07574 -0.00005 0.00000 -0.00073 -0.00073 2.07501 A27 2.08674 0.00003 0.00000 0.00065 0.00065 2.08739 A28 1.59874 -0.00014 0.00000 -0.00219 -0.00219 1.59656 A29 1.76007 0.00018 0.00000 0.00227 0.00227 1.76234 A30 2.00172 0.00001 0.00000 -0.00005 -0.00005 2.00168 D1 -2.91413 0.00008 0.00000 0.00478 0.00478 -2.90935 D2 -0.30725 0.00004 0.00000 0.00485 0.00485 -0.30240 D3 1.63734 0.00003 0.00000 0.00398 0.00398 1.64132 D4 0.60246 0.00009 0.00000 0.00086 0.00086 0.60332 D5 -3.07384 0.00005 0.00000 0.00093 0.00093 -3.07291 D6 -1.12926 0.00005 0.00000 0.00006 0.00006 -1.12920 D7 -1.63804 -0.00004 0.00000 -0.00416 -0.00416 -1.64220 D8 2.90893 0.00016 0.00000 -0.00131 -0.00131 2.90762 D9 0.29852 0.00018 0.00000 -0.00103 -0.00103 0.29749 D10 1.12867 -0.00006 0.00000 -0.00030 -0.00030 1.12837 D11 -0.60755 0.00014 0.00000 0.00255 0.00255 -0.60500 D12 3.06523 0.00016 0.00000 0.00283 0.00283 3.06806 D13 -2.17154 0.00001 0.00000 0.00086 0.00086 -2.17068 D14 2.09620 -0.00001 0.00000 0.00083 0.00083 2.09703 D15 0.00021 0.00000 0.00000 0.00026 0.00026 0.00047 D16 2.01567 0.00001 0.00000 0.00032 0.00032 2.01600 D17 0.00023 0.00000 0.00000 0.00029 0.00029 0.00052 D18 -2.09576 0.00001 0.00000 -0.00028 -0.00028 -2.09604 D19 0.00022 0.00000 0.00000 0.00028 0.00028 0.00050 D20 -2.01522 -0.00002 0.00000 0.00024 0.00024 -2.01498 D21 2.17198 -0.00001 0.00000 -0.00033 -0.00033 2.17165 D22 -1.63753 -0.00003 0.00000 -0.00423 -0.00423 -1.64176 D23 1.12906 -0.00005 0.00000 -0.00031 -0.00031 1.12875 D24 0.30709 -0.00004 0.00000 -0.00504 -0.00504 0.30205 D25 3.07369 -0.00005 0.00000 -0.00112 -0.00112 3.07257 D26 2.91396 -0.00008 0.00000 -0.00499 -0.00499 2.90896 D27 -0.60263 -0.00009 0.00000 -0.00108 -0.00108 -0.60371 D28 0.60737 -0.00014 0.00000 -0.00276 -0.00276 0.60461 D29 -3.06538 -0.00016 0.00000 -0.00302 -0.00302 -3.06840 D30 -1.12887 0.00006 0.00000 0.00005 0.00005 -1.12882 D31 -2.90910 -0.00015 0.00000 0.00110 0.00110 -2.90800 D32 -0.29867 -0.00018 0.00000 0.00084 0.00084 -0.29783 D33 1.63785 0.00004 0.00000 0.00391 0.00391 1.64176 D34 0.00021 0.00000 0.00000 0.00026 0.00026 0.00047 D35 2.09945 -0.00010 0.00000 -0.00114 -0.00114 2.09831 D36 -2.16752 -0.00010 0.00000 -0.00141 -0.00141 -2.16893 D37 -2.09902 0.00010 0.00000 0.00169 0.00169 -2.09733 D38 0.00023 0.00000 0.00000 0.00029 0.00029 0.00052 D39 2.01644 0.00000 0.00000 0.00002 0.00002 2.01646 D40 2.16795 0.00010 0.00000 0.00194 0.00194 2.16990 D41 -2.01599 0.00000 0.00000 0.00054 0.00054 -2.01545 D42 0.00022 0.00000 0.00000 0.00028 0.00028 0.00050 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.006934 0.001800 NO RMS Displacement 0.001773 0.001200 NO Predicted change in Energy=-3.975809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573637 0.946569 -1.769923 2 1 0 0.050439 0.809522 -2.636202 3 6 0 -0.658435 -0.100481 -0.872557 4 1 0 -1.428809 -0.079983 -0.124089 5 1 0 -0.354030 -1.084903 -1.175287 6 6 0 0.838728 0.366127 0.578924 7 1 0 1.434003 -0.527510 0.557529 8 1 0 0.106022 0.397797 1.363931 9 6 0 1.373663 1.553921 0.118718 10 1 0 2.251738 1.496487 -0.501263 11 6 0 0.620550 2.709832 0.051892 12 1 0 -0.125288 2.887471 0.804323 13 1 0 1.048566 3.597999 -0.373943 14 6 0 -0.877526 2.242662 -1.401694 15 1 0 -1.662210 2.408728 -0.687080 16 1 0 -0.735486 3.041238 -2.105596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076426 0.000000 3 C 1.381583 2.107381 0.000000 4 H 2.119882 3.047967 1.074290 0.000000 5 H 2.128074 2.426255 1.073962 1.808323 0.000000 6 C 2.801566 3.339916 2.136825 2.415568 2.570101 7 H 3.408894 3.728515 2.570175 2.976672 2.551549 8 H 3.253326 4.021651 2.415483 2.190476 2.976185 9 C 2.779895 3.145574 2.801624 3.253067 3.409218 10 H 3.145576 3.142547 3.340251 4.021684 3.729331 11 C 2.802532 3.340966 3.223084 3.466108 4.105580 12 H 3.254975 4.023179 3.467569 3.371483 4.444203 13 H 3.407401 3.726886 4.103807 4.441550 4.953686 14 C 1.381231 2.106899 2.412117 2.707558 3.376093 15 H 2.120248 3.047902 2.708893 2.562249 3.762332 16 H 2.127560 2.424826 3.375904 3.761527 4.246885 6 7 8 9 10 6 C 0.000000 7 H 1.073963 0.000000 8 H 1.074289 1.808317 0.000000 9 C 1.381593 2.128039 2.119927 0.000000 10 H 2.107395 2.426168 3.047978 1.076426 0.000000 11 C 2.412118 3.376056 2.707710 1.381221 2.106884 12 H 2.708746 3.762232 2.562254 2.120203 3.047892 13 H 3.375942 4.246884 3.761634 2.127594 2.424910 14 C 3.223315 4.105554 3.466927 2.802475 3.340636 15 H 3.468383 4.444894 3.373002 3.255231 4.023146 16 H 4.103781 4.953270 4.442245 3.407080 3.726077 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.073953 1.808617 0.000000 14 C 2.139016 2.418295 2.569638 0.000000 15 H 2.418210 2.194450 2.976698 1.074235 0.000000 16 H 2.569712 2.977182 2.547832 1.073954 1.808611 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 1.389947 -0.000319 0.413840 2 1 0 1.571272 -0.000288 1.474884 3 6 0 1.068127 -1.206322 -0.178410 4 1 0 1.094768 -1.280581 -1.249800 5 1 0 1.275401 -2.124009 0.339550 6 6 0 -1.068698 -1.205971 -0.177971 7 1 0 -1.276148 -2.123317 0.340525 8 1 0 -1.095708 -1.280778 -1.249311 9 6 0 -1.389948 0.000412 0.413839 10 1 0 -1.571275 0.000930 1.474882 11 6 0 -1.069222 1.206147 -0.178707 12 1 0 -1.096754 1.281476 -1.249945 13 1 0 -1.273542 2.123566 0.340880 14 6 0 1.069794 1.205795 -0.178267 15 1 0 1.097695 1.281667 -1.249456 16 1 0 1.274290 2.122875 0.341850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369258 3.7611811 2.3815997 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 228.8743718890 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 0.000000 0.000062 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) = -231.602798658 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 -0.000245218 0.000149511 -0.000157626 2 1 0.000179914 0.000035717 0.000208282 3 6 0.000021820 -0.000274105 0.000114452 4 1 0.000018574 0.000013669 0.000001303 5 1 -0.000004650 -0.000014994 0.000000645 6 6 -0.000026402 -0.000290007 0.000067147 7 1 0.000003592 -0.000013171 0.000014489 8 1 -0.000007128 0.000009797 -0.000024595 9 6 0.000099866 0.000255724 0.000177248 10 1 -0.000205869 -0.000084933 -0.000165903 11 6 0.000381523 0.000190470 0.000040916 12 1 -0.000138439 -0.000089313 -0.000117714 13 1 0.000029910 0.000064799 0.000141438 14 6 -0.000087486 0.000044709 -0.000415031 15 1 0.000139178 -0.000006999 0.000151754 16 1 -0.000159186 0.000009127 -0.000036805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415031 RMS 0.000147828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270792 RMS 0.000077994 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 --- -0.16665 0.00600 0.01422 0.01499 0.02060 Eigenvalues --- 0.02234 0.04137 0.04549 0.05317 0.06015 Eigenvalues --- 0.06289 0.06467 0.06592 0.06654 0.07227 Eigenvalues --- 0.07625 0.07875 0.08140 0.08287 0.08701 Eigenvalues --- 0.09593 0.09952 0.12719 0.14986 0.14989 Eigenvalues --- 0.15930 0.19264 0.24163 0.36025 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36097 Eigenvalues --- 0.36230 0.36368 0.37086 0.39340 0.39844 Eigenvalues --- 0.41575 0.498511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R14 R9 R2 R11 1 0.63794 -0.52217 -0.18034 -0.18027 0.17148 R3 A12 A6 D5 D25 1 0.17141 -0.10169 -0.10150 0.10104 -0.09971 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00000 0.02152 -0.00029 -0.16665 2 R2 -0.06464 -0.18027 0.00001 0.00600 3 R3 0.06455 0.17141 0.00000 0.01422 4 R4 -0.00347 -0.00447 0.00014 0.01499 5 R5 -0.00418 -0.00504 0.00000 0.02060 6 R6 0.57908 0.63794 -0.00005 0.02234 7 R7 -0.00418 -0.00504 0.00000 0.04137 8 R8 -0.00347 -0.00446 0.00016 0.04549 9 R9 -0.06464 -0.18034 0.00000 0.05317 10 R10 0.00000 0.02152 0.00018 0.06015 11 R11 0.06454 0.17148 0.00000 0.06289 12 R12 0.00345 -0.00093 0.00000 0.06467 13 R13 0.00417 -0.00197 -0.00003 0.06592 14 R14 -0.57986 -0.52217 0.00000 0.06654 15 R15 0.00345 -0.00092 0.00006 0.07227 16 R16 0.00417 -0.00198 -0.00012 0.07625 17 A1 0.00992 0.02217 0.00000 0.07875 18 A2 -0.00992 0.01981 -0.00007 0.08140 19 A3 -0.00010 -0.04569 0.00000 0.08287 20 A4 0.02067 0.01840 0.00000 0.08701 21 A5 0.04630 0.04547 0.00003 0.09593 22 A6 -0.10790 -0.10150 -0.00003 0.09952 23 A7 0.01844 0.01493 0.00024 0.12719 24 A8 -0.00932 -0.02323 0.00000 0.14986 25 A9 -0.04618 -0.02698 -0.00001 0.14989 26 A10 -0.04618 -0.02731 0.00000 0.15930 27 A11 -0.00932 -0.02288 0.00000 0.19264 28 A12 -0.10790 -0.10169 0.00036 0.24163 29 A13 0.01844 0.01497 -0.00001 0.36025 30 A14 0.04629 0.04576 0.00000 0.36030 31 A15 0.02069 0.01816 0.00000 0.36030 32 A16 0.00990 0.02211 -0.00001 0.36055 33 A17 -0.00004 -0.04565 0.00000 0.36058 34 A18 -0.00995 0.01983 0.00000 0.36058 35 A19 -0.02058 -0.01388 0.00001 0.36097 36 A20 -0.04597 -0.04578 0.00000 0.36230 37 A21 0.10850 0.09477 0.00000 0.36368 38 A22 -0.01833 -0.00420 -0.00015 0.37086 39 A23 0.00865 0.06169 0.00000 0.39340 40 A24 0.04616 -0.03022 0.00013 0.39844 41 A25 0.10850 0.09456 0.00000 0.41575 42 A26 -0.02060 -0.01414 0.00034 0.49851 43 A27 -0.04596 -0.04547 0.000001000.00000 44 A28 0.00865 0.06204 0.000001000.00000 45 A29 0.04616 -0.03055 0.000001000.00000 46 A30 -0.01833 -0.00416 0.000001000.00000 47 D1 -0.01567 -0.07072 0.000001000.00000 48 D2 0.16423 0.09461 0.000001000.00000 49 D3 0.05291 0.01134 0.000001000.00000 50 D4 -0.01337 -0.06429 0.000001000.00000 51 D5 0.16653 0.10104 0.000001000.00000 52 D6 0.05521 0.01776 0.000001000.00000 53 D7 0.05232 0.08897 0.000001000.00000 54 D8 -0.01604 -0.03671 0.000001000.00000 55 D9 0.16399 0.09564 0.000001000.00000 56 D10 0.05404 0.08302 0.000001000.00000 57 D11 -0.01432 -0.04266 0.000001000.00000 58 D12 0.16571 0.08970 0.000001000.00000 59 D13 0.01190 0.00015 0.000001000.00000 60 D14 0.00072 -0.00664 0.000001000.00000 61 D15 -0.00002 -0.00185 0.000001000.00000 62 D16 0.01118 0.00477 0.000001000.00000 63 D17 0.00000 -0.00202 0.000001000.00000 64 D18 -0.00074 0.00277 0.000001000.00000 65 D19 0.00000 -0.00194 0.000001000.00000 66 D20 -0.01117 -0.00872 0.000001000.00000 67 D21 -0.01192 -0.00393 0.000001000.00000 68 D22 -0.05291 -0.00961 0.000001000.00000 69 D23 -0.05522 -0.01603 0.000001000.00000 70 D24 -0.16423 -0.09329 0.000001000.00000 71 D25 -0.16654 -0.09971 0.000001000.00000 72 D26 0.01567 0.07223 0.000001000.00000 73 D27 0.01336 0.06581 0.000001000.00000 74 D28 0.01433 0.04416 0.000001000.00000 75 D29 -0.16571 -0.08839 0.000001000.00000 76 D30 -0.05403 -0.08129 0.000001000.00000 77 D31 0.01604 0.03821 0.000001000.00000 78 D32 -0.16400 -0.09434 0.000001000.00000 79 D33 -0.05232 -0.08725 0.000001000.00000 80 D34 0.00002 -0.00180 0.000001000.00000 81 D35 -0.00062 0.01747 0.000001000.00000 82 D36 -0.01187 0.02360 0.000001000.00000 83 D37 0.00064 -0.02128 0.000001000.00000 84 D38 0.00000 -0.00201 0.000001000.00000 85 D39 -0.01125 0.00412 0.000001000.00000 86 D40 0.01189 -0.02732 0.000001000.00000 87 D41 0.01124 -0.00805 0.000001000.00000 88 D42 0.00000 -0.00192 0.000001000.00000 RFO step: Lambda0=5.066291950D-07 Lambda=-4.19343740D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074965 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R2 2.61081 0.00027 0.00000 0.00009 0.00009 2.61090 R3 2.61015 0.00005 0.00000 0.00017 0.00017 2.61032 R4 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03006 R5 2.02949 0.00001 0.00000 -0.00005 -0.00005 2.02945 R6 4.03801 -0.00005 0.00000 0.00405 0.00405 4.04206 R7 2.02950 0.00001 0.00000 -0.00004 -0.00004 2.02945 R8 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03006 R9 2.61083 0.00027 0.00000 0.00010 0.00010 2.61093 R10 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R11 2.61013 0.00004 0.00000 0.00016 0.00016 2.61029 R12 2.03001 0.00000 0.00000 -0.00005 -0.00005 2.02997 R13 2.02948 0.00001 0.00000 -0.00006 -0.00006 2.02942 R14 4.04215 0.00025 0.00000 0.00352 0.00352 4.04568 R15 2.03001 0.00000 0.00000 -0.00005 -0.00005 2.02996 R16 2.02948 0.00001 0.00000 -0.00005 -0.00005 2.02942 A1 2.05083 -0.00011 0.00000 -0.00014 -0.00014 2.05070 A2 2.05057 -0.00010 0.00000 0.00005 0.00005 2.05062 A3 2.12291 0.00020 0.00000 0.00025 0.00025 2.12315 A4 2.07382 -0.00001 0.00000 0.00045 0.00044 2.07427 A5 2.08770 0.00001 0.00000 0.00042 0.00042 2.08812 A6 1.80565 -0.00002 0.00000 -0.00086 -0.00086 1.80479 A7 2.00109 0.00000 0.00000 0.00047 0.00047 2.00155 A8 1.59581 0.00001 0.00000 -0.00052 -0.00052 1.59529 A9 1.76506 0.00000 0.00000 -0.00118 -0.00118 1.76387 A10 1.76514 0.00000 0.00000 -0.00114 -0.00114 1.76400 A11 1.59573 0.00001 0.00000 -0.00057 -0.00057 1.59516 A12 1.80570 -0.00002 0.00000 -0.00084 -0.00084 1.80487 A13 2.00108 0.00000 0.00000 0.00046 0.00046 2.00154 A14 2.08763 0.00001 0.00000 0.00039 0.00038 2.08801 A15 2.07389 0.00000 0.00000 0.00048 0.00048 2.07436 A16 2.05084 -0.00011 0.00000 -0.00013 -0.00013 2.05071 A17 2.12291 0.00020 0.00000 0.00025 0.00025 2.12316 A18 2.05056 -0.00009 0.00000 0.00005 0.00005 2.05060 A19 2.07495 0.00000 0.00000 0.00012 0.00012 2.07507 A20 2.08746 0.00003 0.00000 0.00061 0.00061 2.08807 A21 1.80490 -0.00006 0.00000 -0.00076 -0.00076 1.80414 A22 2.00169 -0.00001 0.00000 0.00031 0.00031 2.00200 A23 1.59664 -0.00009 0.00000 -0.00133 -0.00133 1.59532 A24 1.76226 0.00009 0.00000 0.00000 0.00000 1.76226 A25 1.80495 -0.00006 0.00000 -0.00074 -0.00074 1.80421 A26 2.07501 0.00000 0.00000 0.00015 0.00015 2.07516 A27 2.08739 0.00003 0.00000 0.00057 0.00057 2.08796 A28 1.59656 -0.00009 0.00000 -0.00137 -0.00137 1.59518 A29 1.76234 0.00009 0.00000 0.00005 0.00005 1.76238 A30 2.00168 -0.00001 0.00000 0.00031 0.00031 2.00198 D1 -2.90935 -0.00005 0.00000 -0.00210 -0.00210 -2.91145 D2 -0.30240 -0.00004 0.00000 0.00077 0.00077 -0.30163 D3 1.64132 -0.00005 0.00000 -0.00111 -0.00111 1.64021 D4 0.60332 0.00001 0.00000 -0.00260 -0.00260 0.60072 D5 -3.07291 0.00002 0.00000 0.00027 0.00027 -3.07264 D6 -1.12920 0.00001 0.00000 -0.00161 -0.00161 -1.13081 D7 -1.64220 0.00003 0.00000 0.00101 0.00101 -1.64119 D8 2.90762 0.00017 0.00000 0.00303 0.00303 2.91065 D9 0.29749 0.00012 0.00000 0.00082 0.00082 0.29831 D10 1.12837 -0.00003 0.00000 0.00147 0.00147 1.12984 D11 -0.60500 0.00011 0.00000 0.00349 0.00349 -0.60151 D12 3.06806 0.00006 0.00000 0.00128 0.00128 3.06934 D13 -2.17068 -0.00001 0.00000 0.00060 0.00060 -2.17008 D14 2.09703 -0.00001 0.00000 0.00039 0.00039 2.09742 D15 0.00047 0.00000 0.00000 0.00020 0.00020 0.00067 D16 2.01600 0.00000 0.00000 0.00043 0.00043 2.01643 D17 0.00052 0.00000 0.00000 0.00022 0.00022 0.00074 D18 -2.09604 0.00001 0.00000 0.00003 0.00003 -2.09600 D19 0.00050 0.00000 0.00000 0.00021 0.00021 0.00071 D20 -2.01498 0.00000 0.00000 0.00001 0.00001 -2.01497 D21 2.17165 0.00000 0.00000 -0.00018 -0.00018 2.17147 D22 -1.64176 0.00005 0.00000 0.00092 0.00092 -1.64084 D23 1.12875 -0.00001 0.00000 0.00142 0.00142 1.13017 D24 0.30205 0.00004 0.00000 -0.00090 -0.00090 0.30115 D25 3.07257 -0.00002 0.00000 -0.00041 -0.00041 3.07216 D26 2.90896 0.00005 0.00000 0.00194 0.00194 2.91090 D27 -0.60371 -0.00001 0.00000 0.00244 0.00244 -0.60127 D28 0.60461 -0.00011 0.00000 -0.00365 -0.00365 0.60096 D29 -3.06840 -0.00006 0.00000 -0.00141 -0.00141 -3.06981 D30 -1.12882 0.00003 0.00000 -0.00166 -0.00166 -1.13047 D31 -2.90800 -0.00017 0.00000 -0.00319 -0.00319 -2.91119 D32 -0.29783 -0.00012 0.00000 -0.00095 -0.00095 -0.29878 D33 1.64176 -0.00003 0.00000 -0.00120 -0.00120 1.64056 D34 0.00047 0.00000 0.00000 0.00020 0.00020 0.00067 D35 2.09831 -0.00004 0.00000 -0.00017 -0.00016 2.09815 D36 -2.16893 -0.00005 0.00000 -0.00016 -0.00016 -2.16908 D37 -2.09733 0.00003 0.00000 0.00059 0.00059 -2.09674 D38 0.00052 0.00000 0.00000 0.00022 0.00022 0.00074 D39 2.01646 -0.00002 0.00000 0.00023 0.00023 2.01669 D40 2.16990 0.00005 0.00000 0.00057 0.00057 2.17046 D41 -2.01545 0.00001 0.00000 0.00020 0.00020 -2.01524 D42 0.00050 0.00000 0.00000 0.00021 0.00021 0.00071 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.002739 0.001800 NO RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-1.843169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573348 0.946535 -1.770125 2 1 0 0.051888 0.809463 -2.635591 3 6 0 -0.659407 -0.100720 -0.873042 4 1 0 -1.429359 -0.079765 -0.124191 5 1 0 -0.354139 -1.085108 -1.174925 6 6 0 0.839393 0.366293 0.579775 7 1 0 1.433959 -0.527763 0.557371 8 1 0 0.106323 0.397927 1.364405 9 6 0 1.373865 1.553914 0.118426 10 1 0 2.251181 1.496028 -0.502627 11 6 0 0.621146 2.710232 0.052507 12 1 0 -0.125738 2.886902 0.804095 13 1 0 1.048769 3.598740 -0.372938 14 6 0 -0.878108 2.242685 -1.402486 15 1 0 -1.661814 2.408645 -0.686813 16 1 0 -0.736320 3.041466 -2.106162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076448 0.000000 3 C 1.381631 2.107357 0.000000 4 H 2.120176 3.048270 1.074264 0.000000 5 H 2.128353 2.426479 1.073938 1.808551 0.000000 6 C 2.802596 3.339931 2.138967 2.416975 2.571003 7 H 3.408823 3.727372 2.571115 2.977217 2.551231 8 H 3.253951 4.021479 2.416849 2.191443 2.976510 9 C 2.779780 3.144271 2.802681 3.253588 3.409281 10 H 3.144274 3.139712 3.340409 4.021531 3.728530 11 C 2.803468 3.341085 3.224579 3.466969 4.106383 12 H 3.254533 4.022280 3.467488 3.370794 4.443596 13 H 3.408458 3.727389 4.105358 4.442340 4.954772 14 C 1.381320 2.107028 2.412403 2.707709 3.376468 15 H 2.120399 3.048261 2.708581 2.561790 3.762257 16 H 2.127961 2.425573 3.376364 3.761728 4.247573 6 7 8 9 10 6 C 0.000000 7 H 1.073940 0.000000 8 H 1.074261 1.808541 0.000000 9 C 1.381646 2.128300 2.120244 0.000000 10 H 2.107377 2.426350 3.048286 1.076448 0.000000 11 C 2.412404 3.376413 2.707928 1.381305 2.107007 12 H 2.708370 3.762109 2.561796 2.120332 3.048245 13 H 3.376420 4.247572 3.761884 2.128013 2.425698 14 C 3.224905 4.106346 3.468129 2.803384 3.340613 15 H 3.468643 4.444581 3.372950 3.254893 4.022229 16 H 4.105323 4.954181 4.443330 3.408003 3.726240 11 12 13 14 15 11 C 0.000000 12 H 1.074212 0.000000 13 H 1.073923 1.808752 0.000000 14 C 2.140880 2.418692 2.571324 0.000000 15 H 2.418565 2.193414 2.976928 1.074209 0.000000 16 H 2.571436 2.977632 2.549737 1.073925 1.808743 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 1.389890 -0.000466 0.414153 2 1 0 1.569854 -0.000686 1.475451 3 6 0 1.069084 -1.206502 -0.178693 4 1 0 1.095063 -1.280512 -1.250089 5 1 0 1.275092 -2.124403 0.339342 6 6 0 -1.069882 -1.206013 -0.178067 7 1 0 -1.276139 -2.123429 0.340731 8 1 0 -1.096380 -1.280807 -1.249393 9 6 0 -1.389890 0.000560 0.414152 10 1 0 -1.569858 0.001028 1.475449 11 6 0 -1.070041 1.206391 -0.178867 12 1 0 -1.096048 1.280989 -1.250170 13 1 0 -1.274343 2.124142 0.340078 14 6 0 1.070840 1.205900 -0.178241 15 1 0 1.097365 1.281277 -1.249475 16 1 0 1.275393 2.123169 0.341461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355993 3.7582038 2.3803212 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 228.8304520745 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000000 0.000044 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) = -231.602801018 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 -0.000331387 0.000148306 -0.000035540 2 1 0.000106707 0.000039854 0.000184720 3 6 0.000218310 -0.000077344 0.000129072 4 1 -0.000011042 0.000004829 -0.000031898 5 1 -0.000046346 -0.000010648 -0.000031421 6 6 -0.000096778 -0.000176468 -0.000177957 7 1 0.000031302 0.000012344 0.000052431 8 1 0.000025896 0.000022664 0.000002834 9 6 -0.000017376 0.000242821 0.000269443 10 1 -0.000186105 -0.000051739 -0.000099293 11 6 0.000302569 -0.000025210 -0.000071721 12 1 -0.000057518 -0.000053344 -0.000046137 13 1 0.000040626 0.000043173 0.000111815 14 6 0.000085106 -0.000092918 -0.000284585 15 1 0.000062079 -0.000022382 0.000070510 16 1 -0.000126042 -0.000003937 -0.000042273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331387 RMS 0.000125555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170253 RMS 0.000058443 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 --- -0.16379 0.00603 0.01424 0.01603 0.02060 Eigenvalues --- 0.02501 0.03394 0.04133 0.05313 0.05629 Eigenvalues --- 0.06293 0.06464 0.06590 0.06648 0.07239 Eigenvalues --- 0.07636 0.07876 0.08161 0.08287 0.08702 Eigenvalues --- 0.09581 0.09963 0.12840 0.14988 0.14994 Eigenvalues --- 0.15917 0.19258 0.24105 0.36024 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36098 Eigenvalues --- 0.36230 0.36368 0.37072 0.39342 0.39820 Eigenvalues --- 0.41575 0.503651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R14 R9 R2 R11 1 0.60613 -0.56018 -0.17892 -0.17872 0.17475 R3 A21 A25 D28 D11 1 0.17454 0.10345 0.10291 0.09908 -0.09515 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00000 0.02068 -0.00030 -0.16379 2 R2 -0.06463 -0.17872 0.00001 0.00603 3 R3 0.06457 0.17454 0.00000 0.01424 4 R4 -0.00347 -0.00385 0.00007 0.01603 5 R5 -0.00418 -0.00413 0.00000 0.02060 6 R6 0.57916 0.60613 0.00004 0.02501 7 R7 -0.00418 -0.00414 0.00015 0.03394 8 R8 -0.00347 -0.00382 0.00000 0.04133 9 R9 -0.06464 -0.17892 0.00000 0.05313 10 R10 0.00000 0.02068 -0.00009 0.05629 11 R11 0.06456 0.17475 0.00000 0.06293 12 R12 0.00346 -0.00002 0.00000 0.06464 13 R13 0.00417 -0.00081 -0.00003 0.06590 14 R14 -0.57974 -0.56018 0.00000 0.06648 15 R15 0.00346 0.00001 0.00001 0.07239 16 R16 0.00417 -0.00083 -0.00002 0.07636 17 A1 0.00995 0.02053 0.00000 0.07876 18 A2 -0.00993 0.01447 0.00000 0.08161 19 A3 -0.00009 -0.04284 0.00000 0.08287 20 A4 0.02052 0.01169 0.00000 0.08702 21 A5 0.04609 0.04141 0.00000 0.09581 22 A6 -0.10797 -0.09395 -0.00004 0.09963 23 A7 0.01832 0.00907 0.00016 0.12840 24 A8 -0.00922 -0.02081 0.00000 0.14988 25 A9 -0.04614 -0.00577 -0.00001 0.14994 26 A10 -0.04614 -0.00668 0.00000 0.15917 27 A11 -0.00922 -0.01986 0.00000 0.19258 28 A12 -0.10797 -0.09447 0.00032 0.24105 29 A13 0.01832 0.00918 -0.00001 0.36024 30 A14 0.04608 0.04219 0.00000 0.36030 31 A15 0.02054 0.01105 0.00000 0.36030 32 A16 0.00991 0.02039 0.00000 0.36055 33 A17 -0.00001 -0.04278 0.00000 0.36058 34 A18 -0.00997 0.01454 0.00000 0.36058 35 A19 -0.02040 -0.01103 0.00001 0.36098 36 A20 -0.04588 -0.05728 -0.00001 0.36230 37 A21 0.10841 0.10345 0.00000 0.36368 38 A22 -0.01822 -0.00780 -0.00017 0.37072 39 A23 0.00873 0.08646 0.00000 0.39342 40 A24 0.04610 -0.03756 0.00010 0.39820 41 A25 0.10841 0.10291 0.00000 0.41575 42 A26 -0.02042 -0.01170 -0.00005 0.50365 43 A27 -0.04587 -0.05649 0.000001000.00000 44 A28 0.00873 0.08741 0.000001000.00000 45 A29 0.04610 -0.03846 0.000001000.00000 46 A30 -0.01822 -0.00770 0.000001000.00000 47 D1 -0.01574 -0.05928 0.000001000.00000 48 D2 0.16426 0.07116 0.000001000.00000 49 D3 0.05285 0.01765 0.000001000.00000 50 D4 -0.01352 -0.03913 0.000001000.00000 51 D5 0.16649 0.09131 0.000001000.00000 52 D6 0.05507 0.03780 0.000001000.00000 53 D7 0.05241 0.08534 0.000001000.00000 54 D8 -0.01602 -0.07623 0.000001000.00000 55 D9 0.16408 0.08288 0.000001000.00000 56 D10 0.05421 0.06642 0.000001000.00000 57 D11 -0.01423 -0.09515 0.000001000.00000 58 D12 0.16588 0.06396 0.000001000.00000 59 D13 0.01184 -0.01076 0.000001000.00000 60 D14 0.00070 -0.01484 0.000001000.00000 61 D15 -0.00003 -0.00485 0.000001000.00000 62 D16 0.01114 -0.00125 0.000001000.00000 63 D17 0.00000 -0.00533 0.000001000.00000 64 D18 -0.00073 0.00466 0.000001000.00000 65 D19 0.00001 -0.00510 0.000001000.00000 66 D20 -0.01114 -0.00918 0.000001000.00000 67 D21 -0.01187 0.00081 0.000001000.00000 68 D22 -0.05285 -0.01310 0.000001000.00000 69 D23 -0.05509 -0.03324 0.000001000.00000 70 D24 -0.16426 -0.06772 0.000001000.00000 71 D25 -0.16650 -0.08786 0.000001000.00000 72 D26 0.01574 0.06323 0.000001000.00000 73 D27 0.01351 0.04310 0.000001000.00000 74 D28 0.01423 0.09908 0.000001000.00000 75 D29 -0.16587 -0.06055 0.000001000.00000 76 D30 -0.05419 -0.06188 0.000001000.00000 77 D31 0.01602 0.08013 0.000001000.00000 78 D32 -0.16409 -0.07950 0.000001000.00000 79 D33 -0.05241 -0.08083 0.000001000.00000 80 D34 0.00003 -0.00478 0.000001000.00000 81 D35 -0.00066 0.02545 0.000001000.00000 82 D36 -0.01186 