Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1960. 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 21-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tu torial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26864 -0.45963 -2.43271 C -0.67315 0.24418 -1.49326 C 0.7705 0.68183 -1.52936 C 1.32762 -0.12698 -0.32648 C 0.072 -0.83756 0.11556 C -0.111 -2.14012 0.06655 H -2.29661 -0.75789 -2.35192 H -1.22317 0.53173 -0.61316 H -0.71794 -0.20135 0.47752 H 0.65364 -2.80695 -0.28786 H -1.03053 -2.59561 0.38141 H -0.75332 -0.76507 -3.32495 H 0.8894 1.74949 -1.37322 H 1.26467 0.42753 -2.46093 H 2.11733 -0.81033 -0.61988 H 1.72799 0.53179 0.4378 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.4405 -0.34055 0.84684 C -1.67079 -0.71644 1.63552 C -2.01841 -1.94799 1.94373 C -3.4014 -0.71247 -0.69659 C -2.561 0.07886 -0.0641 C -1.10609 0.25408 -0.42394 H 0.17179 0.39976 1.35224 H -2.29614 0.10602 1.93929 H -2.89974 0.64492 0.78713 H -0.82719 -0.2826 -1.32443 H -0.83009 1.29498 -0.56103 H 0.19147 -1.19266 0.62054 H -2.91304 -2.16298 2.49651 H -1.42011 -2.79398 1.65866 H -3.10093 -1.29279 -1.54976 H -4.4256 -0.8119 -0.39106 Iteration 1 RMS(Cart)= 0.07176790 RMS(Int)= 0.62642039 Iteration 2 RMS(Cart)= 0.04810067 RMS(Int)= 0.62386359 Iteration 3 RMS(Cart)= 0.04614615 RMS(Int)= 0.62421653 Iteration 4 RMS(Cart)= 0.04105160 RMS(Int)= 0.62743413 Iteration 5 RMS(Cart)= 0.03686736 RMS(Int)= 0.63274786 Iteration 6 RMS(Cart)= 0.03352027 RMS(Int)= 0.63899567 Iteration 7 RMS(Cart)= 0.03184920 RMS(Int)= 0.64368313 Iteration 8 RMS(Cart)= 0.00309712 RMS(Int)= 0.64571005 Iteration 9 RMS(Cart)= 0.00124877 RMS(Int)= 0.64646717 Iteration 10 RMS(Cart)= 0.00047138 RMS(Int)= 0.64674780 Iteration 11 RMS(Cart)= 0.00018100 RMS(Int)= 0.64685191 Iteration 12 RMS(Cart)= 0.00007130 RMS(Int)= 0.64689065 Iteration 13 RMS(Cart)= 0.00002908 RMS(Int)= 0.64690512 Iteration 14 RMS(Cart)= 0.00001236 RMS(Int)= 0.64691056 Iteration 15 RMS(Cart)= 0.00000547 RMS(Int)= 0.64691262 Iteration 16 RMS(Cart)= 0.00000251 RMS(Int)= 0.64691341 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691371 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691383 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.64691388 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691390 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691391 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691391 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691391 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691391 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691391 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691391 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691391 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4873 2.6647 0.1821 0.1773 0.9738 2 6.0973 4.5490 -1.5814 -1.5483 0.9791 3 2.0285 2.0399 0.0115 0.0115 1.0000 4 2.0309 2.0404 0.0095 0.0095 5 2.8515 2.6738 -0.1821 -0.1777 0.9762 6 2.0351 2.0351 0.0000 0.0000 7 2.9345 4.4828 1.5814 1.5483 0.9791 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0095 -0.0095 10 2.8515 2.6738 -0.1821 -0.1777 0.9761 11 2.0499 2.0404 -0.0095 -0.0095 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4874 2.6647 0.1821 0.1773 0.9738 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0095 0.0095 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1189 1.4261 0.3132 0.3072 0.9808 18 2.1272 2.1097 -0.0798 -0.0175 0.2191 19 2.1266 2.0910 -0.0785 -0.0355 0.4529 20 1.7118 1.7273 0.1145 0.0154 0.1349 21 1.8997 1.9248 0.0303 0.0250 0.8256 22 2.0294 2.0088 -0.0747 -0.0206 0.2756 23 2.1783 2.1785 0.0000 0.0001 24 2.0886 2.0530 -0.0363 -0.0357 0.9815 25 2.0161 2.0517 0.0364 0.0356 0.9790 26 1.7453 1.4391 -0.3132 -0.3063 0.9778 27 1.9677 2.0948 0.0797 0.1271 1.5939 28 1.9697 2.0757 0.0783 0.1060 1.3531 29 1.9407 1.9082 -0.1143 -0.0325 0.2846 30 1.9602 1.9181 -0.0303 -0.0421 1.3914 31 1.8799 1.9458 0.0749 0.0659 0.8799 32 1.7453 1.4391 -0.3132 -0.3063 0.9778 33 1.9604 1.9182 -0.0303 -0.0422 1.3919 34 1.9408 1.9081 -0.1145 -0.0327 0.2859 35 1.9696 2.0758 0.0785 0.1062 1.3529 36 1.9676 2.0948 0.0798 0.1272 1.5939 37 1.8799 1.9457 0.0747 0.0658 0.8804 38 2.1783 2.1785 0.0000 0.0002 39 2.0160 2.0515 0.0363 0.0356 0.9790 40 2.0888 2.0531 -0.0364 -0.0357 0.9815 41 1.1189 1.4261 0.3132 0.3072 0.9808 42 1.8997 1.9247 0.0303 0.0250 0.8266 43 1.7121 1.7274 0.1143 0.0153 0.1337 44 2.1263 2.0909 -0.0783 -0.0354 0.4524 45 2.1272 2.1097 -0.0797 -0.0174 0.2188 46 2.0297 2.0089 -0.0749 -0.0208 0.2778 47 1.6733 1.8369 0.1641 0.1636 0.9973 48 -1.4495 -1.2931 0.1635 0.1564 0.9564 49 3.1260 -2.7789 -2.6727 -5.9049 2.2094 50 0.0031 0.3742 0.4684 0.3711 0.7922 51 -0.0190 -0.0598 -0.0328 -0.0408 1.2429 52 3.1414 3.0933 -0.0334 -0.0480 1.4395 53 0.0000 0.0000 0.0000 0.0000 54 -2.0418 -2.0732 -0.0256 -0.0315 1.2311 55 2.1222 2.0968 -0.0200 -0.0255 1.2725 56 -2.1223 -2.0967 0.0201 0.0256 1.2702 57 2.1191 2.1132 -0.0054 -0.0059 58 -0.0001 0.0000 0.0001 0.0001 59 2.0421 2.0734 0.0254 0.0313 1.2324 60 0.0003 0.0002 -0.0002 -0.0002 61 -2.1189 -2.1130 0.0054 0.0059 62 -2.0014 -1.8435 0.1640 0.1579 0.9629 63 2.2194 2.5546 -2.6729 0.3352 -0.1254 64 0.0846 0.0521 -0.0328 -0.0325 0.9913 65 1.1221 1.2866 0.1639 0.1645 1.0036 66 -0.9402 -0.5985 0.4685 0.3418 0.7294 67 -3.0751 -3.1010 -0.0329 -0.0260 0.7883 68 0.0000 0.0000 0.0000 0.0000 69 2.0929 2.0613 -0.0254 -0.0316 1.2434 70 -2.0820 -2.0810 -0.0201 0.0010 -0.0511 71 2.0822 2.0810 0.0200 -0.0012 -0.0585 72 -2.1081 -2.1408 -0.0054 -0.0327 73 0.0002 0.0000 -0.0001 -0.0001 74 -2.0929 -2.0612 0.0256 0.0317 1.2412 75 0.0000 0.0002 0.0002 0.0002 76 2.1083 2.1410 0.0054 0.0328 77 2.0015 1.8435 -0.1641 -0.1580 0.9629 78 -1.1225 -1.2866 -0.1635 -0.1641 1.0037 79 -0.0846 -0.0521 0.0328 0.0325 0.9905 80 3.0746 3.1010 0.0334 0.0264 0.7901 81 -2.2194 -2.5548 2.6727 -0.3354 -0.1255 82 0.9399 0.5983 -0.4684 -0.3416 0.7293 83 -1.6734 -1.8370 -0.1640 -0.1636 0.9973 84 0.0190 0.0597 0.0328 0.0407 1.2429 85 -3.1264 2.7788 2.6729 5.9052 2.2093 86 1.4499 1.2931 -0.1639 -0.1568 0.9565 87 -3.1410 -3.0934 0.0329 0.0476 1.4443 88 -0.0032 -0.3744 -0.4685 -0.3712 0.7922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 1.3162 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4072 3.2265 1.5529 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0855 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4149 1.509 1.3163 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3722 1.5529 3.2265 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4149 1.5089 1.3162 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0855 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4101 1.3163 1.509 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.7087 64.1079 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.8765 121.8784 112.7326 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.8079 121.8442 112.8526 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.9663 98.0814 111.1993 estimate D2E/DX2 ! ! A5 A(6,1,12) 110.2801 108.8462 112.3198 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.0967 116.2772 107.7119 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.817 124.8085 124.8054 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6268 119.6696 115.5072 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.5531 115.514 119.6798 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.4527 100.0 64.1069 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0229 112.743 121.8776 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.9268 112.8552 121.8296 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.3314 111.1949 98.0982 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.9002 112.3138 108.8445 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.4854 107.7093 116.2925 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4526 100.0 64.1079 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.9023 112.3198 108.8462 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.3244 111.1993 98.0814 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.9351 112.8526 121.8442 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.0214 112.7326 121.8784 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.4824 107.7119 116.2772 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8168 124.8054 124.8085 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5447 115.5072 119.6696 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6355 119.6798 115.514 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.709 64.1069 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.2784 108.8445 112.3138 estimate D2E/DX2 ! ! A27 A(1,6,11) 98.9735 98.0982 111.1949 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.7998 121.8296 112.8552 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.8784 121.8776 112.743 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.1004 116.2925 107.7093 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.2492 95.8747 114.6751 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.0905 -83.0517 -64.3118 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.2205 179.106 -127.161 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.4398 0.1797 53.8521 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -3.4254 -1.0875 -4.8493 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 177.2349 179.9861 176.1637 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0003 0.002 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.7871 -116.9844 -119.913 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.1363 121.595 119.3023 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.1343 -121.5998 -119.2921 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.0783 121.4138 120.7948 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0017 -0.0069 0.0102 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.7964 117.0041 119.9127 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.009 0.0178 -0.0004 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.0676 -121.4029 -120.785 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.6246 -114.6742 -95.8769 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.3701 127.1626 -179.1299 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 2.9828 4.8444 1.0887 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.7156 64.2921 83.0708 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -34.2898 -53.8711 -0.1822 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -177.6771 -176.1893 -179.9637 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0001 0.0 0.002 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.1045 119.9127 117.0041 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.2331 -119.2921 -121.5998 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.2353 119.3023 121.595 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.6603 -120.785 -121.4029 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0021 0.0102 -0.0069 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.0954 -119.913 -116.9844 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.009 -0.0004 0.0178 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.6714 120.7948 121.4138 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.6238 114.6751 95.8747 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.7161 -64.3118 -83.0517 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -2.9863 -4.8493 -1.0875 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 177.6738 176.1637 179.9861 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.3791 -127.161 179.106 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 34.2811 53.8521 0.1797 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.2497 -95.8769 -114.6742 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 3.4227 1.0887 4.8444 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 159.2117 -179.1299 127.1626 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.0896 83.0708 64.2921 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -177.238 -179.9637 -176.1893 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.4491 -0.1822 -53.8711 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155905 -0.781510 -2.172438 2 6 0 -0.582538 0.288953 -1.455729 3 6 0 0.619084 0.946658 -1.809972 4 6 0 1.470176 -0.288866 0.027558 5 6 0 0.135212 -0.752984 0.093892 6 6 0 -0.292245 -2.035269 -0.307813 7 1 0 -2.202956 -1.021609 -2.066101 8 1 0 -1.090912 0.624430 -0.567591 9 1 0 -0.610442 -0.072777 0.469518 10 1 0 0.432043 -2.760305 -0.647698 11 1 0 -1.218495 -2.450706 0.059240 12 1 0 -0.700270 -1.116827 -3.092086 13 1 0 0.734785 2.002092 -1.615221 14 1 0 1.127046 0.653801 -2.716614 15 1 0 2.241965 -0.964454 -0.309661 16 1 0 1.842220 0.394449 0.775846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410075 0.000000 3 C 2.503704 1.414906 0.000000 4 C 3.461066 2.597624 2.372212 0.000000 5 C 2.608457 2.000531 2.597617 1.414897 0.000000 6 C 2.407208 2.608446 3.461053 2.503702 1.410085 7 H 1.079477 2.171608 3.450158 4.290946 3.194488 8 H 2.134578 1.076930 2.138089 2.783429 1.959135 9 H 2.789223 1.959133 2.783353 2.137988 1.076930 10 H 2.960075 3.313648 3.889401 2.764363 2.160417 11 H 2.787565 3.194574 4.291006 3.450145 2.171631 12 H 1.079719 2.160496 2.764504 3.889542 3.313739 13 H 3.410812 2.166939 1.079470 2.913419 3.297120 14 H 2.751020 2.155371 1.079718 2.921787 3.295713 15 H 3.879295 3.295803 2.921818 1.079719 2.155454 16 H 4.366236 3.297045 2.913323 1.079477 2.166920 6 7 8 9 10 6 C 0.000000 7 H 2.787454 0.000000 8 H 2.789150 2.488296 0.000000 9 H 2.134683 3.140979 1.338859 0.000000 10 H 1.079718 3.460947 3.712444 3.091562 0.000000 11 H 1.079470 2.743821 3.140964 2.488494 1.822056 12 H 2.960101 1.822026 3.091546 3.712565 3.155660 13 H 4.366279 4.239857 2.515681 3.234324 4.869105 14 H 3.879150 3.784056 3.088446 3.701110 4.052106 15 H 2.751158 4.779715 3.701236 3.088435 2.571997 16 H 3.410834 5.142502 3.234343 2.515489 3.737319 11 12 13 14 15 11 H 0.000000 12 H 3.461019 0.000000 13 H 5.142619 3.737401 0.000000 14 H 4.779633 2.572001 1.784607 0.000000 15 H 3.784153 4.052389 3.574419 3.107284 0.000000 16 H 4.239859 4.869200 3.086767 3.574355 1.784583 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 1.203778 1.247270 -0.199704 2 6 0 1.000265 0.000952 0.427660 3 6 0 1.185932 -1.256364 -0.194148 4 6 0 -1.186280 -1.256042 -0.194140 5 6 0 -1.000266 0.001215 0.427661 6 6 0 -1.203430 1.247595 -0.199716 7 1 0 1.372136 2.140023 0.383321 8 1 0 0.669431 0.005855 1.452503 9 1 0 -0.669428 0.005869 1.452504 10 1 0 -1.577630 1.284195 -1.211855 11 1 0 -1.371685 2.140387 0.383265 12 1 0 1.578030 1.283927 -1.211823 13 1 0 1.543158 -2.096382 0.382058 14 1 0 1.553441 -1.287954 -1.208904 15 1 0 -1.553843 -1.287691 -1.208876 16 1 0 -1.543609 -2.095984 0.382128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3204760 3.9199524 2.3849683 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 228.6386517703 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= 7.04D-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) = -231.439970562 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 -- -11.17383 -11.17361 -11.17312 -11.17247 -11.16907 Alpha occ. eigenvalues -- -11.16821 -1.11050 -1.01773 -0.92894 -0.88008 Alpha occ. eigenvalues -- -0.81996 -0.71533 -0.66649 -0.61305 -0.60521 Alpha occ. eigenvalues -- -0.56925 -0.54025 -0.53874 -0.51153 -0.49110 Alpha occ. eigenvalues -- -0.45369 -0.27203 -0.24857 Alpha virt. eigenvalues -- 0.10721 0.11262 0.24317 0.29489 0.31172 Alpha virt. eigenvalues -- 0.31978 0.34902 0.35039 0.36257 0.36607 Alpha virt. eigenvalues -- 0.37154 0.39926 0.48480 0.50203 0.54435 Alpha virt. eigenvalues -- 0.58007 0.62538 0.82512 0.85929 0.95217 Alpha virt. eigenvalues -- 0.96854 0.98165 1.02389 1.03016 1.04029 Alpha virt. eigenvalues -- 1.04664 1.07229 1.11020 1.16483 1.23107 Alpha virt. eigenvalues -- 1.23343 1.26065 1.26844 1.31678 1.32256 Alpha virt. eigenvalues -- 1.35998 1.36215 1.36975 1.37549 1.38234 Alpha virt. eigenvalues -- 1.45046 1.45667 1.60619 1.62651 1.73048 Alpha virt. eigenvalues -- 1.77807 1.83131 2.06945 2.13501 2.38615 Alpha virt. eigenvalues -- 3.02309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280687 0.497697 -0.074890 -0.004445 -0.064058 -0.008876 2 C 0.497697 5.854535 0.439632 -0.060020 -0.503238 -0.064067 3 C -0.074890 0.439632 5.259042 0.071802 -0.060029 -0.004446 4 C -0.004445 -0.060020 0.071802 5.259032 0.439636 -0.074891 5 C -0.064058 -0.503238 -0.060029 0.439636 5.854533 0.497696 6 C -0.008876 -0.064067 -0.004446 -0.074891 0.497696 5.280689 7 H 0.391534 -0.049164 0.002064 -0.000028 0.000878 -0.001274 8 H -0.044350 0.420211 -0.044133 0.001359 -0.039505 0.001745 9 H 0.001747 -0.039504 0.001358 -0.044152 0.420211 -0.044330 10 H -0.000453 0.001139 0.000110 0.000305 -0.051927 0.396100 11 H -0.001275 0.000878 -0.000028 0.002064 -0.049159 0.391533 12 H 0.396096 -0.051912 0.000305 0.000110 0.001139 -0.000453 13 H 0.002038 -0.048422 0.390914 -0.002166 0.000394 -0.000015 14 H 0.000059 -0.053761 0.394313 -0.001662 0.001309 0.000177 15 H 0.000177 0.001309 -0.001662 0.394309 -0.053746 0.000060 16 H -0.000015 0.000394 -0.002166 0.390915 -0.048425 0.002038 7 8 9 10 11 12 1 C 0.391534 -0.044350 0.001747 -0.000453 -0.001275 0.396096 2 C -0.049164 0.420211 -0.039504 0.001139 0.000878 -0.051912 3 C 0.002064 -0.044133 0.001358 0.000110 -0.000028 0.000305 4 C -0.000028 0.001359 -0.044152 0.000305 0.002064 0.000110 5 C 0.000878 -0.039505 0.420211 -0.051927 -0.049159 0.001139 6 C -0.001274 0.001745 -0.044330 0.396100 0.391533 -0.000453 7 H 0.464674 -0.000880 0.000126 0.000004 -0.000125 -0.023718 8 H -0.000880 0.481858 -0.020631 -0.000069 0.000126 0.001970 9 H 0.000126 -0.020631 0.481856 0.001970 -0.000881 -0.000069 10 H 0.000004 -0.000069 0.001970 0.465590 -0.023715 -0.000148 11 H -0.000125 0.000126 -0.000881 -0.023715 0.464659 0.000004 12 H -0.023718 0.001970 -0.000069 -0.000148 0.000004 0.465588 13 H -0.000052 -0.001775 0.000101 0.000001 0.000000 -0.000002 14 H 0.000024 0.002176 -0.000072 -0.000016 0.000001 0.001577 15 H 0.000001 -0.000072 0.002176 0.001577 0.000024 -0.000016 16 H 0.000000 0.000101 -0.001775 -0.000002 -0.000052 0.000001 13 14 15 16 1 C 0.002038 0.000059 0.000177 -0.000015 2 C -0.048422 -0.053761 0.001309 0.000394 3 C 0.390914 0.394313 -0.001662 -0.002166 4 C -0.002166 -0.001662 0.394309 0.390915 5 C 0.000394 0.001309 -0.053746 -0.048425 6 C -0.000015 0.000177 0.000060 0.002038 7 H -0.000052 0.000024 0.000001 0.000000 8 H -0.001775 0.002176 -0.000072 0.000101 9 H 0.000101 -0.000072 0.002176 -0.001775 10 H 0.000001 -0.000016 0.001577 -0.000002 11 H 0.000000 0.000001 0.000024 -0.000052 12 H -0.000002 0.001577 -0.000016 0.000001 13 H 0.473313 -0.028562 0.000009 -0.000111 14 H -0.028562 0.476695 -0.000157 0.000009 15 H 0.000009 -0.000157 0.476688 -0.028565 16 H -0.000111 0.000009 -0.028565 0.473322 Mulliken charges: 1 1 C -0.371671 2 C -0.345707 3 C -0.372185 4 C -0.372165 5 C -0.345709 6 C -0.371685 7 H 0.215936 8 H 0.241869 9 H 0.241870 10 H 0.209533 11 H 0.215943 12 H 0.209529 13 H 0.214335 14 H 0.207888 15 H 0.207887 16 H 0.214332 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053793 2 C -0.103838 3 C 0.050038 4 C 0.050054 5 C -0.103839 6 C 0.053791 Electronic spatial extent (au): = 591.9446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1646 Z= 0.3104 Tot= 0.3514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0865 YY= -36.9528 ZZ= -36.6470 XY= 0.0007 XZ= 0.0000 YZ= -0.0977 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1911 YY= 1.9426 ZZ= 2.2484 XY= 0.0007 XZ= 0.0000 YZ= -0.0977 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 2.4467 ZZZ= -0.1735 XYY= 0.0006 XXY= -2.2174 XXZ= -5.9734 XZZ= -0.0001 YZZ= 0.2194 YYZ= 2.8290 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.5452 YYYY= -330.3226 ZZZZ= -90.9901 XXXY= 0.0101 XXXZ= -0.0006 YYYX= -0.0043 YYYZ= 0.5900 ZZZX= 0.0000 ZZZY= -0.2378 XXYY= -104.4451 XXZZ= -74.8206 YYZZ= -71.6549 XXYZ= -1.2857 YYXZ= 0.0002 ZZXY= 0.0010 N-N= 2.286386517703D+02 E-N=-9.952246748437D+02 KE= 2.310929587137D+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 0.017505836 0.056145316 0.008373233 2 6 -0.058100437 0.054341372 -0.147648136 3 6 -0.025694141 -0.017079765 0.000488790 4 6 -0.025717700 -0.017003036 0.000405454 5 6 0.059244468 -0.115976927 0.105673689 6 6 0.029346169 0.038998867 0.033905670 7 1 0.007596591 -0.004649490 0.010637626 8 1 -0.014272419 0.023942538 -0.046262405 9 1 0.024053297 -0.031719929 0.036504035 10 1 -0.002249834 0.006348460 -0.003792254 11 1 -0.002016269 0.009293971 -0.010105387 12 1 0.002819490 -0.000989142 0.007135095 13 1 0.003675807 -0.007435976 0.017057938 14 1 -0.000428022 -0.007172478 0.005795084 15 1 -0.006229055 0.001227858 -0.006712495 16 1 -0.009533780 0.011728359 -0.011455936 ------------------------------------------------------------------- Cartesian Forces: Max 0.147648136 RMS 0.038850292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105040172 RMS 0.031805565 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 0.01924 0.01924 0.03303 Eigenvalues --- 0.03357 0.03873 0.04295 0.05171 0.05189 Eigenvalues --- 0.05213 0.05317 0.05653 0.06085 0.07336 Eigenvalues --- 0.07616 0.07683 0.07999 0.08241 0.08802 Eigenvalues --- 0.08815 0.10243 0.10366 0.12375 0.15991 Eigenvalues --- 0.15999 0.17495 0.21965 0.36027 0.36028 Eigenvalues --- 0.36028 0.36028 0.36056 0.36058 0.36058 Eigenvalues --- 0.36058 0.36368 0.36368 0.38782 0.41450 Eigenvalues --- 0.42599 0.437441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D11 D15 D12 1 0.22666 0.22558 0.22331 0.22331 0.22104 D30 D26 D27 D28 D23 1 0.21999 0.21999 0.21332 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 0.06660 -0.06660 0.01840 0.05653 2 R2 -0.57847 0.57847 0.00000 0.01811 3 R3 0.00419 -0.00419 -0.02521 0.01924 4 R4 0.00348 -0.00348 0.00030 0.01924 5 R5 -0.06660 0.06660 0.00002 0.03303 6 R6 0.00000 0.00000 0.06476 0.03357 7 R7 0.57847 -0.57847 -0.00001 0.03873 8 R8 -0.00421 0.00421 0.06591 0.04295 9 R9 -0.00348 0.00348 -0.00974 0.05171 10 R10 -0.06660 0.06660 0.00005 0.05189 11 R11 -0.00348 0.00348 0.00001 0.05213 12 R12 -0.00419 0.00419 0.00339 0.05317 13 R13 0.06660 -0.06660 0.00000 0.00753 14 R14 0.00000 0.00000 -0.00404 0.06085 15 R15 0.00348 -0.00348 -0.00002 0.07336 16 R16 0.00421 -0.00421 -0.00810 0.07616 17 A1 0.11297 -0.11297 0.00335 0.07683 18 A2 -0.01873 0.01873 -0.00001 0.07999 19 A3 -0.02512 0.02512 -0.00122 0.08241 20 A4 0.03632 -0.03632 0.00313 0.08802 21 A5 0.00803 -0.00803 -0.00003 0.08815 22 A6 -0.02079 0.02079 -0.00003 0.10243 23 A7 0.00006 -0.00006 -0.07506 0.10366 24 A8 -0.01326 0.01326 0.00000 0.12375 25 A9 0.01320 -0.01320 0.00048 0.15991 26 A10 -0.11278 0.11278 0.00001 0.15999 27 A11 0.03855 -0.03855 0.00000 0.17495 28 A12 0.02992 -0.02992 0.05035 0.21965 29 A13 -0.03841 0.03841 0.00077 0.36027 30 A14 -0.00908 0.00908 -0.00272 0.36028 31 A15 0.02866 -0.02866 -0.00004 0.36028 32 A16 -0.11278 0.11278 -0.00272 0.36028 33 A17 -0.00909 0.00909 -0.00067 0.36056 34 A18 -0.03847 0.03847 -0.00321 0.36058 35 A19 0.02997 -0.02997 -0.00013 0.36058 36 A20 0.03858 -0.03858 -0.00321 0.36058 37 A21 0.02861 -0.02861 -0.01198 0.36368 38 A22 0.00008 -0.00008 -0.01198 0.36368 39 A23 0.01319 -0.01319 0.00000 0.38782 40 A24 -0.01327 0.01327 -0.00002 0.41450 41 A25 0.11297 -0.11297 -0.00954 0.42599 42 A26 0.00802 -0.00802 -0.06482 0.43744 43 A27 0.03626 -0.03626 0.000001000.00000 44 A28 -0.02507 0.02507 0.000001000.00000 45 A29 -0.01870 0.01870 0.000001000.00000 46 A30 -0.02085 0.02085 0.000001000.00000 47 D1 0.05675 -0.05675 0.000001000.00000 48 D2 0.05625 -0.05625 0.000001000.00000 49 D3 0.16712 -0.16712 0.000001000.00000 50 D4 0.16662 -0.16662 0.000001000.00000 51 D5 -0.01426 0.01426 0.000001000.00000 52 D6 -0.01476 0.01476 0.000001000.00000 53 D7 -0.00001 0.00001 0.000001000.00000 54 D8 -0.01215 0.01215 0.000001000.00000 55 D9 -0.01071 0.01071 0.000001000.00000 56 D10 0.01075 -0.01075 0.000001000.00000 57 D11 -0.00139 0.00139 0.000001000.00000 58 D12 0.00005 -0.00005 0.000001000.00000 59 D13 0.01208 -0.01208 0.000001000.00000 60 D14 -0.00006 0.00006 0.000001000.00000 61 D15 0.00138 -0.00138 0.000001000.00000 62 D16 0.05697 -0.05697 0.000001000.00000 63 D17 0.16318 -0.16318 0.000001000.00000 64 D18 -0.01276 0.01276 0.000001000.00000 65 D19 0.05732 -0.05732 0.000001000.00000 66 D20 0.16352 -0.16352 0.000001000.00000 67 D21 -0.01242 0.01242 0.000001000.00000 68 D22 0.00001 -0.00001 0.000001000.00000 69 D23 -0.00679 0.00679 0.000001000.00000 70 D24 -0.00225 0.00225 0.000001000.00000 71 D25 0.00220 -0.00220 0.000001000.00000 72 D26 -0.00460 0.00460 0.000001000.00000 73 D27 -0.00005 0.00005 0.000001000.00000 74 D28 0.00686 -0.00686 0.000001000.00000 75 D29 0.00006 -0.00006 0.000001000.00000 76 D30 0.00460 -0.00460 0.000001000.00000 77 D31 -0.05699 0.05699 0.000001000.00000 78 D32 -0.05720 0.05720 0.000001000.00000 79 D33 0.01278 -0.01278 0.000001000.00000 80 D34 0.01257 -0.01257 0.000001000.00000 81 D35 -0.16326 0.16326 0.000001000.00000 82 D36 -0.16347 0.16347 0.000001000.00000 83 D37 -0.05674 0.05674 0.000001000.00000 84 D38 0.01424 -0.01424 0.000001000.00000 85 