0.03276 0.000001000.00000 83 D37 0.00069 -0.03552 0.000001000.00000 84 D38 0.00000 -0.00530 0.000001000.00000 85 D39 -0.01120 0.00201 0.000001000.00000 86 D40 0.01188 -0.04261 0.000001000.00000 87 D41 0.01119 -0.01238 0.000001000.00000 88 D42 0.00000 -0.00507 0.000001000.00000 RFO step: Lambda0=5.648336032D-07 Lambda=-1.94340348D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058567 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03419 -0.00009 0.00000 -0.00011 -0.00011 2.03408 R2 2.61090 0.00007 0.00000 -0.00030 -0.00030 2.61060 R3 2.61032 -0.00015 0.00000 0.00005 0.00005 2.61036 R4 2.03006 -0.00001 0.00000 -0.00006 -0.00006 2.03000 R5 2.02945 0.00001 0.00000 -0.00002 -0.00002 2.02943 R6 4.04206 -0.00011 0.00000 0.00185 0.00185 4.04391 R7 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02944 R8 2.03006 -0.00001 0.00000 -0.00007 -0.00007 2.02999 R9 2.61093 0.00007 0.00000 -0.00029 -0.00029 2.61064 R10 2.03419 -0.00009 0.00000 -0.00011 -0.00011 2.03408 R11 2.61029 -0.00015 0.00000 0.00004 0.00004 2.61033 R12 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 R13 2.02942 0.00001 0.00000 0.00000 0.00000 2.02942 R14 4.04568 0.00017 0.00000 -0.00029 -0.00029 4.04539 R15 2.02996 0.00000 0.00000 0.00000 0.00000 2.02996 R16 2.02942 0.00001 0.00000 0.00000 0.00000 2.02943 A1 2.05070 -0.00009 0.00000 -0.00039 -0.00039 2.05031 A2 2.05062 -0.00009 0.00000 -0.00028 -0.00028 2.05034 A3 2.12315 0.00017 0.00000 0.00035 0.00035 2.12351 A4 2.07427 -0.00002 0.00000 0.00016 0.00016 2.07443 A5 2.08812 -0.00001 0.00000 0.00018 0.00018 2.08830 A6 1.80479 -0.00001 0.00000 -0.00047 -0.00047 1.80432 A7 2.00155 0.00000 0.00000 0.00024 0.00024 2.00180 A8 1.59529 0.00002 0.00000 -0.00013 -0.00013 1.59516 A9 1.76387 0.00004 0.00000 -0.00051 -0.00051 1.76336 A10 1.76400 0.00004 0.00000 -0.00047 -0.00047 1.76353 A11 1.59516 0.00002 0.00000 -0.00017 -0.00017 1.59499 A12 1.80487 -0.00001 0.00000 -0.00046 -0.00046 1.80441 A13 2.00154 0.00000 0.00000 0.00024 0.00024 2.00178 A14 2.08801 -0.00001 0.00000 0.00014 0.00014 2.08816 A15 2.07436 -0.00002 0.00000 0.00019 0.00019 2.07455 A16 2.05071 -0.00009 0.00000 -0.00040 -0.00040 2.05031 A17 2.12316 0.00017 0.00000 0.00035 0.00035 2.12351 A18 2.05060 -0.00009 0.00000 -0.00027 -0.00027 2.05033 A19 2.07507 -0.00001 0.00000 -0.00039 -0.00039 2.07468 A20 2.08807 0.00001 0.00000 0.00025 0.00025 2.08831 A21 1.80414 -0.00004 0.00000 -0.00008 -0.00008 1.80405 A22 2.00200 0.00000 0.00000 -0.00005 -0.00005 2.00194 A23 1.59532 -0.00004 0.00000 -0.00031 -0.00031 1.59501 A24 1.76226 0.00009 0.00000 0.00073 0.00073 1.76299 A25 1.80421 -0.00005 0.00000 -0.00007 -0.00007 1.80414 A26 2.07516 -0.00001 0.00000 -0.00036 -0.00036 2.07480 A27 2.08796 0.00001 0.00000 0.00022 0.00022 2.08817 A28 1.59518 -0.00004 0.00000 -0.00035 -0.00035 1.59484 A29 1.76238 0.00009 0.00000 0.00077 0.00077 1.76316 A30 2.00198 0.00000 0.00000 -0.00006 -0.00006 2.00193 D1 -2.91145 -0.00002 0.00000 -0.00173 -0.00173 -2.91319 D2 -0.30163 -0.00007 0.00000 -0.00046 -0.00046 -0.30209 D3 1.64021 -0.00003 0.00000 -0.00135 -0.00135 1.63886 D4 0.60072 0.00004 0.00000 -0.00071 -0.00071 0.60001 D5 -3.07264 -0.00001 0.00000 0.00056 0.00056 -3.07208 D6 -1.13081 0.00003 0.00000 -0.00033 -0.00033 -1.13113 D7 -1.64119 0.00002 0.00000 0.00146 0.00146 -1.63973 D8 2.91065 0.00010 0.00000 0.00203 0.00203 2.91268 D9 0.29831 0.00010 0.00000 0.00248 0.00248 0.30078 D10 1.12984 -0.00004 0.00000 0.00041 0.00041 1.13026 D11 -0.60151 0.00003 0.00000 0.00099 0.00099 -0.60052 D12 3.06934 0.00004 0.00000 0.00143 0.00143 3.07077 D13 -2.17008 -0.00001 0.00000 0.00034 0.00034 -2.16974 D14 2.09742 -0.00002 0.00000 0.00019 0.00019 2.09761 D15 0.00067 0.00000 0.00000 0.00012 0.00012 0.00079 D16 2.01643 0.00001 0.00000 0.00029 0.00029 2.01671 D17 0.00074 0.00000 0.00000 0.00013 0.00013 0.00088 D18 -2.09600 0.00001 0.00000 0.00007 0.00007 -2.09594 D19 0.00071 0.00000 0.00000 0.00013 0.00013 0.00084 D20 -2.01497 -0.00001 0.00000 -0.00002 -0.00002 -2.01499 D21 2.17147 0.00000 0.00000 -0.00009 -0.00009 2.17137 D22 -1.64084 0.00003 0.00000 0.00124 0.00124 -1.63960 D23 1.13017 -0.00003 0.00000 0.00022 0.00022 1.13039 D24 0.30115 0.00007 0.00000 0.00040 0.00040 0.30155 D25 3.07216 0.00001 0.00000 -0.00062 -0.00062 3.07154 D26 2.91090 0.00002 0.00000 0.00165 0.00165 2.91255 D27 -0.60127 -0.00004 0.00000 0.00063 0.00063 -0.60065 D28 0.60096 -0.00003 0.00000 -0.00107 -0.00107 0.59989 D29 -3.06981 -0.00004 0.00000 -0.00149 -0.00149 -3.07130 D30 -1.13047 0.00005 0.00000 -0.00052 -0.00052 -1.13100 D31 -2.91119 -0.00009 0.00000 -0.00212 -0.00212 -2.91331 D32 -0.29878 -0.00010 0.00000 -0.00254 -0.00254 -0.30132 D33 1.64056 -0.00002 0.00000 -0.00157 -0.00157 1.63899 D34 0.00067 0.00000 0.00000 0.00012 0.00012 0.00079 D35 2.09815 -0.00003 0.00000 -0.00037 -0.00037 2.09778 D36 -2.16908 -0.00004 0.00000 -0.00042 -0.00042 -2.16950 D37 -2.09674 0.00003 0.00000 0.00063 0.00063 -2.09612 D38 0.00074 0.00000 0.00000 0.00014 0.00014 0.00087 D39 2.01669 0.00000 0.00000 0.00009 0.00009 2.01678 D40 2.17046 0.00003 0.00000 0.00066 0.00066 2.17113 D41 -2.01524 0.00000 0.00000 0.00017 0.00017 -2.01507 D42 0.00071 0.00000 0.00000 0.00013 0.00013 0.00084 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.002446 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-6.892737D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573263 0.946548 -1.769962 2 1 0 0.053183 0.809563 -2.634494 3 6 0 -0.659874 -0.100774 -0.873257 4 1 0 -1.429679 -0.079712 -0.124305 5 1 0 -0.354161 -1.085094 -1.174881 6 6 0 0.839692 0.366414 0.580152 7 1 0 1.434065 -0.527747 0.557195 8 1 0 0.106566 0.397943 1.364688 9 6 0 1.373705 1.553882 0.118347 10 1 0 2.250119 1.495518 -0.503833 11 6 0 0.621152 2.710329 0.052353 12 1 0 -0.125995 2.886531 0.803792 13 1 0 1.049006 3.599133 -0.372238 14 6 0 -0.877920 2.242833 -1.402620 15 1 0 -1.661399 2.408620 -0.686658 16 1 0 -0.736907 3.041488 -2.106596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076389 0.000000 3 C 1.381472 2.106922 0.000000 4 H 2.120105 3.048071 1.074231 0.000000 5 H 2.128308 2.426134 1.073929 1.808657 0.000000 6 C 2.802861 3.339001 2.139944 2.417712 2.571440 7 H 3.408602 3.725871 2.571591 2.977617 2.551172 8 H 3.254100 4.020664 2.417549 2.192100 2.976757 9 C 2.779433 3.142598 2.802964 3.253686 3.409129 10 H 3.142599 3.136363 3.339563 4.020734 3.727216 11 C 2.803280 3.339857 3.224915 3.467196 4.106407 12 H 3.253888 4.020908 3.467205 3.370394 4.443086 13 H 3.409046 3.727085 4.106167 4.442888 4.955311 14 C 1.381344 2.106829 2.412522 2.707904 3.376580 15 H 2.120199 3.048088 2.708307 2.561588 3.762084 16 H 2.128115 2.425779 3.376517 3.761821 4.247737 6 7 8 9 10 6 C 0.000000 7 H 1.073932 0.000000 8 H 1.074227 1.808645 0.000000 9 C 1.381490 2.128241 2.120190 0.000000 10 H 2.106942 2.425969 3.048091 1.076390 0.000000 11 C 2.412523 3.376511 2.708164 1.381326 2.106808 12 H 2.708053 3.761900 2.561594 2.120115 3.048067 13 H 3.376586 4.247736 3.762011 2.128181 2.425940 14 C 3.225294 4.106368 3.468548 2.803178 3.339299 15 H 3.468554 4.444245 3.372913 3.254299 4.020839 16 H 4.106130 4.954628 4.444051 3.408522 3.725747 11 12 13 14 15 11 C 0.000000 12 H 1.074214 0.000000 13 H 1.073923 1.808722 0.000000 14 C 2.140727 2.418262 2.571824 0.000000 15 H 2.418099 2.192556 2.976991 1.074210 0.000000 16 H 2.571974 2.977849 2.551167 1.073926 1.808710 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 1.389716 -0.000575 0.414102 2 1 0 1.568180 -0.000969 1.475594 3 6 0 1.069507 -1.206564 -0.178790 4 1 0 1.095287 -1.280573 -1.250158 5 1 0 1.274964 -2.124476 0.339428 6 6 0 -1.070437 -1.205992 -0.178054 7 1 0 -1.276207 -2.123330 0.341062 8 1 0 -1.096813 -1.280928 -1.249339 9 6 0 -1.389717 0.000627 0.414101 10 1 0 -1.568183 0.001033 1.475592 11 6 0 -1.069898 1.206531 -0.178835 12 1 0 -1.095515 1.280665 -1.250181 13 1 0 -1.274961 2.124405 0.339592 14 6 0 1.070829 1.205958 -0.178098 15 1 0 1.097041 1.281014 -1.249362 16 1 0 1.276205 2.123260 0.341221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353430 3.7581739 2.3802163 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 228.8308464547 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000000 0.000026 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) = -231.602801974 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213211 0.000037230 -0.000048021 2 1 0.000061161 0.000023877 0.000082133 3 6 0.000167945 -0.000035093 0.000078915 4 1 -0.000019447 -0.000005546 -0.000011292 5 1 -0.000051807 -0.000005392 -0.000032487 6 6 -0.000061743 -0.000107570 -0.000146286 7 1 0.000028946 0.000018243 0.000056389 8 1 0.000009162 0.000011516 0.000015898 9 6 0.000030901 0.000107969 0.000189394 10 1 -0.000084478 -0.000021038 -0.000059216 11 6 0.000098291 -0.000005661 -0.000081940 12 1 -0.000016560 -0.000007415 -0.000001639 13 1 0.000028979 0.000015882 0.000059789 14 6 0.000084727 -0.000010193 -0.000097747 15 1 0.000005829 -0.000008241 0.000021647 16 1 -0.000068694 -0.000008567 -0.000025536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213211 RMS 0.000071532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086916 RMS 0.000029253 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 --- -0.15846 0.00619 0.01424 0.01610 0.02061 Eigenvalues --- 0.02126 0.03021 0.04131 0.05312 0.05645 Eigenvalues --- 0.06294 0.06464 0.06563 0.06647 0.07292 Eigenvalues --- 0.07643 0.07875 0.08167 0.08286 0.08702 Eigenvalues --- 0.09588 0.09985 0.12685 0.14984 0.14992 Eigenvalues --- 0.15913 0.19259 0.23722 0.36025 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36100 Eigenvalues --- 0.36235 0.36368 0.37018 0.39342 0.39793 Eigenvalues --- 0.41576 0.509301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R14 R9 R2 R11 1 0.61159 -0.54986 -0.17952 -0.17922 0.17455 R3 D28 D31 D11 D8 1 0.17425 0.11607 0.11229 -0.11027 -0.10653 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00000 0.02021 -0.00013 -0.15846 2 R2 -0.06461 -0.17922 0.00000 0.00619 3 R3 0.06460 0.17425 0.00000 0.01424 4 R4 -0.00346 -0.00353 0.00006 0.01610 5 R5 -0.00418 -0.00411 0.00000 0.02061 6 R6 0.57935 0.61159 -0.00006 0.02126 7 R7 -0.00418 -0.00413 0.00004 0.03021 8 R8 -0.00346 -0.00350 0.00000 0.04131 9 R9 -0.06462 -0.17952 0.00000 0.05312 10 R10 0.00000 0.02021 -0.00004 0.05645 11 R11 0.06459 0.17455 0.00000 0.06294 12 R12 0.00346 0.00039 0.00000 0.06464 13 R13 0.00417 -0.00068 -0.00001 0.06563 14 R14 -0.57955 -0.54986 0.00000 0.06647 15 R15 0.00346 0.00042 -0.00001 0.07292 16 R16 0.00417 -0.00070 -0.00001 0.07643 17 A1 0.00995 0.02185 0.00000 0.07875 18 A2 -0.00991 0.01219 0.00000 0.08167 19 A3 -0.00006 -0.03695 0.00000 0.08286 20 A4 0.02044 0.01040 0.00000 0.08702 21 A5 0.04601 0.04104 -0.00001 0.09588 22 A6 -0.10812 -0.09190 -0.00002 0.09985 23 A7 0.01827 0.00766 0.00013 0.12685 24 A8 -0.00906 -0.03267 0.00000 0.14984 25 A9 -0.04612 0.00903 0.00000 0.14992 26 A10 -0.04612 0.00762 0.00000 0.15913 27 A11 -0.00906 -0.03120 0.00000 0.19259 28 A12 -0.10812 -0.09272 0.00015 0.23722 29 A13 0.01827 0.00784 0.00000 0.36025 30 A14 0.04600 0.04224 0.00000 0.36030 31 A15 0.02047 0.00940 0.00000 0.36030 32 A16 0.00990 0.02165 0.00000 0.36055 33 A17 0.00003 -0.03688 0.00000 0.36058 34 A18 -0.00996 0.01232 0.00000 0.36058 35 A19 -0.02039 -0.00338 0.00000 0.36100 36 A20 -0.04594 -0.06411 0.00002 0.36235 37 A21 0.10827 0.10455 0.00000 0.36368 38 A22 -0.01823 -0.00563 -0.00006 0.37018 39 A23 0.00889 0.09177 0.00000 0.39342 40 A24 0.04610 -0.04876 0.00003 0.39793 41 A25 0.10827 0.10371 0.00000 0.41576 42 A26 -0.02041 -0.00441 0.00001 0.50930 43 A27 -0.04594 -0.06289 0.000001000.00000 44 A28 0.00889 0.09324 0.000001000.00000 45 A29 0.04610 -0.05016 0.000001000.00000 46 A30 -0.01823 -0.00546 0.000001000.00000 47 D1 -0.01584 -0.05103 0.000001000.00000 48 D2 0.16422 0.07301 0.000001000.00000 49 D3 0.05269 0.03920 0.000001000.00000 50 D4 -0.01375 -0.04533 0.000001000.00000 51 D5 0.16630 0.07871 0.000001000.00000 52 D6 0.05477 0.04490 0.000001000.00000 53 D7 0.05254 0.06476 0.000001000.00000 54 D8 -0.01593 -0.10653 0.000001000.00000 55 D9 0.16415 0.04526 0.000001000.00000 56 D10 0.05448 0.06101 0.000001000.00000 57 D11 -0.01399 -0.11027 0.000001000.00000 58 D12 0.16609 0.04152 0.000001000.00000 59 D13 0.01185 -0.01998 0.000001000.00000 60 D14 0.00070 -0.02183 0.000001000.00000 61 D15 -0.00003 -0.00719 0.000001000.00000 62 D16 0.01115 -0.00608 0.000001000.00000 63 D17 0.00000 -0.00793 0.000001000.00000 64 D18 -0.00073 0.00671 0.000001000.00000 65 D19 0.00001 -0.00758 0.000001000.00000 66 D20 -0.01114 -0.00943 0.000001000.00000 67 D21 -0.01187 0.00521 0.000001000.00000 68 D22 -0.05270 -0.03248 0.000001000.00000 69 D23 -0.05479 -0.03816 0.000001000.00000 70 D24 -0.16421 -0.06805 0.000001000.00000 71 D25 -0.16631 -0.07372 0.000001000.00000 72 D26 0.01584 0.05683 0.000001000.00000 73 D27 0.01374 0.05116 0.000001000.00000 74 D28 0.01400 0.11607 0.000001000.00000 75 D29 -0.16609 -0.03656 0.000001000.00000 76 D30 -0.05447 -0.05428 0.000001000.00000 77 D31 0.01593 0.11229 0.000001000.00000 78 D32 -0.16415 -0.04034 0.000001000.00000 79 D33 -0.05254 -0.05807 0.000001000.00000 80 D34 0.00003 -0.00711 0.000001000.00000 81 D35 -0.00069 0.03243 0.000001000.00000 82 D36 -0.01186 0.04202 0.000001000.00000 83 D37 0.00073 -0.04744 0.000001000.00000 84 D38 0.00000 -0.00790 0.000001000.00000 85 D39 -0.01117 0.00169 0.000001000.00000 86 D40 0.01189 -0.05667 0.000001000.00000 87 D41 0.01117 -0.01713 0.000001000.00000 88 D42 -0.00001 -0.00754 0.000001000.00000 RFO step: Lambda0=1.088489468D-07 Lambda=-7.75354164D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038693 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03408 -0.00003 0.00000 -0.00001 -0.00001 2.03407 R2 2.61060 0.00004 0.00000 -0.00007 -0.00007 2.61054 R3 2.61036 -0.00004 0.00000 0.00017 0.00017 2.61053 R4 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R5 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R6 4.04391 -0.00003 0.00000 0.00047 0.00047 4.04437 R7 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R8 2.02999 0.00001 0.00000 0.00002 0.00002 2.03001 R9 2.61064 0.00004 0.00000 -0.00006 -0.00006 2.61057 R10 2.03408 -0.00003 0.00000 -0.00001 -0.00001 2.03407 R11 2.61033 -0.00004 0.00000 0.00017 0.00017 2.61049 R12 2.02997 0.00001 0.00000 0.00006 0.00006 2.03003 R13 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 R14 4.04539 0.00008 0.00000 -0.00082 -0.00082 4.04456 R15 2.02996 0.00001 0.00000 0.00006 0.00006 2.03002 R16 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 A1 2.05031 -0.00005 0.00000 -0.00031 -0.00031 2.04999 A2 2.05034 -0.00005 0.00000 -0.00031 -0.00031 2.05003 A3 2.12351 0.00009 0.00000 0.00020 0.00020 2.12371 A4 2.07443 -0.00001 0.00000 0.00009 0.00009 2.07452 A5 2.08830 -0.00001 0.00000 -0.00005 -0.00005 2.08824 A6 1.80432 0.00000 0.00000 -0.00008 -0.00008 1.80424 A7 2.00180 0.00000 0.00000 0.00000 0.00000 2.00180 A8 1.59516 0.00001 0.00000 -0.00002 -0.00002 1.59514 A9 1.76336 0.00004 0.00000 0.00003 0.00003 1.76339 A10 1.76353 0.00004 0.00000 0.00006 0.00006 1.76359 A11 1.59499 0.00001 0.00000 -0.00004 -0.00004 1.59495 A12 1.80441 0.00000 0.00000 -0.00008 -0.00008 1.80433 A13 2.00178 0.00000 0.00000 0.00000 0.00000 2.00178 A14 2.08816 -0.00001 0.00000 -0.00006 -0.00006 2.08809 A15 2.07455 -0.00001 0.00000 0.00010 0.00010 2.07464 A16 2.05031 -0.00005 0.00000 -0.00032 -0.00032 2.04999 A17 2.12351 0.00009 0.00000 0.00020 0.00020 2.12371 A18 2.05033 -0.00005 0.00000 -0.00031 -0.00031 2.05003 A19 2.07468 -0.00001 0.00000 -0.00035 -0.00035 2.07434 A20 2.08831 0.00000 0.00000 0.00004 0.00004 2.08835 A21 1.80405 -0.00002 0.00000 0.00015 0.00015 1.80421 A22 2.00194 0.00000 0.00000 -0.00022 -0.00022 2.00173 A23 1.59501 -0.00001 0.00000 0.00008 0.00008 1.59509 A24 1.76299 0.00005 0.00000 0.00075 0.00075 1.76374 A25 1.80414 -0.00002 0.00000 0.00016 0.00016 1.80430 A26 2.07480 -0.00001 0.00000 -0.00034 -0.00034 2.07446 A27 2.08817 0.00000 0.00000 0.00003 0.00003 2.08820 A28 1.59484 -0.00001 0.00000 0.00007 0.00007 1.59490 A29 1.76316 0.00005 0.00000 0.00078 0.00078 1.76393 A30 2.00193 0.00000 0.00000 -0.00022 -0.00022 2.00171 D1 -2.91319 0.00000 0.00000 -0.00115 -0.00115 -2.91434 D2 -0.30209 -0.00006 0.00000 -0.00107 -0.00107 -0.30316 D3 1.63886 -0.00001 0.00000 -0.00111 -0.00111 1.63775 D4 0.60001 0.00003 0.00000 0.00020 0.00020 0.60021 D5 -3.07208 -0.00002 0.00000 0.00028 0.00028 -3.07180 D6 -1.13113 0.00003 0.00000 0.00024 0.00024 -1.13089 D7 -1.63973 0.00001 0.00000 0.00121 0.00121 -1.63852 D8 2.91268 0.00003 0.00000 0.00115 0.00115 2.91383 D9 0.30078 0.00006 0.00000 0.00230 0.00230 0.30308 D10 1.13026 -0.00003 0.00000 -0.00014 -0.00014 1.13011 D11 -0.60052 -0.00001 0.00000 -0.00020 -0.00020 -0.60072 D12 3.07077 0.00002 0.00000 0.00095 0.00095 3.07172 D13 -2.16974 -0.00001 0.00000 0.00010 0.00010 -2.16965 D14 2.09761 -0.00001 0.00000 0.00010 0.00010 2.09770 D15 0.00079 0.00000 0.00000 0.00002 0.00002 0.00081 D16 2.01671 0.00000 0.00000 0.00002 0.00002 2.01674 D17 0.00088 0.00000 0.00000 0.00002 0.00002 0.00090 D18 -2.09594 0.00000 0.00000 -0.00005 -0.00005 -2.09599 D19 0.00084 0.00000 0.00000 0.00002 0.00002 0.00086 D20 -2.01499 -0.00001 0.00000 0.00002 0.00002 -2.01497 D21 2.17137 0.00000 0.00000 -0.00006 -0.00006 2.17132 D22 -1.63960 0.00001 0.00000 0.00109 0.00109 -1.63851 D23 1.13039 -0.00002 0.00000 -0.00026 -0.00026 1.13013 D24 0.30155 0.00006 0.00000 0.00107 0.00107 0.30263 D25 3.07154 0.00002 0.00000 -0.00027 -0.00027 3.07127 D26 2.91255 0.00001 0.00000 0.00115 0.00115 2.91370 D27 -0.60065 -0.00003 0.00000 -0.00020 -0.00020 -0.60085 D28 0.59989 0.00001 0.00000 0.00020 0.00020 0.60009 D29 -3.07130 -0.00002 0.00000 -0.00094 -0.00094 -3.07225 D30 -1.13100 0.00003 0.00000 0.00012 0.00012 -1.13088 D31 -2.91331 -0.00003 0.00000 -0.00115 -0.00115 -2.91446 D32 -0.30132 -0.00006 0.00000 -0.00230 -0.00230 -0.30361 D33 1.63899 0.00000 0.00000 -0.00123 -0.00123 1.63776 D34 0.00079 0.00000 0.00000 0.00002 0.00002 0.00081 D35 2.09778 -0.00001 0.00000 -0.00028 -0.00028 2.09749 D36 -2.16950 -0.00001 0.00000 -0.00040 -0.00040 -2.16990 D37 -2.09612 0.00001 0.00000 0.00033 0.00033 -2.09578 D38 0.00087 0.00000 0.00000 0.00003 0.00003 0.00090 D39 2.01678 0.00000 0.00000 -0.00009 -0.00009 2.01669 D40 2.17113 0.00001 0.00000 0.00045 0.00045 2.17157 D41 -2.01507 0.00000 0.00000 0.00014 0.00014 -2.01493 D42 0.00084 0.00000 0.00000 0.00002 0.00002 0.00086 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001571 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-3.332574D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3813 1.3161 1.5089 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R6 R(3,6) 2.1399 1.5528 3.2259 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R9 R(6,9) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3813 1.3161 1.5089 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1407 3.2259 1.5528 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4739 115.5028 119.6792 -DE/DX = 0.0 ! ! A2 A(2,1,14) 117.4758 119.6793 115.5029 -DE/DX = 0.0 ! ! A3 A(3,1,14) 121.668 124.8099 124.8099 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 118.8561 112.8467 121.8227 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.6506 112.7398 121.8691 -DE/DX = 0.0 ! ! A6 A(1,3,6) 103.38 100.0 64.1165 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.6946 107.7136 116.308 -DE/DX = 0.0 ! ! A8 A(4,3,6) 91.3959 112.316 108.8215 -DE/DX = 0.0 ! ! A9 A(5,3,6) 101.0331 111.2 98.0774 -DE/DX = 0.0 ! ! A10 A(3,6,7) 101.0428 111.2 98.0769 -DE/DX = 0.0 ! ! A11 A(3,6,8) 91.3862 112.3159 108.8222 -DE/DX = 0.0 ! ! A12 A(3,6,9) 103.385 100.0 64.1164 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.6935 107.7135 116.308 -DE/DX = 0.0 ! ! A14 A(7,6,9) 119.6425 112.74 121.869 -DE/DX = 0.0 ! ! A15 A(8,6,9) 118.8628 112.8466 121.8227 -DE/DX = 0.0 ! ! A16 A(6,9,10) 117.4742 115.5029 119.6793 -DE/DX = 0.0 ! ! A17 A(6,9,11) 121.6681 124.8099 124.8099 -DE/DX = 0.0001 ! ! A18 A(10,9,11) 117.4754 119.6792 115.5028 -DE/DX = 0.0 ! ! A19 A(9,11,12) 118.8705 121.8227 112.8467 -DE/DX = 0.0 ! ! A20 A(9,11,13) 119.6516 121.8691 112.7398 -DE/DX = 0.0 ! ! A21 A(9,11,14) 103.3647 64.1165 100.0 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.703 116.308 107.7136 -DE/DX = 0.0 ! ! A23 A(12,11,14) 91.3872 108.8215 112.316 -DE/DX = 0.0 ! ! A24 A(13,11,14) 101.0117 98.0774 111.2 -DE/DX = 0.0001 ! ! A25 A(1,14,11) 103.3697 64.1164 100.0 -DE/DX = 0.0 ! ! A26 A(1,14,15) 118.8771 121.8227 112.8466 -DE/DX = 0.0 ! ! A27 A(1,14,16) 119.6435 121.869 112.74 -DE/DX = 0.0 ! ! A28 A(11,14,15) 91.3775 108.8222 112.3159 -DE/DX = 0.0 ! ! A29 A(11,14,16) 101.0214 98.0769 111.2 -DE/DX = 0.0001 ! ! A30 A(15,14,16) 114.7019 116.308 107.7135 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -166.9133 -176.1813 -180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -17.3087 -53.8663 -0.1823 -DE/DX = -0.0001 ! ! D3 D(2,1,3,6) 93.8996 64.3014 83.0549 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) 34.378 4.8532 1.0745 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) -176.0174 127.1681 -179.1078 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) -64.8092 -114.6641 -95.8706 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -93.9495 -83.0546 -64.3019 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 166.8843 179.9995 176.1808 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 17.2337 0.182 53.8659 -DE/DX = 0.0001 ! ! D10 D(3,1,14,11) 64.7588 95.8707 114.6637 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -34.4073 -1.0752 -4.8535 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 175.942 179.1073 -127.1685 -DE/DX = 0.0 ! ! D13 D(1,3,6,7) -124.3172 -119.301 -121.5923 -DE/DX = 0.0 ! ! D14 D(1,3,6,8) 120.184 119.904 116.9883 -DE/DX = 0.0 ! ! D15 D(1,3,6,9) 0.0453 0.0 0.0 -DE/DX = 0.0 ! ! D16 D(4,3,6,7) 115.5491 120.795 121.4192 -DE/DX = 0.0 ! ! D17 D(4,3,6,8) 0.0503 -0.0001 -0.0002 -DE/DX = 0.0 ! ! D18 D(4,3,6,9) -120.0884 -119.9041 -116.9884 -DE/DX = 0.0 ! ! D19 D(5,3,6,7) 0.0481 -0.0002 -0.0002 -DE/DX = 0.0 ! ! D20 D(5,3,6,8) -115.4507 -120.7953 -121.4195 -DE/DX = 0.0 ! ! D21 D(5,3,6,9) 124.4106 119.3007 121.5922 -DE/DX = 0.0 ! ! D22 D(3,6,9,10) -93.9423 -64.3019 -83.0546 -DE/DX = 0.0 ! ! D23 D(3,6,9,11) 64.7664 114.6637 95.8707 -DE/DX = 0.0 ! ! D24 D(7,6,9,10) 17.2777 53.8659 0.182 -DE/DX = 0.0001 ! ! D25 D(7,6,9,11) 175.9864 -127.1685 179.1073 -DE/DX = 0.0 ! ! D26 D(8,6,9,10) 166.8768 176.1808 179.9995 -DE/DX = 0.0 ! ! D27 D(8,6,9,11) -34.4145 -4.8535 -1.0752 -DE/DX = 0.0 ! ! D28 D(6,9,11,12) 34.3712 1.0745 4.8532 -DE/DX = 0.0 ! ! D29 D(6,9,11,13) -175.9727 -179.1078 127.1681 -DE/DX = 0.0 ! ! D30 D(6,9,11,14) -64.8013 -95.8706 -114.6641 -DE/DX = 0.0 ! ! D31 D(10,9,11,12) -166.9203 -180.0 -176.1813 -DE/DX = 0.0 ! ! D32 D(10,9,11,13) -17.2642 -0.1823 -53.8663 -DE/DX = -0.0001 ! ! D33 D(10,9,11,14) 93.9072 83.0549 64.3014 -DE/DX = 0.0 ! ! D34 D(9,11,14,1) 0.0451 0.0 0.0 -DE/DX = 0.0 ! ! D35 D(9,11,14,15) 120.1938 116.9883 119.904 -DE/DX = 0.0 ! ! D36 D(9,11,14,16) -124.3034 -121.5923 -119.301 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -120.0986 -116.9884 -119.9041 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 0.0501 -0.0002 -0.0001 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 115.5529 121.4192 120.795 -DE/DX = 0.0 ! ! D40 D(13,11,14,1) 124.3964 121.5922 119.3007 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -115.455 -121.4195 -120.7953 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 0.0479 -0.0002 -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573263 0.946548 -1.769962 2 1 0 0.053183 0.809563 -2.634494 3 6 0 -0.659874 -0.100774 -0.873257 4 1 0 -1.429679 -0.079712 -0.124305 5 1 0 -0.354161 -1.085094 -1.174881 6 6 0 