D39 -0.16704 0.16704 0.000001000.00000 86 D40 -0.05637 0.05637 0.000001000.00000 87 D41 0.01461 -0.01461 0.000001000.00000 88 D42 -0.16667 0.16667 0.000001000.00000 RFO step: Lambda0=6.198905160D-02 Lambda=-1.07723236D-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)= 0.03354258 RMS(Int)= 0.00288748 Iteration 2 RMS(Cart)= 0.00407765 RMS(Int)= 0.00026921 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00026920 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66466 -0.07814 0.00000 0.01557 0.01558 2.68024 R2 4.54896 0.10504 0.00000 -0.16479 -0.16486 4.38410 R3 2.03992 -0.00529 0.00000 0.00086 0.00086 2.04078 R4 2.04037 -0.00458 0.00000 0.00070 0.00070 2.04107 R5 2.67379 -0.05033 0.00000 -0.02749 -0.02750 2.64628 R6 2.03510 -0.02396 0.00000 -0.00257 -0.00257 2.03253 R7 4.48283 0.08141 0.00000 0.22734 0.22740 4.71023 R8 2.03990 -0.00380 0.00000 -0.00185 -0.00185 2.03805 R9 2.04037 -0.00312 0.00000 -0.00153 -0.00153 2.03884 R10 2.67377 -0.05033 0.00000 -0.02749 -0.02751 2.64626 R11 2.04037 -0.00312 0.00000 -0.00153 -0.00153 2.03884 R12 2.03992 -0.00380 0.00000 -0.00184 -0.00184 2.03807 R13 2.66468 -0.07814 0.00000 0.01557 0.01558 2.68025 R14 2.03510 -0.02396 0.00000 -0.00257 -0.00257 2.03253 R15 2.04037 -0.00458 0.00000 0.00070 0.00070 2.04107 R16 2.03990 -0.00528 0.00000 0.00087 0.00087 2.04077 A1 1.42609 0.03637 0.00000 0.04861 0.04851 1.47460 A2 2.10969 -0.00266 0.00000 -0.00719 -0.00831 2.10138 A3 2.09104 -0.00644 0.00000 -0.00997 -0.01035 2.08069 A4 1.72729 0.01319 0.00000 0.01539 0.01573 1.74302 A5 1.92475 -0.04800 0.00000 -0.00800 -0.00791 1.91684 A6 2.00882 0.00784 0.00000 -0.00595 -0.00632 2.00249 A7 2.17847 0.04638 0.00000 0.00589 0.00590 2.18436 A8 2.05297 -0.02361 0.00000 -0.00758 -0.00760 2.04538 A9 2.05169 -0.02302 0.00000 0.00162 0.00160 2.05329 A10 1.43907 0.04241 0.00000 -0.02782 -0.02785 1.41122 A11 2.09480 -0.00830 0.00000 0.01174 0.01119 2.10599 A12 2.07566 -0.00938 0.00000 0.00828 0.00769 2.08336 A13 1.90819 0.00812 0.00000 -0.01191 -0.01178 1.89642 A14 1.91812 -0.04767 0.00000 -0.01379 -0.01365 1.90447 A15 1.94579 0.01427 0.00000 0.01218 0.01174 1.95753 A16 1.43907 0.04240 0.00000 -0.02782 -0.02785 1.41122 A17 1.91816 -0.04767 0.00000 -0.01380 -0.01365 1.90450 A18 1.90807 0.00813 0.00000 -0.01193 -0.01180 1.89627 A19 2.07581 -0.00938 0.00000 0.00830 0.00771 2.08352 A20 2.09477 -0.00829 0.00000 0.01176 0.01121 2.10598 A21 1.94573 0.01427 0.00000 0.01216 0.01172 1.95746 A22 2.17846 0.04638 0.00000 0.00589 0.00590 2.18436 A23 2.05154 -0.02301 0.00000 0.00162 0.00160 2.05314 A24 2.05313 -0.02362 0.00000 -0.00759 -0.00760 2.04552 A25 1.42609 0.03638 0.00000 0.04861 0.04852 1.47461 A26 1.92472 -0.04799 0.00000 -0.00801 -0.00792 1.91681 A27 1.72741 0.01319 0.00000 0.01537 0.01570 1.74312 A28 2.09090 -0.00644 0.00000 -0.00995 -0.01033 2.08057 A29 2.10973 -0.00266 0.00000 -0.00718 -0.00830 2.10142 A30 2.00888 0.00784 0.00000 -0.00597 -0.00634 2.00254 D1 1.83694 -0.06550 0.00000 0.00023 0.00019 1.83713 D2 -1.29312 -0.03888 0.00000 0.00821 0.00817 -1.28496 D3 -2.77892 -0.02851 0.00000 0.04737 0.04716 -2.73177 D4 0.37419 -0.00189 0.00000 0.05535 0.05513 0.42933 D5 -0.05978 -0.03010 0.00000 -0.01715 -0.01703 -0.07682 D6 3.09333 -0.00348 0.00000 -0.00917 -0.00905 3.08428 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07323 -0.00379 0.00000 -0.00570 -0.00547 -2.07870 D9 2.09677 -0.00015 0.00000 -0.00371 -0.00321 2.09356 D10 -2.09674 0.00015 0.00000 0.00373 0.00323 -2.09351 D11 2.11322 -0.00364 0.00000 -0.00196 -0.00224 2.11097 D12 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D13 2.07339 0.00379 0.00000 0.00567 0.00545 2.07884 D14 0.00016 -0.00001 0.00000 -0.00002 -0.00002 0.00013 D15 -2.11303 0.00364 0.00000 0.00196 0.00224 -2.11079 D16 -1.84350 0.06272 0.00000 0.03829 0.03823 -1.80527 D17 2.55464 0.02979 0.00000 0.06720 0.06737 2.62201 D18 0.05206 0.03061 0.00000 0.00792 0.00778 0.05984 D19 1.28658 0.03611 0.00000 0.03026 0.03016 1.31674 D20 -0.59847 0.00318 0.00000 0.05917 0.05930 -0.53917 D21 -3.10105 0.00400 0.00000 -0.00011 -0.00029 -3.10134 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06131 0.00236 0.00000 -0.00121 -0.00113 2.06018 D24 -2.08101 -0.00546 0.00000 -0.00282 -0.00287 -2.08388 D25 2.08105 0.00547 0.00000 0.00281 0.00285 2.08390 D26 -2.14083 0.00783 0.00000 0.00160 0.00172 -2.13911 D27 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D28 -2.06115 -0.00237 0.00000 0.00123 0.00115 -2.06001 D29 0.00016 -0.00001 0.00000 0.00002 0.00002 0.00017 D30 2.14102 -0.00783 0.00000 -0.00160 -0.00172 2.13930 D31 1.84348 -0.06272 0.00000 -0.03829 -0.03823 1.80525 D32 -1.28659 -0.03611 0.00000 -0.03022 -0.03012 -1.31670 D33 -0.05212 -0.03061 0.00000 -0.00791 -0.00777 -0.05989 D34 3.10099 -0.00400 0.00000 0.00016 0.00034 3.10133 D35 -2.55480 -0.02979 0.00000 -0.06722 -0.06740 -2.62220 D36 0.59832 -0.00318 0.00000 -0.05915 -0.05929 0.53903 D37 -1.83695 0.06550 0.00000 -0.00022 -0.00018 -1.83714 D38 0.05974 0.03011 0.00000 0.01714 0.01703 0.07676 D39 2.77877 0.02851 0.00000 -0.04734 -0.04713 2.73164 D40 1.29311 0.03887 0.00000 -0.00825 -0.00821 1.28490 D41 -3.09339 0.00348 0.00000 0.00911 0.00900 -3.08439 D42 -0.37436 0.00189 0.00000 -0.05536 -0.05515 -0.42951 Item Value Threshold Converged? Maximum Force 0.105040 0.000450 NO RMS Force 0.031806 0.000300 NO Maximum Displacement 0.095200 0.001800 NO RMS Displacement 0.036414 0.001200 NO Predicted change in Energy=-1.205857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138806 -0.809941 -2.143156 2 6 0 -0.582506 0.309151 -1.472489 3 6 0 0.588052 0.977087 -1.852807 4 6 0 1.482319 -0.321110 0.077935 5 6 0 0.152108 -0.757263 0.113533 6 6 0 -0.306446 -2.018263 -0.346106 7 1 0 -2.190274 -1.037037 -2.047755 8 1 0 -1.093414 0.658988 -0.593036 9 1 0 -0.585239 -0.078430 0.503861 10 1 0 0.412164 -2.745269 -0.694888 11 1 0 -1.225051 -2.438230 0.036051 12 1 0 -0.683164 -1.155444 -3.059458 13 1 0 0.712309 2.028758 -1.648629 14 1 0 1.102343 0.673468 -2.751342 15 1 0 2.250293 -0.992698 -0.273108 16 1 0 1.854081 0.371308 0.816525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418320 0.000000 3 C 2.501961 1.400352 0.000000 4 C 3.470231 2.657922 2.492548 0.000000 5 C 2.600362 2.047526 2.657915 1.400342 0.000000 6 C 2.319968 2.600347 3.470215 2.501963 1.418330 7 H 1.079934 2.174413 3.437120 4.303377 3.199405 8 H 2.136045 1.075571 2.124980 2.836406 2.014035 9 H 2.801472 2.013998 2.836303 2.124877 1.075570 10 H 2.872017 3.305074 3.902261 2.760260 2.161791 11 H 2.721709 3.199478 4.303430 3.437121 2.174446 12 H 1.080089 2.161860 2.760377 3.902392 3.305163 13 H 3.424821 2.159773 1.078490 3.015927 3.343794 14 H 2.755566 2.146370 1.078908 3.022975 3.340277 15 H 3.875110 3.340371 3.023003 1.078910 2.146463 16 H 4.371778 3.343712 3.015814 1.078501 2.159765 6 7 8 9 10 6 C 0.000000 7 H 2.721621 0.000000 8 H 2.801422 2.489139 0.000000 9 H 2.136146 3.163196 1.416055 0.000000 10 H 1.080087 3.394258 3.723723 3.089311 0.000000 11 H 1.079931 2.690212 3.163200 2.489349 1.819071 12 H 2.872047 1.819051 3.089289 3.723814 3.052618 13 H 4.371819 4.240683 2.500236 3.279800 4.877606 14 H 3.874953 3.776531 3.078935 3.742944 4.048841 15 H 2.755727 4.782256 3.743101 3.078930 2.574514 16 H 3.424856 5.152121 3.279840 2.500062 3.751873 11 12 13 14 15 11 H 0.000000 12 H 3.394312 0.000000 13 H 5.152231 3.751923 0.000000 14 H 4.782152 2.574468 1.790227 0.000000 15 H 3.776659 4.049124 3.658777 3.199304 0.000000 16 H 4.240719 4.877687 3.182415 3.658700 1.790195 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 1.160125 1.253118 -0.194121 2 6 0 1.023759 -0.014620 0.427068 3 6 0 1.246132 -1.247360 -0.198940 4 6 0 -1.246416 -1.247089 -0.198929 5 6 0 -1.023768 -0.014405 0.427070 6 6 0 -1.159843 1.253371 -0.194129 7 1 0 1.345289 2.135719 0.400007 8 1 0 0.708040 -0.026762 1.455187 9 1 0 -0.708015 -0.026774 1.455174 10 1 0 -1.526141 1.306519 -1.208815 11 1 0 -1.344924 2.136023 0.399943 12 1 0 1.526477 1.306323 -1.208787 13 1 0 1.591047 -2.097714 0.367694 14 1 0 1.599486 -1.267093 -1.218153 15 1 0 -1.599818 -1.266923 -1.218125 16 1 0 -1.591369 -2.097406 0.367757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3267429 3.8470509 2.3603330 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 227.9314974884 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= 7.15D-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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004199 0.000000 -0.000013 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) = -231.461920842 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 0.020750739 0.012752953 0.021456555 2 6 -0.022607282 0.075609968 -0.125468006 3 6 -0.056881322 -0.012621593 -0.017086373 4 6 -0.037438336 -0.040798203 0.024853768 5 6 0.081219201 -0.075086010 0.098667996 6 6 0.008264453 0.030914201 -0.005527887 7 1 0.006581108 -0.000585169 0.007717473 8 1 -0.012439134 0.019695342 -0.037467541 9 1 0.018938525 -0.025882773 0.030300262 10 1 -0.002263985 0.006104985 -0.002226767 11 1 0.000374278 0.008420429 -0.005676909 12 1 0.001846207 0.000155557 0.006633272 13 1 0.006722001 -0.008003553 0.019539891 14 1 0.000840113 -0.006897655 0.005532087 15 1 -0.005040256 0.001613520 -0.007142909 16 1 -0.008866308 0.014608001 -0.014104912 ------------------------------------------------------------------- Cartesian Forces: Max 0.125468006 RMS 0.034986034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089579300 RMS 0.027204576 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 --- -0.15688 0.00741 0.01817 0.01924 0.01995 Eigenvalues --- 0.03307 0.03657 0.03955 0.05036 0.05041 Eigenvalues --- 0.05209 0.05464 0.05558 0.05946 0.07364 Eigenvalues --- 0.07678 0.07766 0.07939 0.08146 0.08521 Eigenvalues --- 0.08683 0.10271 0.10899 0.12307 0.15977 Eigenvalues --- 0.15997 0.17544 0.21753 0.35955 0.36028 Eigenvalues --- 0.36028 0.36029 0.36035 0.36056 0.36058 Eigenvalues --- 0.36058 0.36075 0.36368 0.37010 0.38888 Eigenvalues --- 0.41437 0.436391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 D42 1 0.57170 -0.56965 -0.17238 0.17230 0.17222 D4 D35 D17 D20 D36 1 -0.17217 0.17159 -0.17151 -0.17146 0.17141 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06594 -0.06594 -0.02679 -0.15688 2 R2 -0.57170 0.57170 0.00000 0.00741 3 R3 0.00413 -0.00413 0.00000 0.01817 4 R4 0.00343 -0.00343 0.00000 0.01924 5 R5 -0.06563 0.06563 0.00906 0.01995 6 R6 0.00009 -0.00009 0.00000 0.03307 7 R7 0.56965 -0.56965 -0.02183 0.03657 8 R8 -0.00412 0.00412 0.00000 0.03955 9 R9 -0.00341 0.00341 0.02210 0.05036 10 R10 -0.06564 0.06564 -0.00056 0.05041 11 R11 -0.00341 0.00341 0.05627 0.05209 12 R12 -0.00410 0.00410 -0.00001 0.05464 13 R13 0.06594 -0.06594 0.02786 0.05558 14 R14 0.00008 -0.00008 -0.00212 0.05946 15 R15 0.00344 -0.00344 0.00002 0.07364 16 R16 0.00415 -0.00415 0.00136 0.07678 17 A1 0.11095 -0.11095 0.00519 0.07766 18 A2 -0.02458 0.02458 0.00000 0.07939 19 A3 -0.02797 0.02797 -0.00459 0.08146 20 A4 0.04451 -0.04451 -0.00317 0.08521 21 A5 0.00863 -0.00863 0.00001 0.08683 22 A6 -0.02485 0.02485 -0.00001 0.10271 23 A7 -0.00041 0.00041 -0.07450 0.10899 24 A8 -0.01282 0.01282 0.00000 0.12307 25 A9 0.01323 -0.01323 0.00113 0.15977 26 A10 -0.11155 0.11155 0.00001 0.15997 27 A11 0.03475 -0.03475 0.00000 0.17544 28 A12 0.02685 -0.02685 0.04062 0.21753 29 A13 -0.04500 0.04500 0.00175 0.35955 30 A14 -0.00749 0.00749 -0.00148 0.36028 31 A15 0.02884 -0.02884 -0.00001 0.36028 32 A16 -0.11154 0.11154 -0.00278 0.36029 33 A17 -0.00749 0.00749 -0.00101 0.36035 34 A18 -0.04507 0.04507 -0.00146 0.36056 35 A19 0.02690 -0.02690 -0.00014 0.36058 36 A20 0.03478 -0.03478 -0.00029 0.36058 37 A21 0.02879 -0.02879 -0.00594 0.36075 38 A22 -0.00040 0.00040 0.00000 0.36368 39 A23 0.01322 -0.01322 -0.02028 0.37010 40 A24 -0.01283 0.01283 0.00000 0.38888 41 A25 0.11096 -0.11096 -0.00002 0.41437 42 A26 0.00862 -0.00862 -0.05818 0.43639 43 A27 0.04444 -0.04444 0.000001000.00000 44 A28 -0.02791 0.02791 0.000001000.00000 45 A29 -0.02454 0.02454 0.000001000.00000 46 A30 -0.02491 0.02491 0.000001000.00000 47 D1 0.05624 -0.05624 0.000001000.00000 48 D2 0.05603 -0.05603 0.000001000.00000 49 D3 0.17238 -0.17238 0.000001000.00000 50 D4 0.17217 -0.17217 0.000001000.00000 51 D5 -0.01302 0.01302 0.000001000.00000 52 D6 -0.01324 0.01324 0.000001000.00000 53 D7 -0.00001 0.00001 0.000001000.00000 54 D8 -0.01083 0.01083 0.000001000.00000 55 D9 -0.00929 0.00929 0.000001000.00000 56 D10 0.00934 -0.00934 0.000001000.00000 57 D11 -0.00149 0.00149 0.000001000.00000 58 D12 0.00005 -0.00005 0.000001000.00000 59 D13 0.01077 -0.01077 0.000001000.00000 60 D14 -0.00006 0.00006 0.000001000.00000 61 D15 0.00148 -0.00148 0.000001000.00000 62 D16 0.05574 -0.05574 0.000001000.00000 63 D17 0.17151 -0.17151 0.000001000.00000 64 D18 -0.01293 0.01293 0.000001000.00000 65 D19 0.05569 -0.05569 0.000001000.00000 66 D20 0.17146 -0.17146 0.000001000.00000 67 D21 -0.01298 0.01298 0.000001000.00000 68 D22 0.00001 -0.00001 0.000001000.00000 69 D23 -0.00579 0.00579 0.000001000.00000 70 D24 -0.00337 0.00337 0.000001000.00000 71 D25 0.00332 -0.00332 0.000001000.00000 72 D26 -0.00248 0.00248 0.000001000.00000 73 D27 -0.00005 0.00005 0.000001000.00000 74 D28 0.00585 -0.00585 0.000001000.00000 75 D29 0.00006 -0.00006 0.000001000.00000 76 D30 0.00248 -0.00248 0.000001000.00000 77 D31 -0.05575 0.05575 0.000001000.00000 78 D32 -0.05557 0.05557 0.000001000.00000 79 D33 0.01295 -0.01295 0.000001000.00000 80 D34 0.01314 -0.01314 0.000001000.00000 81 D35 -0.17159 0.17159 0.000001000.00000 82 D36 -0.17141 0.17141 0.000001000.00000 83 D37 -0.05623 0.05623 0.000001000.00000 84 D38 0.01301 -0.01301 0.000001000.00000 85 D39 -0.17230 0.17230 0.000001000.00000 86 D40 -0.05615 0.05615 0.000001000.00000 87 D41 0.01309 -0.01309 0.000001000.00000 88 D42 -0.17222 0.17222 0.000001000.00000 RFO step: Lambda0=4.447846999D-03 Lambda=-8.08496806D-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)= 0.06940457 RMS(Int)= 0.00300368 Iteration 2 RMS(Cart)= 0.00401074 RMS(Int)= 0.00043818 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00043814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68024 -0.04427 0.00000 -0.03201 -0.03201 2.64823 R2 4.38410 0.06423 0.00000 0.21765 0.21766 4.60176 R3 2.04078 -0.00560 0.00000 -0.00409 -0.00409 2.03669 R4 2.04107 -0.00490 0.00000 -0.00355 -0.00355 2.03752 R5 2.64628 -0.07075 0.00000 -0.03166 -0.03166 2.61462 R6 2.03253 -0.01832 0.00000 -0.01171 -0.01171 2.02083 R7 4.71023 0.08958 0.00000 0.09719 0.09718 4.80741 R8 2.03805 -0.00333 0.00000 -0.00165 -0.00165 2.03640 R9 2.03884 -0.00227 0.00000 -0.00105 -0.00105 2.03779 R10 2.64626 -0.07076 0.00000 -0.03166 -0.03166 2.61460 R11 2.03884 -0.00227 0.00000 -0.00105 -0.00105 2.03779 R12 2.03807 -0.00334 0.00000 -0.00166 -0.00166 2.03641 R13 2.68025 -0.04427 0.00000 -0.03201 -0.03201 2.64824 R14 2.03253 -0.01832 0.00000 -0.01171 -0.01171 2.02083 R15 2.04107 -0.00490 0.00000 -0.00355 -0.00355 2.03752 R16 2.04077 -0.00560 0.00000 -0.00409 -0.00409 2.03668 A1 1.47460 0.03636 0.00000 0.04228 0.04157 1.51617 A2 2.10138 -0.00434 0.00000 -0.00256 -0.00293 2.09845 A3 2.08069 -0.00645 0.00000 -0.00533 -0.00451 2.07619 A4 1.74302 0.00996 0.00000 0.00751 0.00781 1.75082 A5 1.91684 -0.04087 0.00000 -0.05619 -0.05610 1.86074 A6 2.00249 0.00757 0.00000 0.01026 0.00995 2.01245 A7 2.18436 0.03571 0.00000 0.02624 0.02610 2.21046 A8 2.04538 -0.01697 0.00000 -0.01048 -0.01083 2.03454 A9 2.05329 -0.01913 0.00000 -0.01648 -0.01683 2.03646 A10 1.41122 0.02961 0.00000 0.06548 0.06481 1.47604 A11 2.10599 -0.00473 0.00000 -0.01000 -0.01095 2.09504 A12 2.08336 -0.00613 0.00000 -0.01093 -0.00974 2.07362 A13 1.89642 0.00714 0.00000 0.01043 0.01087 1.90729 A14 1.90447 -0.04107 0.00000 -0.05519 -0.05513 1.84934 A15 1.95753 0.01199 0.00000 0.00850 0.00811 1.96564 A16 1.41122 0.02960 0.00000 0.06548 0.06481 1.47603 A17 1.90450 -0.04107 0.00000 -0.05519 -0.05513 1.84937 A18 1.89627 0.00714 0.00000 0.01045 0.01089 1.90716 A19 2.08352 -0.00613 0.00000 -0.01095 -0.00976 2.07376 A20 2.10598 -0.00472 0.00000 -0.01000 -0.01096 2.09502 A21 1.95746 0.01199 0.00000 0.00852 0.00813 1.96558 A22 2.18436 0.03571 0.00000 0.02623 0.02610 2.21046 A23 2.05314 -0.01912 0.00000 -0.01647 -0.01681 2.03633 A24 2.04552 -0.01698 0.00000 -0.01049 -0.01085 2.03467 A25 1.47461 0.03637 0.00000 0.04228 0.04158 1.51618 A26 1.91681 -0.04086 0.00000 -0.05619 -0.05610 1.86071 A27 1.74312 0.00996 0.00000 0.00751 0.00781 1.75092 A28 2.08057 -0.00645 0.00000 -0.00533 -0.00451 2.07606 A29 2.10142 -0.00435 0.00000 -0.00257 -0.00294 2.09849 A30 2.00254 0.00757 0.00000 0.01027 0.00996 2.01249 D1 1.83713 -0.05430 0.00000 -0.10666 -0.10687 1.73026 D2 -1.28496 -0.03029 0.00000 -0.06099 -0.06095 -1.34591 D3 -2.73177 -0.02164 0.00000 -0.07344 -0.07376 -2.80553 D4 0.42933 0.00236 0.00000 -0.02777 -0.02784 0.40149 D5 -0.07682 -0.02702 0.00000 -0.06517 -0.06525 -0.14206 D6 3.08428 -0.00302 0.00000 -0.01950 -0.01933 3.06495 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07870 -0.00248 0.00000 -0.00442 -0.00368 -2.08238 D9 2.09356 0.00076 0.00000 0.00345 0.00387 2.09744 D10 -2.09351 -0.00076 0.00000 -0.00346 -0.00388 -2.09739 D11 2.11097 -0.00324 0.00000 -0.00788 -0.00756 2.10341 D12 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D13 2.07884 0.00248 0.00000 0.00442 0.00368 2.08252 D14 0.00013 -0.00001 0.00000 0.00000 0.00000 0.00013 D15 -2.11079 0.00324 0.00000 0.00787 0.00756 -2.10323 D16 -1.80527 0.05676 0.00000 0.09478 0.09495 -1.71032 D17 2.62201 0.03159 0.00000 0.04534 0.04570 2.66771 D18 0.05984 0.02558 0.00000 0.06674 0.06670 0.12654 D19 1.31674 0.03268 0.00000 0.04899 0.04904 1.36578 D20 -0.53917 0.00751 0.00000 -0.00045 -0.00020 -0.53937 D21 -3.10134 0.00151 0.00000 0.02094 0.02080 -3.08054 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06018 0.00251 0.00000 0.00839 0.00720 2.06738 D24 -2.08388 -0.00384 0.00000 -0.00893 -0.00984 -2.09372 D25 2.08390 0.00384 0.00000 0.00894 0.00985 2.09375 D26 -2.13911 0.00635 0.00000 0.01733 0.01706 -2.12205 D27 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D28 -2.06001 -0.00252 0.00000 -0.00841 -0.00723 -2.06723 D29 0.00017 -0.00001 0.00000 -0.00002 -0.00002 0.00015 D30 2.13930 -0.00635 0.00000 -0.01734 -0.01706 2.12224 D31 1.80525 -0.05676 0.00000 -0.09478 -0.09494 1.71031 D32 -1.31670 -0.03269 0.00000 -0.04901 -0.04907 -1.36578 D33 -0.05989 -0.02558 0.00000 -0.06673 -0.06670 -0.12659 D34 3.10133 -0.00151 0.00000 -0.02097 -0.02083 3.08051 D35 -2.62220 -0.03159 0.00000 -0.04532 -0.04568 -2.66788 D36 0.53903 -0.00751 0.00000 0.00044 0.00019 0.53922 D37 -1.83714 0.05430 0.00000 0.10665 0.10687 -1.73027 D38 0.07676 0.02702 0.00000 0.06518 0.06525 0.14201 D39 2.73164 0.02164 0.00000 0.07343 0.07375 2.80539 D40 1.28490 0.03029 0.00000 0.06101 0.06097 1.34587 D41 -3.08439 0.00302 0.00000 0.01953 0.01936 -3.06503 D42 -0.42951 -0.00236 0.00000 0.02779 0.02785 -0.40166 Item Value Threshold Converged? Maximum Force 0.089579 0.000450 NO RMS Force 0.027205 0.000300 NO Maximum Displacement 0.297192 0.001800 NO RMS Displacement 0.071340 0.001200 NO Predicted change in Energy=-9.039646D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158752 -0.772152 -2.182859 2 6 0 -0.626042 0.367166 -1.564762 3 6 0 0.571601 0.988903 -1.870440 4 6 0 1.484324 -0.336074 0.100136 5 6 0 0.192750 -0.821437 0.202995 6 6 0 -0.285063 -2.040455 -0.296588 7 1 0 -2.209473 -0.995685 -2.095620 8 1 0 -1.174532 0.762500 -0.736248 9 1 0 -0.527196 -0.176957 0.661128 10 1 0 0.418357 -2.750133 -0.701664 11 1 0 -1.197240 -2.465097 0.089668 12 1 0 -0.676621 -1.160836 -3.065472 13 1 0 0.696734 2.042079 -1.679597 14 1 0 1.124814 0.655200 -2.733828 15 1 0 2.250406 -0.978533 -0.303855 16 1 0 1.864701 0.346585 0.842135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401382 0.000000 3 C 2.488583 1.383599 0.000000 4 C 3.519671 2.778502 2.543973 0.000000 5 C 2.742497 2.282140 2.778487 1.383589 0.000000 6 C 2.435148 2.742475 3.519644 2.488581 1.401390 7 H 1.077771 2.155557 3.423984 4.347478 3.329364 8 H 2.109049 1.069376 2.094428 2.995984 2.293577 9 H 2.973447 2.293562 2.995900 2.094336 1.069375 10 H 2.931488 3.399009 3.920448 2.758051 2.142236 11 H 2.834065 3.329432 4.347521 3.423979 2.155582 12 H 1.078208 2.142307 2.758176 3.920584 3.399099 13 H 3.408225 2.137348 1.077617 3.073005 3.463795 14 H 2.748741 2.124894 1.078351 3.023776 3.416742 15 H 3.898155 3.416833 3.023803 1.078352 2.124977 16 H 4.420796 3.463724 3.072905 1.077624 2.137334 6 7 8 9 10 6 C 0.000000 7 H 2.833975 0.000000 8 H 2.973384 2.451573 0.000000 9 H 2.109141 3.331671 1.803964 0.000000 10 H 1.078207 3.453504 3.857083 3.061456 0.000000 11 H 1.077767 2.821218 3.331672 2.451757 1.821430 12 H 2.931512 1.821407 3.061441 3.857187 3.051627 13 H 4.420828 4.224585 2.455375 3.449799 4.898892 14 H 3.898005 3.774943 3.047758 3.866180 4.028035 15 H 2.748879 4.806375 3.866311 3.047752 2.579385 16 H 3.408245 5.199133 3.449815 2.455205 3.750319 11 12 13 14 15 11 H 0.000000 12 H 3.453556 0.000000 13 H 5.199237 3.750389 0.000000 14 H 4.806279 2.579368 1.793903 0.000000 15 H 3.775049 4.028306 3.664786 3.137006 0.000000 16 H 4.224600 4.898982 3.255454 3.664722 1.793878 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 1.217654 1.245597 -0.192301 2 6 0 1.141068 -0.010940 0.423426 3 6 0 1.271906 -1.242394 -0.193621 4 6 0 -1.272067 -1.242247 -0.193614 5 6 0 -1.141072 -0.010817 0.423428 6 6 0 -1.217493 1.245735 -0.192308 7 1 0 1.410684 2.127518 0.396380 8 1 0 0.901987 -0.019104 1.465702 9 1 0 -0.901976 -0.019152 1.465697 10 1 0 -1.525713 1.303537 -1.223904 11 1 0 -1.410534 2.127685 0.396318 12 1 0 1.525915 1.303502 -1.223880 13 1 0 1.627661 -2.091387 0.366654 14 1 0 1.568402 -1.275509 -1.229881 15 1 0 -1.568604 -1.275484 -1.229860 16 1 0 -1.627794 -2.091221 0.366720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3566332 3.5248559 2.2438296 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 224.6855373398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000961 0.000000 -0.000025 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) = -231.525272446 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 0.019592334 0.013339220 0.017069136 2 6 -0.016809541 0.030767106 -0.068287127 3 6 -0.027676830 -0.011172203 -0.012656257 4 6 -0.017675034 -0.025645896 0.008902806 5 6 0.036978635 -0.047300551 0.047825934 6 6 0.010062923 0.027208520 -0.003532793 7 1 0.005607280 -0.002630213 0.007656728 8 1 -0.007767352 0.008917250 -0.009472446 9 1 0.002817857 -0.006478366 0.013405863 10 1 -0.002748872 0.003619429 -0.003187343 11 1 -0.001080055 0.007070968 -0.006773544 12 1 0.001091246 -0.001936567 0.005088923 13 1 0.006159201 -0.006847431 0.017502889 14 1 0.002282326 -0.005005332 0.005272606 15 1 -0.003116794 0.002809763 -0.006364977 16 1 -0.007717325 0.013284301 -0.012450396 ------------------------------------------------------------------- Cartesian Forces: Max 0.068287127 RMS 0.018932588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032020921 RMS 0.012381007 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 --- -0.17286 0.00680 0.01823 0.01930 0.02043 Eigenvalues --- 0.02898 0.03275 0.04363 0.05173 0.05445 Eigenvalues --- 0.05676 0.05708 0.05994 0.07082 0.07246 Eigenvalues --- 0.07735 0.07891 0.07925 0.08267 0.08319 Eigenvalues --- 0.08465 0.10232 0.12239 0.15914 0.15967 Eigenvalues --- 0.16153 0.17758 0.32406 0.36011 0.36028 Eigenvalues --- 0.36028 0.36028 0.36049 0.36055 0.36058 Eigenvalues --- 0.36058 0.36362 0.36368 0.39210 0.39610 Eigenvalues --- 0.41601 0.497551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 D42 1 0.57567 -0.57280 -0.17046 0.17038 0.16973 D4 D35 D17 D20 D36 1 -0.16968 0.16796 -0.16788 -0.16782 0.16776 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06620 -0.06620 -0.01173 -0.17286 2 R2 -0.57567 0.57567 0.00000 0.00680 3 R3 0.00417 -0.00417 0.00000 0.01823 4 R4 0.00347 -0.00347 -0.00001 0.01930 5 R5 -0.06573 0.06573 0.00042 0.02043 6 R6 0.00011 -0.00011 -0.01805 0.02898 7 R7 0.57280 -0.57280 0.00000 0.03275 8 R8 -0.00414 0.00414 0.00000 0.04363 9 R9 -0.00343 0.00343 0.01134 0.05173 10 R10 -0.06573 0.06573 0.00001 0.05445 11 R11 -0.00342 0.00342 0.00451 0.05676 12 R12 -0.00412 0.00412 0.00000 0.05708 13 R13 0.06620 -0.06620 -0.00199 0.05994 14 R14 0.00011 -0.00011 0.00159 0.07082 15 R15 0.00347 -0.00347 0.00001 0.07246 16 R16 0.00419 -0.00419 0.00000 0.07735 17 A1 0.11101 -0.11101 0.00423 0.07891 18 A2 -0.02735 0.02735 0.00280 0.07925 19 A3 -0.02552 0.02552 -0.00049 0.08267 20 A4 0.04434 -0.04434 0.00001 0.08319 21 A5 0.00830 -0.00830 -0.00827 0.08465 22 A6 -0.02328 0.02328 0.00000 0.10232 23 A7 -0.00043 0.00043 0.00000 0.12239 24 A8 -0.01268 0.01268 0.00867 0.15914 25 A9 0.01313 -0.01313 0.00004 0.15967 26 A10 -0.11162 0.11162 -0.01924 0.16153 27 A11 0.04001 -0.04001 0.00000 0.17758 28 A12 0.02607 -0.02607 0.01439 0.32406 29 A13 -0.04518 0.04518 -0.00254 0.36011 30 A14 -0.00762 0.00762 -0.00164 0.36028 31 A15 0.02821 -0.02821 -0.00002 0.36028 32 A16 -0.11161 0.11161 -0.00029 0.36028 33 A17 -0.00763 0.00763 -0.00231 0.36049 34 A18 -0.04524 0.04524 0.00058 0.36055 35 A19 0.02612 -0.02612 -0.00012 0.36058 36 A20 0.04005 -0.04005 0.00010 0.36058 37 A21 0.02815 -0.02815 0.00204 0.36362 38 A22 -0.00042 0.00042 -0.00004 0.36368 39 A23 0.01312 -0.01312 0.00000 0.39210 40 A24 -0.01269 0.01269 -0.00387 0.39610 41 A25 0.11101 -0.11101 -0.00001 0.41601 42 A26 0.00828 -0.00828 -0.04556 0.49755 43 A27 0.04428 -0.04428 0.000001000.00000 44 A28 -0.02547 0.02547 0.000001000.00000 45 A29 -0.02731 0.02731 0.000001000.00000 46 A30 -0.02334 0.02334 0.000001000.00000 47 D1 0.05578 -0.05578 0.000001000.00000 48 D2 0.05500 -0.05500 0.000001000.00000 49 D3 0.17046 -0.17046 0.000001000.00000 50 D4 0.16968 -0.16968 0.000001000.00000 51 D5 -0.01326 0.01326 0.000001000.00000 52 D6 -0.01404 0.01404 0.000001000.00000 53 D7 -0.00001 0.00001 0.000001000.00000 54 D8 -0.00873 0.00873 0.000001000.00000 55 D9 -0.00605 0.00605 0.000001000.00000 56 D10 0.00609 -0.00609 0.000001000.00000 57 D11 -0.00264 0.00264 0.000001000.00000 58 D12 0.00005 -0.00005 0.000001000.00000 59 D13 0.00867 -0.00867 0.000001000.00000 60 D14 -0.00006 0.00006 0.000001000.00000 61 D15 0.00263 -0.00263 0.000001000.00000 62 D16 0.05488 -0.05488 0.000001000.00000 63 D17 0.16788 -0.16788 0.000001000.00000 64 D18 -0.01322 0.01322 0.000001000.00000 65 D19 0.05481 -0.05481 0.000001000.00000 66 D20 0.16782 -0.16782 0.000001000.00000 67 D21 -0.01329 0.01329 0.000001000.00000 68 D22 0.00001 -0.00001 0.000001000.00000 69 D23 -0.00371 0.00371 0.000001000.00000 70 D24 0.00050 -0.00050 0.000001000.00000 71 D25 -0.00055 0.00055 0.000001000.00000 72 D26 -0.00427 0.00427 0.000001000.00000 73 D27 -0.00005 0.00005 0.000001000.00000 74 D28 0.00378 -0.00378 0.000001000.00000 75 D29 0.00006 -0.00006 0.000001000.00000 76 D30 0.00427 -0.00427 0.000001000.00000 77 D31 -0.05489 0.05489 0.000001000.00000 78 D32 -0.05469 0.05469 0.000001000.00000 79 D33 0.01324 -0.01324 0.000001000.00000 80 D34 0.01344 -0.01344 0.000001000.00000 81 D35 -0.16796 0.16796 0.000001000.00000 82 D36 -0.16776 0.16776 0.000001000.00000 83 D37 -0.05577 0.05577 0.000001000.00000 84 D38 0.01324 -0.01324 0.000001000.00000 85 D39 -0.17038 0.17038 0.000001000.00000 86 D40 -0.05512 0.05512 0.000001000.00000 87 D41 0.01389 -0.01389 0.000001000.00000 88 D42 -0.16973 0.16973 0.000001000.00000 RFO step: Lambda0=7.929278044D-04 Lambda=-1.74027173D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05824177 RMS(Int)= 0.00315710 Iteration 2 RMS(Cart)= 0.00331701 RMS(Int)= 0.00123569 Iteration 3 RMS(Cart)= 0.00001673 RMS(Int)= 0.00123564 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64823 -0.03133 0.00000 -0.02875 -0.02875 2.61948 R2 4.60176 0.01935 0.00000 0.00693 0.00673 4.60849 R3 2.03669 -0.00430 0.00000 -0.00687 -0.00687 2.02982 R4 2.03752 -0.00298 0.00000 -0.00398 -0.00398 2.03353 R5 2.61462 -0.03202 0.00000 -0.02114 -0.02114 2.59348 R6 2.02083 -0.00006 0.00000 0.01792 0.01792 2.03874 R7 4.80741 0.02948 0.00000 -0.09531 -0.09511 4.71231 R8 2.03640 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R9 2.03779 -0.00150 0.00000 -0.00129 -0.00129 2.03650 R10 2.61460 -0.03202 0.00000 -0.02113 -0.02113 2.59347 R11 2.03779 -0.00150 0.00000 -0.00129 -0.00129 2.03650 R12 2.03641 -0.00288 0.00000 -0.00406 -0.00406 2.03235 R13 2.64824 -0.03134 0.00000 -0.02876 -0.02876 2.61949 R14 2.02083 -0.00006 0.00000 0.01792 0.01792 2.03874 R15 2.03752 -0.00298 0.00000 -0.00398 -0.00398 2.03353 R16 2.03668 -0.00430 0.00000 -0.00687 -0.00687 2.02981 A1 1.51617 0.01462 0.00000 0.03718 0.04043 1.55660 A2 2.09845 -0.00199 0.00000 0.00370 0.00372 2.10217 A3 2.07619 -0.00110 0.00000 0.01046 0.01032 2.08651 A4 1.75082 0.00224 0.00000 -0.04919 -0.05083 1.69999 A5 1.86074 -0.01932 0.00000 -0.04525 -0.04661 1.81413 A6 2.01245 0.00396 0.00000 0.01231 0.01036 2.02281 A7 2.21046 0.00353 0.00000 -0.05201 -0.05354 2.15692 A8 2.03454 -0.00254 0.00000 0.02216 0.02093 2.05548 A9 2.03646 -0.00174 0.00000 0.02463 0.02327 2.05973 A10 1.47604 0.01240 0.00000 0.05723 0.06040 1.53644 A11 2.09504 -0.00129 0.00000 0.00757 0.00811 2.10315 A12 2.07362 -0.00135 0.00000 0.00955 0.00994 2.08356 A13 1.90729 -0.00176 0.00000 -0.06339 -0.06598 1.84131 A14 1.84934 -0.02007 0.00000 -0.05116 -0.05240 1.79694 A15 1.96564 0.00745 0.00000 0.01635 0.01340 1.97904 A16 1.47603 0.01240 0.00000 0.05724 0.06041 1.53644 A17 1.84937 -0.02007 0.00000 -0.05116 -0.05240 1.79697 A18 1.90716 -0.00176 0.00000 -0.06334 -0.06593 1.84123 A19 2.07376 -0.00135 0.00000 0.00948 0.00987 2.08363 A20 2.09502 -0.00129 0.00000 0.00755 0.00810 2.10312 A21 1.96558 0.00745 0.00000 0.01639 0.01344 1.97902 A22 2.21046 0.00353 0.00000 -0.05201 -0.05354 2.15692 A23 2.03633 -0.00172 0.00000 0.02470 0.02334 2.05967 A24 2.03467 -0.00256 0.00000 0.02209 0.02087 2.05554 A25 1.51618 0.01462 0.00000 0.03716 0.04041 1.55660 A26 1.86071 -0.01932 0.00000 -0.04524 -0.04659 1.81412 A27 1.75092 0.00223 0.00000 -0.04920 -0.05084 1.70008 A28 2.07606 -0.00110 0.00000 0.01050 0.01036 2.08642 A29 2.09849 -0.00199 0.00000 0.00368 0.00370 2.10218 A30 2.01249 0.00396 0.00000 0.01231 0.01036 2.02285 D1 1.73026 -0.02613 0.00000 -0.10948 -0.10878 1.62147 D2 -1.34591 -0.01178 0.00000 -0.01139 -0.01152 -1.35743 D3 -2.80553 -0.01513 0.00000 -0.14464 -0.14380 -2.94933 D4 0.40149 -0.00078 0.00000 -0.04655 -0.04654 0.35495 D5 -0.14206 -0.01203 0.00000 -0.07961 -0.07955 -0.22162 D6 3.06495 0.00232 0.00000 0.01848 0.01771 3.08266 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D8 -2.08238 -0.00138 0.00000 -0.01783 -0.01728 -2.09966 D9 2.09744 0.00069 0.00000 0.00830 0.00763 2.10507 D10 -2.09739 -0.00068 0.00000 -0.00830 -0.00763 -2.10501 D11 2.10341 -0.00206 0.00000 -0.02615 -0.02492 2.07849 D12 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D13 2.08252 0.00137 0.00000 0.01782 0.01727 2.09979 D14 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 D15 -2.10323 0.00206 0.00000 0.02611 0.02489 -2.07835 D16 -1.71032 0.02723 0.00000 0.10112 0.09964 -1.61069 D17 2.66771 0.02222 0.00000 0.14071 0.13969 2.80740 D18 0.12654 0.01098 0.00000 0.07430 0.07399 0.20053 D19 1.36578 0.01284 0.00000 0.00285 0.00207 1.36785 D20 -0.53937 0.00783 0.00000 0.04244 0.04212 -0.49725 D21 -3.08054 -0.00341 0.00000 -0.02397 -0.02358 -3.10411 D22 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D23 2.06738 0.00105 0.00000 0.02315 0.02225 2.08963 D24 -2.09372 -0.00279 0.00000 -0.02217 -0.02095 -2.11466 D25 2.09375 0.00280 0.00000 0.02220 0.02098 2.11473 D26 -2.12205 0.00384 0.00000 0.04534 0.04322 -2.07883 D27 0.00004 0.00000 0.00000 0.00002 0.00002 0.00005 D28 -2.06723 -0.00105 0.00000 -0.02321 -0.02230 -2.08953 D29 0.00015 -0.00001 0.00000 -0.00006 -0.00006 0.00009 D30 2.12224 -0.00385 0.00000 -0.04538 -0.04326 2.07898 D31 1.71031 -0.02723 0.00000 -0.10111 -0.09963 1.61067 D32 -1.36578 -0.01284 0.00000 -0.00291 -0.00213 -1.36791 D33 -0.12659 -0.01098 0.00000 -0.07430 -0.07400 -0.20059 D34 3.08051 0.00341 0.00000 0.02390 0.02351 3.10402 D35 -2.66788 -0.02221 0.00000 -0.14065 -0.13963 -2.80751 D36 0.53922 -0.00783 0.00000 -0.04245 -0.04212 0.49710 D37 -1.73027 0.02613 0.00000 0.10947 0.10877 -1.62149 D38 0.14201 0.01203 0.00000 0.07961 0.07955 0.22157 D39 2.80539 0.01513 0.00000 0.14465 0.14381 2.94920 D40 1.34587 0.01178 0.00000 0.01144 0.01157 1.35744 D41 -3.06503 -0.00232 0.00000 -0.01842 -0.01765 -3.08268 D42 -0.40166 0.00078 0.00000 0.04662 0.04661 -0.35505 Item Value Threshold Converged? Maximum Force 0.032021 0.000450 NO RMS Force 0.012381 0.000300 NO Maximum Displacement 0.187414 0.001800 NO RMS Displacement 0.059614 0.001200 NO Predicted change in Energy=-2.663379D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141577 -0.751448 -2.179183 2 6 0 -0.672636 0.411771 -1.588858 3 6 0 0.559281 0.954900 -1.855133 4 6 0 1.453949 -0.343853 0.076467 5 6 0 0.188207 -0.837880 0.269692 6 6 0 -0.266595 -2.021602 -0.290159 7 1 0 -2.171298 -1.038397 -2.073824 8 1 0 -1.244472 0.827829 -0.774098 9 1 0 -0.533739 -0.203825 0.760303 10 1 0 0.437034 -2.701297 -0.738389 11 1 0 -1.196955 -2.452782 0.029640 12 1 0 -0.624079 -1.161149 -3.029084 13 1 0 0.762135 1.986081 -1.626767 14 1 0 1.134218 0.579544 -2.685753 15 1 0 2.202345 -0.970855 -0.379760 16 1 0 1.862951 0.388037 0.750037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386171 0.000000 3 C 2.430956 1.372410 0.000000 4 C 3.462780 2.804753 2.493645 0.000000 5 C 2.787971 2.399351 2.804752 1.372406 0.000000 6 C 2.438707 2.787973 3.462770 2.430952 1.386173 7 H 1.074135 2.141067 3.387789 4.271833 3.331597 8 H 2.116357 1.078857 2.106729 3.062315 2.432417 9 H 3.051219 2.432449 3.062326 2.106690 1.078857 10 H 2.893062 3.412603 3.824897 2.693632 2.133182 11 H 2.788638 3.331683 4.271888 3.387782 2.141076 12 H 1.076099 2.133234 2.693726 3.824999 3.412657 13 H 3.379844 2.130365 1.075470 2.967862 3.449739 14 H 2.684660 2.120389 1.077671 2.929975 3.411551 15 H 3.803666 3.411611 2.930003 1.077670 2.120429 16 H 4.348097 3.449667 2.967794 1.075473 2.130345 6 7 8 9 10 6 C 0.000000 7 H 2.788556 0.000000 8 H 3.051179 2.455828 0.000000 9 H 2.116400 3.377926 1.980868 0.000000 10 H 1.076100 3.369275 3.909408 3.070155 0.000000 11 H 1.074131 2.715583 3.377967 2.455918 1.822512 12 H 2.893074 1.822491 3.070159 3.909486 2.957245 13 H 4.348140 4.237022 2.468818 3.488994 4.781884 14 H 3.803565 3.730768 3.061738 3.907820 3.878429 15 H 2.684727 4.690753 3.907853 3.061738 2.497872 16 H 3.379843 5.126800 3.488909 2.468711 3.713845 11 12 13 14 15 11 H 0.000000 12 H 3.369316 0.000000 13 H 5.126911 3.713911 0.000000 14 H 4.690707 2.497898 1.799513 0.000000 15 H 3.730811 3.878633 3.517485 2.976951 0.000000 16 H 4.237010 4.781951 3.068345 3.517440 1.799506 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 1.219372 1.216453 -0.200915 2 6 0 1.199677 -0.006712 0.450967 3 6 0 1.246807 -1.214348 -0.199344 4 6 0 -1.246838 -1.214320 -0.199330 5 6 0 -1.199674 -0.006681 0.450965 6 6 0 -1.219336 1.216476 -0.200936 7 1 0 1.357765 2.126264 0.353032 8 1 0 0.990419 -0.008945 1.509333 9 1 0 -0.990449 -0.008972 1.509338 10 1 0 -1.478588 1.257418 -1.244537 11 1 0 -1.357817 2.126297 0.352965 12 1 0 1.478657 1.257503 -1.244503 13 1 0 1.534191 -2.107005 0.327165 14 1 0 1.488437 -1.240371 -1.249255 15 1 0 -1.488514 -1.240430 -1.249227 16 1 0 -1.534154 -2.106964 0.327243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4573315 3.4860904 2.2754458 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 225.4123531828 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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000934 0.000001 -0.000022 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) = -231.554319304 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 0.008089606 0.006635208 0.017044832 2 6 -0.014301990 0.013322942 -0.044680713 3 6 -0.007389480 -0.000668050 -0.002642169 4 6 -0.004263509 -0.005185405 0.004098846 5 6 0.019198335 -0.035300442 0.027639805 6 6 -0.000974593 0.019817376 -0.002546497 7 1 0.002587574 -0.002171094 0.004270152 8 1 -0.002450830 0.004486409 -0.011326412 9 1 0.006146264 -0.008006945 0.007244261 10 1 -0.001920335 0.002663420 -0.002656416 11 1 -0.001267451 0.003419154 -0.004047839 12 1 0.001052130 -0.001636967 0.003749114 13 1 0.004175960 -0.005096331 0.012796289 14 1 0.000674918 -0.003897004 0.004464606 15 1 -0.003441346 0.002068619 -0.004415398 16 1 -0.005915254 0.009549110 -0.008992461 ------------------------------------------------------------------- Cartesian Forces: Max 0.044680713 RMS 0.011699634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019404864 RMS 0.007935273 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 --- -0.22074 0.00647 0.01192 0.01815 0.01967 Eigenvalues --- 0.02229 0.03478 0.04491 0.05443 0.05717 Eigenvalues --- 0.05747 0.05935 0.06399 0.07291 0.07303 Eigenvalues --- 0.07643 0.07820 0.08100 0.08128 0.08304 Eigenvalues --- 0.08511 0.09967 0.12608 0.15770 0.15771 Eigenvalues --- 0.16192 0.17603 0.32360 0.36023 0.36028 Eigenvalues --- 0.36028 0.36029 0.36055 0.36058 0.36058 Eigenvalues --- 0.36062 0.36368 0.38860 0.39303 0.40659 Eigenvalues --- 0.41475 0.495371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.56331 -0.56059 0.18605 0.18604 -0.17798 R5 D35 D17 D20 D36 1 -0.17798 -0.14756 0.14754 0.13895 -0.13894 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06547 0.18605 0.00110 -0.22074 2 R2 -0.57253 -0.56059 -0.00001 0.00647 3 R3 0.00406 -0.00112 -0.03409 0.01192 4 R4 0.00339 -0.00099 0.00000 0.01815 5 R5 -0.06659 -0.17798 0.00000 0.01967 6 R6 0.00003 0.01977 0.01250 0.02229 7 R7 0.57504 0.56331 0.00000 0.03478 8 R8 -0.00423 -0.00249 0.00000 0.04491 9 R9 -0.00348 0.00091 -0.01720 0.05443 10 R10 -0.06659 -0.17798 0.00222 0.05717 11 R11 -0.00348 0.00091 0.00000 0.05747 12 R12 -0.00421 -0.00249 0.00000 0.05935 13 R13 0.06547 0.18604 0.00044 0.06399 14 R14 0.00003 0.01976 0.00222 0.07291 15 R15 0.00339 -0.00099 0.00006 0.07303 16 R16 0.00408 -0.00111 -0.00001 0.07643 17 A1 0.11190 0.10989 0.00835 0.07820 18 A2 -0.02403 -0.02036 0.00000 0.08100 19 A3 -0.02225 -0.02706 0.00079 0.08128 20 A4 0.04070 -0.00190 -0.00346 0.08304 21 A5 0.00835 0.02302 -0.00499 0.08511 22 A6 -0.01894 -0.00604 0.00000 0.09967 23 A7 -0.00023 -0.04478 0.00000 0.12608 24 A8 -0.01287 0.02430 0.00892 0.15770 25 A9 0.01293 0.01896 0.00229 0.15771 26 A10 -0.10953 -0.10915 -0.02204 0.16192 27 A11 0.03662 0.03209 0.00000 0.17603 28 A12 0.02313 0.03040 0.02084 0.32360 29 A13 -0.04156 -0.02047 -0.00312 0.36023 30 A14 -0.01104 -0.00272 -0.00005 0.36028 31 A15 0.02375 0.00683 -0.00005 0.36028 32 A16 -0.10953 -0.10914 -0.00042 0.36029 33 A17 -0.01106 -0.00272 -0.00047 0.36055 34 A18 -0.04163 -0.02051 -0.00030 0.36058 35 A19 0.02319 0.03041 -0.00008 0.36058 36 A20 0.03667 0.03210 -0.00259 0.36062 37 A21 0.02369 0.00682 0.00000 0.36368 38 A22 -0.00022 -0.04479 -0.01442 0.38860 39 A23 0.01291 0.01899 0.00000 0.39303 40 A24 -0.01288 0.02427 -0.00636 0.40659 41 A25 0.11191 0.10988 0.00001 0.41475 42 A26 0.00833 0.02303 -0.05038 0.49537 43 A27 0.04063 -0.00193 0.000001000.00000 44 A28 -0.02219 -0.02703 0.000001000.00000 45 A29 -0.02399 -0.02036 0.000001000.00000 46 A30 -0.01900 -0.00607 0.000001000.00000 47 D1 0.05709 0.05583 0.000001000.00000 48 D2 0.05723 0.06484 0.000001000.00000 49 D3 0.16893 0.11723 0.000001000.00000 50 D4 0.16906 0.12625 0.000001000.00000 51 D5 -0.01480 -0.03120 0.000001000.00000 52 D6 -0.01467 -0.02219 0.000001000.00000 53 D7 0.00000 0.00001 0.000001000.00000 54 D8 -0.00928 -0.00557 0.000001000.00000 55 D9 -0.00582 -0.00500 0.000001000.00000 56 D10 0.00586 0.00502 0.000001000.00000 57 D11 -0.00341 -0.00055 0.000001000.00000 58 D12 0.00005 0.00002 0.000001000.00000 59 D13 0.00922 0.00556 0.000001000.00000 60 D14 -0.00005 -0.00002 0.000001000.00000 61 D15 0.00341 0.00055 0.000001000.00000 62 D16 0.06158 0.06213 0.000001000.00000 63 D17 0.17123 0.14754 0.000001000.00000 64 D18 -0.01134 -0.00024 0.000001000.00000 65 D19 0.05920 0.05354 0.000001000.00000 66 D20 0.16885 0.13895 0.000001000.00000 67 D21 -0.01372 -0.00883 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00400 0.00430 0.000001000.00000 70 D24 0.00018 0.00215 0.000001000.00000 71 D25 -0.00023 -0.00216 0.000001000.00000 72 D26 -0.00423 0.00214 0.000001000.00000 73 D27 -0.00005 -0.00001 0.000001000.00000 74 D28 0.00405 -0.00429 0.000001000.00000 75 D29 0.00005 0.00001 0.000001000.00000 76 D30 0.00423 -0.00214 0.000001000.00000 77 D31 -0.06159 -0.06212 0.000001000.00000 78 D32 -0.05908 -0.05350 0.000001000.00000 79 D33 0.01136 0.00025 0.000001000.00000 80 D34 0.01387 0.00887 0.000001000.00000 81 D35 -0.17131 -0.14756 0.000001000.00000 82 D36 -0.16880 -0.13894 0.000001000.00000 83 D37 -0.05709 -0.05584 0.000001000.00000 84 D38 0.01478 0.03118 0.000001000.00000 85 D39 -0.16884 -0.11721 0.000001000.00000 86 D40 -0.05735 -0.06488 0.000001000.00000 87 D41 0.01452 0.02214 0.000001000.00000 88 D42 -0.16911 -0.12624 0.000001000.00000 RFO step: Lambda0=5.523112297D-06 Lambda=-3.89646893D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.07439576 RMS(Int)= 0.00356431 Iteration 2 RMS(Cart)= 0.00431831 RMS(Int)= 0.00130639 Iteration 3 RMS(Cart)= 0.00002072 RMS(Int)= 0.00130628 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00130628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61948 -0.01715 0.00000 -0.01039 -0.01038 2.60910 R2 4.60849 0.00938 0.00000 -0.09869 -0.09853 4.50996 R3 2.02982 -0.00148 0.00000 -0.00189 -0.00189 2.02793 R4 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02931 R5 2.59348 -0.00934 0.00000 0.00528 0.00528 2.59876 R6 2.03874 -0.00552 0.00000 -0.00586 -0.00586 2.03288 R7 4.71231 0.01170 0.00000 -0.15279 -0.15294 4.55936 R8 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R9 2.03650 -0.00172 0.00000 -0.00484 -0.00484 2.03167 R10 2.59347 -0.00934 0.00000 0.00530 0.00529 2.59876 R11 2.03650 -0.00172 0.00000 -0.00484 -0.00484 2.03166 R12 2.03235 -0.00138 0.00000 -0.00250 -0.00250 2.02985 R13 2.61949 -0.01715 0.00000 -0.01039 -0.01038 2.60910 R14 2.03874 -0.00552 0.00000 -0.00586 -0.00586 2.03288 R15 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02931 R16 2.02981 -0.00148 0.00000 -0.00189 -0.00189 2.02792 A1 1.55660 0.01071 0.00000 0.06140 0.06352 1.62012 A2 2.10217 -0.00063 0.00000 0.00904 0.00903 2.11120 A3 2.08651 -0.00080 0.00000 -0.00178 -0.00080 2.08571 A4 1.69999 0.00231 0.00000 -0.02481 -0.02640 1.67360 A5 1.81413 -0.01480 0.00000 -0.07347 -0.07430 1.73983 A6 2.02281 0.00200 0.00000 0.00717 0.00531 2.02812 A7 2.15692 0.00591 0.00000 -0.02623 -0.02724 2.12968 A8 2.05548 -0.00390 0.00000 0.00634 0.00511 2.06059 A9 2.05973 -0.00333 0.00000 0.00754 0.00626 2.06599 A10 1.53644 0.01035 0.00000 0.07260 0.07435 1.61079 A11 2.10315 -0.00056 0.00000 0.01231 0.01330 2.11645 A12 2.08356 -0.00124 0.00000 -0.00086 0.00040 2.08396 A13 1.84131 -0.00222 0.00000 -0.06640 -0.06831 1.77300 A14 1.79694 -0.01524 0.00000 -0.07869 -0.07968 1.71726 A15 1.97904 0.00499 0.00000 0.02385 0.01919 1.99823 A16 1.53644 0.01035 0.00000 0.07261 0.07436 1.61080 A17 1.79697 -0.01524 0.00000 -0.07870 -0.07969 1.71728 A18 1.84123 -0.00222 0.00000 -0.06636 -0.06827 1.77296 A19 2.08363 -0.00125 0.00000 -0.00090 0.00036 2.08399 A20 2.10312 -0.00055 0.00000 0.01232 0.01331 2.11643 A21 1.97902 0.00499 0.00000 0.02386 0.01921 1.99823 A22 2.15692 0.00591 0.00000 -0.02622 -0.02723 2.12968 A23 2.05967 -0.00332 0.00000 0.00758 0.00629 2.06597 A24 2.05554 -0.00391 0.00000 0.00630 0.00507 2.06061 A25 1.55660 0.01071 0.00000 0.06138 0.06350 1.62010 A26 1.81412 -0.01480 0.00000 -0.07346 -0.07429 1.73983 A27 1.70008 0.00231 0.00000 -0.02484 -0.02643 1.67366 A28 2.08642 -0.00080 0.00000 -0.00174 -0.00076 2.08566 A29 2.10218 -0.00063 0.00000 0.00903 0.00902 2.11121 A30 2.02285 0.00200 0.00000 0.00715 0.00530 2.02815 D1 1.62147 -0.01928 0.00000 -0.12934 -0.12886 1.49262 D2 -1.35743 -0.00930 0.00000 -0.04008 -0.04012 -1.39755 D3 -2.94933 -0.01029 0.00000 -0.12120 -0.12045 -3.06977 D4 0.35495 -0.00031 0.00000 -0.03194 -0.03171 0.32324 D5 -0.22162 -0.00828 0.00000 -0.07987 -0.07988 -0.30149 D6 3.08266 0.00170 0.00000 0.00939 0.00886 3.09152 D7 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D8 -2.09966 -0.00026 0.00000 -0.00588 -0.00463 -2.10429 D9 2.10507 0.00103 0.00000 0.01639 0.01606 2.12112 D10 -2.10501 -0.00103 0.00000 -0.01638 -0.01605 -2.12106 D11 2.07849 -0.00129 0.00000 -0.02227 -0.02068 2.05781 D12 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D13 2.09979 0.00026 0.00000 0.00586 0.00461 2.10439 D14 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D15 -2.07835 0.00128 0.00000 0.02224 0.02065 -2.05769 D16 -1.61069 0.01940 0.00000 0.12373 0.12319 -1.48749 D17 2.80740 0.01582 0.00000 0.15568 0.15507 2.96247 D18 0.20053 0.00763 0.00000 0.07445 0.07413 0.27466 D19 1.36785 0.00935 0.00000 0.03415 0.03408 1.40193 D20 -0.49725 0.00577 0.00000 0.06611 0.06596 -0.43129 D21 -3.10411 -0.00242 0.00000 -0.01513 -0.01498 -3.11909 D22 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D23 2.08963 -0.00014 0.00000 0.00967 0.00777 2.09740 D24 -2.11466 -0.00227 0.00000 -0.02641 -0.02461 -2.13927 D25 2.11473 0.00228 0.00000 0.02643 0.02463 2.13936 D26 -2.07883 0.00213 0.00000 0.03609 0.03238 -2.04645 D27 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D28 -2.08953 0.00014 0.00000 -0.00969 -0.00778 -2.09731 D29 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D30 2.07898 -0.00213 0.00000 -0.03612 -0.03241 2.04657 D31 1.61067 -0.01940 0.00000 -0.12373 -0.12320 1.48748 D32 -1.36791 -0.00935 0.00000 -0.03416 -0.03409 -1.40199 D33 -0.20059 -0.00763 0.00000 -0.07445 -0.07413 -0.27472 D34 3.10402 0.00242 0.00000 0.01513 0.01498 3.11900 D35 -2.80751 -0.01582 0.00000 -0.15564 -0.15503 -2.96253 D36 0.49710 -0.00576 0.00000 -0.06607 -0.06591 0.43119 D37 -1.62149 0.01928 0.00000 0.12933 0.12885 -1.49264 D38 0.22157 0.00828 0.00000 0.07987 0.07988 0.30144 D39 2.94920 0.01030 0.00000 0.12124 0.12049 3.06969 D40 1.35744 0.00929 0.00000 0.04008 0.04012 1.39757 D41 -3.08268 -0.00170 0.00000 -0.00938 -0.00885 -3.09153 D42 -0.35505 0.00031 0.00000 0.03199 0.03175 -0.32329 Item Value Threshold Converged? Maximum Force 0.019405 0.000450 NO RMS Force 0.007935 0.000300 NO Maximum Displacement 0.223862 0.001800 NO RMS Displacement 0.075013 0.001200 NO Predicted change in Energy=-2.316470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130019 -0.755217 -2.153402 2 6 0 -0.710349 0.449585 -1.625579 3 6 0 0.563756 0.927942 -1.823102 4 6 0 1.429388 -0.328641 0.045816 5 6 0 0.194748 -0.864306 0.328507 6 6 0 -0.273733 -1.998218 -0.304773 7 1 0 -2.146449 -1.081675 -2.044269 8 1 0 -1.314500 0.904930 -0.860785 9 1 0 -0.508781 -0.264714 0.878766 10 1 0 0.416252 -2.638478 -0.821656 11 1 0 -1.211100 -2.439453 -0.025011 12 1 0 -0.569732 -1.207350 -2.950168 13 1 0 0.830805 1.931947 -1.550227 14 1 0 1.174526 0.499000 -2.596947 15 1 0 2.152792 -0.920978 -0.484926 16 1 0 1.851164 0.450700 0.652889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380676 0.000000 3 C 2.410601 1.375204 0.000000 4 C 3.401337 2.824477 2.412710 0.000000 5 C 2.815454 2.522690 2.824490 1.375205 0.000000 6 C 2.386568 2.815475 3.401341 2.410606 1.380678 7 H 1.073133 2.140663 3.381225 4.209766 3.340437 8 H 2.112103 1.075754 2.110553 3.142061 2.611981 9 H 3.133779 2.612010 3.142110 2.110544 1.075755 10 H 2.776900 3.384030 3.707291 2.667265 2.125941 11 H 2.715377 3.340525 4.209821 3.381231 2.140670 12 H 1.073862 2.125968 2.667310 3.707361 3.384053 13 H 3.380754 2.139679 1.074151 2.831238 3.428300 14 H 2.660962 2.121026 1.075112 2.781032 3.372958 15 H 3.686209 3.372997 2.781053 1.075111 2.121042 16 H 4.268133 3.428231 2.831203 1.074152 2.139668 6 7 8 9 10 6 C 0.000000 7 H 2.715320 0.000000 8 H 3.133786 2.457513 0.000000 9 H 2.112119 3.448697 2.245727 0.000000 10 H 1.073863 3.238187 3.943701 3.062985 0.000000 11 H 1.073132 2.606884 3.448783 2.457550 1.822780 12 H 2.776905 1.822768 3.062993 3.943730 2.747882 13 H 4.268179 4.264977 2.476374 3.538335 4.646660 14 H 3.686138 3.719255 3.061746 3.936669 3.683803 15 H 2.661000 4.576117 3.936664 3.061749 2.465515 16 H 3.380754 5.060014 3.538215 2.476324 3.711641 11 12 13 14 15 11 H 0.000000 12 H 3.238205 0.000000 13 H 5.060117 3.711673 0.000000 14 H 4.576086 2.465528 1.807513 0.000000 15 H 3.719281 3.683960 3.319894 2.726531 0.000000 16 H 4.264972 4.646706 2.844107 3.319880 1.807513 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 1.193260 1.205208 -0.203508 2 6 0 1.261347 -0.001648 0.463673 3 6 0 1.206382 -1.205353 -0.199092 4 6 0 -1.206328 -1.205404 -0.199063 5 6 0 -1.261343 -0.001682 0.463670 6 6 0 -1.193309 1.205163 -0.203541 7 1 0 1.303360 2.133957 0.322721 8 1 0 1.122849 0.001323 1.530471 9 1 0 -1.122878 0.001300 1.530472 10 1 0 -1.373949 1.235306 -1.261672 11 1 0 -1.303524 2.133921 0.322645 12 1 0 1.373933 1.235442 -1.261631 13 1 0 1.422127 -2.129327 0.304424 14 1 0 1.363268 -1.230064 -1.262408 15 1 0 -1.363263 -1.230185 -1.262370 16 1 0 -1.421980 -2.129367 0.304514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4798587 3.5214271 2.3071169 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 226.0585340920 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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001151 0.000000 -0.000015 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) = -231.577174307 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003710769 0.002608218 0.016428717 2 6 -0.003123819 0.003548670 -0.030730576 3 6 -0.002308154 -0.001537860 0.006433256 4 6 -0.005866551 0.003629108 -0.001242883 5 6 0.016090794 -0.024339502 0.010749504 6 6 -0.005392950 0.015840190 -0.003241292 7 1 0.001099735 -0.000196796 0.001449620 8 1 -0.002330246 0.004055796 -0.006582624 9 1 0.003442235 -0.004327590 0.005881835 10 1 -0.001078675 0.000784059 -0.002081969 11 1 -0.000064612 0.001491410 -0.001062744 12 1 0.000652724 -0.001721194 0.001649511 13 1 0.000938520 -0.003243095 0.007346102 14 1 0.000381833 -0.002095818 0.001895447 15 1 -0.001554957 0.000712770 -0.002284621 16 1 -0.004596648 0.004791635 -0.004607283 ------------------------------------------------------------------- Cartesian Forces: Max 0.030730576 RMS 0.007784940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012859145 RMS 0.004968885 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 --- -0.22025 0.00624 0.01546 0.01747 0.02010 Eigenvalues --- 0.02400 0.03705 0.04720 0.05576 0.05841 Eigenvalues --- 0.05901 0.06158 