0.839692 0.366414 0.580152 7 1 0 1.434065 -0.527747 0.557195 8 1 0 0.106566 0.397943 1.364688 9 6 0 1.373705 1.553882 0.118347 10 1 0 2.250119 1.495518 -0.503833 11 6 0 0.621152 2.710329 0.052353 12 1 0 -0.125995 2.886531 0.803792 13 1 0 1.049006 3.599133 -0.372238 14 6 0 -0.877920 2.242833 -1.402620 15 1 0 -1.661399 2.408620 -0.686658 16 1 0 -0.736907 3.041488 -2.106596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076389 0.000000 3 C 1.381472 2.106922 0.000000 4 H 2.120105 3.048071 1.074231 0.000000 5 H 2.128308 2.426134 1.073929 1.808657 0.000000 6 C 2.802861 3.339001 2.139944 2.417712 2.571440 7 H 3.408602 3.725871 2.571591 2.977617 2.551172 8 H 3.254100 4.020664 2.417549 2.192100 2.976757 9 C 2.779433 3.142598 2.802964 3.253686 3.409129 10 H 3.142599 3.136363 3.339563 4.020734 3.727216 11 C 2.803280 3.339857 3.224915 3.467196 4.106407 12 H 3.253888 4.020908 3.467205 3.370394 4.443086 13 H 3.409046 3.727085 4.106167 4.442888 4.955311 14 C 1.381344 2.106829 2.412522 2.707904 3.376580 15 H 2.120199 3.048088 2.708307 2.561588 3.762084 16 H 2.128115 2.425779 3.376517 3.761821 4.247737 6 7 8 9 10 6 C 0.000000 7 H 1.073932 0.000000 8 H 1.074227 1.808645 0.000000 9 C 1.381490 2.128241 2.120190 0.000000 10 H 2.106942 2.425969 3.048091 1.076390 0.000000 11 C 2.412523 3.376511 2.708164 1.381326 2.106808 12 H 2.708053 3.761900 2.561594 2.120115 3.048067 13 H 3.376586 4.247736 3.762011 2.128181 2.425940 14 C 3.225294 4.106368 3.468548 2.803178 3.339299 15 H 3.468554 4.444245 3.372913 3.254299 4.020839 16 H 4.106130 4.954628 4.444051 3.408522 3.725747 11 12 13 14 15 11 C 0.000000 12 H 1.074214 0.000000 13 H 1.073923 1.808722 0.000000 14 C 2.140727 2.418262 2.571824 0.000000 15 H 2.418099 2.192556 2.976991 1.074210 0.000000 16 H 2.571974 2.977849 2.551167 1.073926 1.808710 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 1.389716 -0.000575 0.414102 2 1 0 1.568180 -0.000969 1.475594 3 6 0 1.069507 -1.206564 -0.178790 4 1 0 1.095287 -1.280573 -1.250158 5 1 0 1.274964 -2.124476 0.339428 6 6 0 -1.070437 -1.205992 -0.178054 7 1 0 -1.276207 -2.123330 0.341062 8 1 0 -1.096813 -1.280928 -1.249339 9 6 0 -1.389717 0.000627 0.414101 10 1 0 -1.568183 0.001033 1.475592 11 6 0 -1.069898 1.206531 -0.178835 12 1 0 -1.095515 1.280665 -1.250181 13 1 0 -1.274961 2.124405 0.339592 14 6 0 1.070829 1.205958 -0.178098 15 1 0 1.097041 1.281014 -1.249362 16 1 0 1.276205 2.123260 0.341221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353430 3.7581739 2.3802163 ********************************************************************** 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 -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03910 -0.94463 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72505 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54063 -0.52300 -0.50442 -0.48509 Alpha occ. eigenvalues -- -0.47672 -0.31333 -0.29214 Alpha virt. eigenvalues -- 0.14573 0.17059 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34064 0.35699 0.37647 0.38689 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48116 0.53557 Alpha virt. eigenvalues -- 0.59319 0.63300 0.84114 0.87171 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98627 1.00484 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09460 1.12963 1.16196 1.18649 Alpha virt. eigenvalues -- 1.25687 1.25812 1.31750 1.32588 1.32657 Alpha virt. eigenvalues -- 1.36842 1.37300 1.37380 1.40840 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46720 1.47406 1.61227 1.78582 Alpha virt. eigenvalues -- 1.84897 1.86644 1.97376 2.11121 2.63431 Alpha virt. eigenvalues -- 2.69601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282054 0.407760 0.439025 -0.054311 -0.044212 -0.032998 2 H 0.407760 0.469523 -0.043395 0.002369 -0.002361 0.000470 3 C 0.439025 -0.043395 5.342128 0.395224 0.392442 0.081419 4 H -0.054311 0.002369 0.395224 0.477373 -0.023466 -0.016294 5 H -0.044212 -0.002361 0.392442 -0.023466 0.468334 -0.009525 6 C -0.032998 0.000470 0.081419 -0.016294 -0.009525 5.342160 7 H 0.000419 -0.000007 -0.009516 0.000227 -0.000080 0.392445 8 H -0.000075 -0.000006 -0.016293 -0.001576 0.000226 0.395219 9 C -0.086025 -0.000298 -0.032995 -0.000075 0.000419 0.439030 10 H -0.000298 0.000041 0.000472 -0.000006 -0.000007 -0.043391 11 C -0.032946 0.000473 -0.020034 0.000333 0.000121 -0.105892 12 H -0.000079 -0.000006 0.000332 -0.000069 -0.000004 0.000919 13 H 0.000418 -0.000007 0.000121 -0.000004 -0.000001 0.003247 14 C 0.439442 -0.043392 -0.105892 0.000922 0.003247 -0.020032 15 H -0.054285 0.002368 0.000916 0.001742 -0.000029 0.000330 16 H -0.044249 -0.002364 0.003248 -0.000029 -0.000059 0.000121 7 8 9 10 11 12 1 C 0.000419 -0.000075 -0.086025 -0.000298 -0.032946 -0.000079 2 H -0.000007 -0.000006 -0.000298 0.000041 0.000473 -0.000006 3 C -0.009516 -0.016293 -0.032995 0.000472 -0.020034 0.000332 4 H 0.000227 -0.001576 -0.000075 -0.000006 0.000333 -0.000069 5 H -0.000080 0.000226 0.000419 -0.000007 0.000121 -0.000004 6 C 0.392445 0.395219 0.439030 -0.043391 -0.105892 0.000919 7 H 0.468360 -0.023469 -0.044227 -0.002363 0.003248 -0.000029 8 H -0.023469 0.477340 -0.054291 0.002368 0.000919 0.001742 9 C -0.044227 -0.054291 5.282054 0.407761 0.439438 -0.054305 10 H -0.002363 0.002368 0.407761 0.469523 -0.043396 0.002369 11 C 0.003248 0.000919 0.439438 -0.043396 5.342000 0.395246 12 H -0.000029 0.001742 -0.054305 0.002369 0.395246 0.477314 13 H -0.000059 -0.000029 -0.044234 -0.002363 0.392455 -0.023467 14 C 0.000121 0.000332 -0.032950 0.000470 0.080909 -0.016246 15 H -0.000004 -0.000069 -0.000079 -0.000006 -0.016244 -0.001572 16 H -0.000001 -0.000004 0.000419 -0.000007 -0.009481 0.000226 13 14 15 16 1 C 0.000418 0.439442 -0.054285 -0.044249 2 H -0.000007 -0.043392 0.002368 -0.002364 3 C 0.000121 -0.105892 0.000916 0.003248 4 H -0.000004 0.000922 0.001742 -0.000029 5 H -0.000001 0.003247 -0.000029 -0.000059 6 C 0.003247 -0.020032 0.000330 0.000121 7 H -0.000059 0.000121 -0.000004 -0.000001 8 H -0.000029 0.000332 -0.000069 -0.000004 9 C -0.044234 -0.032950 -0.000079 0.000419 10 H -0.002363 0.000470 -0.000006 -0.000007 11 C 0.392455 0.080909 -0.016244 -0.009481 12 H -0.023467 -0.016246 -0.001572 0.000226 13 H 0.468315 -0.009490 0.000225 -0.000080 14 C -0.009490 5.342032 0.395241 0.392459 15 H 0.000225 0.395241 0.477280 -0.023470 16 H -0.000080 0.392459 -0.023470 0.468342 Mulliken charges: 1 1 C -0.219640 2 H 0.208833 3 C -0.427202 4 H 0.217640 5 H 0.214955 6 C -0.427227 7 H 0.214933 8 H 0.217666 9 C -0.219641 10 H 0.208833 11 C -0.427149 12 H 0.217631 13 H 0.214953 14 C -0.427173 15 H 0.217657 16 H 0.214931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010808 3 C 0.005393 6 C 0.005373 9 C -0.010808 11 C 0.005435 14 C 0.005415 Electronic spatial extent (au): = 587.8013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.1579 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8228 YY= -35.7164 ZZ= -36.1393 XY= 0.0023 XZ= 0.0000 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9300 YY= 3.1764 ZZ= 2.7536 XY= 0.0023 XZ= 0.0000 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0034 ZZZ= -1.4135 XYY= 0.0000 XXY= -0.0040 XXZ= 2.2583 XZZ= 0.0000 YZZ= 0.0020 YYZ= 1.4218 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2088 YYYY= -307.7269 ZZZZ= -89.1440 XXXY= 0.0167 XXXZ= 0.0000 YYYX= -0.0028 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= -0.0016 XXYY= -116.5105 XXZZ= -75.9833 YYZZ= -68.2213 XXYZ= -0.0022 YYXZ= 0.0000 ZZXY= 0.0063 N-N= 2.288308464547D+02 E-N=-9.960078206470D+02 KE= 2.312136559719D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RHF|3-21G|C6H10|ETZ13|19-Jan-2016|0 ||# opt=(qst2,noeigen) freq hf/3-21g geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-0.5732626049,0.946547925,-1.7699 619038|H,0.0531830545,0.8095634874,-2.6344938099|C,-0.6598739048,-0.10 07739203,-0.873256864|H,-1.429678718,-0.0797124059,-0.1243054228|H,-0. 354161181,-1.0850943782,-1.1748814922|C,0.8396915958,0.3664142276,0.58 01524559|H,1.4340646884,-0.5277468463,0.5571951712|H,0.1065660444,0.39 79425036,1.3646878349|C,1.373705112,1.553882433,0.1183465594|H,2.25011 8516,1.4955180859,-0.503833097|C,0.6211516597,2.7103290565,0.052352682 6|H,-0.1259948241,2.8865309282,0.8037916087|H,1.049005861,3.5991334427 ,-0.3722384139|C,-0.8779196115,2.2428333535,-1.4026200554|H,-1.6613988 531,2.4086199547,-0.6866577207|H,-0.7369069345,3.0414876425,-2.1065964 43||Version=EM64W-G09RevD.01|State=1-A|HF=-231.602802|RMSD=9.135e-009| RMSF=7.153e-005|Dipole=-0.0439716,0.0057526,0.0434872|Quadrupole=-1.11 8201,2.0362428,-0.9180419,-1.0153142,-3.0664147,-1.0243596|PG=C01 [X(C 6H10)]||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 14:29:04 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5732626049,0.946547925,-1.7699619038 H,0,0.0531830545,0.8095634874,-2.6344938099 C,0,-0.6598739048,-0.1007739203,-0.873256864 H,0,-1.429678718,-0.0797124059,-0.1243054228 H,0,-0.354161181,-1.0850943782,-1.1748814922 C,0,0.8396915958,0.3664142276,0.5801524559 H,0,1.4340646884,-0.5277468463,0.5571951712 H,0,0.1065660444,0.3979425036,1.3646878349 C,0,1.373705112,1.553882433,0.1183465594 H,0,2.250118516,1.4955180859,-0.503833097 C,0,0.6211516597,2.7103290565,0.0523526826 H,0,-0.1259948241,2.8865309282,0.8037916087 H,0,1.049005861,3.5991334427,-0.3722384139 C,0,-0.8779196115,2.2428333535,-1.4026200554 H,0,-1.6613988531,2.4086199547,-0.6866577207 H,0,-0.7369069345,3.0414876425,-2.106596443 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0764 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3815 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3813 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(3,6) 2.1399 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0764 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3813 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.1407 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4739 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 117.4758 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 121.668 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8561 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.6506 calculate D2E/DX2 analytically ! ! A6 A(1,3,6) 103.38 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 114.6946 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 91.3959 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 101.0331 calculate D2E/DX2 analytically ! ! A10 A(3,6,7) 101.0428 calculate D2E/DX2 analytically ! ! A11 A(3,6,8) 91.3862 calculate D2E/DX2 analytically ! ! A12 A(3,6,9) 103.385 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 114.6935 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 119.6425 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 118.8628 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 117.4742 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 121.6681 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.4754 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 118.8705 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 119.6516 calculate D2E/DX2 analytically ! ! A21 A(9,11,14) 103.3647 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.703 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 91.3872 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 101.0117 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 103.3697 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 118.8771 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 119.6435 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 91.3775 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 101.0214 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.7019 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -166.9133 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -17.3087 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) 93.8996 calculate D2E/DX2 analytically ! ! D4 D(14,1,3,4) 34.378 calculate D2E/DX2 analytically ! ! D5 D(14,1,3,5) -176.0174 calculate D2E/DX2 analytically ! ! D6 D(14,1,3,6) -64.8092 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -93.9495 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 166.8843 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 17.2337 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 64.7588 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -34.4073 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 175.942 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,7) -124.3172 calculate D2E/DX2 analytically ! ! D14 D(1,3,6,8) 120.184 calculate D2E/DX2 analytically ! ! D15 D(1,3,6,9) 0.0453 calculate D2E/DX2 analytically ! ! D16 D(4,3,6,7) 115.5491 calculate D2E/DX2 analytically ! ! D17 D(4,3,6,8) 0.0503 calculate D2E/DX2 analytically ! ! D18 D(4,3,6,9) -120.0884 calculate D2E/DX2 analytically ! ! D19 D(5,3,6,7) 0.0481 calculate D2E/DX2 analytically ! ! D20 D(5,3,6,8) -115.4507 calculate D2E/DX2 analytically ! ! D21 D(5,3,6,9) 124.4106 calculate D2E/DX2 analytically ! ! D22 D(3,6,9,10) -93.9423 calculate D2E/DX2 analytically ! ! D23 D(3,6,9,11) 64.7664 calculate D2E/DX2 analytically ! ! D24 D(7,6,9,10) 17.2777 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,11) 175.9864 calculate D2E/DX2 analytically ! ! D26 D(8,6,9,10) 166.8768 calculate D2E/DX2 analytically ! ! D27 D(8,6,9,11) -34.4145 calculate D2E/DX2 analytically ! ! D28 D(6,9,11,12) 34.3712 calculate D2E/DX2 analytically ! ! D29 D(6,9,11,13) -175.9727 calculate D2E/DX2 analytically ! ! D30 D(6,9,11,14) -64.8013 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,12) -166.9203 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,13) -17.2642 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,14) 93.9072 calculate D2E/DX2 analytically ! ! D34 D(9,11,14,1) 0.0451 calculate D2E/DX2 analytically ! ! D35 D(9,11,14,15) 120.1938 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,16) -124.3034 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,1) -120.0986 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 0.0501 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 115.5529 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,1) 124.3964 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -115.455 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 0.0479 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573263 0.946548 -1.769962 2 1 0 0.053183 0.809563 -2.634494 3 6 0 -0.659874 -0.100774 -0.873257 4 1 0 -1.429679 -0.079712 -0.124305 5 1 0 -0.354161 -1.085094 -1.174881 6 6 0 0.839692 0.366414 0.580152 7 1 0 1.434065 -0.527747 0.557195 8 1 0 0.106566 0.397943 1.364688 9 6 0 1.373705 1.553882 0.118347 10 1 0 2.250119 1.495518 -0.503833 11 6 0 0.621152 2.710329 0.052353 12 1 0 -0.125995 2.886531 0.803792 13 1 0 1.049006 3.599133 -0.372238 14 6 0 -0.877920 2.242833 -1.402620 15 1 0 -1.661399 2.408620 -0.686658 16 1 0 -0.736907 3.041488 -2.106596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076389 0.000000 3 C 1.381472 2.106922 0.000000 4 H 2.120105 3.048071 1.074231 0.000000 5 H 2.128308 2.426134 1.073929 1.808657 0.000000 6 C 2.802861 3.339001 2.139944 2.417712 2.571440 7 H 3.408602 3.725871 2.571591 2.977617 2.551172 8 H 3.254100 4.020664 2.417549 2.192100 2.976757 9 C 2.779433 3.142598 2.802964 3.253686 3.409129 10 H 3.142599 3.136363 3.339563 4.020734 3.727216 11 C 2.803280 3.339857 3.224915 3.467196 4.106407 12 H 3.253888 4.020908 3.467205 3.370394 4.443086 13 H 3.409046 3.727085 4.106167 4.442888 4.955311 14 C 1.381344 2.106829 2.412522 2.707904 3.376580 15 H 2.120199 3.048088 2.708307 2.561588 3.762084 16 H 2.128115 2.425779 3.376517 3.761821 4.247737 6 7 8 9 10 6 C 0.000000 7 H 1.073932 0.000000 8 H 1.074227 1.808645 0.000000 9 C 1.381490 2.128241 2.120190 0.000000 10 H 2.106942 2.425969 3.048091 1.076390 0.000000 11 C 2.412523 3.376511 2.708164 1.381326 2.106808 12 H 2.708053 3.761900 2.561594 2.120115 3.048067 13 H 3.376586 4.247736 3.762011 2.128181 2.425940 14 C 3.225294 4.106368 3.468548 2.803178 3.339299 15 H 3.468554 4.444245 3.372913 3.254299 4.020839 16 H 4.106130 4.954628 4.444051 3.408522 3.725747 11 12 13 14 15 11 C 0.000000 12 H 1.074214 0.000000 13 H 1.073923 1.808722 0.000000 14 C 2.140727 2.418262 2.571824 0.000000 15 H 2.418099 2.192556 2.976991 1.074210 0.000000 16 H 2.571974 2.977849 2.551167 1.073926 1.808710 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 1.389716 -0.000575 0.414102 2 1 0 1.568180 -0.000969 1.475594 3 6 0 1.069507 -1.206564 -0.178790 4 1 0 1.095287 -1.280573 -1.250158 5 1 0 1.274964 -2.124476 0.339428 6 6 0 -1.070437 -1.205992 -0.178054 7 1 0 -1.276207 -2.123330 0.341062 8 1 0 -1.096813 -1.280928 -1.249339 9 6 0 -1.389717 0.000627 0.414101 10 1 0 -1.568183 0.001033 1.475592 11 6 0 -1.069898 1.206531 -0.178835 12 1 0 -1.095515 1.280665 -1.250181 13 1 0 -1.274961 2.124405 0.339592 14 6 0 1.070829 1.205958 -0.178098 15 1 0 1.097041 1.281014 -1.249362 16 1 0 1.276205 2.123260 0.341221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353430 3.7581739 2.3802163 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 228.8308464547 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\qst2boat2.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) = -231.602801974 A.U. after 1 cycles NFock= 1 Conv=0.72D-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 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.28D-03 6.15D-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= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.80D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.36D-11 2.64D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.09D-12 5.74D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.20D-13 1.83D-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= 1.64D+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= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-03 2.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-07 1.39D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-09 8.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-12 4.61D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-14 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 62.78 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 -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03910 -0.94463 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72505 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54063 -0.52300 -0.50442 -0.48509 Alpha occ. eigenvalues -- -0.47672 -0.31333 -0.29214 Alpha virt. eigenvalues -- 0.14573 0.17059 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34064 0.35699 0.37647 0.38689 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48116 0.53557 Alpha virt. eigenvalues -- 0.59319 0.63300 0.84114 0.87171 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98627 1.00484 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09460 1.12963 1.16196 1.18649 Alpha virt. eigenvalues -- 1.25687 1.25812 1.31750 1.32588 1.32657 Alpha virt. eigenvalues -- 1.36842 1.37300 1.37380 1.40840 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46720 1.47406 1.61227 1.78582 Alpha virt. eigenvalues -- 1.84897 1.86644 1.97376 2.11121 2.63431 Alpha virt. eigenvalues -- 2.69601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282054 0.407760 0.439025 -0.054311 -0.044212 -0.032998 2 H 0.407760 0.469523 -0.043395 0.002369 -0.002361 0.000470 3 C 0.439025 -0.043395 5.342128 0.395224 0.392442 0.081419 4 H -0.054311 0.002369 0.395224 0.477373 -0.023466 -0.016294 5 H -0.044212 -0.002361 0.392442 -0.023466 0.468334 -0.009525 6 C -0.032998 0.000470 0.081419 -0.016294 -0.009525 5.342160 7 H 0.000419 -0.000007 -0.009516 0.000227 -0.000080 0.392445 8 H -0.000075 -0.000006 -0.016293 -0.001576 0.000226 0.395219 9 C -0.086025 -0.000298 -0.032995 -0.000075 0.000419 0.439030 10 H -0.000298 0.000041 0.000472 -0.000006 -0.000007 -0.043391 11 C -0.032946 0.000473 -0.020034 0.000333 0.000121 -0.105892 12 H -0.000079 -0.000006 0.000332 -0.000069 -0.000004 0.000919 13 H 0.000418 -0.000007 0.000121 -0.000004 -0.000001 0.003247 14 C 0.439442 -0.043392 -0.105892 0.000922 0.003247 -0.020032 15 H -0.054285 0.002368 0.000916 0.001742 -0.000029 0.000330 16 H -0.044249 -0.002364 0.003248 -0.000029 -0.000059 0.000121 7 8 9 10 11 12 1 C 0.000419 -0.000075 -0.086025 -0.000298 -0.032946 -0.000079 2 H -0.000007 -0.000006 -0.000298 0.000041 0.000473 -0.000006 3 C -0.009516 -0.016293 -0.032995 0.000472 -0.020034 0.000332 4 H 0.000227 -0.001576 -0.000075 -0.000006 0.000333 -0.000069 5 H -0.000080 0.000226 0.000419 -0.000007 0.000121 -0.000004 6 C 0.392445 0.395219 0.439030 -0.043391 -0.105892 0.000919 7 H 0.468360 -0.023469 -0.044227 -0.002363 0.003248 -0.000029 8 H -0.023469 0.477340 -0.054291 0.002368 0.000919 0.001742 9 C -0.044227 -0.054291 5.282054 0.407761 0.439438 -0.054305 10 H -0.002363 0.002368 0.407761 0.469523 -0.043396 0.002369 11 C 0.003248 0.000919 0.439438 -0.043396 5.342000 0.395246 12 H -0.000029 0.001742 -0.054305 0.002369 0.395246 0.477314 13 H -0.000059 -0.000029 -0.044234 -0.002363 0.392455 -0.023467 14 C 0.000121 0.000332 -0.032950 0.000470 0.080909 -0.016246 15 H -0.000004 -0.000069 -0.000079 -0.000006 -0.016244 -0.001572 16 H -0.000001 -0.000004 0.000419 -0.000007 -0.009481 0.000226 13 14 15 16 1 C 0.000418 0.439442 -0.054285 -0.044249 2 H -0.000007 -0.043392 0.002368 -0.002364 3 C 0.000121 -0.105892 0.000916 0.003248 4 H -0.000004 0.000922 0.001742 -0.000029 5 H -0.000001 0.003247 -0.000029 -0.000059 6 C 0.003247 -0.020032 0.000330 0.000121 7 H -0.000059 0.000121 -0.000004 -0.000001 8 H -0.000029 0.000332 -0.000069 -0.000004 9 C -0.044234 -0.032950 -0.000079 0.000419 10 H -0.002363 0.000470 -0.000006 -0.000007 11 C 0.392455 0.080909 -0.016244 -0.009481 12 H -0.023467 -0.016246 -0.001572 0.000226 13 H 0.468315 -0.009490 0.000225 -0.000080 14 C -0.009490 5.342032 0.395241 0.392459 15 H 0.000225 0.395241 0.477280 -0.023470 16 H -0.000080 0.392459 -0.023470 0.468342 Mulliken charges: 1 1 C -0.219640 2 H 0.208833 3 C -0.427202 4 H 0.217640 5 H 0.214955 6 C -0.427227 7 H 0.214933 8 H 0.217666 9 C -0.219641 10 H 0.208833 11 C -0.427149 12 H 0.217631 13 H 0.214953 14 C -0.427173 15 H 0.217657 16 H 0.214931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010808 3 C 0.005393 6 C 0.005373 9 C -0.010808 11 C 0.005435 14 C 0.005415 APT charges: 1 1 C -0.168521 2 H 0.022932 3 C 0.064319 4 H 0.003678 5 H 0.004858 6 C 0.064189 7 H 0.004817 8 H 0.003711 9 C -0.168521 10 H 0.022932 11 C 0.064118 12 H 0.003772 13 H 0.004982 14 C 0.063988 15 H 0.003805 16 H 0.004942 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.145590 3 C 0.072855 6 C 0.072717 9 C -0.145590 11 C 0.072872 14 C 0.072734 Electronic spatial extent (au): = 587.8013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.1579 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8228 YY= -35.7164 ZZ= -36.1393 XY= 0.0023 XZ= 0.0000 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9300 YY= 3.1764 ZZ= 2.7536 XY= 0.0023 XZ= 0.0000 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0034 ZZZ= -1.4135 XYY= 0.0000 XXY= -0.0040 XXZ= 2.2583 XZZ= 0.0000 YZZ= 0.0020 YYZ= 1.4218 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2088 YYYY= -307.7269 ZZZZ= -89.1440 XXXY= 0.0167 XXXZ= 0.0000 YYYX= -0.0028 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= -0.0016 XXYY= -116.5105 XXZZ= -75.9833 YYZZ= -68.2213 XXYZ= -0.0022 YYXZ= 0.0000 ZZXY= 0.0063 N-N= 2.288308464547D+02 E-N=-9.960078206058D+02 KE= 2.312136559548D+02 Exact polarizability: 63.760 0.006 74.243 0.000 -0.009 50.331 Approx polarizability: 59.548 0.007 74.166 0.000 -0.014 47.590 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 --- -839.9607 -4.6267 0.0006 0.0007 0.0008 2.6558 Low frequencies --- 3.2307 155.1763 382.0406 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2296354 1.1497268 0.3263114 Diagonal vibrational hyperpolarizability: 0.0003685 -0.0981425 0.5473563 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 -- -839.9607 155.1761 382.0406 Red. masses -- 8.4427 2.2251 5.3996 Frc consts -- 3.5095 0.0316 0.4643 IR Inten -- 1.5828 0.0000 0.0608 Raman Activ -- 27.0469 0.1949 42.3946 Depolar (P) -- 0.7500 0.7500 0.1871 Depolar (U) -- 0.8571 0.8571 0.3152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 2 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 3 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.29 0.01 0.00 4 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 5 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 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 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 9 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 10 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 11 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.29 -0.01 0.00 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 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 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 -- 395.1897 441.8981 459.3548 Red. masses -- 4.5455 2.1409 2.1539 Frc consts -- 0.4183 0.2463 0.2678 IR Inten -- 0.0001 12.1233 0.0038 Raman Activ -- 21.1175 18.2249 1.8056 Depolar (P) -- 0.7500 0.7500 0.1144 Depolar (U) -- 0.8571 0.8571 0.2053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 2 1 0.00 -0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 3 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 4 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 5 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 0.03 0.02 0.14 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 0.14 8 1 0.22 0.16 0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 9 6 0.00 0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 10 1 0.00 0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 11 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 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 0.14 14 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 15 1 -0.22 -0.17 0.04 -0.24 0.06 0.09 -0.18 0.20 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 -- 459.8894 494.2596 858.6009 Red. masses -- 1.7179 1.8141 1.4367 Frc consts -- 0.2141 0.2611 0.6240 IR Inten -- 2.8208 0.0416 0.1298 Raman Activ -- 0.6270 8.2045 5.1509 Depolar (P) -- 0.7500 0.1975 0.7311 Depolar (U) -- 0.8571 0.3298 0.8447 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.12 0.10 0.00 0.08 0.13 0.00 0.00 2 1 0.13 0.00 0.10 0.31 0.00 0.04 -0.23 0.00 0.07 3 6 -0.01 0.09 -0.03 -0.05 0.09 -0.02 0.00 0.04 -0.01 4 1 -0.09 0.36 -0.05 -0.12 0.32 -0.04 0.21 -0.08 0.00 5 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 -0.38 0.03 0.12 6 6 -0.01 -0.09 0.03 0.05 0.09 -0.02 0.00 0.04 -0.01 7 1 0.03 0.04 0.28 -0.01 -0.03 -0.25 0.38 0.03 0.12 8 1 -0.09 -0.36 0.05 0.12 0.32 -0.04 -0.21 -0.08 0.00 9 6 0.03 0.00 -0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 10 1 0.13 0.00 -0.10 -0.31 0.00 0.04 0.23 0.00 0.07 11 6 -0.01 0.09 0.03 0.05 -0.09 -0.02 0.00 -0.03 -0.01 12 1 -0.09 0.36 0.05 0.12 -0.32 -0.04 -0.22 0.08 -0.01 13 1 0.03 -0.04 0.28 -0.01 0.03 -0.25 0.38 -0.03 0.13 14 6 -0.01 -0.09 -0.03 -0.05 -0.09 -0.02 0.00 -0.03 -0.02 15 1 -0.09 -0.36 -0.05 -0.12 -0.32 -0.04 0.22 0.08 -0.01 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 -- 865.1406 872.2413 886.2556 Red. masses -- 1.2610 1.4577 1.0875 Frc consts -- 0.5561 0.6534 0.5033 IR Inten -- 15.5363 71.5115 7.6106 Raman Activ -- 1.1163 6.2499 0.6506 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 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 1 0.37 -0.12 -0.03 0.13 -0.02 -0.02 -0.18 0.18 0.01 5 1 0.28 0.06 0.05 -0.38 -0.01 0.04 0.37 -0.07 -0.20 6 6 -0.04 -0.03 -0.04 -0.03 -0.03 0.02 0.01 -0.02 0.03 7 1 -0.28 0.06 0.05 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 8 1 -0.38 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.01 9 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 10 1 0.01 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 11 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 12 1 0.37 -0.12 0.03 0.13 -0.02 0.02 -0.18 0.18 -0.01 13 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 14 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 15 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.01 16 1 -0.29 0.06 -0.05 -0.38 0.01 0.04 -0.37 -0.07 0.20 13 14 15 A A A Frequencies -- 981.1833 1085.0849 1106.0095 Red. masses -- 1.2292 1.0424 1.8261 Frc consts -- 0.6972 0.7231 1.3161 IR Inten -- 0.0001 0.0001 2.6312 Raman Activ -- 0.7693 3.8106 7.0507 Depolar (P) -- 0.7500 0.7500 0.0513 Depolar (U) -- 0.8571 0.8571 0.0977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 2 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 3 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 4 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 5 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 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 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 10 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 11 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 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 0.15 0.18 -0.20 0.23 14 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -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 -0.15 -0.18 -0.20 0.23 16 17 18 A A A Frequencies -- 1119.1911 1131.2238 1160.5591 Red. masses -- 1.0767 1.9126 1.2583 Frc consts -- 0.7946 1.4420 0.9985 IR Inten -- 0.2054 26.5053 0.1513 Raman Activ -- 0.0001 0.1112 19.3513 Depolar (P) -- 0.3870 0.7500 0.3176 Depolar (U) -- 0.5581 0.8571 0.4821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 2 1 0.00 0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 3 6 0.01 -0.02 0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 4 1 0.25 0.25 0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 5 1 -0.19 -0.17 -0.16 0.05 0.32 0.27 0.36 0.20 0.10 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 -0.25 0.25 0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 9 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 10 1 0.00 0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 11 6 0.01 -0.02 -0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 12 1 0.25 0.25 -0.01 0.18 -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 6 -0.01 -0.02 -0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 15 1 -0.25 0.25 -0.01 0.17 0.08 0.01 0.24 0.03 0.01 16 1 0.19 -0.16 0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5558 1188.0710 1197.9138 Red. masses -- 1.2208 1.2204 1.2365 Frc consts -- 0.9721 1.0149 1.0454 IR Inten -- 31.5136 0.0000 0.0027 Raman Activ -- 2.9916 5.5004 6.9264 Depolar (P) -- 0.7500 0.1516 0.7500 Depolar (U) -- 0.8571 0.2633 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 2 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 5 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 -0.33 -0.05 0.04 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 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 9 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 10 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 11 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 12 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.37 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 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 15 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.37 -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 -- 1218.2306 1396.3671 1403.1134 Red. masses -- 1.2711 1.4485 2.0924 Frc consts -- 1.1115 1.6641 2.4270 IR Inten -- 20.3989 3.4902 2.1094 Raman Activ -- 3.2234 7.0378 2.6006 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 0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 2 1 0.14 0.00 -0.02 0.00 0.50 0.00 0.04 0.01 0.18 3 6 -0.07 -0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 4 1 0.45 0.06 -0.01 -0.23 -0.19 -0.05 -0.06 -0.42 -0.07 5 1 0.14 -0.05 -0.10 -0.11 -0.08 -0.06 0.15 0.07 0.04 6 6 -0.07 0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 7 1 0.14 0.05 0.10 0.11 -0.08 -0.06 0.15 -0.07 -0.04 8 1 0.45 -0.06 0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 9 6 0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 10 1 0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.00 -0.18 11 6 -0.07 -0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 12 1 0.44 0.06 0.01 -0.23 -0.19 0.05 -0.06 -0.41 0.07 13 1 0.13 -0.05 0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 14 6 -0.07 0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 15 1 0.44 -0.06 -0.01 0.23 -0.20 0.05 -0.06 0.41 -0.06 16 1 0.13 0.05 -0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6679 1423.4230 1582.9881 Red. masses -- 1.8759 1.3465 1.3355 Frc consts -- 2.2213 1.6074 1.9717 IR Inten -- 0.1056 0.0000 10.4308 Raman Activ -- 9.9457 8.9105 0.0180 Depolar (P) -- 0.0502 0.7500 0.7472 Depolar (U) -- 0.0956 0.8571 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 2 1 0.02 -0.01 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 4 1 -0.20 -0.39 -0.06 -0.03 -0.19 -0.05 0.01 -0.15 0.03 5 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.05 -0.02 -0.01 0.03 7 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 8 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 9 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 10 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 11 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 12 1 0.20 0.39 -0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 13 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 14 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -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 -- 1599.7117 1671.4300 1687.0034 Red. masses -- 1.1982 1.2694 1.4899 Frc consts -- 1.8066 2.0894 2.4982 IR Inten -- 0.0000 0.5733 0.5026 Raman Activ -- 9.3532 3.5306 22.7442 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 0.00 0.02 0.00 0.03 0.00 0.10 0.01 2 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 -0.24 0.01 3 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 0.01 -0.09 -0.03 4 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 -0.11 0.41 -0.07 5 1 0.03 0.19 0.30 0.03 0.16 0.33 -0.06 0.11 0.35 6 6 0.00 0.01 0.03 -0.01 0.06 0.04 -0.01 -0.09 -0.03 7 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 0.06 0.11 0.35 8 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 0.11 0.41 -0.07 9 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 0.10 0.01 10 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 -0.24 0.01 11 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 0.02 -0.06 0.01 12 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 -0.07 0.25 0.03 13 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 -0.06 0.03 -0.18 14 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 -0.02 -0.06 0.01 15 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 0.07 0.25 0.03 16 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 0.06 0.03 -0.18 31 32 33 A A A Frequencies -- 1687.1468 1747.5994 3301.9512 Red. masses -- 1.2522 2.8565 1.0715 Frc consts -- 2.1001 5.1400 6.8830 IR Inten -- 8.0156 0.0000 0.5193 Raman Activ -- 11.1960 22.4500 20.9590 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 0.02 -0.02 0.02 0.00 0.22 0.00 -0.01 0.00 -0.05 2 1 0.00 0.05 0.03 0.00 -0.38 0.00 0.09 0.00 0.54 3 6 -0.01 -0.04 -0.03 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 4 1 -0.04 0.24 -0.05 -0.01 0.30 -0.07 0.00 0.01 0.19 5 1 0.03 0.14 0.27 -0.01 0.00 0.20 -0.05 0.22 -0.13 6 6 0.01 -0.04 -0.03 -0.02 0.12 0.03 0.00 0.02 0.01 7 1 -0.03 0.14 0.27 -0.01 0.00 -0.20 -0.05 -0.22 0.13 8 