0.06727 0.07185 0.07423 Eigenvalues --- 0.07686 0.07825 0.07856 0.07934 0.08552 Eigenvalues --- 0.08923 0.09471 0.13339 0.15461 0.15481 Eigenvalues --- 0.16088 0.17845 0.32189 0.36027 0.36028 Eigenvalues --- 0.36028 0.36030 0.36055 0.36058 0.36058 Eigenvalues --- 0.36061 0.36368 0.38830 0.39333 0.40689 Eigenvalues --- 0.41427 0.492061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.56910 -0.56109 0.18572 0.18570 -0.17782 R5 D35 D17 D20 D36 1 -0.17782 -0.14420 0.14418 0.13833 -0.13832 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06526 0.18572 -0.00116 -0.22025 2 R2 -0.57375 -0.56109 0.00000 0.00624 3 R3 0.00403 -0.00111 -0.02444 0.01546 4 R4 0.00334 -0.00098 0.00000 0.01747 5 R5 -0.06656 -0.17782 0.00000 0.02010 6 R6 -0.00002 0.01978 0.01462 0.02400 7 R7 0.57412 0.56910 0.00000 0.03705 8 R8 -0.00426 -0.00246 0.00000 0.04720 9 R9 -0.00353 0.00095 0.00535 0.05576 10 R10 -0.06656 -0.17782 -0.00001 0.05841 11 R11 -0.00353 0.00095 0.01212 0.05901 12 R12 -0.00424 -0.00246 0.00000 0.06158 13 R13 0.06526 0.18570 0.00067 0.06727 14 R14 -0.00002 0.01977 -0.00170 0.07185 15 R15 0.00334 -0.00098 0.00000 0.07423 16 R16 0.00405 -0.00111 -0.00001 0.07686 17 A1 0.11122 0.10750 -0.00241 0.07825 18 A2 -0.02443 -0.02019 0.00001 0.07856 19 A3 -0.01841 -0.02366 -0.00111 0.07934 20 A4 0.03971 -0.00182 -0.00236 0.08552 21 A5 0.00832 0.02478 -0.00078 0.08923 22 A6 -0.01562 -0.00422 0.00000 0.09471 23 A7 -0.00059 -0.04336 0.00000 0.13339 24 A8 -0.01272 0.02291 0.00005 0.15461 25 A9 0.01281 0.01839 0.00348 0.15481 26 A10 -0.10714 -0.10348 -0.01176 0.16088 27 A11 0.03378 0.02803 0.00000 0.17845 28 A12 0.01858 0.02567 0.01404 0.32189 29 A13 -0.04103 -0.02176 -0.00051 0.36027 30 A14 -0.01293 -0.00306 -0.00001 0.36028 31 A15 0.01872 0.00360 -0.00003 0.36028 32 A16 -0.10714 -0.10347 -0.00015 0.36030 33 A17 -0.01295 -0.00307 -0.00058 0.36055 34 A18 -0.04110 -0.02180 -0.00025 0.36058 35 A19 0.01863 0.02568 -0.00010 0.36058 36 A20 0.03383 0.02804 -0.00143 0.36061 37 A21 0.01865 0.00360 0.00000 0.36368 38 A22 -0.00058 -0.04336 -0.00687 0.38830 39 A23 0.01279 0.01842 0.00000 0.39333 40 A24 -0.01274 0.02288 -0.00309 0.40689 41 A25 0.11122 0.10750 0.00000 0.41427 42 A26 0.00830 0.02478 -0.02758 0.49206 43 A27 0.03964 -0.00185 0.000001000.00000 44 A28 -0.01836 -0.02362 0.000001000.00000 45 A29 -0.02438 -0.02019 0.000001000.00000 46 A30 -0.01569 -0.00424 0.000001000.00000 47 D1 0.05667 0.05888 0.000001000.00000 48 D2 0.05720 0.06530 0.000001000.00000 49 D3 0.16820 0.11994 0.000001000.00000 50 D4 0.16872 0.12636 0.000001000.00000 51 D5 -0.01549 -0.02928 0.000001000.00000 52 D6 -0.01497 -0.02286 0.000001000.00000 53 D7 0.00000 0.00001 0.000001000.00000 54 D8 -0.00775 -0.00409 0.000001000.00000 55 D9 -0.00305 -0.00438 0.000001000.00000 56 D10 0.00309 0.00440 0.000001000.00000 57 D11 -0.00466 0.00030 0.000001000.00000 58 D12 0.00004 0.00001 0.000001000.00000 59 D13 0.00770 0.00409 0.000001000.00000 60 D14 -0.00005 -0.00002 0.000001000.00000 61 D15 0.00465 -0.00030 0.000001000.00000 62 D16 0.06392 0.05790 0.000001000.00000 63 D17 0.17426 0.14418 0.000001000.00000 64 D18 -0.01058 -0.00200 0.000001000.00000 65 D19 0.05987 0.05205 0.000001000.00000 66 D20 0.17021 0.13833 0.000001000.00000 67 D21 -0.01464 -0.00785 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00349 0.00571 0.000001000.00000 70 D24 0.00108 0.00265 0.000001000.00000 71 D25 -0.00112 -0.00265 0.000001000.00000 72 D26 -0.00461 0.00305 0.000001000.00000 73 D27 -0.00004 -0.00001 0.000001000.00000 74 D28 0.00354 -0.00570 0.000001000.00000 75 D29 0.00005 0.00001 0.000001000.00000 76 D30 0.00462 -0.00305 0.000001000.00000 77 D31 -0.06393 -0.05788 0.000001000.00000 78 D32 -0.05975 -0.05200 0.000001000.00000 79 D33 0.01060 0.00201 0.000001000.00000 80 D34 0.01478 0.00789 0.000001000.00000 81 D35 -0.17434 -0.14420 0.000001000.00000 82 D36 -0.17015 -0.13832 0.000001000.00000 83 D37 -0.05667 -0.05890 0.000001000.00000 84 D38 0.01547 0.02926 0.000001000.00000 85 D39 -0.16812 -0.11991 0.000001000.00000 86 D40 -0.05732 -0.06534 0.000001000.00000 87 D41 0.01482 0.02282 0.000001000.00000 88 D42 -0.16878 -0.12635 0.000001000.00000 RFO step: Lambda0=6.144855603D-06 Lambda=-2.45882603D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.06686244 RMS(Int)= 0.00227441 Iteration 2 RMS(Cart)= 0.00329069 RMS(Int)= 0.00062785 Iteration 3 RMS(Cart)= 0.00000975 RMS(Int)= 0.00062783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60910 -0.00963 0.00000 -0.00591 -0.00590 2.60320 R2 4.50996 0.00204 0.00000 -0.14240 -0.14231 4.36765 R3 2.02793 -0.00083 0.00000 -0.00158 -0.00158 2.02635 R4 2.02931 -0.00016 0.00000 0.00001 0.00001 2.02932 R5 2.59876 -0.00553 0.00000 -0.00136 -0.00137 2.59739 R6 2.03288 -0.00165 0.00000 0.00078 0.00078 2.03366 R7 4.55936 0.00069 0.00000 -0.17738 -0.17747 4.38189 R8 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R9 2.03167 -0.00031 0.00000 -0.00117 -0.00117 2.03050 R10 2.59876 -0.00553 0.00000 -0.00137 -0.00138 2.59739 R11 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R12 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R13 2.60910 -0.00963 0.00000 -0.00592 -0.00591 2.60320 R14 2.03288 -0.00165 0.00000 0.00078 0.00078 2.03366 R15 2.02931 -0.00016 0.00000 0.00001 0.00001 2.02932 R16 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 A1 1.62012 0.00669 0.00000 0.05787 0.05786 1.67798 A2 2.11120 -0.00082 0.00000 -0.00003 -0.00074 2.11045 A3 2.08571 0.00015 0.00000 0.00096 0.00209 2.08780 A4 1.67360 0.00283 0.00000 0.00545 0.00517 1.67877 A5 1.73983 -0.00993 0.00000 -0.06889 -0.06896 1.67087 A6 2.02812 0.00071 0.00000 0.00027 -0.00016 2.02796 A7 2.12968 0.00510 0.00000 -0.00737 -0.00791 2.12177 A8 2.06059 -0.00311 0.00000 -0.00102 -0.00155 2.05904 A9 2.06599 -0.00320 0.00000 -0.00431 -0.00481 2.06118 A10 1.61079 0.00687 0.00000 0.06472 0.06466 1.67545 A11 2.11645 -0.00096 0.00000 -0.00137 -0.00088 2.11557 A12 2.08396 -0.00029 0.00000 0.00031 0.00152 2.08548 A13 1.77300 -0.00064 0.00000 -0.03664 -0.03687 1.73613 A14 1.71726 -0.00986 0.00000 -0.06700 -0.06722 1.65003 A15 1.99823 0.00258 0.00000 0.01613 0.01397 2.01219 A16 1.61080 0.00687 0.00000 0.06472 0.06466 1.67546 A17 1.71728 -0.00987 0.00000 -0.06701 -0.06723 1.65005 A18 1.77296 -0.00064 0.00000 -0.03662 -0.03684 1.73612 A19 2.08399 -0.00029 0.00000 0.00029 0.00150 2.08549 A20 2.11643 -0.00096 0.00000 -0.00136 -0.00087 2.11556 A21 1.99823 0.00258 0.00000 0.01613 0.01397 2.01220 A22 2.12968 0.00510 0.00000 -0.00737 -0.00791 2.12177 A23 2.06597 -0.00320 0.00000 -0.00430 -0.00479 2.06118 A24 2.06061 -0.00311 0.00000 -0.00104 -0.00156 2.05905 A25 1.62010 0.00669 0.00000 0.05787 0.05786 1.67796 A26 1.73983 -0.00993 0.00000 -0.06889 -0.06896 1.67087 A27 1.67366 0.00283 0.00000 0.00542 0.00514 1.67880 A28 2.08566 0.00015 0.00000 0.00099 0.00212 2.08778 A29 2.11121 -0.00082 0.00000 -0.00004 -0.00075 2.11046 A30 2.02815 0.00070 0.00000 0.00026 -0.00018 2.02797 D1 1.49262 -0.01286 0.00000 -0.11241 -0.11242 1.38020 D2 -1.39755 -0.00686 0.00000 -0.05359 -0.05356 -1.45111 D3 -3.06977 -0.00554 0.00000 -0.07047 -0.07046 -3.14023 D4 0.32324 0.00046 0.00000 -0.01165 -0.01160 0.31164 D5 -0.30149 -0.00529 0.00000 -0.06670 -0.06681 -0.36830 D6 3.09152 0.00071 0.00000 -0.00788 -0.00795 3.08357 D7 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 D8 -2.10429 -0.00011 0.00000 -0.00327 -0.00214 -2.10643 D9 2.12112 0.00052 0.00000 0.00938 0.01008 2.13120 D10 -2.12106 -0.00052 0.00000 -0.00938 -0.01007 -2.13113 D11 2.05781 -0.00063 0.00000 -0.01266 -0.01222 2.04559 D12 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D13 2.10439 0.00011 0.00000 0.00326 0.00212 2.10652 D14 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D15 -2.05769 0.00063 0.00000 0.01264 0.01220 -2.04550 D16 -1.48749 0.01272 0.00000 0.10862 0.10865 -1.37884 D17 2.96247 0.00928 0.00000 0.11103 0.11101 3.07348 D18 0.27466 0.00526 0.00000 0.06876 0.06870 0.34337 D19 1.40193 0.00672 0.00000 0.05008 0.05017 1.45210 D20 -0.43129 0.00327 0.00000 0.05249 0.05253 -0.37876 D21 -3.11909 -0.00075 0.00000 0.01022 0.01023 -3.10887 D22 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D23 2.09740 -0.00027 0.00000 0.00400 0.00267 2.10007 D24 -2.13927 -0.00074 0.00000 -0.00945 -0.00883 -2.14810 D25 2.13936 0.00074 0.00000 0.00944 0.00883 2.14818 D26 -2.04645 0.00047 0.00000 0.01344 0.01149 -2.03496 D27 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D28 -2.09731 0.00027 0.00000 -0.00401 -0.00268 -2.09999 D29 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D30 2.04657 -0.00047 0.00000 -0.01346 -0.01151 2.03506 D31 1.48748 -0.01272 0.00000 -0.10862 -0.10865 1.37882 D32 -1.40199 -0.00672 0.00000 -0.05007 -0.05017 -1.45216 D33 -0.27472 -0.00525 0.00000 -0.06875 -0.06869 -0.34341 D34 3.11900 0.00075 0.00000 -0.01020 -0.01021 3.10879 D35 -2.96253 -0.00928 0.00000 -0.11100 -0.11098 -3.07351 D36 0.43119 -0.00327 0.00000 -0.05245 -0.05250 0.37869 D37 -1.49264 0.01286 0.00000 0.11240 0.11241 -1.38023 D38 0.30144 0.00529 0.00000 0.06670 0.06681 0.36826 D39 3.06969 0.00555 0.00000 0.07050 0.07048 3.14017 D40 1.39757 0.00685 0.00000 0.05358 0.05355 1.45112 D41 -3.09153 -0.00071 0.00000 0.00788 0.00795 -3.08358 D42 -0.32329 -0.00046 0.00000 0.01167 0.01162 -0.31167 Item Value Threshold Converged? Maximum Force 0.012859 0.000450 NO RMS Force 0.004969 0.000300 NO Maximum Displacement 0.180868 0.001800 NO RMS Displacement 0.066902 0.001200 NO Predicted change in Energy=-1.332688D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117223 -0.769689 -2.120447 2 6 0 -0.723324 0.467833 -1.661062 3 6 0 0.574947 0.901703 -1.785309 4 6 0 1.406887 -0.305960 0.010865 5 6 0 0.211661 -0.889433 0.357541 6 6 0 -0.287946 -1.973464 -0.330150 7 1 0 -2.133246 -1.097209 -2.019215 8 1 0 -1.359796 0.969499 -0.952990 9 1 0 -0.467042 -0.326507 0.974477 10 1 0 0.376247 -2.585634 -0.910916 11 1 0 -1.221027 -2.421396 -0.049906 12 1 0 -0.530062 -1.270143 -2.867428 13 1 0 0.862346 1.889770 -1.482026 14 1 0 1.221205 0.436858 -2.506976 15 1 0 2.114212 -0.859367 -0.579020 16 1 0 1.820927 0.498213 0.587694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377553 0.000000 3 C 2.401938 1.374477 0.000000 4 C 3.335965 2.816361 2.318796 0.000000 5 C 2.814373 2.605979 2.816372 1.374477 0.000000 6 C 2.311263 2.814394 3.335964 2.401940 1.377552 7 H 1.072297 2.136705 3.374117 4.156902 3.345255 8 H 2.108690 1.076166 2.107269 3.195363 2.764525 9 H 3.193384 2.764548 3.195413 2.107268 1.076166 10 H 2.644063 3.330981 3.600772 2.666235 2.124422 11 H 2.650670 3.345322 4.156938 3.374121 2.136708 12 H 1.073868 2.124436 2.666260 3.600832 3.330994 13 H 3.376240 2.137360 1.072780 2.710439 3.395787 14 H 2.659588 2.120783 1.074492 2.631688 3.314165 15 H 3.581370 3.314194 2.631699 1.074492 2.120790 16 H 4.192174 3.395738 2.710427 1.072780 2.137350 6 7 8 9 10 6 C 0.000000 7 H 2.650640 0.000000 8 H 3.193403 2.450784 0.000000 9 H 2.108695 3.511753 2.488327 0.000000 10 H 1.073869 3.121104 3.956588 3.060963 0.000000 11 H 1.072296 2.542399 3.511836 2.450799 1.821976 12 H 2.644062 1.821969 3.060969 3.956597 2.525837 13 H 4.192203 4.264292 2.462659 3.565609 4.537808 14 H 3.581308 3.720701 3.059435 3.943783 3.520912 15 H 2.659608 4.491284 3.943772 3.059438 2.471978 16 H 3.376236 4.997682 3.565503 2.462633 3.720624 11 12 13 14 15 11 H 0.000000 12 H 3.121097 0.000000 13 H 4.997756 3.720644 0.000000 14 H 4.491248 2.471986 1.813906 0.000000 15 H 3.720714 3.521041 3.152831 2.488911 0.000000 16 H 4.264286 4.537852 2.671900 3.152842 1.813908 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 1.155610 1.200914 -0.199423 2 6 0 1.302992 -0.000674 0.457932 3 6 0 1.159421 -1.201019 -0.196092 4 6 0 -1.159375 -1.201063 -0.196059 5 6 0 -1.302987 -0.000704 0.457930 6 6 0 -1.155653 1.200872 -0.199457 7 1 0 1.271137 2.131391 0.320853 8 1 0 1.244153 0.001236 1.532486 9 1 0 -1.244174 0.001234 1.532486 10 1 0 -1.262925 1.238308 -1.267298 11 1 0 -1.271263 2.131361 0.320776 12 1 0 1.262911 1.238414 -1.267258 13 1 0 1.336005 -2.132382 0.306140 14 1 0 1.244457 -1.233503 -1.266721 15 1 0 -1.244453 -1.233601 -1.266683 16 1 0 -1.335895 -2.132410 0.306226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5036036 3.6130665 2.3497020 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 227.3346822191 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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 0.000000 0.000002 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) = -231.590471586 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 0.002081636 -0.001010095 0.013762199 2 6 -0.000842436 0.001063472 -0.019768225 3 6 0.001495076 -0.002348999 0.008924100 4 6 -0.004728957 0.006686549 -0.004510229 5 6 0.010761322 -0.015779477 0.005283417 6 6 -0.006477522 0.011421851 -0.004724060 7 1 -0.000108340 0.000432775 -0.000388076 8 1 -0.001763070 0.003008117 -0.005319196 9 1 0.002770833 -0.003574203 0.004469412 10 1 -0.000645779 -0.000015768 -0.000495893 11 1 0.000295882 -0.000154934 0.000485449 12 1 -0.000208047 -0.000647248 0.000445868 13 1 -0.000025767 -0.001069709 0.003192915 14 1 -0.000166808 -0.000101196 0.000149853 15 1 -0.000245991 0.000012748 -0.000020239 16 1 -0.002192031 0.002076117 -0.001487297 ------------------------------------------------------------------- Cartesian Forces: Max 0.019768225 RMS 0.005506280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008655402 RMS 0.003134728 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 --- -0.21990 0.00614 0.01538 0.01658 0.02039 Eigenvalues --- 0.02435 0.03864 0.04976 0.05438 0.05851 Eigenvalues --- 0.06218 0.06235 0.06744 0.07026 0.07235 Eigenvalues --- 0.07853 0.07915 0.07928 0.07945 0.08852 Eigenvalues --- 0.09027 0.09198 0.14105 0.15222 0.15233 Eigenvalues --- 0.16052 0.18237 0.32002 0.36027 0.36028 Eigenvalues --- 0.36028 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36062 0.36368 0.38792 0.39309 0.40683 Eigenvalues --- 0.41415 0.490981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.57577 -0.56214 0.18522 0.18521 -0.17740 R5 D35 D17 D20 D36 1 -0.17739 -0.14034 0.14031 0.13640 -0.13640 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06520 0.18522 -0.00145 -0.21990 2 R2 -0.57598 -0.56214 0.00000 0.00614 3 R3 0.00405 -0.00110 -0.01807 0.01538 4 R4 0.00337 -0.00099 0.00000 0.01658 5 R5 -0.06621 -0.17739 0.00000 0.02039 6 R6 -0.00001 0.01977 0.00970 0.02435 7 R7 0.57394 0.57577 0.00000 0.03864 8 R8 -0.00426 -0.00243 0.00000 0.04976 9 R9 -0.00352 0.00096 0.00178 0.05438 10 R10 -0.06621 -0.17740 0.00000 0.05851 11 R11 -0.00352 0.00096 -0.00742 0.06218 12 R12 -0.00424 -0.00243 -0.00002 0.06235 13 R13 0.06520 0.18521 0.00111 0.06744 14 R14 -0.00001 0.01976 -0.00086 0.07026 15 R15 0.00337 -0.00099 0.00000 0.07235 16 R16 0.00407 -0.00110 0.00000 0.07853 17 A1 0.11044 0.10593 0.00033 0.07915 18 A2 -0.02803 -0.02229 0.00000 0.07928 19 A3 -0.01590 -0.02157 0.00005 0.07945 20 A4 0.04099 -0.00075 0.00120 0.08852 21 A5 0.00788 0.02518 0.00000 0.09027 22 A6 -0.01402 -0.00364 -0.00057 0.09198 23 A7 -0.00057 -0.04165 0.00000 0.14105 24 A8 -0.01222 0.02202 0.00003 0.15222 25 A9 0.01221 0.01739 0.00187 0.15233 26 A10 -0.10654 -0.09928 -0.00707 0.16052 27 A11 0.03356 0.02659 0.00000 0.18237 28 A12 0.01563 0.02284 0.01008 0.32002 29 A13 -0.04191 -0.02454 -0.00015 0.36027 30 A14 -0.01244 -0.00251 -0.00001 0.36028 31 A15 0.01552 0.00180 -0.00001 0.36028 32 A16 -0.10654 -0.09927 -0.00014 0.36030 33 A17 -0.01246 -0.00251 0.00006 0.36056 34 A18 -0.04198 -0.02458 -0.00002 0.36058 35 A19 0.01569 0.02285 0.00001 0.36058 36 A20 0.03362 0.02660 -0.00017 0.36062 37 A21 0.01545 0.00180 0.00000 0.36368 38 A22 -0.00056 -0.04166 -0.00611 0.38792 39 A23 0.01219 0.01742 0.00000 0.39309 40 A24 -0.01224 0.02200 -0.00070 0.40683 41 A25 0.11045 0.10592 0.00000 0.41415 42 A26 0.00785 0.02518 -0.01367 0.49098 43 A27 0.04092 -0.00078 0.000001000.00000 44 A28 -0.01585 -0.02154 0.000001000.00000 45 A29 -0.02798 -0.02228 0.000001000.00000 46 A30 -0.01409 -0.00366 0.000001000.00000 47 D1 0.05611 0.05971 0.000001000.00000 48 D2 0.05613 0.06439 0.000001000.00000 49 D3 0.16814 0.12063 0.000001000.00000 50 D4 0.16816 0.12531 0.000001000.00000 51 D5 -0.01568 -0.02842 0.000001000.00000 52 D6 -0.01566 -0.02374 0.000001000.00000 53 D7 0.00000 0.00001 0.000001000.00000 54 D8 -0.00521 -0.00176 0.000001000.00000 55 D9 0.00090 -0.00226 0.000001000.00000 56 D10 -0.00086 0.00229 0.000001000.00000 57 D11 -0.00607 0.00051 0.000001000.00000 58 D12 0.00004 0.00001 0.000001000.00000 59 D13 0.00515 0.00176 0.000001000.00000 60 D14 -0.00005 -0.00002 0.000001000.00000 61 D15 0.00606 -0.00052 0.000001000.00000 62 D16 0.06302 0.05302 0.000001000.00000 63 D17 0.17403 0.14031 0.000001000.00000 64 D18 -0.01111 -0.00389 0.000001000.00000 65 D19 0.05883 0.04911 0.000001000.00000 66 D20 0.16984 0.13640 0.000001000.00000 67 D21 -0.01530 -0.00780 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00248 0.00759 0.000001000.00000 70 D24 0.00335 0.00463 0.000001000.00000 71 D25 -0.00339 -0.00464 0.000001000.00000 72 D26 -0.00588 0.00295 0.000001000.00000 73 D27 -0.00004 -0.00001 0.000001000.00000 74 D28 0.00254 -0.00758 0.000001000.00000 75 D29 0.00005 0.00001 0.000001000.00000 76 D30 0.00589 -0.00295 0.000001000.00000 77 D31 -0.06303 -0.05301 0.000001000.00000 78 D32 -0.05871 -0.04907 0.000001000.00000 79 D33 0.01112 0.00390 0.000001000.00000 80 D34 0.01545 0.00784 0.000001000.00000 81 D35 -0.17411 -0.14034 0.000001000.00000 82 D36 -0.16978 -0.13640 0.000001000.00000 83 D37 -0.05610 -0.05972 0.000001000.00000 84 D38 0.01567 0.02840 0.000001000.00000 85 D39 -0.16806 -0.12061 0.000001000.00000 86 D40 -0.05625 -0.06442 0.000001000.00000 87 D41 0.01552 0.02370 0.000001000.00000 88 D42 -0.16821 -0.12531 0.000001000.00000 RFO step: Lambda0=9.609912449D-06 Lambda=-1.50059498D-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)= 0.06255012 RMS(Int)= 0.00213478 Iteration 2 RMS(Cart)= 0.00316311 RMS(Int)= 0.00049845 Iteration 3 RMS(Cart)= 0.00000819 RMS(Int)= 0.00049843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60320 -0.00401 0.00000 0.00112 0.00114 2.60433 R2 4.36765 0.00001 0.00000 -0.16241 -0.16233 4.20532 R3 2.02635 -0.00007 0.00000 0.00028 0.00028 2.02663 R4 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R5 2.59739 -0.00113 0.00000 0.00511 0.00510 2.60248 R6 2.03366 -0.00105 0.00000 0.00142 0.00142 2.03508 R7 4.38189 -0.00130 0.00000 -0.18466 -0.18474 4.19715 R8 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R9 2.03050 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R10 2.59739 -0.00112 0.00000 0.00511 0.00510 2.60249 R11 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R12 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R13 2.60320 -0.00401 0.00000 0.00112 0.00114 2.60433 R14 2.03366 -0.00105 0.00000 0.00142 0.00142 2.03508 R15 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R16 2.02635 -0.00007 0.00000 0.00029 0.00029 2.02663 A1 1.67798 0.00416 0.00000 0.05743 0.05673 1.73471 A2 2.11045 -0.00075 0.00000 -0.00248 -0.00402 2.10644 A3 2.08780 0.00015 0.00000 -0.00173 -0.00080 2.08700 A4 1.67877 0.00303 0.00000 0.02607 0.02603 1.70480 A5 1.67087 -0.00617 0.00000 -0.05912 -0.05884 1.61203 A6 2.02796 0.00016 0.00000 -0.00549 -0.00527 2.02269 A7 2.12177 0.00361 0.00000 -0.00402 -0.00451 2.11726 A8 2.05904 -0.00233 0.00000 -0.00351 -0.00370 2.05535 A9 2.06118 -0.00213 0.00000 -0.00383 -0.00401 2.05716 A10 1.67545 0.00430 0.00000 0.06170 0.06096 1.73641 A11 2.11557 -0.00086 0.00000 -0.00479 -0.00493 2.11065 A12 2.08548 -0.00005 0.00000 -0.00122 -0.00028 2.08520 A13 1.73613 0.00092 0.00000 -0.01098 -0.01077 1.72536 A14 1.65003 -0.00580 0.00000 -0.05115 -0.05098 1.59905 A15 2.01219 0.00102 0.00000 0.00476 0.00406 2.01625 A16 1.67546 0.00430 0.00000 0.06169 0.06096 1.73642 A17 1.65005 -0.00580 0.00000 -0.05116 -0.05100 1.59905 A18 1.73612 0.00092 0.00000 -0.01096 -0.01075 1.72536 A19 2.08549 -0.00005 0.00000 -0.00123 -0.00029 2.08520 A20 2.11556 -0.00086 0.00000 -0.00479 -0.00492 2.11064 A21 2.01220 0.00102 0.00000 0.00476 0.00406 2.01626 A22 2.12177 0.00361 0.00000 -0.00402 -0.00451 2.11726 A23 2.06118 -0.00213 0.00000 -0.00383 -0.00401 2.05717 A24 2.05905 -0.00233 0.00000 -0.00352 -0.00370 2.05535 A25 1.67796 0.00416 0.00000 0.05744 0.05674 1.73470 A26 1.67087 -0.00617 0.00000 -0.05911 -0.05884 1.61203 A27 1.67880 0.00302 0.00000 0.02605 0.02601 1.70481 A28 2.08778 0.00016 0.00000 -0.00172 -0.00079 2.08699 A29 2.11046 -0.00075 0.00000 -0.00248 -0.00402 2.10644 A30 2.02797 0.00016 0.00000 -0.00550 -0.00528 2.02269 D1 1.38020 -0.00866 0.00000 -0.10999 -0.11012 1.27008 D2 -1.45111 -0.00517 0.00000 -0.06771 -0.06771 -1.51882 D3 -3.14023 -0.00261 0.00000 -0.04334 -0.04357 3.09939 D4 0.31164 0.00088 0.00000 -0.00106 -0.00116 0.31049 D5 -0.36830 -0.00396 0.00000 -0.07476 -0.07481 -0.44311 D6 3.08357 -0.00047 0.00000 -0.03248 -0.03240 3.05118 D7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D8 -2.10643 0.00023 0.00000 0.00230 0.00335 -2.10308 D9 2.13120 0.00063 0.00000 0.01377 0.01519 2.14639 D10 -2.13113 -0.00063 0.00000 -0.01377 -0.01519 -2.14633 D11 2.04559 -0.00040 0.00000 -0.01148 -0.01184 2.03375 D12 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D13 2.10652 -0.00023 0.00000 -0.00232 -0.00337 2.10315 D14 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D15 -2.04550 0.00040 0.00000 0.01145 0.01182 -2.03368 D16 -1.37884 0.00857 0.00000 0.10762 0.10782 -1.27103 D17 3.07348 0.00489 0.00000 0.08168 0.08188 -3.12783 D18 0.34337 0.00433 0.00000 0.08409 0.08411 0.42748 D19 1.45210 0.00505 0.00000 0.06535 0.06542 1.51752 D20 -0.37876 0.00136 0.00000 0.03940 0.03948 -0.33928 D21 -3.10887 0.00081 0.00000 0.04182 0.04172 -3.06715 D22 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D23 2.10007 -0.00037 0.00000 -0.00038 -0.00128 2.09879 D24 -2.14810 -0.00047 0.00000 -0.00896 -0.00918 -2.15728 D25 2.14818 0.00047 0.00000 0.00895 0.00917 2.15735 D26 -2.03496 0.00011 0.00000 0.00857 0.00788 -2.02708 D27 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D28 -2.09999 0.00037 0.00000 0.00037 0.00127 -2.09872 D29 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D30 2.03506 -0.00011 0.00000 -0.00859 -0.00791 2.02716 D31 1.37882 -0.00857 0.00000 -0.10763 -0.10782 1.27100 D32 -1.45216 -0.00505 0.00000 -0.06534 -0.06541 -1.51757 D33 -0.34341 -0.00433 0.00000 -0.08408 -0.08410 -0.42751 D34 3.10879 -0.00081 0.00000 -0.04180 -0.04169 3.06710 D35 -3.07351 -0.00488 0.00000 -0.08166 -0.08186 3.12781 D36 0.37869 -0.00136 0.00000 -0.03938 -0.03946 0.33923 D37 -1.38023 0.00866 0.00000 0.10999 0.11012 -1.27011 D38 0.36826 0.00396 0.00000 0.07477 0.07482 0.44307 D39 3.14017 0.00261 0.00000 0.04337 0.04359 -3.09942 D40 1.45112 0.00517 0.00000 0.06770 0.06770 1.51882 D41 -3.08358 0.00047 0.00000 0.03248 0.03240 -3.05118 D42 -0.31167 -0.00088 0.00000 0.00108 0.00117 -0.31049 Item Value Threshold Converged? Maximum Force 0.008655 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.199125 0.001800 NO RMS Displacement 0.062397 0.001200 NO Predicted change in Energy=-8.344837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106241 -0.788885 -2.082988 2 6 0 -0.727407 0.478585 -1.696576 3 6 0 0.589724 0.877863 -1.745080 4 6 0 1.386595 -0.278881 -0.024630 5 6 0 0.232394 -0.914690 0.375595 6 6 0 -0.307783 -1.947913 -0.359230 7 1 0 -2.128929 -1.102186 -2.004908 8 1 0 -1.397282 1.029678 -1.058363 9 1 0 -0.413815 -0.398005 1.064945 10 1 0 0.328435 -2.536884 -0.992795 11 1 0 -1.227641 -2.410497 -0.059194 12 1 0 -0.501819 -1.331775 -2.785134 13 1 0 0.879507 1.861620 -1.431031 14 1 0 1.264768 0.391240 -2.424095 15 1 0 2.083437 -0.797081 -0.656633 16 1 0 1.794825 0.532887 0.545247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378154 0.000000 3 C 2.401776 1.377175 0.000000 4 C 3.272793 2.799672 2.221038 0.000000 5 C 2.802214 2.675131 2.799677 1.377176 0.000000 6 C 2.225360 2.802226 3.272783 2.401779 1.378154 7 H 1.072447 2.134986 3.373304 4.118038 3.358243 8 H 2.107542 1.076918 2.107801 3.245135 2.914215 9 H 3.246802 2.914232 3.245176 2.107804 1.076918 10 H 2.510442 3.271569 3.506380 2.675000 2.124436 11 H 2.596171 3.358280 4.118050 3.373308 2.134989 12 H 1.073809 2.124441 2.675010 3.506434 3.271580 13 H 3.375414 2.136697 1.072557 2.610910 3.374990 14 H 2.670343 2.122658 1.074034 2.494261 3.257225 15 H 3.494082 3.257246 2.494260 1.074033 2.122660 16 H 4.131693 3.374963 2.610914 1.072558 2.136692 6 7 8 9 10 6 C 0.000000 7 H 2.596167 0.000000 8 H 3.246820 2.444606 0.000000 9 H 2.107541 3.586291 2.741153 0.000000 10 H 1.073809 3.020160 3.962671 3.059417 0.000000 11 H 1.072447 2.511931 3.586351 2.444611 1.819054 12 H 2.510436 1.819052 3.059420 3.962673 2.313891 13 H 4.131702 4.261944 2.452505 3.606728 4.454500 14 H 3.494027 3.731383 3.059304 3.951449 3.391054 15 H 2.670355 4.433392 3.951436 3.059307 2.493983 16 H 3.375412 4.957075 3.606649 2.452496 3.733547 11 12 13 14 15 11 H 0.000000 12 H 3.020134 0.000000 13 H 4.957115 3.733554 0.000000 14 H 4.433350 2.493984 1.815660 0.000000 15 H 3.731391 3.391160 3.019576 2.281721 0.000000 16 H 4.261943 4.454546 2.551277 3.019606 1.815662 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 1.112681 1.200850 -0.192571 2 6 0 1.337567 -0.000310 0.444570 3 6 0 1.110518 -1.200924 -0.190714 4 6 0 -1.110520 -1.200930 -0.190683 5 6 0 -1.337564 -0.000297 0.444569 6 6 0 -1.112678 1.200847 -0.192603 7 1 0 1.255956 2.129706 0.323998 8 1 0 1.370569 0.001281 1.520981 9 1 0 -1.370585 0.001325 1.520979 10 1 0 -1.156932 1.248668 -1.264433 11 1 0 -1.255976 2.129719 0.323930 12 1 0 1.156959 1.248714 -1.264398 13 1 0 1.275645 -2.132183 0.315121 14 1 0 1.140845 -1.245218 -1.263406 15 1 0 -1.140876 -1.245263 -1.263372 16 1 0 -1.275632 -2.132169 0.315193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5199439 3.7206425 2.3882194 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 228.5891101755 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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 0.000000 0.000009 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) = -231.598469657 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 0.001140639 -0.000942622 0.009733974 2 6 0.000333889 0.000009751 -0.012044069 3 6 0.001233412 -0.002577715 0.008296747 4 6 -0.004660589 0.005975729 -0.004424489 5 6 0.006947224 -0.009589811 0.002233120 6 6 -0.004914643 0.007850119 -0.003341572 7 1 -0.000449880 0.000674642 -0.001186949 8 1 -0.000744570 0.001795019 -0.004195388 9 1 0.002449737 -0.002841293 0.002700457 10 1 0.000137120 -0.000958790 0.001258628 11 1 0.000577597 -0.000816712 0.001031510 12 1 -0.000955552 0.000628702 -0.001101402 13 1 -0.000583592 0.000298170 0.000173529 14 1 -0.000899774 0.001456961 -0.001674103 15 1 0.000806553 -0.001020067 0.002009932 16 1 -0.000417569 0.000057917 0.000530075 ------------------------------------------------------------------- Cartesian Forces: Max 0.012044069 RMS 0.003825850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004862836 RMS 0.001831583 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 --- -0.21962 0.00608 0.01558 0.01668 0.02059 Eigenvalues --- 0.02452 0.03991 0.05166 0.05245 0.05969 Eigenvalues --- 0.06281 0.06565 0.06684 0.06812 0.06894 Eigenvalues --- 0.07992 0.08064 0.08115 0.08117 0.08705 Eigenvalues --- 0.09230 0.09494 0.14921 0.15032 0.15038 Eigenvalues --- 0.16114 0.18678 0.31811 0.36027 0.36028 Eigenvalues --- 0.36028 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36063 0.36368 0.38757 0.39276 0.40645 Eigenvalues --- 0.41430 0.490691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.58118 -0.56459 0.18451 0.18450 -0.17678 R5 D35 D17 D20 D36 1 -0.17677 -0.13714 0.13711 0.13432 -0.13432 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06506 0.18451 -0.00091 -0.21962 2 R2 -0.57786 -0.56459 0.00000 0.00608 3 R3 0.00409 -0.00110 0.00000 0.01558 4 R4 0.00340 -0.00100 -0.01029 0.01668 5 R5 -0.06560 -0.17677 0.00000 0.02059 6 R6 0.00000 0.01976 0.00539 0.02452 7 R7 0.57525 0.58118 0.00000 0.03991 8 R8 -0.00422 -0.00242 0.00000 0.05166 9 R9 -0.00349 0.00096 0.00055 0.05245 10 R10 -0.06560 -0.17678 0.00000 0.05969 11 R11 -0.00349 0.00096 0.00000 0.06281 12 R12 -0.00420 -0.00242 0.00007 0.06565 13 R13 0.06506 0.18450 -0.00116 0.06684 14 R14 0.00000 0.01975 -0.00080 0.06812 15 R15 0.00340 -0.00100 0.00000 0.06894 16 R16 0.00411 -0.00110 0.00000 0.07992 17 A1 0.10941 0.10491 0.00010 0.08064 18 A2 -0.03414 -0.02631 -0.00012 0.08115 19 A3 -0.01511 -0.02092 0.00000 0.08117 20 A4 0.04272 0.00061 0.00000 0.08705 21 A5 0.00806 0.02500 0.00063 0.09230 22 A6 -0.01388 -0.00423 0.00028 0.09494 23 A7 -0.00038 -0.03968 0.00000 0.14921 24 A8 -0.01139 0.02138 0.00087 0.15032 25 A9 0.01135 0.01595 -0.00001 0.15038 26 A10 -0.10675 -0.09510 -0.00476 0.16114 27 A11 0.03623 0.02742 0.00000 0.18678 28 A12 0.01476 0.02203 0.00642 0.31811 29 A13 -0.04295 -0.02788 -0.00014 0.36027 30 A14 -0.01110 -0.00233 -0.00001 0.36028 31 A15 0.01422 0.00163 -0.00001 0.36028 32 A16 -0.10675 -0.09508 -0.00012 0.36030 33 A17 -0.01113 -0.00233 0.00016 0.36056 34 A18 -0.04302 -0.02792 0.00002 0.36058 35 A19 0.01482 0.02204 0.00003 0.36058 36 A20 0.03629 0.02743 0.00025 0.36063 37 A21 0.01414 0.00162 0.00000 0.36368 38 A22 -0.00038 -0.03969 -0.00456 0.38757 39 A23 0.01133 0.01598 0.00000 0.39276 40 A24 -0.01141 0.02135 0.00031 0.40645 41 A25 0.10941 0.10490 0.00000 0.41430 42 A26 0.00803 0.02500 -0.00842 0.49069 43 A27 0.04265 0.00058 0.000001000.00000 44 A28 -0.01505 -0.02088 0.000001000.00000 45 A29 -0.03408 -0.02630 0.000001000.00000 46 A30 -0.01395 -0.00425 0.000001000.00000 47 D1 0.05564 0.05865 0.000001000.00000 48 D2 0.05479 0.06248 0.000001000.00000 49 D3 0.16801 0.11975 0.000001000.00000 50 D4 0.16716 0.12358 0.000001000.00000 51 D5 -0.01541 -0.02820 0.000001000.00000 52 D6 -0.01626 -0.02438 0.000001000.00000 53 D7 0.00000 0.00001 0.000001000.00000 54 D8 -0.00222 0.00075 0.000001000.00000 55 D9 0.00573 0.00072 0.000001000.00000 56 D10 -0.00569 -0.00069 0.000001000.00000 57 D11 -0.00791 0.00004 0.000001000.00000 58 D12 0.00004 0.00001 0.000001000.00000 59 D13 0.00217 -0.00075 0.000001000.00000 60 D14 -0.00005 -0.00002 0.000001000.00000 61 D15 0.00790 -0.00005 0.000001000.00000 62 D16 0.06045 0.04871 0.000001000.00000 63 D17 0.17196 0.13711 0.000001000.00000 64 D18 -0.01214 -0.00493 0.000001000.00000 65 D19 0.05688 0.04592 0.000001000.00000 66 D20 0.16840 0.13432 0.000001000.00000 67 D21 -0.01571 -0.00772 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00109 0.00966 0.000001000.00000 70 D24 0.00657 0.00785 0.000001000.00000 71 D25 -0.00661 -0.00786 0.000001000.00000 72 D26 -0.00770 0.00180 0.000001000.00000 73 D27 -0.00004 -0.00001 0.000001000.00000 74 D28 0.00114 -0.00965 0.000001000.00000 75 D29 0.00005 0.00001 0.000001000.00000 76 D30 0.00771 -0.00179 0.000001000.00000 77 D31 -0.06046 -0.04870 0.000001000.00000 78 D32 -0.05676 -0.04588 0.000001000.00000 79 D33 0.01215 0.00494 0.000001000.00000 80 D34 0.01585 0.00776 0.000001000.00000 81 D35 -0.17204 -0.13714 0.000001000.00000 82 D36 -0.16834 -0.13432 0.000001000.00000 83 D37 -0.05563 -0.05867 0.000001000.00000 84 D38 0.01539 0.02818 0.000001000.00000 85 D39 -0.16793 -0.11973 0.000001000.00000 86 D40 -0.05491 -0.06251 0.000001000.00000 87 D41 0.01611 0.02434 0.000001000.00000 88 D42 -0.16721 -0.12357 0.000001000.00000 RFO step: Lambda0=3.741685484D-06 Lambda=-6.10222291D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05301714 RMS(Int)= 0.00223633 Iteration 2 RMS(Cart)= 0.00314249 RMS(Int)= 0.00064280 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00064278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60433 -0.00209 0.00000 0.00125 0.00127 2.60560 R2 4.20532 0.00154 0.00000 -0.15627 -0.15616 4.04916 R3 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 R4 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R5 2.60248 -0.00055 0.00000 0.00710 0.00707 2.60956 R6 2.03508 -0.00110 0.00000 0.00123 0.00123 2.03631 R7 4.19715 0.00103 0.00000 -0.17234 -0.17245 4.02470 R8 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R9 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R10 2.60249 -0.00055 0.00000 0.00710 0.00707 2.60956 R11 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R12 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R13 2.60433 -0.00210 0.00000 0.00124 0.00127 2.60560 R14 2.03508 -0.00110 0.00000 0.00123 0.00123 2.03631 R15 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R16 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 A1 1.73471 0.00215 0.00000 0.05732 0.05653 1.79124 A2 2.10644 -0.00066 0.00000 -0.00720 -0.00985 2.09658 A3 2.08700 -0.00019 0.00000 -0.00840 -0.00845 2.07855 A4 1.70480 0.00241 0.00000 0.04171 0.04167 1.74647 A5 1.61203 -0.00237 0.00000 -0.02981 -0.02927 1.58276 A6 2.02269 -0.00004 0.00000 -0.01240 -0.01258 2.01011 A7 2.11726 0.00207 0.00000 -0.01013 -0.01064 2.10662 A8 2.05535 -0.00127 0.00000 0.00026 0.00020 2.05554 A9 2.05716 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A10 1.73641 0.00215 0.00000 0.06014 0.05929 1.79570 A11 2.11065 -0.00080 0.00000 -0.01110 -0.01246 2.09818 A12 2.08520 -0.00031 0.00000 -0.00867 -0.00908 2.07612 A13 1.72536 0.00174 0.00000 0.01394 0.01435 1.73971 A14 1.59905 -0.00187 0.00000 -0.01305 -0.01258 1.58647 A15 2.01625 0.00026 0.00000 -0.00562 -0.00607 2.01019 A16 1.73642 0.00215 0.00000 0.06014 0.05929 1.79571 A17 1.59905 -0.00187 0.00000 -0.01306 -0.01259 1.58646 A18 1.72536 0.00175 0.00000 0.01395 0.01436 1.73972 A19 2.08520 -0.00031 0.00000 -0.00868 -0.00909 2.07612 A20 2.11064 -0.00080 0.00000 -0.01109 -0.01246 2.09818 A21 2.01626 0.00026 0.00000 -0.00563 -0.00607 2.01019 A22 2.11726 0.00207 0.00000 -0.01013 -0.01064 2.10662 A23 2.05717 -0.00127 0.00000 -0.00059 -0.00064 2.05653 A24 2.05535 -0.00127 0.00000 0.00026 0.00019 2.05554 A25 1.73470 0.00215 0.00000 0.05733 0.05653 1.79124 A26 1.61203 -0.00237 0.00000 -0.02981 -0.02926 1.58277 A27 1.70481 0.00241 0.00000 0.04169 0.04165 1.74646 A28 2.08699 -0.00019 0.00000 -0.00839 -0.00844 2.07855 A29 2.10644 -0.00066 0.00000 -0.00720 -0.00986 2.09659 A30 2.02269 -0.00004 0.00000 -0.01241 -0.01258 2.01011 D1 1.27008 -0.00486 0.00000 -0.10945 -0.10956 1.16052 D2 -1.51882 -0.00309 0.00000 -0.07611 -0.07606 -1.59489 D3 3.09939 -0.00075 0.00000 -0.02372 -0.02423 3.07516 D4 0.31049 0.00102 0.00000 0.00962 0.00926 0.31975 D5 -0.44311 -0.00330 0.00000 -0.10652 -0.10633 -0.54944 D6 3.05118 -0.00153 0.00000 -0.07318 -0.07284 2.97834 D7 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D8 -2.10308 0.00039 0.00000 0.00670 0.00756 -2.09552 D9 2.14639 0.00057 0.00000 0.01968 0.02142 2.16781 D10 -2.14633 -0.00057 0.00000 -0.01970 -0.02144 -2.16776 D11 2.03375 -0.00017 0.00000 -0.01299 -0.01387 2.01988 D12 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D13 2.10315 -0.00039 0.00000 -0.00673 -0.00759 2.09556 D14 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D15 -2.03368 0.00017 0.00000 0.01296 0.01384 -2.01984 D16 -1.27103 0.00486 0.00000 0.10797 0.10815 -1.16288 D17 -3.12783 0.00157 0.00000 0.05437 0.05487 -3.07295 D18 0.42748 0.00386 0.00000 0.12612 0.12589 0.55337 D19 1.51752 0.00309 0.00000 0.07475 0.07480 1.59232 D20 -0.33928 -0.00020 0.00000 0.02115 0.02152 -0.31776 D21 -3.06715 0.00209 0.00000 0.09291 0.09254 -2.97461 D22 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 D23 2.09879 -0.00043 0.00000 -0.00379 -0.00409 2.09470 D24 -2.15728 -0.00033 0.00000 -0.01046 -0.01120 -2.16848 D25 2.15735 0.00033 0.00000 0.01043 0.01117 2.16853 D26 -2.02708 -0.00010 0.00000 0.00665 0.00709 -2.01999 D27 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D28 -2.09872 0.00043 0.00000 0.00377 0.00407 -2.09465 D29 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D30 2.02716 0.00010 0.00000 -0.00668 -0.00712 2.02003 D31 1.27100 -0.00486 0.00000 -0.10797 -0.10815 1.16285 D32 -1.51757 -0.00309 0.00000 -0.07473 -0.07478 -1.59235 D33 -0.42751 -0.00386 0.00000 -0.12611 -0.12588 -0.55339 D34 3.06710 -0.00209 0.00000 -0.09287 -0.09251 2.97460 D35 3.12781 -0.00157 0.00000 -0.05435 -0.05486 3.07295 D36 0.33923 0.00020 0.00000 -0.02112 -0.02149 0.31775 D37 -1.27011 0.00486 0.00000 0.10946 0.10957 -1.16054 D38 0.44307 0.00330 0.00000 0.10654 0.10635 0.54942 D39 -3.09942 0.00076 0.00000 0.02375 0.02426 -3.07516 D40 1.51882 0.00309 0.00000 0.07610 0.07605 1.59487 D41 -3.05118 0.00153 0.00000 0.07318 0.07284 -2.97835 D42 -0.31049 -0.00102 0.00000 -0.00961 -0.00926 -0.31975 Item Value Threshold Converged? Maximum Force 0.004863 0.000450 NO RMS Force 0.001832 0.000300 NO Maximum Displacement 0.225212 0.001800 NO RMS Displacement 0.052787 0.001200 NO Predicted change in Energy=-3.764044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096375 -0.804608 -2.044785 2 6 0 -0.729543 0.487892 -1.734884 3 6 0 0.601242 0.855509 -1.706539 4 6 0 1.365376 -0.253711 -0.056782 5 6 0 0.255587 -0.942139 0.391960 6 6 0 -0.327570 -1.920590 -0.385032 7 1 0 -2.128367 -1.095849 -2.004696 8 1 0 -1.429355 1.088545 -1.177540 9 1 0 -0.349380 -0.479209 1.154104 10 1 0 0.289971 -2.500583 -1.044462 11 1 0 -1.224987 -2.407192 -0.054433 12 1 0 -0.488072 -1.371231 -2.724123 13 1 0 0.881544 1.845812 -1.403385 14 1 0 1.288693 0.370221 -2.372957 15 1 0 2.064913 -0.756501 -0.697140 16 1 0 1.775089 0.548708 0.525826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378826 0.000000 3 C 2.398396 1.380917 0.000000 4 C 3.211831 2.784724 2.129781 0.000000 5 C 2.790061 2.745712 2.784728 1.380918 0.000000 6 C 2.142722 2.790066 3.211821 2.398396 1.378824 7 H 1.073049 2.130198 3.368599 4.087763 3.383907 8 H 2.108795 1.077568 2.111272 3.296706 3.070185 9 H 3.301027 3.070189 3.296731 2.111276 1.077568 10 H 2.408098 3.232194 3.434908 2.679635 2.119727 11 H 2.558577 3.383917 4.087760 3.368600 2.130199 12 H 1.073590 2.119727 2.679637 3.434942 3.232202 13 H 3.368721 2.132941 1.072927 2.540753 3.374575 14 H 2.678893 2.119967 1.073409 2.399966 3.230227 15 H 3.436888 3.230233 2.399957 1.073409 2.119967 16 H 4.084704 3.374565 2.540767 1.072927 2.132939 6 7 8 9 10 6 C 0.000000 7 H 2.558589 0.000000 8 H 3.301044 2.438111 0.000000 9 H 2.108791 3.677371 3.010110 0.000000 10 H 1.073591 2.956972 3.981913 3.054246 0.000000 11 H 1.073049 2.517785 3.677405 2.438108 1.812174 12 H 2.408091 1.812175 3.054248 3.981908 2.168421 13 H 4.084701 4.251413 2.442276 3.669012 4.401129 14 H 3.436854 3.736479 3.054963 3.980576 3.317207 15 H 2.678896 4.405502 3.980563 3.054965 2.512543 16 H 3.368719 4.934073 3.668970 2.442277 3.737587 11 12 13 14 15 11 H 0.000000 12 H 2.956942 0.000000 13 H 4.934084 3.737588 0.000000 14 H 4.405470 2.512542 1.811963 0.000000 15 H 3.736481 3.317270 2.944686 2.163419 0.000000 16 H 4.251411 4.401162 2.490533 2.944721 1.811964 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 1.071373 1.199060 -0.183481 2 6 0 1.372856 0.000260 0.427376 3 6 0 1.064878 -1.199326 -0.183423 4 6 0 -1.064902 -1.199312 -0.183400 5 6 0 -1.372856 0.000294 0.427375 6 6 0 -1.071348 1.199075 -0.183504 7 1 0 1.258913 2.124963 0.325407 8 1 0 1.505052 0.000904 1.496804 9 1 0 -1.505058 0.000967 1.496803 10 1 0 -1.084190 1.256439 -1.255484 11 1 0 -1.258872 2.124994 0.325362 12 1 0 1.084231 1.256446 -1.255460 13 1 0 1.245245 -2.126427 0.325619 14 1 0 1.081691 -1.256095 -1.255198 15 1 0 -1.081728 -1.256103 -1.255174 16 1 0 -1.245288 -2.126396 0.325665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5573319 3.8027228 2.4155861 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 229.6897761172 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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 0.000000 0.000005 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) = -231.602093490 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 -0.001912762 0.000303755 0.001712910 2 6 0.000345138 -0.000713906 -0.003436631 3 6 0.001037613 0.000222386 0.004322284 4 6 -0.001549131 0.003975732 -0.001261791 5 6 0.001899950 -0.002970481 -0.000079952 6 6 -0.002260272 0.000805798 0.000964747 7 1 -0.000478042 0.000132914 -0.000674391 8 1 0.000354563 0.000240726 -0.002279750 9 1 0.001620910 -0.001596182 0.000453073 10 1 0.000635490 -0.001342873 0.001668642 11 1 0.000069809 -0.000662185 0.000508344 12 1 -0.000957602 0.000969388 -0.001770599 13 1 -0.000374063 0.000984450 -0.001254249 14 1 -0.000605145 0.001620903 -0.002212115 15 1 0.001386148 -0.001269451 0.002086829 16 1 0.000787396 -0.000700974 0.001252649 ------------------------------------------------------------------- Cartesian Forces: Max 0.004322284 RMS 0.001588661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004102822 RMS 0.001128877 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 --- -0.21936 0.00603 0.01450 0.01630 0.02077 Eigenvalues --- 0.02519 0.04137 0.04964 0.05251 0.06227 Eigenvalues --- 0.06268 0.06392 0.06600 0.06638 0.07008 Eigenvalues --- 0.07927 0.08189 0.08282 0.08286 0.08679 Eigenvalues --- 0.09689 0.09892 0.14849 0.14872 0.15777 Eigenvalues --- 0.16233 0.19091 0.31536 0.36028 0.36028 Eigenvalues --- 0.36028 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36064 0.36368 0.38694 0.39288 0.40589 Eigenvalues --- 0.41472 0.489461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.58957 -0.56424 0.18364 0.18363 -0.17613 R5 D35 D17 D20 D36 1 -0.17613 -0.13258 0.13256 0.13129 -0.13128 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06471 0.18364 -0.00155 -0.21936 2 R2 -0.57926 -0.56424 0.00000 0.00603 3 R3 0.00412 -0.00113 0.00000 0.01450 4 R4 0.00342 -0.00100 0.00300 0.01630 5 R5 -0.06495 -0.17613 0.00000 0.02077 6 R6 0.00000 0.01972 0.00103 0.02519 7 R7 0.57722 0.58957 0.00000 0.04137 8 R8 -0.00420 -0.00243 0.00013 0.04964 9 R9 -0.00348 0.00099 0.00000 0.05251 10 R10 -0.06495 -0.17613 -0.00084 0.06227 11 R11 -0.00347 0.00099 0.00000 0.06268 12 R12 -0.00418 -0.00243 0.00000 0.06392 13 R13 0.06471 0.18363 0.00000 0.06600 14 R14 0.00000 0.01971 -0.00016 0.06638 15 R15 0.00343 -0.00100 -0.00365 0.07008 16 R16 0.00414 -0.00113 0.00000 0.07927 17 A1 0.10876 0.10293 -0.00064 0.08189 18 A2 -0.04281 -0.03216 0.00214 0.08282 19 A3 -0.01771 -0.02279 -0.00002 0.08286 20 A4 0.04430 0.00113 0.00000 0.08679 21 A5 0.00898 0.02545 0.00078 0.09689 22 A6 -0.01620 -0.00631 0.00170 0.09892 23 A7 -0.00016 -0.03711 -0.00018 0.14849 24 A8 -0.01040 0.02068 0.00000 0.14872 25 A9 0.01031 0.01427 0.00000 0.15777 26 A10 -0.10735 -0.09270 -0.00018 0.16233 27 A11 0.04255 0.03140 0.00000 0.19091 28 A12 0.01822 0.02489 0.00602 0.31536 29 A13 -0.04449 -0.03163 0.00049 0.36028 30 A14 -0.01045 -0.00281 0.00000 0.36028 31 A15 0.01632 0.00434 0.00009 0.36028 32 A16 -0.10735 -0.09268 0.00002 0.36030 33 A17 -0.01048 -0.00281 0.00023 0.36056 34 A18 -0.04456 -0.03168 0.00005 0.36058 35 A19 0.01828 0.02489 0.00005 0.36058 36 A20 0.04262 0.03142 0.00068 0.36064 37 A21 0.01624 0.00433 0.00000 0.36368 38 A22 -0.00015 -0.03712 -0.00531 0.38694 39 A23 0.01028 0.01430 0.00000 0.39288 40 A24 -0.01042 0.02066 0.00217 0.40589 41 A25 0.10876 0.10292 0.00000 0.41472 42 A26 0.00894 0.02544 -0.00268 0.48946 43 A27 0.04422 0.00110 0.000001000.00000 44 A28 -0.01766 -0.02276 0.000001000.00000 45 A29 -0.04274 -0.03214 0.000001000.00000 46 A30 -0.01627 -0.00633 0.000001000.00000 47 D1 0.05507 0.05941 0.000001000.00000 48 D2 0.05356 0.06204 0.000001000.00000 49 D3 0.16664 0.11817 0.000001000.00000 50 D4 0.16513 0.12081 0.000001000.00000 51 D5 -0.01469 -0.02485 0.000001000.00000 52 D6 -0.01619 -0.02221 0.000001000.00000 53 D7 0.00000 0.00002 0.000001000.00000 54 D8 0.00028 0.00203 0.000001000.00000 55 D9 0.01070 0.00322 0.000001000.00000 56 D10 -0.01066 -0.00319 0.000001000.00000 57 D11 -0.01038 -0.00118 0.000001000.00000 58 D12 0.00004 0.00001 0.000001000.00000 59 D13 -0.00033 -0.00203 0.000001000.00000 60 D14 -0.00005 -0.00002 0.000001000.00000 61 D15 0.01037 0.00117 0.000001000.00000 62 D16 0.05780 0.04264 0.000001000.00000 63 D17 0.16890 0.13256 0.000001000.00000 64 D18 -0.01251 -0.00785 0.000001000.00000 65 D19 0.05486 0.04137 0.000001000.00000 66 D20 0.16597 0.13129 0.000001000.00000 67 D21 -0.01545 -0.00912 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00004 0.01111 0.000001000.00000 70 D24 0.01001 0.01182 0.000001000.00000 71 D25 -0.01005 -0.01183 0.000001000.00000 72 D26 -0.01009 -0.00071 0.000001000.00000 73 D27 -0.00004 -0.00001 0.000001000.00000 74 D28 0.00009 -0.01111 0.000001000.00000 75 D29 0.00005 0.00001 0.000001000.00000 76 D30 0.01010 0.00071 0.000001000.00000 77 D31 -0.05780 -0.04263 0.000001000.00000 78 D32 -0.05474 -0.04133 0.000001000.00000 79 D33 0.01253 0.00786 0.000001000.00000 80 D34 0.01559 0.00916 0.000001000.00000 81 D35 -0.16897 -0.13258 0.000001000.00000 82 D36 -0.16591 -0.13128 0.000001000.00000 83 D37 -0.05506 -0.05942 0.000001000.00000 84 D38 0.01467 0.02483 0.000001000.00000 85 D39 -0.16657 -0.11815 0.000001000.00000 86 D40 -0.05369 -0.06208 0.000001000.00000 87 D41 0.01605 0.02217 0.000001000.00000 88 D42 -0.16519 -0.12081 0.000001000.00000 RFO step: Lambda0=1.099694965D-05 Lambda=-1.06690541D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01541617 RMS(Int)= 0.00026186 Iteration 2 RMS(Cart)= 0.00024122 RMS(Int)= 0.00017030 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60560 0.00063 0.00000 0.00601 0.00601 2.61161 R2 4.04916 0.00410 0.00000 -0.03100 -0.03099 4.01816 R3 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 R4 2.02879 0.00007 0.00000 0.00033 0.00033 2.02913 R5 2.60956 0.00152 0.00000 0.00694 0.00694 2.61649 R6 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R7 4.02470 0.00312 0.00000 -0.02305 -0.02306 4.00164 R8 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R9 2.02845 0.00025 0.00000 0.00089 0.00089 2.02933 R10 2.60956 0.00152 0.00000 0.00694 0.00694 2.61649 R11 2.02845 0.00025 0.00000 0.00089 0.00089 2.02933 R12 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R13 2.60560 0.00064 0.00000 0.00601 0.00601 2.61161 R14 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R15 2.02879 0.00007 0.00000 0.00033 0.00033 2.02913 R16 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 A1 1.79124 -0.00025 0.00000 0.01114 0.01104 1.80228 A2 2.09658 -0.00010 0.00000 -0.00401 -0.00434 2.09224 A3 2.07855 -0.00040 0.00000 -0.00745 -0.00778 2.07077 A4 1.74647 0.00109 0.00000 0.01577 0.01585 1.76232 A5 1.58276 0.00075 0.00000 0.01810 0.01816 1.60093 A6 2.01011 -0.00023 0.00000 -0.00964 -0.01006 2.00005 A7 2.10662 0.00300 0.00000 0.00496 0.00489 2.11151 A8 2.05554 -0.00137 0.00000 -0.00102 -0.00099 2.05455 A9 2.05652 -0.00159 0.00000 -0.00266 -0.00263 2.05389 A10 1.79570 -0.00014 0.00000 0.00948 0.00938 1.80508 A11 2.09818 -0.00046 0.00000 -0.00788 -0.00820 2.08999 A12 2.07612 -0.00042 0.00000 -0.00633 -0.00680 2.06932 A13 1.73971 0.00156 0.00000 0.01481 0.01493 1.75464 A14 1.58647 0.00104 0.00000 0.02662 0.02667 1.61314 A15 2.01019 -0.00025 0.00000 -0.00935 -0.00993 2.00026 A16 1.79571 -0.00014 0.00000 0.00948 0.00938 1.80509 A17 1.58646 0.00104 0.00000 0.02663 0.02668 1.61314 A18 1.73972 0.00156 0.00000 0.01480 0.01492 1.75465 A19 2.07612 -0.00042 0.00000 -0.00633 -0.00680 2.06932 A20 2.09818 -0.00046 0.00000 -0.00787 -0.00819 2.08999 A21 2.01019 -0.00025 0.00000 -0.00935 -0.00993 2.00025 A22 2.10662 0.00300 0.00000 0.00496 0.00489 2.11151 A23 2.05653 -0.00159 0.00000 -0.00266 -0.00264 2.05389 A24 2.05554 -0.00137 0.00000 -0.00102 -0.00099 2.05455 A25 1.79124 -0.00025 0.00000 0.01114 0.01104 1.80228 A26 1.58277 0.00075 0.00000 0.01809 0.01816 1.60093 A27 1.74646 0.00109 0.00000 0.01578 0.01585 1.76231 A28 2.07855 -0.00040 0.00000 -0.00744 -0.00778 2.07077 A29 2.09659 -0.00010 0.00000 -0.00401 -0.00434 2.09224 A30 2.01011 -0.00023 0.00000 -0.00964 -0.01006 2.00005 D1 1.16052 -0.00115 0.00000 -0.02280 -0.02287 1.13766 D2 -1.59489 -0.00086 0.00000 -0.02586 -0.02589 -1.62078 D3 3.07516 -0.00001 0.00000 0.00272 0.00258 3.07774 D4 0.31975 0.00027 0.00000 -0.00034 -0.00044 0.31931 D5 -0.54944 -0.00177 0.00000 -0.04857 -0.04847 -0.59791 D6 2.97834 -0.00148 0.00000 -0.05163 -0.05150 2.92683 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D8 -2.09552 0.00025 0.00000 0.00128 0.00128 -2.09424 D9 2.16781 0.00022 0.00000 0.00588 0.00588 2.17368 D10 -2.16776 -0.00022 0.00000 -0.00591 -0.00591 -2.17367 D11 2.01988 0.00003 0.00000 -0.00462 -0.00461 2.01527 D12 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D13 2.09556 -0.00025 0.00000 -0.00131 -0.00132 2.09425 D14 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D15 -2.01984 -0.00003 0.00000 0.00459 0.00458 -2.01526 D16 -1.16288 0.00110 0.00000 0.02372 0.02377 -1.13910 D17 -3.07295 -0.00054 0.00000 0.00225 0.00242 -3.07053 D18 0.55337 0.00212 0.00000 0.05890 0.05878 0.61215 D19 1.59232 0.00086 0.00000 0.02713 0.02715 1.61947 D20 -0.31776 -0.00078 0.00000 0.00567 0.00580 -0.31196 D21 -2.97461 0.00188 0.00000 0.06232 0.06216 -2.91245 D22 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D23 2.09470 -0.00017 0.00000 0.00212 0.00215 2.09684 D24 -2.16848 -0.00007 0.00000 -0.00070 -0.00061 -2.16909 D25 2.16853 0.00007 0.00000 0.00066 0.00057 2.16910 D26 -2.01999 -0.00010 0.00000 0.00280 0.00274 -2.01725 D27 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D28 -2.09465 0.00017 0.00000 -0.00215 -0.00218 -2.09683 D29 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D30 2.02003 0.00010 0.00000 -0.00283 -0.00277 2.01726 D31 1.16285 -0.00110 0.00000 -0.02370 -0.02376 1.13910 D32 -1.59235 -0.00086 0.00000 -0.02711 -0.02712 -1.61947 D33 -0.55339 -0.00212 0.00000 -0.05889 -0.05877 -0.61216 D34 2.97460 -0.00188 0.00000 -0.06230 -0.06214 2.91246 D35 3.07295 0.00054 0.00000 -0.00225 -0.00241 3.07054 D36 0.31775 0.00078 0.00000 -0.00565 -0.00578 0.31197 D37 -1.16054 0.00115 0.00000 0.02282 0.02288 -1.13766 D38 0.54942 0.00177 0.00000 0.04859 0.04849 0.59791 D39 -3.07516 0.00001 0.00000 -0.00271 -0.00257 -3.07774 D40 1.59487 0.00086 0.00000 0.02586 0.02590 1.62077 D41 -2.97835 0.00148 0.00000 0.05164 0.05150 -2.92684 D42 -0.31975 -0.00027 0.00000 0.00034 0.00044 -0.31931 Item Value Threshold Converged? Maximum Force 0.004103 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.066307 0.001800 NO RMS Displacement 0.015441 0.001200 NO Predicted change in Energy=-5.430520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098652 -0.810862 -2.037346 2 6 0 -0.728108 0.488039 -1.744960 3 6 0 0.606015 0.855787 -1.700686 4 6 0 1.365778 -0.247088 -0.060392 5 6 0 0.262313 -0.949665 0.393299 6 6 0 -0.335744 -1.918299 -0.390291 7 1 0 -2.135045 -1.090666 -2.009319 8 1 0 -1.434568 1.102832 -1.212628 9 1 0 -0.328398 -0.502916 1.175546 10 1 0 0.283239 -2.513190 -1.035226 11 1 0 -1.225458 -2.411027 -0.045598 12 1 0 -0.502886 -1.372059 -2.732397 13 1 0 0.874253 1.853386 -1.407597 14 1 0 1.289385 0.392497 -2.387403 15 1 0 2.081771 -0.757725 -0.676685 16 1 0 1.774873 0.546032 0.536814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382005 0.000000 3 C 2.407686 1.384588 0.000000 4 C 3.209299 2.786133 2.117578 0.000000 5 C 2.789180 2.760449 2.786137 1.384588 0.000000 6 C 2.126320 2.789183 3.209299 2.407686 1.382004 7 H 1.073865 2.131119 3.375996 4.094594 3.397025 8 H 2.110740 1.077235 2.112632 3.315399 3.109847 9 H 3.318252 3.109842 3.315405 2.112634 1.077235 10 H 2.410765 3.245600 3.449207 2.693958 2.117954 11 H 2.558059 3.397024 4.094592 3.375996 2.131120 12 H 1.073767 2.117952 2.693955 3.449213 3.245600 13 H 3.374486 2.132028 1.073804 2.543334 3.387446 14 H 2.696912 2.119466 1.073878 2.414515 3.254010 15 H 3.459670 3.254007 2.414510 1.073878 2.119466 16 H 4.089574 3.387444 2.543341 1.073804 2.132029 6 7 8 9 10 6 C 0.000000 7 H 2.558068 0.000000 8 H 3.318265 2.436559 0.000000 9 H 2.110737 3.708476 3.083085 0.000000 10 H 1.073767 2.969937 4.007237 3.050052 0.000000 11 H 1.073865 2.535134 3.708489 2.436555 1.807198 12 H 2.410762 1.807198 3.050052 4.007228 2.191018 13 H 4.089573 4.252691 2.435570 3.697453 4.422097 14 H 3.459664 3.750925 3.050343 4.014174 3.359127 15 H 2.696912 4.434896 4.014169 3.050344 2.538687 16 H 3.374486 4.944597 3.697444 2.435574 3.749016 11 12 13 14 15 11 H 0.000000 12 H 2.969924 0.000000 13 H 4.944597 3.749013 0.000000 14 H 4.434888 2.538683 1.807360 0.000000 15 H 3.750925 3.359139 2.968204 2.208494 0.000000 16 H 4.252692 4.422104 2.510185 2.968219 1.807359 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 1.063156 1.203697 -0.180649 2 6 0 1.380224 0.000646 0.421077 3 6 0 1.058793 -1.203985 -0.181110 4 6 0 -1.058785 -1.203992 -0.181101 5 6 0 -1.380225 0.000641 0.421076 6 6 0 -1.063164 1.203690 -0.180657 7 1 0 1.267563 2.126775 0.328596 8 1 0 1.541544 0.000325 1.486164 9 1 0 -1.541540 0.000331 1.486164 10 1 0 -1.095511 1.267683 -1.252027 11 1 0 -1.267571 2.126770 0.328583 12 1 0 1.095507 1.267694 -1.252019 13 1 0 1.255098 -2.125895 0.333283 14 1 0 1.104250 -1.270975 -1.251932 15 1 0 -1.104244 -1.270989 -1.251923 16 1 0 -1.255088 -2.125901 0.333296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5399902 3.8036975 2.4052101 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 229.3683079827 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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 0.000000 -0.000006 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) = -231.602654076 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 -0.001316619 0.002961357 -0.001002342 2 6 0.000645851 -0.000970070 -0.002060412 3 6 -0.001355926 0.000339113 0.001275129 4 6 -0.001588549 0.000676213 0.000772393 5 6 0.001262011 -0.001864556 -0.000730061 6 6 0.000685185 0.000054129 0.003321204 7 1 -0.000148496 0.000254983 0.000257674 8 1 0.000481133 -0.000401374 -0.000616283 9 1 0.000550337 -0.000500913 -0.000467705 10 1 0.000217165 -0.000260131 -0.000318443 11 1 -0.000157861 0.000268853 0.000237179 12 1 0.000240866 -0.000295018 -0.000266919 13 1 -0.000413368 0.000427259 -0.000515011 14 1 0.000465663 -0.000282523 -0.000096278 15 1 0.000293898 -0.000033060 -0.000467325 16 1 0.000138711 -0.000374262 0.000677199 ------------------------------------------------------------------- Cartesian Forces: Max 0.003321204 RMS 0.000973673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002829099 RMS 0.000612444 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 --- -0.21903 0.00603 0.01426 0.01689 0.02071 Eigenvalues --- 0.02477 0.04187 0.04876 0.05336 0.06088 Eigenvalues --- 0.06248 0.06480 0.06668 0.06735 0.07135 Eigenvalues --- 0.07904 0.08168 0.08261 0.08277 0.08653 Eigenvalues --- 0.09835 0.10028 0.14878 0.14904 0.15927 Eigenvalues --- 0.16292 0.19192 0.31268 0.36025 0.36028 Eigenvalues --- 0.36028 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36064 0.36368 0.38578 0.39278 0.40575 Eigenvalues --- 0.41507 0.488691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.59821 -0.55752 0.18269 0.18268 -0.17703 R5 D35 D17 D20 D36 1 -0.17702 -0.13028 0.13026 0.12819 -0.12819 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.18269 -0.00189 -0.21903 2 R2 -0.57953 -0.55752 0.00000 0.00603 3 R3 0.00414 -0.00135 0.00000 0.01426 4 R4 0.00344 -0.00109 -0.00040 0.01689 5 R5 -0.06468 -0.17702 0.00000 0.02071 6 R6 0.00000 0.01964 0.00037 0.02477 7 R7 0.57854 0.59821 0.00000 0.04187 8 R8 -0.00418 -0.00265 -0.00021 0.04876 9 R9 -0.00346 0.00084 0.00000 0.05336 10 R10 -0.06467 -0.17703 -0.00038 0.06088 11 R11 -0.00346 0.00084 0.00000 0.06248 12 R12 -0.00416 -0.00265 0.00000 0.06480 13 R13 0.06458 0.18268 0.00000 0.06668 14 R14 0.00000 0.01963 0.00005 0.06735 15 R15 0.00344 -0.00109 0.00016 0.07135 16 R16 0.00416 -0.00135 0.00000 0.07904 17 A1 0.10826 0.10031 0.00009 0.08168 18 A2 -0.04599 -0.03354 0.00000 0.08261 19 A3 -0.02073 -0.02367 0.00023 0.08277 20 A4 0.04530 -0.00145 0.00000 0.08653 21 A5 0.00952 0.02180 -0.00034 0.09835 22 A6 -0.01845 -0.00579 -0.00012 0.10028 23 A7 -0.00002 -0.03676 -0.00001 0.14878 24 A8 -0.01010 0.02048 0.00000 0.14904 25 A9 0.01002 0.01390 0.00000 0.15927 26 A10 -0.10766 -0.09427 -0.00107 0.16292 27 A11 0.04563 0.03542 0.00000 0.19192 28 A12 0.02184 0.02896 0.00218 0.31268 29 A13 -0.04571 -0.03574 0.00084 0.36025 30 A14 -0.01003 -0.00813 0.00002 0.36028 31 A15 0.01898 0.00882 0.00003 0.36028 32 A16 -0.10766 -0.09425 0.00056 0.36031 33 A17 -0.01006 -0.00814 -0.00001 0.36056 34 A18 -0.04578 -0.03578 -0.00001 0.36058 35 A19 0.02190 0.02896 0.00000 0.36058 36 A20 0.04569 0.03544 -0.00004 0.36064 37 A21 0.01891 0.00881 0.00000 0.36368 38 A22 -0.00002 -0.03677 -0.00149 0.38578 39 A23 0.01000 0.01393 0.00000 0.39278 40 A24 -0.01012 0.02045 0.00033 0.40575 41 A25 0.10826 0.10030 0.00000 0.41507 42 A26 0.00949 0.02180 -0.00441 0.48869 43 A27 0.04522 -0.00148 0.000001000.00000 44 A28 -0.02067 -0.02364 0.000001000.00000 45 A29 -0.04593 -0.03352 0.000001000.00000 46 A30 -0.01852 -0.00581 0.000001000.00000 47 D1 0.05486 0.06351 0.000001000.00000 48 D2 0.05301 0.06697 0.000001000.00000 49 D3 0.16608 0.11671 0.000001000.00000 50 D4 0.16422 0.12018 0.000001000.00000 51 D5 -0.01380 -0.01402 0.000001000.00000 52 D6 -0.01565 -0.01056 0.000001000.00000 53 D7 0.00000 0.00002 0.000001000.00000 54 D8 0.00028 0.00119 0.000001000.00000 55 D9 0.01143 0.00235 0.000001000.00000 56 D10 -0.01139 -0.00232 0.000001000.00000 57 D11 -0.01111 -0.00114 0.000001000.00000 58 D12 0.00004 0.00001 0.000001000.00000 59 D13 -0.00033 -0.00119 0.000001000.00000 60 D14 -0.00005 -0.00001 0.000001000.00000 61 D15 0.01109 0.00115 0.000001000.00000 62 D16 0.05611 0.03640 0.000001000.00000 63 D17 0.16695 0.13026 0.000001000.00000 64 D18 -0.01261 -0.01963 0.000001000.00000 65 D19 0.05370 0.03433 0.000001000.00000 66 D20 0.16455 0.12819 0.000001000.00000 67 D21 -0.01501 -0.02170 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00033 0.01015 0.000001000.00000 70 D24 0.01057 0.01248 0.000001000.00000 71 D25 -0.01060 -0.01248 0.000001000.00000 72 D26 -0.01094 -0.00233 0.000001000.00000 73 D27 -0.00004 0.00000 0.000001000.00000 74 D28 0.00039 -0.01013 0.000001000.00000 75 D29 0.00005 0.00001 0.000001000.00000 76 D30 0.01095 0.00235 0.000001000.00000 77 D31 -0.05611 -0.03639 0.000001000.00000 78 D32 -0.05358 -0.03430 0.000001000.00000 79 D33 0.01262 0.01964 0.000001000.00000 80 D34 0.01515 0.02173 0.000001000.00000 81 D35 -0.16702 -0.13028 0.000001000.00000 82 D36 -0.16449 -0.12819 0.000001000.00000 83 D37 -0.05485 -0.06353 0.000001000.00000 84 D38 0.01378 0.01400 0.000001000.00000 85 D39 -0.16601 -0.11669 0.000001000.00000 86 D40 -0.05313 -0.06701 0.000001000.00000 87 D41 0.01551 0.01052 0.000001000.00000 88 D42 -0.16428 -0.12018 0.000001000.00000 RFO step: Lambda0=1.637685932D-05 Lambda=-9.14058383D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00434550 RMS(Int)= 0.00001634 Iteration 2 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61161 -0.00155 0.00000 -0.00014 -0.00014 2.61147 R2 4.01816 0.00283 0.00000 -0.00753 -0.00753 4.01063 R3 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 R4 2.02913 0.00046 0.00000 0.00146 0.00146 2.03058 R5 2.61649 -0.00086 0.00000 -0.00279 -0.00279 2.61370 R6 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R7 4.00164 0.00108 0.00000 0.00477 0.00477 4.00641 R8 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R9 2.02933 0.00048 0.00000 0.00151 0.00151 2.03085 R10 2.61649 -0.00086 0.00000 -0.00279 -0.00279 2.61370 R11 2.02933 0.00048 0.00000 0.00151 0.00151 2.03085 R12 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R13 2.61161 -0.00155 0.00000 -0.00014 -0.00014 2.61147 R14 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R15 2.02913 0.00046 0.00000 0.00146 0.00146 2.03058 R16 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 A1 1.80228 -0.00002 0.00000 0.00498 0.00497 1.80725 A2 2.09224 -0.00025 0.00000 -0.00361 -0.00363 2.08861 A3 2.07077 0.00015 0.00000 0.00027 0.00027 2.07103 A4 1.76232 0.00050 0.00000 0.00273 0.00275 1.76506 A5 1.60093 -0.00051 0.00000 -0.00047 -0.00046 1.60046 A6 2.00005 0.00012 0.00000 -0.00037 -0.00038 1.99967 A7 2.11151 0.00127 0.00000 0.00136 0.00135 2.11286 A8 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05314 A9 2.05389 -0.00073 0.00000 -0.00206 -0.00207 2.05183 A10 1.80508 0.00026 0.00000 0.00281 0.00279 1.80788 A11 2.08999 -0.00044 0.00000 -0.00322 -0.00323 2.08676 A12 2.06932 0.00018 0.00000 0.00179 0.00179 2.07111 A13 1.75464 0.00078 0.00000 0.00345 0.00346 1.75810 A14 1.61314 -0.00067 0.00000 -0.00309 -0.00309 1.61006 A15 2.00026 0.00007 0.00000 -0.00021 -0.00021 2.00005 A16 1.80509 0.00026 0.00000 0.00280 0.00279 1.80788 A17 1.61314 -0.00067 0.00000 -0.00309 -0.00308 1.61005 A18 1.75465 0.00078 0.00000 0.00345 0.00346 1.75810 A19 2.06932 0.00018 0.00000 0.00179 0.00179 2.07111 A20 2.08999 -0.00044 0.00000 -0.00322 -0.00323 2.08676 A21 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00005 A22 2.11151 0.00127 0.00000 0.00136 0.00135 2.11285 A23 2.05389 -0.00073 0.00000 -0.00206 -0.00207 2.05183 A24 2.05455 -0.00061 0.00000 -0.00141 -0.00141 2.05313 A25 1.80228 -0.00002 0.00000 0.00499 0.00497 1.80725 A26 1.60093 -0.00051 0.00000 -0.00047 -0.00047 1.60046 A27 1.76231 0.00050 0.00000 0.00273 0.00275 1.76506 A28 2.07077 0.00015 0.00000 0.00027 0.00027 2.07104 A29 2.09224 -0.00025 0.00000 -0.00362 -0.00363 2.08861 A30 2.00005 0.00012 0.00000 -0.00037 -0.00038 1.99967 D1 1.13766 -0.00100 0.00000 -0.00817 -0.00818 1.12948 D2 -1.62078 -0.00060 0.00000 -0.00157 -0.00157 -1.62235 D3 3.07774 -0.00050 0.00000 -0.00296 -0.00297 3.07477 D4 0.31931 -0.00010 0.00000 0.00365 0.00364 0.32294 D5 -0.59791 -0.00042 0.00000 -0.01067 -0.01067 -0.60858 D6 2.92683 -0.00002 0.00000 -0.00406 -0.00405 2.92278 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.09424 0.00000 0.00000 -0.00101 -0.00101 -2.09524 D9 2.17368 -0.00007 0.00000 -0.00086 -0.00085 2.17283 D10 -2.17367 0.00007 0.00000 0.00085 0.00084 -2.17283 D11 2.01527 0.00007 0.00000 -0.00015 -0.00016 2.01511 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.09425 0.00000 0.00000 0.00100 0.00099 2.09524 D14 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.01526 -0.00007 0.00000 0.00014 0.00015 -2.01512 D16 -1.13910 0.00086 0.00000 0.00931 0.00931 -1.12980 D17 -3.07053 -0.00009 0.00000 0.00456 0.00457 -3.06596 D18 0.61215 0.00028 0.00000 0.00792 0.00792 0.62007 D19 1.61947 0.00048 0.00000 0.00284 0.00284 1.62231 D20 -0.31196 -0.00047 0.00000 -0.00191 -0.00190 -0.31386 D21 -2.91245 -0.00009 0.00000 0.00145 0.00145 -2.91101 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.09684 0.00004 0.00000 0.00146 0.00145 2.09830 D24 -2.16909 0.00006 0.00000 0.00101 0.00101 -2.16808 D25 2.16910 -0.00006 0.00000 -0.00103 -0.00102 2.16808 D26 -2.01725 -0.00002 0.00000 0.00044 0.00044 -2.01681 D27 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -2.09683 -0.00004 0.00000 -0.00147 -0.00147 -2.09830 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 2.01726 0.00002 0.00000 -0.00045 -0.00045 2.01681 D31 1.13910 -0.00086 0.00000 -0.00930 -0.00930 1.12980 D32 -1.61947 -0.00048 0.00000 -0.00283 -0.00283 -1.62230 D33 -0.61216 -0.00028 0.00000 -0.00791 -0.00791 -0.62007 D34 2.91246 0.00009 0.00000 -0.00145 -0.00144 2.91102 D35 3.07054 0.00009 0.00000 -0.00456 -0.00457 3.06597 D36 0.31197 0.00047 0.00000 0.00191 0.00190 0.31387 D37 -1.13766 0.00100 0.00000 0.00818 0.00818 -1.12948 D38 0.59791 0.00042 0.00000 0.01067 0.01067 0.60858 D39 -3.07774 0.00050 0.00000 0.00296 0.00297 -3.07476 D40 1.62077 0.00060 0.00000 0.00157 0.00157 1.62234 D41 -2.92684 0.00002 0.00000 0.00406 0.00406 -2.92278 D42 -0.31931 0.00010 0.00000 -0.00365 -0.00364 -0.32294 Item Value Threshold Converged? Maximum Force 0.002829 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.017123 0.001800 NO RMS Displacement 0.004349 0.001200 NO Predicted change in Energy=-3.758669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098172 -0.811649 -2.035525 2 6 0 -0.727517 0.488830 -1.750734 3 6 0 0.604920 0.856489 -1.701335 4 6 0 1.365591 -0.247707 -0.059092 5 6 0 0.266257 -0.953739 0.394763 6 6 0 -0.336699 -1.917008 -0.391554 7 1 0 -2.135963 -1.086915 -2.007582 8 1 0 -1.434319 1.105137 -1.221689 9 1 0 -0.322308 -0.509071 1.179081 10 1 0 0.279615 -2.514693 -1.037744 11 1 0 -1.225710 -2.408244 -0.042401 12 1 0 -0.504727 -1.376133 -2.731092 13 1 0 0.868368 1.856015 -1.409513 14 1 0 1.292966 0.394207 -2.385311 15 1 0 2.083904 -0.753926 -0.677722 16 1 0 1.772561 0.543483 0.542581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381932 0.000000 3 C 2.407258 1.383113 0.000000 4 C 3.208496 2.790204 2.120102 0.000000 5 C 2.790727 2.769793 2.790206 1.383113 0.000000 6 C 2.122334 2.790728 3.208498 2.407258 1.381932 7 H 1.074040 2.129006 3.373877 4.094114 3.399950 8 H 2.109359 1.076705 2.109593 3.319837 3.121514 9 H 3.320725 3.121509 3.319835 2.109594 1.076705 10 H 2.407119 3.247125 3.451239 2.697468 2.118687 11 H 2.556937 3.399947 4.094113 3.373877 2.129005 12 H 1.074538 2.118685 2.697466 3.451235 3.247122 13 H 3.372773 2.128961 1.074065 2.548825 3.393032 14 H 2.700737 2.119904 1.074679 2.414254 3.255749 15 H 3.460140 3.255746 2.414252 1.074679 2.119903 16 H 4.089514 3.393033 2.548827 1.074065 2.128961 6 7 8 9 10 6 C 0.000000 7 H 2.556942 0.000000 8 H 3.320731 2.432083 0.000000 9 H 2.109357 3.711883 3.099344 0.000000 10 H 1.074538 2.968864 4.009312 3.049450 0.000000 11 H 1.074040 2.537008 3.711885 2.432080 1.807773 12 H 2.407118 1.807774 3.049450 4.009305 2.186079 13 H 4.089514 4.247885 2.429292 3.702993 4.425825 14 H 3.460143 3.754192 3.049184 4.016206 3.362220 15 H 2.700735 4.436968 4.016206 3.049185 2.546640 16 H 3.372773 4.943490 3.702997 2.429296 3.752167 11 12 13 14 15 11 H 0.000000 12 H 2.968860 0.000000 13 H 4.943487 3.752165 0.000000 14 H 4.436969 2.546639 1.808134 0.000000 15 H 3.754190 3.362213 2.970663 2.204462 0.000000 16 H 4.247885 4.425823 2.520114 2.970664 1.808133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061161 1.203640 -0.179509 2 6 0 1.384896 0.000389 0.418085 3 6 0 1.060056 -1.203618 -0.180119 4 6 0 -1.060046 -1.203625 -0.180119 5 6 0 -1.384896 0.000379 0.418086 6 6 0 -1.061172 1.203632 -0.179510 7 1 0 1.268498 2.124503 0.332921 8 1 0 1.549675 -0.000430 1.482106 9 1 0 -1.549669 -0.000438 1.482108 10 1 0 -1.093045 1.271769 -1.251412 11 1 0 -1.268510 2.124494 0.332923 12 1 0 1.093033 1.271774 -1.251412 13 1 0 1.260064 -2.123371 0.337246 14 1 0 1.102236 -1.274848 -1.251605 15 1 0 -1.102225 -1.274854 -1.251604 16 1 0 -1.260050 -2.123381 0.337244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5449396 3.7969244 2.4016839 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 229.3378470476 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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000000 -0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602703568 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 -0.001387223 0.001231159 -0.001395058 2 6 0.000936636 -0.000947184 -0.000403205 3 6 -0.000461420 0.001165304 -0.000044534 4 6 0.000118069 0.000324369 0.001205659 5 6 0.000565411 -0.000408446 -0.001204468 6 6 0.000204588 -0.001080845 0.002043175 7 1 -0.000036585 0.000002295 0.000164705 8 1 0.000080723 -0.000119498 -0.000506499 9 1 0.000297146 -0.000433123 -0.000039742 10 1 -0.000058501 0.000011536 0.000123155 11 1 -0.000117672 0.000120101 -0.000010534 12 1 -0.000107754 0.000082602 0.000017205 13 1 -0.000080451 0.000170563 -0.000388829 14 1 0.000058042 -0.000136402 0.000401425 15 1 -0.000230937 0.000283158 -0.000222460 16 1 0.000219930 -0.000265587 0.000260006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002043175 RMS 0.000632115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001836985 RMS 0.000394362 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 --- -0.20929 0.00602 0.01245 0.01419 0.02076 Eigenvalues --- 0.03063 0.04189 0.05047 0.05338 0.06139 Eigenvalues --- 0.06249 0.06485 0.06680 0.06804 0.07129 Eigenvalues --- 0.07893 0.08173 0.08276 0.08286 0.08672 Eigenvalues --- 0.09772 0.10086 0.14849 0.14877 0.15980 Eigenvalues --- 0.16281 0.19235 0.28932 0.36028 0.36028 Eigenvalues --- 0.36029 0.36053 0.36058 0.36058 0.36059 Eigenvalues --- 0.36169 0.36368 0.37889 0.39299 0.40528 Eigenvalues --- 0.41524 0.471281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.61922 -0.52278 0.18216 0.18215 -0.17589 R5 D36 D20 D3 D39 1 -0.17589 -0.13592 0.13592 0.12776 -0.12774 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.18216 -0.00099 -0.20929 2 R2 -0.57910 -0.52278 0.00000 0.00602 3 R3 0.00415 -0.00212 -0.00081 0.01245 4 R4 0.00345 -0.00421 0.00000 0.01419 5 R5 -0.06455 -0.17589 0.00000 0.02076 6 R6 0.00000 0.01979 -0.00045 0.03063 7 R7 0.57946 0.61922 0.00000 0.04189 8 R8 -0.00417 -0.00369 -0.00026 0.05047 9 R9 -0.00345 -0.00252 0.00000 0.05338 10 R10 -0.06455 -0.17589 -0.00014 0.06139 11 R11 -0.00345 -0.00252 0.00000 0.06249 12 R12 -0.00415 -0.00369 0.00000 0.06485 13 R13 0.06460 0.18215 0.00000 0.06680 14 R14 0.00000 0.01977 -0.00012 0.06804 15 R15 0.00345 -0.00421 0.00003 0.07129 16 R16 0.00417 -0.00211 0.00000 0.07893 17 A1 0.10791 0.08351 0.00016 0.08173 18 A2 -0.04663 -0.02293 0.00000 0.08276 19 A3 -0.02119 -0.02394 0.00022 0.08286 20 A4 0.04577 -0.00958 0.00000 0.08672 21 A5 0.00974 0.01919 -0.00033 0.09772 22 A6 -0.01873 -0.00270 0.00010 0.10086 23 A7 0.00008 -0.03115 0.00000 0.14849 24 A8 -0.00987 0.02075 0.00000 0.14877 25 A9 0.00987 0.01574 0.00000 0.15980 26 A10 -0.10825 -0.10826 0.00027 0.16281 27 A11 0.04611 0.04663 0.00000 0.19235 28 A12 0.02188 0.02666 0.00279 0.28932 29 A13 -0.04597 -0.04497 0.00000 0.36028 30 A14 -0.00931 -0.00656 0.00000 0.36028 31 A15 0.01906 0.01167 0.00002 0.36029 32 A16 -0.10825 -0.10824 0.00004 0.36053 33 A17 -0.00934 -0.00658 0.00001 0.36058 34 A18 -0.04605 -0.04500 0.00000 0.36058 35 A19 0.02193 0.02667 0.00002 0.36059 36 A20 0.04618 0.04664 -0.00026 0.36169 37 A21 0.01899 0.01166 0.00000 0.36368 38 A22 0.00008 -0.03116 -0.00137 0.37889 39 A23 0.00985 0.01577 0.00000 0.39299 40 A24 -0.00989 0.02072 0.00065 0.40528 41 A25 0.10792 0.08350 0.00000 0.41524 42 A26 0.00971 0.01919 -0.00117 0.47128 43 A27 0.04570 -0.00962 0.000001000.00000 44 A28 -0.02113 -0.02391 0.000001000.00000 45 A29 -0.04657 -0.02291 0.000001000.00000 46 A30 -0.01880 -0.00272 0.000001000.00000 47 D1 0.05553 0.09175 0.000001000.00000 48 D2 0.05320 0.07260 0.000001000.00000 49 D3 0.16642 0.12776 0.000001000.00000 50 D4 0.16408 0.10861 0.000001000.00000 51 D5 -0.01313 0.02731 0.000001000.00000 52 D6 -0.01546 0.00817 0.000001000.00000 53 D7 0.00000 0.00005 0.000001000.00000 54 D8 0.00043 0.00481 0.000001000.00000 55 D9 0.01170 0.00437 0.000001000.00000 56 D10 -0.01166 -0.00428 0.000001000.00000 57 D11 -0.01123 0.00048 0.000001000.00000 58 D12 0.00004 0.00004 0.000001000.00000 59 D13 -0.00048 -0.00475 0.000001000.00000 60 D14 -0.00005 0.00001 0.000001000.00000 61 D15 0.01122 -0.00043 0.000001000.00000 62 D16 0.05493 0.00618 0.000001000.00000 63 D17 0.16594 0.11570 0.000001000.00000 64 D18 -0.01349 -0.05732 0.000001000.00000 65 D19 0.05302 0.02640 0.000001000.00000 66 D20 0.16403 0.13592 0.000001000.00000 67 D21 -0.01540 -0.03710 0.000001000.00000 68 D22 0.00000 0.00004 0.000001000.00000 69 D23 -0.00005 0.00578 0.000001000.00000 70 D24 0.01113 0.01020 0.000001000.00000 71 D25 -0.01117 -0.01014 0.000001000.00000 72 D26 -0.01122 -0.00440 0.000001000.00000 73 D27 -0.00004 0.00003 0.000001000.00000 74 D28 0.00010 -0.00569 0.000001000.00000 75 D29 0.00005 0.00004 0.000001000.00000 76 D30 0.01123 0.00447 0.000001000.00000 77 D31 -0.05494 -0.00621 0.000001000.00000 78 D32 -0.05290 -0.02639 0.000001000.00000 79 D33 0.01351 0.05731 0.000001000.00000 80 D34 0.01554 0.03712 0.000001000.00000 81 D35 -0.16601 -0.11574 0.000001000.00000 82 D36 -0.16397 -0.13592 0.000001000.00000 83 D37 -0.05552 -0.09179 0.000001000.00000 84 D38 0.01311 -0.02735 0.000001000.00000 85 D39 -0.16635 -0.12774 0.000001000.00000 86 D40 -0.05332 -0.07267 0.000001000.00000 87 D41 0.01532 -0.00823 0.000001000.00000 88 D42 -0.16414 -0.10861 0.000001000.00000 RFO step: Lambda0=4.698438174D-06 Lambda=-9.88664932D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00956371 RMS(Int)= 0.00006292 Iteration 2 RMS(Cart)= 0.00006219 RMS(Int)= 0.00002180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61147 -0.00015 0.00000 0.00368 0.00368 2.61515 R2 4.01063 0.00184 0.00000 -0.01314 -0.01315 3.99748 R3 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 R4 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R5 2.61370 0.00007 0.00000 -0.00022 -0.00022 2.61349 R6 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R7 4.00641 0.00094 0.00000 0.00641 0.00642 4.01284 R8 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R9 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R10 2.61370 0.00007 0.00000 -0.00022 -0.00022 2.61349 R11 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R12 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R13 2.61147 -0.00015 0.00000 0.00369 0.00368 2.61516 R14 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R15 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R16 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 A1 1.80725 -0.00024 0.00000 0.00497 0.00491 1.81216 A2 2.08861 0.00000 0.00000 -0.00405 -0.00407 2.08454 A3 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A4 1.76506 0.00030 0.00000 0.00361 0.00366 1.76872 A5 1.60046 -0.00016 0.00000 0.00486 0.00486 1.60532 A6 1.99967 0.00001 0.00000 -0.00268 -0.00271 1.99695 A7 2.11286 0.00139 0.00000 0.00987 0.00984 2.12269 A8 2.05314 -0.00068 0.00000 -0.00506 -0.00504 2.04809 A9 2.05183 -0.00066 0.00000 -0.00368 -0.00367 2.04815 A10 1.80788 -0.00008 0.00000 0.00149 0.00142 1.80930 A11 2.08676 -0.00009 0.00000 -0.00099 -0.00100 2.08576 A12 2.07111 0.00011 0.00000 0.00237 0.00237 2.07348 A13 1.75810 0.00051 0.00000 0.00815 0.00817 1.76627 A14 1.61006 -0.00044 0.00000 -0.00902 -0.00899 1.60106 A15 2.00005 -0.00001 0.00000 -0.00193 -0.00191 1.99814 A16 1.80788 -0.00008 0.00000 0.00148 0.00142 1.80929 A17 1.61005 -0.00044 0.00000 -0.00901 -0.00898 1.60108 A18 1.75810 0.00051 0.00000 0.00814 0.00816 1.76626 A19 2.07111 0.00011 0.00000 0.00236 0.00236 2.07347 A20 2.08676 -0.00009 0.00000 -0.00098 -0.00099 2.08577 A21 2.00005 -0.00001 0.00000 -0.00193 -0.00191 1.99814 A22 2.11285 0.00139 0.00000 0.00987 0.00984 2.12269 A23 2.05183 -0.00066 0.00000 -0.00368 -0.00368 2.04815 A24 2.05313 -0.00068 0.00000 -0.00505 -0.00504 2.04810 A25 1.80725 -0.00024 0.00000 0.00498 0.00491 1.81217 A26 1.60046 -0.00016 0.00000 0.00485 0.00485 1.60531 A27 1.76506 0.00030 0.00000 0.00362 0.00367 1.76873 A28 2.07104 0.00004 0.00000 -0.00019 -0.00022 2.07081 A29 2.08861 0.00000 0.00000 -0.00406 -0.00408 2.08454 A30 1.99967 0.00001 0.00000 -0.00268 -0.00272 1.99695 D1 1.12948 -0.00048 0.00000 -0.01121 -0.01124 1.11824 D2 -1.62235 -0.00046 0.00000 -0.01351 -0.01352 -1.63587 D3 3.07477 -0.00027 0.00000 -0.00515 -0.00519 3.06958 D4 0.32294 -0.00025 0.00000 -0.00745 -0.00747 0.31547 D5 -0.60858 -0.00016 0.00000 -0.01987 -0.01987 -0.62845 D6 2.92278 -0.00014 0.00000 -0.02217 -0.02215 2.90063 D7 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D8 -2.09524 0.00005 0.00000 -0.00215 -0.00215 -2.09740 D9 2.17283 0.00004 0.00000 -0.00098 -0.00098 2.17185 D10 -2.17283 -0.00004 0.00000 0.00087 0.00087 -2.17196 D11 2.01511 0.00002 0.00000 -0.00122 -0.00123 2.01388 D12 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00006 D13 2.09524 -0.00005 0.00000 0.00204 0.00204 2.09728 D14 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D15 -2.01512 -0.00002 0.00000 0.00111 0.00112 -2.01400 D16 -1.12980 0.00040 0.00000 0.01305 0.01305 -1.11675 D17 -3.06596 -0.00013 0.00000 0.00234 0.00235 -3.06361 D18 0.62007 -0.00014 0.00000 0.00401 0.00401 0.62408 D19 1.62231 0.00037 0.00000 0.01505 0.01504 1.63735 D20 -0.31386 -0.00016 0.00000 0.00434 0.00434 -0.30952 D21 -2.91101 -0.00017 0.00000 0.00601 0.00600 -2.90501 D22 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D23 2.09830 -0.00004 0.00000 -0.00004 -0.00004 2.09826 D24 -2.16808 -0.00008 0.00000 -0.00299 -0.00300 -2.17109 D25 2.16808 0.00008 0.00000 0.00287 0.00288 2.17096 D26 -2.01681 0.00005 0.00000 0.00289 0.00291 -2.01390 D27 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D28 -2.09830 0.00004 0.00000 -0.00008 -0.00009 -2.09838 D29 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D30 2.01681 -0.00005 0.00000 -0.00301 -0.00303 2.01378 D31 1.12980 -0.00040 0.00000 -0.01299 -0.01299 1.11681 D32 -1.62230 -0.00037 0.00000 -0.01500 -0.01499 -1.63729 D33 -0.62007 0.00014 0.00000 -0.00396 -0.00396 -0.62403 D34 2.91102 0.00017 0.00000 -0.00597 -0.00596 2.90506 D35 3.06597 0.00013 0.00000 -0.00230 -0.00231 3.06365 D36 0.31387 0.00016 0.00000 -0.00431 -0.00431 0.30956 D37 -1.12948 0.00048 0.00000 0.01126 0.01129 -1.11819 D38 0.60858 0.00016 0.00000 0.01991 0.01991 0.62849 D39 -3.07476 0.00027 0.00000 0.00518 0.00522 -3.06954 D40 1.62234 0.00046 0.00000 0.01356 0.01358 1.63592 D41 -2.92278 0.00014 0.00000 0.02222 0.02220 -2.90058 D42 -0.32294 0.00025 0.00000 0.00749 0.00751 -0.31543 Item Value Threshold Converged? Maximum Force 0.001837 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.037619 0.001800 NO RMS Displacement 0.009564 0.001200 NO Predicted change in Energy=-4.739664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099826 -0.816069 -2.033239 2 6 0 -0.723888 0.487067 -1.758225 3 6 0 0.606288 0.861282 -1.700943 4 6 0 1.368201 -0.244721 -0.056102 5 6 0 0.272465 -0.959221 0.392823 6 6 0 -0.340891 -1.917787 -0.394625 7 1 0 -2.140044 -1.082916 -2.003575 8 1 0 -1.435144 1.108384 -1.241596 9 1 0 -0.310594 -0.523908 1.186152 10 1 0 0.270055 -2.524278 -1.037500 11 1 0 -1.229538 -2.404631 -0.037650 12 1 0 -0.515439 -1.383897 -2.733552 13 1 0 0.861796 1.864564 -1.414076 14 1 0 1.303310 0.399969 -2.375979 15 1 0 2.088514 -0.739960 -0.680771 16 1 0 1.773503 0.541198 0.553990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383880 0.000000 3 C 2.415523 1.382999 0.000000 4 C 3.213512 2.794562 2.123501 0.000000 5 C 2.790958 2.776955 2.794553 1.382998 0.000000 6 C 2.115377 2.790953 3.213540 2.415522 1.383882 7 H 1.074309 2.128507 3.378436 4.099147 3.402679 8 H 2.107761 1.076487 2.107012 3.330920 3.140420 9 H 3.327569 3.140420 3.330877 2.107010 1.076487 10 H 2.405420 3.252010 3.466299 2.713936 2.120197 11 H 2.553963 3.402643 4.099144 3.378431 2.128504 12 H 1.074419 2.120193 2.713924 3.466202 3.251979 13 H 3.378922 2.128457 1.074314 2.559223 3.403815 14 H 2.715010 2.121023 1.074395 2.408664 3.252123 15 H 3.464169 3.252093 2.408677 1.074395 2.121017 16 H 4.097798 3.403856 2.559213 1.074314 2.128461 6 7 8 9 10 6 C 0.000000 7 H 2.553954 0.000000 8 H 3.327530 2.424725 0.000000 9 H 2.107764 3.719373 3.134158 0.000000 10 H 1.074419 2.969747 4.018157 3.046844 0.000000 11 H 1.074309 2.537875 3.719278 2.424720 1.806321 12 H 2.405429 1.806321 3.046843 4.018161 2.189535 13 H 4.097794 4.248080 2.424353 3.720280 4.444536 14 H 3.464268 3.767534 3.047590 4.018334 3.377923 15 H 2.714989 4.443887 4.018341 3.047589 2.572516 16 H 3.378926 4.949216 3.720382 2.424364 3.767007 11 12 13 14 15 11 H 0.000000 12 H 2.969802 0.000000 13 H 4.949166 3.767000 0.000000 14 H 4.443971 2.572524 1.806995 0.000000 15 H 3.767519 3.377741 2.970879 2.188541 0.000000 16 H 4.248082 4.444455 2.540826 2.970816 1.806996 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 1.057651 1.207812 -0.177570 2 6 0 1.388478 0.000111 0.411613 3 6 0 1.061787 -1.207707 -0.177568 4 6 0 -1.061714 -1.207753 -0.177621 5 6 0 -1.388476 0.000018 0.411615 6 6 0 -1.057725 1.207765 -0.177517 7 1 0 1.268888 2.124114 0.341959 8 1 0 1.567081 0.000270 1.473180 9 1 0 -1.567077 0.000115 1.473183 10 1 0 -1.094829 1.285771 -1.248458 11 1 0 -1.268987 2.124027 0.342074 12 1 0 1.094706 1.285757 -1.248517 13 1 0 1.270462 -2.123966 0.343080 14 1 0 1.094329 -1.286767 -1.248555 15 1 0 -1.094213 -1.286745 -1.248615 16 1 0 -1.270364 -2.124055 0.342961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5293129 3.7953569 2.3914755 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 229.1191650223 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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 0.000000 -0.000012 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) = -231.602734869 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 -0.000032173 0.000594473 -0.000864965 2 6 0.001204100 0.000399275 0.000585100 3 6 -0.002206543 0.000741577 -0.002079627 4 6 -0.000205571 -0.002163167 0.002241216 5 6 0.000718364 0.001104381 -0.000464075 6 6 0.000679032 -0.000437715 0.000670306 7 1 0.000069696 0.000107475 0.000101292 8 1 0.000038014 -0.000029227 0.000062532 9 1 -0.000017576 0.000051146 -0.000057315 10 1 0.000049370 0.000145648 -0.000265741 11 1 0.000035815 0.000156510 0.000027736 12 1 0.000238486 -0.000129376 0.000142869 13 1 -0.000139790 -0.000132376 0.000039747 14 1 0.000020220 -0.000379049 0.000268568 15 1 -0.000275455 0.000050961 -0.000370561 16 1 -0.000175992 -0.000080535 -0.000037081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241216 RMS 0.000741042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001838489 RMS 0.000370474 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 --- -0.20997 0.00602 0.01412 0.01563 0.02071 Eigenvalues --- 0.03353 0.04164 0.04950 0.05336 0.06080 Eigenvalues --- 0.06255 0.06488 0.06702 0.06730 0.07117 Eigenvalues --- 0.07875 0.08055 0.08217 0.08291 0.08700 Eigenvalues --- 0.09687 0.10184 0.14886 0.14911 0.16020 Eigenvalues --- 0.16232 0.19323 0.27580 0.36028 0.36028 Eigenvalues --- 0.36029 0.36057 0.36058 0.36058 0.36061 Eigenvalues --- 0.36170 0.36368 0.37758 0.39302 0.40462 Eigenvalues --- 0.41567 0.465491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.62417 -0.53205 0.18381 0.18380 -0.17924 R5 D20 D36 D3 D39 1 -0.17924 0.14025 -0.14023 0.12261 -0.12257 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.18381 0.00144 -0.20997 2 R2 -0.57884 -0.53205 0.00000 0.00602 3 R3 0.00417 -0.00161 0.00000 0.01412 4 R4 0.00347 -0.00398 0.00011 0.01563 5 R5 -0.06435 -0.17924 0.00000 0.02071 6 R6 0.00000 0.01891 0.00008 0.03353 7 R7 0.58090 0.62417 0.00000 0.04164 8 R8 -0.00415 -0.00339 -0.00079 0.04950 9 R9 -0.00343 -0.00297 0.00000 0.05336 10 R10 -0.06435 -0.17924 0.00009 0.06080 11 R11 -0.00343 -0.00297 0.00000 0.06255 12 R12 -0.00413 -0.00339 0.00000 0.06488 13 R13 0.06456 0.18380 0.00000 0.06702 14 R14 0.00000 0.01890 0.00008 0.06730 15 R15 0.00347 -0.00398 -0.00005 0.07117 16 R16 0.00419 -0.00160 0.00000 0.07875 17 A1 0.10743 0.09077 0.00009 0.08055 18 A2 -0.04749 -0.02828 -0.00008 0.08217 19 A3 -0.02219 -0.02685 0.00000 0.08291 20 A4 0.04671 -0.00128 0.00000 0.08700 21 A5 0.00968 0.02619 0.00009 0.09687 22 A6 -0.01933 -0.00783 0.00045 0.10184 23 A7 0.00014 -0.02184 0.00012 0.14886 24 A8 -0.00953 0.01671 0.00000 0.14911 25 A9 0.00967 0.01193 0.00000 0.16020 26 A10 -0.10886 -0.10292 0.00143 0.16232 27 A11 0.04689 0.04267 0.00000 0.19323 28 A12 0.02138 0.02643 -0.00026 0.27580 29 A13 -0.04634 -0.03323 0.00001 0.36028 30 A14 -0.00815 -0.00750 0.00000 0.36028 31 A15 0.01893 0.00752 0.00012 0.36029 32 A16 -0.10886 -0.10291 -0.00012 0.36057 33 A17 -0.00819 -0.00751 -0.00003 0.36058 34 A18 -0.04642 -0.03326 -0.00004 0.36058 35 A19 0.02143 0.02643 -0.00017 0.36061 36 A20 0.04696 0.04269 0.00012 0.36170 37 A21 0.01886 0.00751 0.00000 0.36368 38 A22 0.00013 -0.02185 0.00041 0.37758 39 A23 0.00965 0.01196 0.00000 0.39302 40 A24 -0.00955 0.01669 0.00091 0.40462 41 A25 0.10743 0.09076 0.00000 0.41567 42 A26 0.00965 0.02619 -0.00244 0.46549 43 A27 0.04663 -0.00132 0.000001000.00000 44 A28 -0.02214 -0.02681 0.000001000.00000 45 A29 -0.04742 -0.02827 0.000001000.00000 46 A30 -0.01940 -0.00786 0.000001000.00000 47 D1 0.05577 0.07399 0.000001000.00000 48 D2 0.05293 0.05133 0.000001000.00000 49 D3 0.16665 0.12261 0.000001000.00000 50 D4 0.16381 0.09995 0.000001000.00000 51 D5 -0.01237 -0.00223 0.000001000.00000 52 D6 -0.01521 -0.02489 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00055 0.00346 0.000001000.00000 55 D9 0.01198 0.00547 0.000001000.00000 56 D10 -0.01195 -0.00547 0.000001000.00000 57 D11 -0.01140 -0.00201 0.000001000.00000 58 D12 0.00004 0.00000 0.000001000.00000 59 D13 -0.00060 -0.00348 0.000001000.00000 60 D14 -0.00005 -0.00003 0.000001000.00000 61 D15 0.01139 0.00199 0.000001000.00000 62 D16 0.05286 0.02334 0.000001000.00000 63 D17 0.16460 0.11659 0.000001000.00000 64 D18 -0.01483 -0.03829 0.000001000.00000 65 D19 0.05164 0.04701 0.000001000.00000 66 D20 0.16338 0.14025 0.000001000.00000 67 D21 -0.01605 -0.01462 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00070 0.00717 0.000001000.00000 70 D24 0.01225 0.00889 0.000001000.00000 71 D25 -0.01228 -0.00891 0.000001000.00000 72 D26 -0.01159 -0.00174 0.000001000.00000 73 D27 -0.00004 -0.00002 0.000001000.00000 74 D28 -0.00065 -0.00717 0.000001000.00000 75 D29 0.00005 0.00000 0.000001000.00000 76 D30 0.01160 0.00172 0.000001000.00000 77 D31 -0.05286 -0.02332 0.000001000.00000 78 D32 -0.05151 -0.04696 0.000001000.00000 79 D33 0.01484 0.03830 0.000001000.00000 80 D34 0.01619 0.01467 0.000001000.00000 81 D35 -0.16466 -0.11660 0.000001000.00000 82 D36 -0.16332 -0.14023 0.000001000.00000 83 D37 -0.05576 -0.07400 0.000001000.00000 84 D38 0.01236 0.00222 0.000001000.00000 85 D39 -0.16658 -0.12257 0.000001000.00000 86 D40 -0.05305 -0.05136 0.000001000.00000 87 D41 0.01506 0.02486 0.000001000.00000 88 D42 -0.16387 -0.09994 0.000001000.00000 RFO step: Lambda0=9.824997039D-06 Lambda=-4.45658153D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00277733 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61515 -0.00037 0.00000 -0.00252 -0.00252 2.61263 R2 3.99748 0.00052 0.00000 0.01230 0.01230 4.00978 R3 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 R4 2.03036 0.00010 0.00000 0.00028 0.00028 2.03064 R5 2.61349 -0.00184 0.00000 -0.00149 -0.00149 2.61200 R6 2.03427 -0.00001 0.00000 0.00025 0.00025 2.03451 R7 4.01284 0.00174 0.00000 0.00286 0.00286 4.01570 R8 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R9 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R10 2.61349 -0.00184 0.00000 -0.00149 -0.00149 2.61199 R11 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R12 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R13 2.61516 -0.00037 0.00000 -0.00252 -0.00252 2.61263 R14 2.03427 -0.00001 0.00000 0.00025 0.00025 2.03451 R15 2.03036 0.00010 0.00000 0.00028 0.00028 2.03064 R16 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 A1 1.81216 0.00017 0.00000 -0.00134 -0.00134 1.81082 A2 2.08454 -0.00007 0.00000 -0.00014 -0.00015 2.08439 A3 2.07081 0.00003 0.00000 0.00143 0.00143 2.07224 A4 1.76872 -0.00010 0.00000 -0.00285 -0.00285 1.76587 A5 1.60532 -0.00018 0.00000 -0.00036 -0.00036 1.60496 A6 1.99695 0.00010 0.00000 0.00124 0.00123 1.99819 A7 2.12269 -0.00055 0.00000 -0.00380 -0.00381 2.11889 A8 2.04809 0.00029 0.00000 0.00188 0.00188 2.04997 A9 2.04815 0.00026 0.00000 0.00210 0.00210 2.05025 A10 1.80930 0.00007 0.00000 0.00043 0.00042 1.80972 A11 2.08576 -0.00003 0.00000 0.00007 0.00007 2.08583 A12 2.07348 0.00000 0.00000 -0.00037 -0.00037 2.07310 A13 1.76627 -0.00003 0.00000 -0.00098 -0.00098 1.76530 A14 1.60106 -0.00025 0.00000 -0.00142 -0.00142 1.59965 A15 1.99814 0.00014 0.00000 0.00132 0.00132 1.99946 A16 1.80929 0.00007 0.00000 0.00042 0.00042 1.80971 A17 1.60108 -0.00025 0.00000 -0.00141 -0.00141 1.59967 A18 1.76626 -0.00003 0.00000 -0.00098 -0.00098 1.76528 A19 2.07347 0.00000 0.00000 -0.00038 -0.00038 2.07309 A20 2.08577 -0.00003 0.00000 0.00008 0.00008 2.08585 A21 1.99814 0.00014 0.00000 0.00132 0.00132 1.99946 A22 2.12269 -0.00055 0.00000 -0.00380 -0.00381 2.11889 A23 2.04815 0.00026 0.00000 0.00210 0.00210 2.05025 A24 2.04810 0.00029 0.00000 0.00188 0.00188 2.04998 A25 1.81217 0.00017 0.00000 -0.00133 -0.00134 1.81083 A26 1.60531 -0.00018 0.00000 -0.00037 -0.00037 1.60494 A27 1.76873 -0.00010 0.00000 -0.00284 -0.00284 1.76589 A28 2.07081 0.00003 0.00000 0.00144 0.00144 2.07225 A29 2.08454 -0.00007 0.00000 -0.00015 -0.00016 2.08438 A30 1.99695 0.00010 0.00000 0.00124 0.00123 1.99818 D1 1.11824 0.00009 0.00000 0.00272 0.00272 1.12096 D2 -1.63587 0.00002 0.00000 0.00170 0.00170 -1.63417 D3 3.06958 0.00005 0.00000 -0.00185 -0.00185 3.06773 D4 0.31547 -0.00002 0.00000 -0.00287 -0.00287 0.31260 D5 -0.62845 0.00019 0.00000 0.00345 0.00345 -0.62500 D6 2.90063 0.00012 0.00000 0.00244 0.00244 2.90307 D7 -0.00006 0.00000 0.00000 -0.00004 -0.00004 -0.00010 D8 -2.09740 -0.00001 0.00000 -0.00119 -0.00119 -2.09859 D9 2.17185 -0.00006 0.00000 -0.00200 -0.00200 2.16985 D10 -2.17196 0.00006 0.00000 0.00191 0.00191 -2.17006 D11 2.01388 0.00005 0.00000 0.00076 0.00076 2.01464 D12 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D13 2.09728 0.00001 0.00000 0.00110 0.00110 2.09838 D14 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00011 D15 -2.01400 -0.00005 0.00000 -0.00085 -0.00085 -2.01485 D16 -1.11675 -0.00003 0.00000 -0.00355 -0.00356 -1.12030 D17 -3.06361 -0.00003 0.00000 -0.00267 -0.00267 -3.06628 D18 0.62408 -0.00029 0.00000 -0.00512 -0.00512 0.61896 D19 1.63735 0.00004 0.00000 -0.00258 -0.00259 1.63476 D20 -0.30952 0.00004 0.00000 -0.00170 -0.00170 -0.31122 D21 -2.90501 -0.00021 0.00000 -0.00415 -0.00415 -2.90916 D22 -0.00006 0.00000 0.00000 -0.00004 -0.00004 -0.00010 D23 2.09826 -0.00006 0.00000 -0.00079 -0.00079 2.09747 D24 -2.17109 0.00002 0.00000 0.00012 0.00012 -2.17097 D25 2.17096 -0.00002 0.00000 -0.00021 -0.00021 2.17075 D26 -2.01390 -0.00008 0.00000 -0.00095 -0.00095 -2.01486 D27 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00011 D28 -2.09838 0.00006 0.00000 0.00070 0.00070 -2.09769 D29 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00011 D30 2.01378 0.00008 0.00000 0.00086 0.00086 2.01463 D31 1.11681 0.00003 0.00000 0.00360 0.00360 1.12040 D32 -1.63729 -0.00004 0.00000 0.00263 0.00263 -1.63467 D33 -0.62403 0.00029 0.00000 0.00515 0.00515 -0.61887 D34 2.90506 0.00021 0.00000 0.00418 0.00418 2.90924 D35 3.06365 0.00003 0.00000 0.00271 0.00271 3.06636 D36 0.30956 -0.00005 0.00000 0.00174 0.00174 0.31129 D37 -1.11819 -0.00009 0.00000 -0.00268 -0.00267 -1.12087 D38 0.62849 -0.00019 0.00000 -0.00342 -0.00342 0.62508 D39 -3.06954 -0.00005 0.00000 0.00189 0.00189 -3.06766 D40 1.63592 -0.00002 0.00000 -0.00166 -0.00166 1.63426 D41 -2.90058 -0.00012 0.00000 -0.00240 -0.00240 -2.90298 D42 -0.31543 0.00002 0.00000 0.00290 0.00290 -0.31253 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.008542 0.001800 NO RMS Displacement 0.002779 0.001200 NO Predicted change in Energy=-1.738110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098811 -0.813044 -2.035871 2 6 0 -0.725584 0.488792 -1.757744 3 6 0 0.604572 0.860348 -1.701757 4 6 0 1.367046 -0.246471 -0.055770 5 6 0 0.271591 -0.958669 0.395063 6 6 0 -0.337575 -1.918138 -0.392194 7 1 0 -2.138207 -1.082270 -2.004298 8 1 0 -1.436748 1.109108 -1.239518 9 1 0 -0.312634 -0.522467 1.187220 10 1 0 0.274575 -2.523434 -1.035300 11 1 0 -1.227583 -2.404169 -0.037960 12 1 0 -0.512905 -1.380044 -2.735815 13 1 0 0.862232 1.862885 -1.414990 14 1 0 1.300189 0.396021 -2.376232 15 1 0 2.084831 -0.743184 -0.682237 16 1 0 1.773778 0.539810 0.552535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382545 0.000000 3 C 2.411097 1.382210 0.000000 4 C 3.212827 2.795787 2.125014 0.000000 5 C 2.794396 2.779222 2.795774 1.382208 0.000000 6 C 2.121884 2.794385 3.212877 2.411096 1.382547 7 H 1.074161 2.127094 3.374631 4.096599 3.402843 8 H 2.107854 1.076617 2.107732 3.331683 3.141016 9 H 3.330289 3.141016 3.331611 2.107729 1.076617 10 H 2.410968 3.255111 3.464541 2.708789 2.120008 11 H 2.557325 3.402776 4.096594 3.374623 2.127087 12 H 1.074568 2.120001 2.708761 3.464368 3.255055 13 H 3.375171 2.127621 1.074106 2.559629 3.403868 14 H 2.707930 2.120116 1.074430 2.408695 3.251657 15 H 3.460172 3.251601 2.408714 1.074430 2.120106 16 H 4.096564 3.403939 2.559613 1.074106 2.127629 6 7 8 9 10 6 C 0.000000 7 H 2.557310 0.000000 8 H 3.330219 2.424679 0.000000 9 H 2.107858 3.719124 3.132847 0.000000 10 H 1.074568 2.972782 4.020659 3.047668 0.000000 11 H 1.074162 2.538334 3.718953 2.424665 1.807039 12 H 2.410985 1.807040 3.047666 4.020665 2.195272 13 H 4.096558 4.245451 2.425754 3.720445 4.441768 14 H 3.460348 3.761150 3.048186 4.017836 3.372418 15 H 2.707895 4.438117 4.017844 3.048184 2.563391 16 H 3.375179 4.946936 3.720623 2.425773 3.761954 11 12 13 14 15 11 H 0.000000 12 H 2.972881 0.000000 13 H 4.946847 3.761937 0.000000 14 H 4.438267 2.563399 1.807618 0.000000 15 H 3.761124 3.372092 2.970399 2.187023 0.000000 16 H 4.245453 4.441622 2.540197 2.970293 1.807619 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 1.060876 1.205550 -0.178321 2 6 0 1.389612 0.000084 0.413469 3 6 0 1.062573 -1.205547 -0.178141 4 6 0 -1.062442 -1.205628 -0.178235 5 6 0 -1.389610 -0.000082 0.413471 6 6 0 -1.061008 1.205467 -0.178227 7 1 0 1.269079 2.122521 0.340945 8 1 0 1.566425 0.000373 1.475468 9 1 0 -1.566422 0.000101 1.475471 10 1 0 -1.097743 1.282109 -1.249429 11 1 0 -1.269255 2.122366 0.341150 12 1 0 1.097529 1.282080 -1.249533 13 1 0 1.270185 -2.122930 0.340520 14 1 0 1.093616 -1.281316 -1.249447 15 1 0 -1.093407 -1.281279 -1.249552 16 1 0 -1.270012 -2.123087 0.340310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398789 3.7853906 2.3919461 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 229.1417006439 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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 0.000000 -0.000011 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) = -231.602754958 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 -0.000911278 0.000046904 -0.000953141 2 6 0.000961629 -0.000062695 0.000725429 3 6 -0.000940297 0.001182415 -0.001316823 4 6 0.000475664 -0.000873464 0.001740688 5 6 0.000287547 0.000915742 -0.000730095 6 6 -0.000129738 -0.001087737 0.000734437 7 1 -0.000008304 -0.000071485 -0.000028002 8 1 0.000147022 -0.000080499 -0.000090884 9 1 0.000129515 -0.000055339 -0.000128555 10 1 -0.000083483 0.000331036 -0.000268067 11 1 -0.000016897 -0.000059395 -0.000047381 12 1 0.000210025 -0.000096253 0.000366485 13 1 0.000049667 0.000004837 -0.000009066 14 1 -0.000038641 -0.000153834 0.000161472 15 1 -0.000175017 0.000045760 -0.000134431 16 1 0.000042586 0.000014006 -0.000022066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740688 RMS 0.000558889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001154883 RMS 0.000214440 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 --- -0.19044 0.00377 0.00606 0.01413 0.02071 Eigenvalues --- 0.02231 0.03816 0.04171 0.05334 0.06258 Eigenvalues --- 0.06426 0.06484 0.06692 0.06735 0.07252 Eigenvalues --- 0.07879 0.07949 0.08261 0.08292 0.08696 Eigenvalues --- 0.09666 0.10095 0.14875 0.14906 0.15487 Eigenvalues --- 0.16012 0.19292 0.28068 0.36028 0.36028 Eigenvalues --- 0.36028 0.36055 0.36058 0.36058 0.36068 Eigenvalues --- 0.36200 0.36368 0.37956 0.39316 0.39889 Eigenvalues --- 0.41557 0.463421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.66628 -0.47652 -0.18519 -0.18517 0.17057 R1 D20 D36 D3 D39 1 0.17057 0.13648 -0.13603 0.10574 -0.10527 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.17057 0.00089 -0.19044 2 R2 -0.57929 -0.47652 0.00075 0.00377 3 R3 0.00416 -0.00332 0.00011 0.00606 4 R4 0.00346 -0.00211 0.00000 0.01413 5 R5 -0.06446 -0.18517 0.00000 0.02071 6 R6 0.00000 0.02329 -0.00033 0.02231 7 R7 0.58004 0.66628 0.00008 0.03816 8 R8 -0.00416 -0.00566 0.00000 0.04171 9 R9 -0.00344 -0.00286 0.00000 0.05334 10 R10 -0.06446 -0.18519 0.00000 0.06258 11 R11 -0.00344 -0.00287 -0.00011 0.06426 12 R12 -0.00414 -0.00566 0.00000 0.06484 13 R13 0.06454 0.17057 0.00000 0.06692 14 R14 0.00000 0.02328 0.00000 0.06735 15 R15 0.00346 -0.00211 0.00012 0.07252 16 R16 0.00418 -0.00332 0.00000 0.07879 17 A1 0.10792 0.08968 0.00013 0.07949 18 A2 -0.04707 -0.03897 0.00018 0.08261 19 A3 -0.02196 -0.01566 0.00000 0.08292 20 A4 0.04649 -0.02192 0.00000 0.08696 21 A5 0.00933 0.03853 -0.00011 0.09666 22 A6 -0.01913 -0.00163 0.00008 0.10095 23 A7 0.00005 -0.04779 0.00005 0.14875 24 A8 -0.00967 0.02830 0.00000 0.14906 25 A9 0.00973 0.02822 0.00034 0.15487 26 A10 -0.10844 -0.10219 0.00000 0.16012 27 A11 0.04676 0.04329 0.00000 0.19292 28 A12 0.02127 0.02883 0.00117 0.28068 29 A13 -0.04618 -0.03591 0.00002 0.36028 30 A14 -0.00878 -0.03042 0.00000 0.36028 31 A15 0.01882 0.01695 0.00001 0.36028 32 A16 -0.10844 -0.10223 -0.00002 0.36055 33 A17 -0.00882 -0.03034 0.00000 0.36058 34 A18 -0.04626 -0.03601 0.00000 0.36058 35 A19 0.02132 0.02877 0.00002 0.36068 36 A20 0.04682 0.04338 -0.00008 0.36200 37 A21 0.01875 0.01696 0.00000 0.36368 38 A22 0.00004 -0.04780 -0.00064 0.37956 39 A23 0.00972 0.02822 0.00000 0.39316 40 A24 -0.00968 0.02831 -0.00074 0.39889 41 A25 0.10792 0.08972 0.00000 0.41557 42 A26 0.00930 0.03844 0.00012 0.46342 43 A27 0.04641 -0.02188 0.000001000.00000 44 A28 -0.02191 -0.01557 0.000001000.00000 45 A29 -0.04700 -0.03902 0.000001000.00000 46 A30 -0.01920 -0.00167 0.000001000.00000 47 D1 0.05519 0.08894 0.000001000.00000 48 D2 0.05281 0.05684 0.000001000.00000 49 D3 0.16616 0.10574 0.000001000.00000 50 D4 0.16377 0.07364 0.000001000.00000 51 D5 -0.01309 -0.00537 0.000001000.00000 52 D6 -0.01547 -0.03747 0.000001000.00000 53 D7 -0.00001 -0.00055 0.000001000.00000 54 D8 0.00042 -0.01227 0.000001000.00000 55 D9 0.01185 -0.01671 0.000001000.00000 56 D10 -0.01182 0.01558 0.000001000.00000 57 D11 -0.01139 0.00387 0.000001000.00000 58 D12 0.00004 -0.00057 0.000001000.00000 59 D13 -0.00047 0.01110 0.000001000.00000 60 D14 -0.00005 -0.00062 0.000001000.00000 61 D15 0.01138 -0.00506 0.000001000.00000 62 D16 0.05412 0.00859 0.000001000.00000 63 D17 0.16542 0.10436 0.000001000.00000 64 D18 -0.01401 -0.07898 0.000001000.00000 65 D19 0.05240 0.04071 0.000001000.00000 66 D20 0.16370 0.13648 0.000001000.00000 67 D21 -0.01573 -0.04686 0.000001000.00000 68 D22 0.00001 -0.00055 0.000001000.00000 69 D23 0.00065 0.00252 0.000001000.00000 70 D24 0.01205 0.00838 0.000001000.00000 71 D25 -0.01209 -0.00953 0.000001000.00000 72 D26 -0.01144 -0.00645 0.000001000.00000 73 D27 -0.00004 -0.00060 0.000001000.00000 74 D28 -0.00060 -0.00368 0.000001000.00000 75 D29 0.00005 -0.00061 0.000001000.00000 76 D30 0.01145 0.00525 0.000001000.00000 77 D31 -0.05412 -0.00805 0.000001000.00000 78 D32 -0.05228 -0.04015 0.000001000.00000 79 D33 0.01403 0.07948 0.000001000.00000 80 D34 0.01587 0.04738 0.000001000.00000 81 D35 -0.16549 -0.10393 0.000001000.00000 82 D36 -0.16364 -0.13603 0.000001000.00000 83 D37 -0.05519 -0.08842 0.000001000.00000 84 D38 0.01307 0.00583 0.000001000.00000 85 D39 -0.16609 -0.10527 0.000001000.00000 86 D40 -0.05293 -0.05634 0.000001000.00000 87 D41 0.01533 0.03791 0.000001000.00000 88 D42 -0.16383 -0.07319 0.000001000.00000 RFO step: Lambda0=4.188450009D-06 Lambda=-1.57702892D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01542212 RMS(Int)= 0.00028684 Iteration 2 RMS(Cart)= 0.00032432 RMS(Int)= 0.00017189 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61263 0.00051 0.00000 0.00035 0.00034 2.61297 R2 4.00978 0.00032 0.00000 0.05811 0.05811 4.06788 R3 2.02987 0.00003 0.00000 -0.00018 -0.00018 2.02969 R4 2.03064 -0.00007 0.00000 -0.00132 -0.00132 2.02932 R5 2.61200 -0.00039 0.00000 0.00500 0.00500 2.61700 R6 2.03451 -0.00019 0.00000 -0.00089 -0.00089 2.03362 R7 4.01570 0.00115 0.00000 0.03091 0.03091 4.04661 R8 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R9 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02994 R10 2.61199 -0.00039 0.00000 0.00492 0.00492 2.61691 R11 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R12 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R13 2.61263 0.00051 0.00000 0.00042 0.00042 2.61306 R14 2.03451 -0.00019 0.00000 -0.00089 -0.00089 2.03362 R15 2.03064 -0.00007 0.00000 -0.00132 -0.00132 2.02932 R16 2.02987 0.00003 0.00000 -0.00018 -0.00018 2.02969 A1 1.81082 -0.00013 0.00000 -0.01940 -0.01952 1.79129 A2 2.08439 0.00010 0.00000 0.00825 0.00756 2.09196 A3 2.07224 0.00001 0.00000 0.01057 0.01012 2.08236 A4 1.76587 0.00003 0.00000 -0.02383 -0.02374 1.74214 A5 1.60496 -0.00019 0.00000 -0.01151 -0.01134 1.59362 A6 1.99819 0.00003 0.00000 0.01056 0.01002 2.00821 A7 2.11889 0.00055 0.00000 0.00245 0.00236 2.12125 A8 2.04997 -0.00023 0.00000 -0.00015 -0.00014 2.04983 A9 2.05025 -0.00026 0.00000 0.00041 0.00043 2.05069 A10 1.80972 -0.00021 0.00000 -0.01425 -0.01436 1.79536 A11 2.08583 0.00010 0.00000 0.01031 0.01017 2.09600 A12 2.07310 -0.00002 0.00000 -0.00240 -0.00256 2.07054 A13 1.76530 0.00009 0.00000 -0.00880 -0.00867 1.75663 A14 1.59965 -0.00006 0.00000 -0.00550 -0.00552 1.59412 A15 1.99946 0.00001 0.00000 0.00699 0.00687 2.00633 A16 1.80971 -0.00021 0.00000 -0.01447 -0.01459 1.79512 A17 1.59967 -0.00006 0.00000 -0.00516 -0.00518 1.59449 A18 1.76528 0.00009 0.00000 -0.00907 -0.00894 1.75634 A19 2.07309 -0.00002 0.00000 -0.00265 -0.00281 2.07028 A20 2.08585 0.00010 0.00000 0.01060 0.01046 2.09630 A21 1.99946 0.00001 0.00000 0.00702 0.00690 2.00637 A22 2.11889 0.00055 