1 0.04 0.24 -0.05 -0.01 -0.30 0.08 0.00 -0.01 -0.19 9 6 -0.02 -0.02 0.02 0.00 -0.22 0.00 -0.01 0.00 0.05 10 1 0.00 0.05 0.03 0.00 0.38 0.00 0.09 0.00 -0.54 11 6 0.00 0.07 -0.04 0.02 0.12 -0.03 0.00 -0.02 0.00 12 1 0.08 -0.38 -0.07 0.01 -0.30 -0.08 0.00 0.01 -0.17 13 1 0.00 -0.17 0.38 0.01 0.00 0.20 -0.04 0.21 0.12 14 6 0.00 0.07 -0.04 0.02 -0.12 0.03 0.00 0.02 0.00 15 1 -0.08 -0.38 -0.07 0.01 0.30 0.08 0.00 -0.01 0.17 16 1 0.00 -0.17 0.38 0.01 0.00 -0.20 -0.04 -0.21 -0.12 34 35 36 A A A Frequencies -- 3303.0170 3307.1788 3309.0596 Red. masses -- 1.0590 1.0817 1.0748 Frc consts -- 6.8069 6.9705 6.9342 IR Inten -- 0.0074 27.3561 30.9737 Raman Activ -- 26.9265 77.9111 1.9883 Depolar (P) -- 0.7500 0.6975 0.7500 Depolar (U) -- 0.8571 0.8218 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 2 1 0.00 0.00 0.02 0.11 0.00 0.64 0.07 0.00 0.40 3 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 5 1 0.05 -0.26 0.15 -0.03 0.15 -0.09 0.03 -0.17 0.10 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 -0.15 0.03 0.15 -0.09 0.03 0.17 -0.10 8 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 9 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 10 1 0.00 0.00 -0.02 -0.11 0.00 0.64 0.07 0.00 -0.40 11 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.36 13 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.03 -0.18 -0.10 14 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 15 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.36 16 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.18 0.10 37 38 39 A A A Frequencies -- 3317.6310 3324.7556 3379.9478 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8461 6.9317 7.5054 IR Inten -- 30.9636 1.1253 0.0005 Raman Activ -- 0.3116 361.5446 23.3385 Depolar (P) -- 0.6634 0.0783 0.7500 Depolar (U) -- 0.7977 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.04 0.00 -0.22 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 1 0.00 -0.02 -0.37 0.00 0.02 0.35 0.00 0.03 0.31 5 1 0.06 -0.29 0.17 -0.05 0.26 -0.15 0.07 -0.34 0.19 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 -0.02 -0.37 0.00 0.02 0.35 0.00 -0.03 -0.31 9 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 11 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 12 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 -0.02 0.30 13 1 0.06 -0.29 -0.17 0.05 -0.27 -0.15 -0.07 0.33 0.18 14 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 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 -0.06 -0.27 -0.16 -0.07 -0.33 -0.18 40 41 42 A A A Frequencies -- 3384.0371 3397.0136 3403.8305 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5219 7.5740 7.6038 IR Inten -- 1.5588 12.5478 40.0212 Raman Activ -- 36.0383 92.0560 97.6406 Depolar (P) -- 0.7500 0.7500 0.6054 Depolar (U) -- 0.8571 0.8571 0.7542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 3 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 4 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 5 1 -0.07 0.32 -0.18 0.07 -0.32 0.17 -0.06 0.30 -0.16 6 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 -0.07 -0.32 0.18 -0.07 -0.32 0.17 0.06 0.30 -0.16 8 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 11 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 12 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 0.19 0.07 -0.31 -0.17 0.06 -0.30 -0.17 14 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 -0.07 -0.33 -0.19 -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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 397.92827 480.21758 758.22571 X 1.00000 0.00017 0.00000 Y -0.00017 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18036 0.11423 Rotational constants (GHZ): 4.53534 3.75817 2.38022 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.9 (Joules/Mol) 95.30232 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.26 549.67 568.59 635.79 660.91 (Kelvin) 661.68 711.13 1235.33 1244.74 1254.96 1275.12 1411.70 1561.19 1591.30 1610.26 1627.58 1669.78 1672.66 1709.37 1723.53 1752.76 2009.06 2018.76 2039.71 2047.99 2277.56 2301.63 2404.81 2427.22 2427.42 2514.40 4750.77 4752.30 4758.29 4760.99 4773.33 4783.58 4862.98 4868.87 4887.54 4897.35 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= 0.123028 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= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.545 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 8.942 Vibration 1 0.620 1.897 2.608 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257661D-56 -56.588952 -130.300877 Total V=0 0.185374D+14 13.268050 30.550814 Vib (Bot) 0.646969D-69 -69.189116 -159.313828 Vib (Bot) 1 0.130472D+01 0.115517 0.265988 Vib (Bot) 2 0.472587D+00 -0.325519 -0.749534 Vib (Bot) 3 0.452597D+00 -0.344288 -0.792753 Vib (Bot) 4 0.390610D+00 -0.408257 -0.940046 Vib (Bot) 5 0.370474D+00 -0.431243 -0.992973 Vib (Bot) 6 0.369879D+00 -0.431940 -0.994578 Vib (Bot) 7 0.334214D+00 -0.475975 -1.095973 Vib (V=0) 0.465463D+01 0.667885 1.537863 Vib (V=0) 1 0.189724D+01 0.278123 0.640403 Vib (V=0) 2 0.118800D+01 0.074815 0.172268 Vib (V=0) 3 0.117442D+01 0.069824 0.160776 Vib (V=0) 4 0.113449D+01 0.054800 0.126182 Vib (V=0) 5 0.112229D+01 0.050107 0.115375 Vib (V=0) 6 0.112194D+01 0.049970 0.115060 Vib (V=0) 7 0.110141D+01 0.041951 0.096595 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136260D+06 5.134367 11.822317 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213213 0.000037228 -0.000048020 2 1 0.000061163 0.000023877 0.000082131 3 6 0.000167941 -0.000035093 0.000078916 4 1 -0.000019445 -0.000005546 -0.000011294 5 1 -0.000051805 -0.000005392 -0.000032487 6 6 -0.000061745 -0.000107569 -0.000146282 7 1 0.000028946 0.000018242 0.000056388 8 1 0.000009164 0.000011516 0.000015896 9 6 0.000030899 0.000107968 0.000189396 10 1 -0.000084476 -0.000021039 -0.000059218 11 6 0.000098289 -0.000005660 -0.000081937 12 1 -0.000016559 -0.000007416 -0.000001642 13 1 0.000028979 0.000015883 0.000059788 14 6 0.000084723 -0.000010193 -0.000097745 15 1 0.000005832 -0.000008241 0.000021646 16 1 -0.000068694 -0.000008566 -0.000025537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213213 RMS 0.000071531 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086916 RMS 0.000029253 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 --- -0.07799 0.00294 0.00918 0.01562 0.01653 Eigenvalues --- 0.01700 0.03080 0.03119 0.03764 0.03994 Eigenvalues --- 0.04919 0.04995 0.05482 0.05884 0.06441 Eigenvalues --- 0.06456 0.06619 0.06643 0.06913 0.07535 Eigenvalues --- 0.08521 0.08737 0.10151 0.13073 0.13200 Eigenvalues --- 0.14248 0.16299 0.22102 0.38559 0.38608 Eigenvalues --- 0.38960 0.39094 0.39280 0.39614 0.39769 Eigenvalues --- 0.39805 0.39885 0.40189 0.40267 0.48028 Eigenvalues --- 0.48508 0.57793 Eigenvectors required to have negative eigenvalues: R6 R14 R9 R2 R3 1 -0.55524 0.55495 0.15003 0.15003 -0.14989 R11 D26 D8 D1 D31 1 -0.14988 -0.11762 0.11757 0.11751 -0.11746 Angle between quadratic step and forces= 61.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067309 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R2 2.61060 0.00004 0.00000 -0.00005 -0.00005 2.61055 R3 2.61036 -0.00004 0.00000 0.00019 0.00019 2.61055 R4 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R5 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R6 4.04391 -0.00003 0.00000 0.00007 0.00007 4.04398 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.02999 0.00001 0.00000 0.00004 0.00004 2.03003 R9 2.61064 0.00004 0.00000 -0.00009 -0.00009 2.61055 R10 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R11 2.61033 -0.00004 0.00000 0.00022 0.00022 2.61055 R12 2.02997 0.00001 0.00000 0.00006 0.00006 2.03003 R13 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R14 4.04539 0.00008 0.00000 -0.00141 -0.00141 4.04398 R15 2.02996 0.00001 0.00000 0.00007 0.00007 2.03003 R16 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 A1 2.05031 -0.00005 0.00000 -0.00041 -0.00041 2.04989 A2 2.05034 -0.00005 0.00000 -0.00045 -0.00045 2.04989 A3 2.12351 0.00009 0.00000 0.00028 0.00028 2.12379 A4 2.07443 -0.00001 0.00000 -0.00004 -0.00004 2.07439 A5 2.08830 -0.00001 0.00000 -0.00020 -0.00020 2.08810 A6 1.80432 0.00000 0.00000 0.00010 0.00010 1.80442 A7 2.00180 0.00000 0.00000 -0.00015 -0.00015 2.00165 A8 1.59516 0.00001 0.00000 -0.00003 -0.00003 1.59512 A9 1.76336 0.00004 0.00000 0.00070 0.00070 1.76406 A10 1.76353 0.00004 0.00000 0.00053 0.00053 1.76406 A11 1.59499 0.00001 0.00000 0.00013 0.00013 1.59512 A12 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A13 2.00178 0.00000 0.00000 -0.00013 -0.00013 2.00165 A14 2.08816 -0.00001 0.00000 -0.00006 -0.00006 2.08810 A15 2.07455 -0.00001 0.00000 -0.00016 -0.00016 2.07439 A16 2.05031 -0.00005 0.00000 -0.00042 -0.00042 2.04989 A17 2.12351 0.00009 0.00000 0.00028 0.00028 2.12379 A18 2.05033 -0.00005 0.00000 -0.00044 -0.00044 2.04989 A19 2.07468 -0.00001 0.00000 -0.00030 -0.00030 2.07439 A20 2.08831 0.00000 0.00000 -0.00021 -0.00022 2.08810 A21 1.80405 -0.00002 0.00000 0.00036 0.00036 1.80442 A22 2.00194 0.00000 0.00000 -0.00029 -0.00029 2.00165 A23 1.59501 -0.00001 0.00000 0.00012 0.00012 1.59513 A24 1.76299 0.00005 0.00000 0.00107 0.00107 1.76406 A25 1.80414 -0.00002 0.00000 0.00028 0.00027 1.80442 A26 2.07480 -0.00001 0.00000 -0.00041 -0.00041 2.07439 A27 2.08817 0.00000 0.00000 -0.00007 -0.00008 2.08810 A28 1.59484 -0.00001 0.00000 0.00029 0.00029 1.59513 A29 1.76316 0.00005 0.00000 0.00090 0.00090 1.76406 A30 2.00193 0.00000 0.00000 -0.00027 -0.00027 2.00165 D1 -2.91319 0.00000 0.00000 -0.00085 -0.00085 -2.91404 D2 -0.30209 -0.00006 0.00000 -0.00170 -0.00170 -0.30379 D3 1.63886 -0.00001 0.00000 -0.00085 -0.00085 1.63800 D4 0.60001 0.00003 0.00000 0.00099 0.00099 0.60100 D5 -3.07208 -0.00002 0.00000 0.00014 0.00014 -3.07194 D6 -1.13113 0.00003 0.00000 0.00099 0.00099 -1.13015 D7 -1.63973 0.00001 0.00000 0.00172 0.00172 -1.63801 D8 2.91268 0.00003 0.00000 0.00135 0.00135 2.91403 D9 0.30078 0.00006 0.00000 0.00301 0.00300 0.30379 D10 1.13026 -0.00003 0.00000 -0.00011 -0.00011 1.13015 D11 -0.60052 -0.00001 0.00000 -0.00048 -0.00048 -0.60100 D12 3.07077 0.00002 0.00000 0.00117 0.00117 3.07194 D13 -2.16974 -0.00001 0.00000 -0.00096 -0.00096 -2.17070 D14 2.09761 -0.00001 0.00000 -0.00092 -0.00092 2.09669 D15 0.00079 0.00000 0.00000 -0.00079 -0.00079 0.00000 D16 2.01671 0.00000 0.00000 -0.00092 -0.00092 2.01580 D17 0.00088 0.00000 0.00000 -0.00088 -0.00088 0.00000 D18 -2.09594 0.00000 0.00000 -0.00075 -0.00075 -2.09669 D19 0.00084 0.00000 0.00000 -0.00084 -0.00084 0.00000 D20 -2.01499 -0.00001 0.00000 -0.00080 -0.00080 -2.01580 D21 2.17137 0.00000 0.00000 -0.00068 -0.00068 2.17070 D22 -1.63960 0.00001 0.00000 0.00160 0.00160 -1.63800 D23 1.13039 -0.00002 0.00000 -0.00024 -0.00024 1.13015 D24 0.30155 0.00006 0.00000 0.00224 0.00224 0.30379 D25 3.07154 0.00002 0.00000 0.00040 0.00040 3.07194 D26 2.91255 0.00001 0.00000 0.00149 0.00149 2.91404 D27 -0.60065 -0.00003 0.00000 -0.00035 -0.00035 -0.60100 D28 0.59989 0.00001 0.00000 0.00111 0.00111 0.60100 D29 -3.07130 -0.00002 0.00000 -0.00064 -0.00064 -3.07194 D30 -1.13100 0.00003 0.00000 0.00085 0.00085 -1.13015 D31 -2.91331 -0.00003 0.00000 -0.00073 -0.00073 -2.91404 D32 -0.30132 -0.00006 0.00000 -0.00247 -0.00247 -0.30379 D33 1.63899 0.00000 0.00000 -0.00098 -0.00098 1.63800 D34 0.00079 0.00000 0.00000 -0.00079 -0.00079 0.00000 D35 2.09778 -0.00001 0.00000 -0.00109 -0.00109 2.09669 D36 -2.16950 -0.00001 0.00000 -0.00120 -0.00120 -2.17070 D37 -2.09612 0.00001 0.00000 -0.00057 -0.00057 -2.09669 D38 0.00087 0.00000 0.00000 -0.00087 -0.00087 0.00000 D39 2.01678 0.00000 0.00000 -0.00098 -0.00098 2.01580 D40 2.17113 0.00001 0.00000 -0.00043 -0.00043 2.17070 D41 -2.01507 0.00000 0.00000 -0.00073 -0.00073 -2.01580 D42 0.00084 0.00000 0.00000 -0.00084 -0.00084 0.00000 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 14:29:14 2016.