0.00000 0.00244 0.00236 2.12124 A23 2.05025 -0.00026 0.00000 0.00032 0.00034 2.05059 A24 2.04998 -0.00023 0.00000 -0.00005 -0.00004 2.04994 A25 1.81083 -0.00013 0.00000 -0.01918 -0.01930 1.79152 A26 1.60494 -0.00019 0.00000 -0.01186 -0.01170 1.59324 A27 1.76589 0.00003 0.00000 -0.02355 -0.02346 1.74243 A28 2.07225 0.00001 0.00000 0.01081 0.01037 2.08262 A29 2.08438 0.00010 0.00000 0.00796 0.00728 2.09166 A30 1.99818 0.00003 0.00000 0.01053 0.00999 2.00817 D1 1.12096 0.00006 0.00000 0.03376 0.03372 1.15468 D2 -1.63417 -0.00008 0.00000 0.02588 0.02588 -1.60829 D3 3.06773 0.00006 0.00000 -0.00558 -0.00578 3.06195 D4 0.31260 -0.00008 0.00000 -0.01345 -0.01362 0.29898 D5 -0.62500 0.00035 0.00000 0.05547 0.05563 -0.56937 D6 2.90307 0.00022 0.00000 0.04759 0.04779 2.95085 D7 -0.00010 0.00000 0.00000 -0.00231 -0.00230 -0.00240 D8 -2.09859 0.00007 0.00000 -0.00652 -0.00644 -2.10503 D9 2.16985 0.00008 0.00000 -0.01145 -0.01129 2.15857 D10 -2.17006 -0.00008 0.00000 0.00672 0.00657 -2.16349 D11 2.01464 -0.00001 0.00000 0.00251 0.00243 2.01707 D12 -0.00010 0.00000 0.00000 -0.00242 -0.00242 -0.00252 D13 2.09838 -0.00007 0.00000 0.00171 0.00164 2.10002 D14 -0.00011 0.00000 0.00000 -0.00250 -0.00250 -0.00260 D15 -2.01485 0.00001 0.00000 -0.00743 -0.00735 -2.02220 D16 -1.12030 -0.00002 0.00000 -0.03403 -0.03402 -1.15433 D17 -3.06628 -0.00003 0.00000 -0.01803 -0.01792 -3.08420 D18 0.61896 -0.00022 0.00000 -0.04993 -0.04993 0.56903 D19 1.63476 0.00013 0.00000 -0.02628 -0.02630 1.60846 D20 -0.31122 0.00011 0.00000 -0.01027 -0.01019 -0.32141 D21 -2.90916 -0.00008 0.00000 -0.04217 -0.04221 -2.95137 D22 -0.00010 0.00000 0.00000 -0.00233 -0.00232 -0.00243 D23 2.09747 -0.00008 0.00000 -0.00917 -0.00916 2.08831 D24 -2.17097 -0.00006 0.00000 -0.00429 -0.00434 -2.17530 D25 2.17075 0.00006 0.00000 -0.00048 -0.00043 2.17033 D26 -2.01486 -0.00001 0.00000 -0.00732 -0.00727 -2.02212 D27 -0.00011 0.00000 0.00000 -0.00244 -0.00244 -0.00255 D28 -2.09769 0.00008 0.00000 0.00432 0.00432 -2.09337 D29 -0.00011 0.00000 0.00000 -0.00252 -0.00252 -0.00264 D30 2.01463 0.00001 0.00000 0.00235 0.00230 2.01694 D31 1.12040 0.00002 0.00000 0.03626 0.03626 1.15666 D32 -1.63467 -0.00013 0.00000 0.02849 0.02852 -1.60615 D33 -0.61887 0.00022 0.00000 0.05197 0.05197 -0.56690 D34 2.90924 0.00008 0.00000 0.04419 0.04423 2.95347 D35 3.06636 0.00003 0.00000 0.01990 0.01979 3.08615 D36 0.31129 -0.00011 0.00000 0.01213 0.01205 0.32334 D37 -1.12087 -0.00006 0.00000 -0.03157 -0.03152 -1.15239 D38 0.62508 -0.00035 0.00000 -0.05348 -0.05364 0.57144 D39 -3.06766 -0.00006 0.00000 0.00741 0.00761 -3.06005 D40 1.63426 0.00008 0.00000 -0.02372 -0.02370 1.61056 D41 -2.90298 -0.00022 0.00000 -0.04563 -0.04582 -2.94880 D42 -0.31253 0.00008 0.00000 0.01526 0.01543 -0.29710 Item Value Threshold Converged? Maximum Force 0.001155 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.076621 0.001800 NO RMS Displacement 0.015420 0.001200 NO Predicted change in Energy=-8.177981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100730 -0.808382 -2.051516 2 6 0 -0.727057 0.486996 -1.744441 3 6 0 0.603989 0.867485 -1.707416 4 6 0 1.373258 -0.249338 -0.050186 5 6 0 0.262873 -0.948863 0.391865 6 6 0 -0.330201 -1.928802 -0.382754 7 1 0 -2.135234 -1.092756 -2.001009 8 1 0 -1.431643 1.090409 -1.198972 9 1 0 -0.336463 -0.494496 1.161561 10 1 0 0.280336 -2.525505 -1.034202 11 1 0 -1.233931 -2.401883 -0.046469 12 1 0 -0.505509 -1.377942 -2.740365 13 1 0 0.870739 1.865898 -1.414821 14 1 0 1.293986 0.392719 -2.380028 15 1 0 2.079498 -0.752483 -0.684206 16 1 0 1.784857 0.542019 0.548089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382726 0.000000 3 C 2.415162 1.384856 0.000000 4 C 3.230862 2.797143 2.141373 0.000000 5 C 2.801654 2.757799 2.796867 1.384810 0.000000 6 C 2.152632 2.801386 3.232130 2.415155 1.382769 7 H 1.074066 2.131762 3.381137 4.102022 3.390793 8 H 2.107545 1.076144 2.109979 3.313926 3.092052 9 H 3.317604 3.092044 3.312170 2.109877 1.076144 10 H 2.427093 3.254910 3.474241 2.709927 2.125975 11 H 2.564606 3.389049 4.101886 3.380961 2.131625 12 H 1.073871 2.125780 2.709228 3.469953 3.253519 13 H 3.382875 2.136111 1.074055 2.566900 3.399485 14 H 2.699117 2.120725 1.074200 2.417992 3.247527 15 H 3.462154 3.246098 2.418343 1.074202 2.120523 16 H 4.111951 3.401240 2.566648 1.074054 2.136251 6 7 8 9 10 6 C 0.000000 7 H 2.564345 0.000000 8 H 3.315874 2.429921 0.000000 9 H 2.107649 3.687187 3.046878 0.000000 10 H 1.073869 2.970263 4.004105 3.053983 0.000000 11 H 1.074067 2.519204 3.682860 2.429591 1.812154 12 H 2.427449 1.812176 3.053911 4.004258 2.201238 13 H 4.111833 4.258301 2.439045 3.696829 4.447231 14 H 3.466489 3.756307 3.051348 3.998546 3.369683 15 H 2.698379 4.428738 3.998669 3.051275 2.550115 16 H 3.383030 4.953535 3.701193 2.439407 3.765227 11 12 13 14 15 11 H 0.000000 12 H 2.972563 0.000000 13 H 4.951362 3.764787 0.000000 14 H 4.432343 2.550150 1.811359 0.000000 15 H 3.755800 3.361734 2.975032 2.191878 0.000000 16 H 4.258302 4.443643 2.537969 2.972729 1.811381 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 1.074572 1.208057 -0.183468 2 6 0 1.378899 0.002339 0.421148 3 6 0 1.072426 -1.207101 -0.179815 4 6 0 -1.068945 -1.209339 -0.182096 5 6 0 -1.378897 -0.001979 0.421155 6 6 0 -1.078058 1.205799 -0.181191 7 1 0 1.257288 2.129010 0.338143 8 1 0 1.523441 0.004729 1.487538 9 1 0 -1.523428 -0.002148 1.487549 10 1 0 -1.103370 1.280123 -1.252186 11 1 0 -1.261908 2.125002 0.343103 12 1 0 1.097866 1.279643 -1.254697 13 1 0 1.271291 -2.129266 0.333663 14 1 0 1.098688 -1.270505 -1.251821 15 1 0 -1.093189 -1.269970 -1.254312 16 1 0 -1.266669 -2.133273 0.328633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5160973 3.7710702 2.3865939 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 228.7976876674 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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 0.000000 -0.000644 Ang= -0.08 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) = -231.602538905 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210372 0.003701726 0.002570221 2 6 0.001451465 -0.002353741 -0.003235219 3 6 -0.001593147 -0.002520121 0.002294751 4 6 -0.003396985 0.000097988 -0.001576586 5 6 0.001988127 -0.003153985 -0.002056039 6 6 0.000108821 0.003862886 0.002327542 7 1 0.000187542 0.000552708 -0.000904979 8 1 -0.000286631 0.000504468 -0.000947453 9 1 0.000497141 -0.000645448 0.000754647 10 1 0.000412048 -0.000222188 0.000654746 11 1 0.000863088 -0.000438237 0.000534906 12 1 -0.000157783 0.000576918 -0.000563616 13 1 -0.000614616 -0.000147044 -0.000345857 14 1 -0.000107988 0.001001377 -0.000835826 15 1 0.000784865 -0.000260555 0.001048887 16 1 -0.000346319 -0.000556754 0.000279875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862886 RMS 0.001553443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004319194 RMS 0.000930690 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 --- -0.17650 0.00554 0.01447 0.01470 0.01762 Eigenvalues --- 0.02068 0.04120 0.04686 0.05298 0.06276 Eigenvalues --- 0.06419 0.06489 0.06610 0.06693 0.07030 Eigenvalues --- 0.07915 0.08036 0.08152 0.08261 0.08665 Eigenvalues --- 0.09493 0.09879 0.14895 0.14944 0.15014 Eigenvalues --- 0.15759 0.19169 0.26227 0.36022 0.36028 Eigenvalues --- 0.36028 0.36055 0.36058 0.36058 0.36092 Eigenvalues --- 0.36221 0.36368 0.37547 0.39303 0.39851 Eigenvalues --- 0.41535 0.475691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.67091 -0.47998 -0.18623 -0.18612 0.16800 R1 D20 D36 D17 D35 1 0.16795 0.13890 -0.13598 0.10848 -0.10554 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06442 0.16795 -0.00179 -0.17650 2 R2 -0.58115 -0.47998 0.00002 0.00554 3 R3 0.00410 -0.00267 0.00001 0.01447 4 R4 0.00340 -0.00071 -0.00118 0.01470 5 R5 -0.06492 -0.18612 -0.00182 0.01762 6 R6 -0.00001 0.02224 0.00000 0.02068 7 R7 0.57701 0.67091 0.00000 0.04120 8 R8 -0.00422 -0.00524 -0.00030 0.04686 9 R9 -0.00350 -0.00315 -0.00002 0.05298 10 R10 -0.06489 -0.18623 0.00005 0.06276 11 R11 -0.00350 -0.00317 -0.00001 0.06419 12 R12 -0.00420 -0.00523 -0.00007 0.06489 13 R13 0.06445 0.16800 -0.00008 0.06610 14 R14 -0.00001 0.02223 0.00093 0.06693 15 R15 0.00340 -0.00069 0.00139 0.07030 16 R16 0.00412 -0.00267 0.00000 0.07915 17 A1 0.10947 0.09777 -0.00017 0.08036 18 A2 -0.04259 -0.04355 -0.00081 0.08152 19 A3 -0.01857 -0.00934 -0.00001 0.08261 20 A4 0.04541 -0.02347 0.00000 0.08665 21 A5 0.00713 0.03804 0.00056 0.09493 22 A6 -0.01658 -0.00008 0.00076 0.09879 23 A7 -0.00023 -0.03981 0.00179 0.14895 24 A8 -0.01024 0.02321 0.00006 0.14944 25 A9 0.00994 0.02500 0.00205 0.15014 26 A10 -0.10638 -0.09687 0.00000 0.15759 27 A11 0.04450 0.04031 0.00000 0.19169 28 A12 0.01950 0.02584 0.00091 0.26227 29 A13 -0.04549 -0.02175 0.00000 0.36022 30 A14 -0.01110 -0.04601 0.00000 0.36028 31 A15 0.01761 0.01543 0.00000 0.36028 32 A16 -0.10639 -0.09724 -0.00001 0.36055 33 A17 -0.01112 -0.04553 -0.00001 0.36058 34 A18 -0.04557 -0.02210 0.00000 0.36058 35 A19 0.01947 0.02545 -0.00054 0.36092 36 A20 0.04462 0.04075 -0.00023 0.36221 37 A21 0.01753 0.01547 0.00000 0.36368 38 A22 -0.00053 -0.04009 -0.00026 0.37547 39 A23 0.01007 0.02494 0.00000 0.39303 40 A24 -0.01012 0.02353 0.00041 0.39851 41 A25 0.10947 0.09804 -0.00001 0.41535 42 A26 0.00712 0.03757 -0.00742 0.47569 43 A27 0.04532 -0.02313 0.000001000.00000 44 A28 -0.01859 -0.00907 0.000001000.00000 45 A29 -0.04247 -0.04382 0.000001000.00000 46 A30 -0.01666 -0.00016 0.000001000.00000 47 D1 0.05223 0.07132 0.000001000.00000 48 D2 0.05174 0.04054 0.000001000.00000 49 D3 0.16474 0.09042 0.000001000.00000 50 D4 0.16426 0.05963 0.000001000.00000 51 D5 -0.01641 -0.02991 0.000001000.00000 52 D6 -0.01690 -0.06069 0.000001000.00000 53 D7 -0.00011 -0.00366 0.000001000.00000 54 D8 -0.00009 -0.02003 0.000001000.00000 55 D9 0.01056 -0.02499 0.000001000.00000 56 D10 -0.01063 0.01762 0.000001000.00000 57 D11 -0.01060 0.00126 0.000001000.00000 58 D12 0.00004 -0.00371 0.000001000.00000 59 D13 -0.00009 0.01253 0.000001000.00000 60 D14 -0.00006 -0.00384 0.000001000.00000 61 D15 0.01058 -0.00880 0.000001000.00000 62 D16 0.05826 0.03175 0.000001000.00000 63 D17 0.16930 0.10848 0.000001000.00000 64 D18 -0.01122 -0.07141 0.000001000.00000 65 D19 0.05457 0.06217 0.000001000.00000 66 D20 0.16561 0.13890 0.000001000.00000 67 D21 -0.01491 -0.04099 0.000001000.00000 68 D22 0.00009 -0.00351 0.000001000.00000 69 D23 0.00042 -0.00505 0.000001000.00000 70 D24 0.01062 -0.00178 0.000001000.00000 71 D25 -0.01059 -0.00548 0.000001000.00000 72 D26 -0.01026 -0.00702 0.000001000.00000 73 D27 -0.00006 -0.00375 0.000001000.00000 74 D28 -0.00030 -0.00232 0.000001000.00000 75 D29 0.00004 -0.00386 0.000001000.00000 76 D30 0.01023 -0.00059 0.000001000.00000 77 D31 -0.05821 -0.02829 0.000001000.00000 78 D32 -0.05441 -0.05873 0.000001000.00000 79 D33 0.01127 0.07461 0.000001000.00000 80 D34 0.01507 0.04417 0.000001000.00000 81 D35 -0.16934 -0.10554 0.000001000.00000 82 D36 -0.16554 -0.13598 0.000001000.00000 83 D37 -0.05226 -0.06799 0.000001000.00000 84 D38 0.01638 0.03296 0.000001000.00000 85 D39 -0.16468 -0.08754 0.000001000.00000 86 D40 -0.05188 -0.03726 0.000001000.00000 87 D41 0.01676 0.06369 0.000001000.00000 88 D42 -0.16430 -0.05681 0.000001000.00000 RFO step: Lambda0=1.822871763D-05 Lambda=-5.04346979D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01301597 RMS(Int)= 0.00015757 Iteration 2 RMS(Cart)= 0.00017489 RMS(Int)= 0.00007284 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61297 -0.00432 0.00000 -0.00351 -0.00351 2.60947 R2 4.06788 0.00237 0.00000 -0.02547 -0.02547 4.04241 R3 2.02969 -0.00037 0.00000 -0.00023 -0.00023 2.02946 R4 2.02932 -0.00003 0.00000 0.00074 0.00074 2.03006 R5 2.61700 -0.00262 0.00000 -0.00629 -0.00629 2.61071 R6 2.03362 -0.00001 0.00000 0.00075 0.00075 2.03437 R7 4.04661 0.00017 0.00000 -0.01078 -0.01078 4.03583 R8 2.02967 -0.00038 0.00000 -0.00032 -0.00032 2.02935 R9 2.02994 0.00001 0.00000 0.00041 0.00041 2.03036 R10 2.61691 -0.00262 0.00000 -0.00636 -0.00636 2.61055 R11 2.02995 0.00002 0.00000 0.00042 0.00042 2.03037 R12 2.02967 -0.00039 0.00000 -0.00033 -0.00033 2.02934 R13 2.61306 -0.00431 0.00000 -0.00344 -0.00344 2.60962 R14 2.03362 -0.00001 0.00000 0.00075 0.00075 2.03437 R15 2.02932 -0.00004 0.00000 0.00073 0.00073 2.03004 R16 2.02969 -0.00037 0.00000 -0.00022 -0.00022 2.02947 A1 1.79129 0.00035 0.00000 0.01212 0.01205 1.80334 A2 2.09196 -0.00020 0.00000 -0.00510 -0.00536 2.08660 A3 2.08236 -0.00038 0.00000 -0.00606 -0.00624 2.07612 A4 1.74214 0.00095 0.00000 0.01497 0.01502 1.75716 A5 1.59362 -0.00016 0.00000 0.00730 0.00736 1.60098 A6 2.00821 0.00004 0.00000 -0.00521 -0.00543 2.00278 A7 2.12125 -0.00018 0.00000 0.00009 0.00005 2.12130 A8 2.04983 0.00000 0.00000 0.00018 0.00019 2.05003 A9 2.05069 0.00008 0.00000 0.00067 0.00068 2.05137 A10 1.79536 0.00063 0.00000 0.00968 0.00961 1.80497 A11 2.09600 -0.00065 0.00000 -0.00832 -0.00842 2.08759 A12 2.07054 0.00012 0.00000 0.00254 0.00248 2.07302 A13 1.75663 0.00052 0.00000 0.00956 0.00964 1.76627 A14 1.59412 0.00002 0.00000 0.00194 0.00193 1.59605 A15 2.00633 -0.00004 0.00000 -0.00462 -0.00469 2.00164 A16 1.79512 0.00063 0.00000 0.00948 0.00941 1.80453 A17 1.59449 0.00002 0.00000 0.00226 0.00225 1.59674 A18 1.75634 0.00051 0.00000 0.00926 0.00934 1.76568 A19 2.07028 0.00011 0.00000 0.00229 0.00223 2.07251 A20 2.09630 -0.00064 0.00000 -0.00802 -0.00811 2.08820 A21 2.00637 -0.00004 0.00000 -0.00459 -0.00466 2.00171 A22 2.12124 -0.00018 0.00000 0.00008 0.00004 2.12128 A23 2.05059 0.00010 0.00000 0.00064 0.00066 2.05125 A24 2.04994 -0.00002 0.00000 0.00021 0.00023 2.05017 A25 1.79152 0.00034 0.00000 0.01231 0.01224 1.80377 A26 1.59324 -0.00016 0.00000 0.00696 0.00703 1.60027 A27 1.74243 0.00097 0.00000 0.01528 0.01533 1.75776 A28 2.08262 -0.00037 0.00000 -0.00582 -0.00599 2.07663 A29 2.09166 -0.00021 0.00000 -0.00540 -0.00566 2.08600 A30 2.00817 0.00004 0.00000 -0.00524 -0.00546 2.00271 D1 1.15468 -0.00099 0.00000 -0.02094 -0.02096 1.13372 D2 -1.60829 -0.00073 0.00000 -0.02385 -0.02385 -1.63214 D3 3.06195 0.00033 0.00000 0.00362 0.00353 3.06548 D4 0.29898 0.00060 0.00000 0.00071 0.00063 0.29962 D5 -0.56937 -0.00089 0.00000 -0.03501 -0.03495 -0.60432 D6 2.95085 -0.00063 0.00000 -0.03793 -0.03785 2.91301 D7 -0.00240 0.00001 0.00000 -0.00174 -0.00174 -0.00414 D8 -2.10503 0.00039 0.00000 0.00044 0.00047 -2.10455 D9 2.15857 0.00028 0.00000 0.00272 0.00278 2.16135 D10 -2.16349 -0.00027 0.00000 -0.00633 -0.00639 -2.16988 D11 2.01707 0.00011 0.00000 -0.00414 -0.00418 2.01289 D12 -0.00252 0.00000 0.00000 -0.00187 -0.00186 -0.00439 D13 2.10002 -0.00037 0.00000 -0.00411 -0.00415 2.09587 D14 -0.00260 0.00000 0.00000 -0.00193 -0.00193 -0.00454 D15 -2.02220 -0.00010 0.00000 0.00035 0.00038 -2.02182 D16 -1.15433 0.00083 0.00000 0.02395 0.02395 -1.13038 D17 -3.08420 0.00003 0.00000 0.00907 0.00913 -3.07507 D18 0.56903 0.00126 0.00000 0.03273 0.03272 0.60175 D19 1.60846 0.00055 0.00000 0.02676 0.02674 1.63521 D20 -0.32141 -0.00025 0.00000 0.01188 0.01193 -0.30948 D21 -2.95137 0.00098 0.00000 0.03554 0.03552 -2.91585 D22 -0.00243 0.00001 0.00000 -0.00176 -0.00176 -0.00419 D23 2.08831 0.00023 0.00000 0.00274 0.00273 2.09103 D24 -2.17530 0.00026 0.00000 -0.00038 -0.00042 -2.17573 D25 2.17033 -0.00024 0.00000 -0.00326 -0.00322 2.16710 D26 -2.02212 -0.00002 0.00000 0.00124 0.00126 -2.02086 D27 -0.00255 0.00000 0.00000 -0.00189 -0.00189 -0.00444 D28 -2.09337 -0.00022 0.00000 -0.00646 -0.00644 -2.09982 D29 -0.00264 0.00000 0.00000 -0.00196 -0.00196 -0.00460 D30 2.01694 0.00003 0.00000 -0.00509 -0.00511 2.01183 D31 1.15666 -0.00085 0.00000 -0.02229 -0.02229 1.13437 D32 -1.60615 -0.00056 0.00000 -0.02509 -0.02508 -1.63123 D33 -0.56690 -0.00128 0.00000 -0.03125 -0.03124 -0.59815 D34 2.95347 -0.00099 0.00000 -0.03405 -0.03403 2.91944 D35 3.08615 -0.00006 0.00000 -0.00777 -0.00784 3.07832 D36 0.32334 0.00023 0.00000 -0.01058 -0.01062 0.31272 D37 -1.15239 0.00098 0.00000 0.02256 0.02257 -1.12982 D38 0.57144 0.00087 0.00000 0.03644 0.03637 0.60781 D39 -3.06005 -0.00036 0.00000 -0.00237 -0.00228 -3.06233 D40 1.61056 0.00072 0.00000 0.02545 0.02545 1.63601 D41 -2.94880 0.00061 0.00000 0.03933 0.03925 -2.90956 D42 -0.29710 -0.00062 0.00000 0.00052 0.00059 -0.29651 Item Value Threshold Converged? Maximum Force 0.004319 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.067839 0.001800 NO RMS Displacement 0.013016 0.001200 NO Predicted change in Energy=-2.476861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098726 -0.809562 -2.044420 2 6 0 -0.726362 0.488428 -1.755683 3 6 0 0.601908 0.864868 -1.704637 4 6 0 1.369836 -0.250055 -0.052876 5 6 0 0.270510 -0.956680 0.394953 6 6 0 -0.334280 -1.922426 -0.385166 7 1 0 -2.136391 -1.083771 -2.006802 8 1 0 -1.438750 1.105028 -1.234871 9 1 0 -0.314946 -0.518037 1.184745 10 1 0 0.275390 -2.527031 -1.030747 11 1 0 -1.230231 -2.400372 -0.035589 12 1 0 -0.508316 -1.377627 -2.739226 13 1 0 0.858668 1.867188 -1.417135 14 1 0 1.297762 0.398931 -2.377737 15 1 0 2.082185 -0.748286 -0.684316 16 1 0 1.780512 0.534479 0.554636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380870 0.000000 3 C 2.410669 1.381526 0.000000 4 C 3.220729 2.799813 2.135668 0.000000 5 C 2.801248 2.776207 2.799310 1.381444 0.000000 6 C 2.139152 2.800761 3.222803 2.410654 1.380949 7 H 1.073944 2.126747 3.374431 4.099578 3.402609 8 H 2.106334 1.076540 2.107758 3.334894 3.135050 9 H 3.335686 3.135019 3.331902 2.107607 1.076540 10 H 2.421865 3.259146 3.473575 2.708997 2.121000 11 H 2.565809 3.399673 4.099299 3.374094 2.126461 12 H 1.074262 2.120628 2.707721 3.466317 3.256815 13 H 3.374888 2.127889 1.073885 2.570060 3.406438 14 H 2.704572 2.119443 1.074418 2.414820 3.252804 15 H 3.460034 3.250419 2.415479 1.074427 2.119060 16 H 4.105064 3.409415 2.569548 1.073880 2.128183 6 7 8 9 10 6 C 0.000000 7 H 2.565278 0.000000 8 H 3.332767 2.423515 0.000000 9 H 2.106491 3.718022 3.122790 0.000000 10 H 1.074253 2.975294 4.021418 3.048435 0.000000 11 H 1.073948 2.537764 3.710740 2.422839 1.809220 12 H 2.422539 1.809261 3.048339 4.021671 2.203231 13 H 4.104785 4.245733 2.427393 3.719737 4.449570 14 H 3.467362 3.758910 3.048478 4.016582 3.379479 15 H 2.703220 4.433724 4.016824 3.048383 2.558995 16 H 3.375197 4.951952 3.727132 2.428121 3.761871 11 12 13 14 15 11 H 0.000000 12 H 2.979400 0.000000 13 H 4.948155 3.761036 0.000000 14 H 4.439876 2.559052 1.808685 0.000000 15 H 3.757970 3.365921 2.979047 2.190685 0.000000 16 H 4.245738 4.443469 2.552213 2.974934 1.808728 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 1.067019 1.206617 -0.181386 2 6 0 1.388104 0.003284 0.415018 3 6 0 1.070378 -1.204045 -0.176607 4 6 0 -1.065284 -1.207173 -0.180494 5 6 0 -1.388095 -0.003211 0.415038 6 6 0 -1.072127 1.203470 -0.177503 7 1 0 1.265599 2.125121 0.338490 8 1 0 1.561412 0.006502 1.477511 9 1 0 -1.561359 -0.004328 1.477543 10 1 0 -1.105844 1.282149 -1.248341 11 1 0 -1.272143 2.118997 0.347061 12 1 0 1.097382 1.280529 -1.252672 13 1 0 1.279354 -2.120588 0.342535 14 1 0 1.099573 -1.278518 -1.248043 15 1 0 -1.091107 -1.276800 -1.252351 16 1 0 -1.272837 -2.126720 0.333873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5391024 3.7656163 2.3852766 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 228.9575461787 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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000187 -0.000001 -0.000306 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.602786232 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 -0.000862896 0.000177190 0.000045489 2 6 -0.000105183 -0.000247760 -0.000260934 3 6 0.000435651 0.000276873 0.000033568 4 6 0.000417205 0.000289651 -0.000001585 5 6 -0.000027044 -0.000367019 -0.000089017 6 6 -0.000624487 -0.000183445 0.000586725 7 1 -0.000022203 -0.000041535 -0.000398202 8 1 0.000172025 -0.000009412 -0.000093691 9 1 0.000172165 -0.000022889 -0.000084313 10 1 -0.000057884 0.000264118 -0.000247718 11 1 0.000209933 -0.000399657 0.000067035 12 1 0.000161232 -0.000112121 0.000264217 13 1 0.000113444 0.000023344 0.000087447 14 1 -0.000045940 0.000152575 -0.000009703 15 1 0.000068803 0.000048913 0.000175996 16 1 -0.000004820 0.000151175 -0.000075314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862896 RMS 0.000256427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606104 RMS 0.000185231 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 --- -0.17235 0.00556 0.01425 0.01537 0.01737 Eigenvalues --- 0.02064 0.04146 0.04653 0.05328 0.06281 Eigenvalues --- 0.06467 0.06516 0.06641 0.06719 0.07188 Eigenvalues --- 0.07883 0.08035 0.08278 0.08351 0.08687 Eigenvalues --- 0.09588 0.09932 0.14620 0.14957 0.14961 Eigenvalues --- 0.15915 0.19248 0.25959 0.36024 0.36028 Eigenvalues --- 0.36028 0.36056 0.36058 0.36058 0.36091 Eigenvalues --- 0.36233 0.36368 0.37493 0.39325 0.39865 Eigenvalues --- 0.41556 0.481691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.65547 -0.49810 -0.18168 -0.18166 0.17133 R13 D36 D20 D35 D17 1 0.17122 -0.13652 0.13637 -0.11204 0.11191 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06444 0.17133 -0.00043 -0.17235 2 R2 -0.58032 -0.49810 -0.00005 0.00556 3 R3 0.00413 -0.00240 0.00000 0.01425 4 R4 0.00343 -0.00077 -0.00022 0.01537 5 R5 -0.06470 -0.18168 -0.00001 0.01737 6 R6 0.00000 0.02210 0.00000 0.02064 7 R7 0.57857 0.65547 0.00000 0.04146 8 R8 -0.00419 -0.00491 0.00006 0.04653 9 R9 -0.00347 -0.00414 -0.00002 0.05328 10 R10 -0.06465 -0.18166 0.00001 0.06281 11 R11 -0.00347 -0.00417 0.00000 0.06467 12 R12 -0.00417 -0.00490 0.00015 0.06516 13 R13 0.06448 0.17122 0.00001 0.06641 14 R14 0.00000 0.02209 -0.00010 0.06719 15 R15 0.00343 -0.00075 -0.00012 0.07188 16 R16 0.00415 -0.00241 0.00000 0.07883 17 A1 0.10889 0.09752 0.00015 0.08035 18 A2 -0.04550 -0.04126 0.00002 0.08278 19 A3 -0.02067 -0.01495 0.00041 0.08351 20 A4 0.04618 -0.01762 0.00000 0.08687 21 A5 0.00820 0.03774 0.00004 0.09588 22 A6 -0.01820 -0.00374 0.00004 0.09932 23 A7 0.00007 -0.04200 0.00062 0.14620 24 A8 -0.01003 0.02434 0.00010 0.14957 25 A9 0.00976 0.02392 0.00005 0.14961 26 A10 -0.10754 -0.09757 0.00000 0.15915 27 A11 0.04626 0.04404 0.00001 0.19248 28 A12 0.02074 0.02588 0.00103 0.25959 29 A13 -0.04603 -0.03085 -0.00004 0.36024 30 A14 -0.00979 -0.03684 0.00000 0.36028 31 A15 0.01849 0.01578 -0.00001 0.36028 32 A16 -0.10755 -0.09755 0.00006 0.36056 33 A17 -0.00979 -0.03700 -0.00001 0.36058 34 A18 -0.04612 -0.03067 0.00001 0.36058 35 A19 0.02066 0.02594 0.00004 0.36091 36 A20 0.04640 0.04393 -0.00006 0.36233 37 A21 0.01841 0.01575 0.00000 0.36368 38 A22 -0.00042 -0.04244 -0.00052 0.37493 39 A23 0.00998 0.02409 0.00000 0.39325 40 A24 -0.00981 0.02459 0.00024 0.39865 41 A25 0.10888 0.09735 -0.00001 0.41556 42 A26 0.00819 0.03793 0.00086 0.48169 43 A27 0.04609 -0.01782 0.000001000.00000 44 A28 -0.02075 -0.01521 0.000001000.00000 45 A29 -0.04535 -0.04093 0.000001000.00000 46 A30 -0.01827 -0.00377 0.000001000.00000 47 D1 0.05347 0.07256 0.000001000.00000 48 D2 0.05207 0.04819 0.000001000.00000 49 D3 0.16524 0.09924 0.000001000.00000 50 D4 0.16384 0.07487 0.000001000.00000 51 D5 -0.01484 -0.02599 0.000001000.00000 52 D6 -0.01624 -0.05037 0.000001000.00000 53 D7 -0.00018 0.00011 0.000001000.00000 54 D8 0.00020 -0.01197 0.000001000.00000 55 D9 0.01142 -0.01439 0.000001000.00000 56 D10 -0.01155 0.01488 0.000001000.00000 57 D11 -0.01116 0.00281 0.000001000.00000 58 D12 0.00005 0.00038 0.000001000.00000 59 D13 -0.00044 0.01246 0.000001000.00000 60 D14 -0.00006 0.00039 0.000001000.00000 61 D15 0.01116 -0.00204 0.000001000.00000 62 D16 0.05617 0.02587 0.000001000.00000 63 D17 0.16708 0.11191 0.000001000.00000 64 D18 -0.01260 -0.06741 0.000001000.00000 65 D19 0.05351 0.05033 0.000001000.00000 66 D20 0.16441 0.13637 0.000001000.00000 67 D21 -0.01526 -0.04294 0.000001000.00000 68 D22 0.00017 0.00045 0.000001000.00000 69 D23 0.00081 0.00037 0.000001000.00000 70 D24 0.01177 0.00422 0.000001000.00000 71 D25 -0.01168 -0.00338 0.000001000.00000 72 D26 -0.01104 -0.00346 0.000001000.00000 73 D27 -0.00007 0.00038 0.000001000.00000 74 D28 -0.00060 0.00051 0.000001000.00000 75 D29 0.00004 0.00043 0.000001000.00000 76 D30 0.01101 0.00428 0.000001000.00000 77 D31 -0.05608 -0.02613 0.000001000.00000 78 D32 -0.05333 -0.05060 0.000001000.00000 79 D33 0.01267 0.06724 0.000001000.00000 80 D34 0.01542 0.04277 0.000001000.00000 81 D35 -0.16711 -0.11204 0.000001000.00000 82 D36 -0.16436 -0.13652 0.000001000.00000 83 D37 -0.05355 -0.07292 0.000001000.00000 84 D38 0.01478 0.02574 0.000001000.00000 85 D39 -0.16520 -0.09934 0.000001000.00000 86 D40 -0.05223 -0.04855 0.000001000.00000 87 D41 0.01610 0.05011 0.000001000.00000 88 D42 -0.16388 -0.07497 0.000001000.00000 RFO step: Lambda0=1.089672402D-06 Lambda=-1.58682843D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260068 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60947 0.00029 0.00000 0.00174 0.00174 2.61120 R2 4.04241 0.00045 0.00000 -0.00269 -0.00269 4.03972 R3 2.02946 0.00002 0.00000 0.00011 0.00011 2.02957 R4 2.03006 -0.00002 0.00000 0.00011 0.00011 2.03017 R5 2.61071 0.00061 0.00000 0.00114 0.00114 2.61184 R6 2.03437 -0.00016 0.00000 -0.00008 -0.00008 2.03428 R7 4.03583 -0.00002 0.00000 -0.00045 -0.00045 4.03538 R8 2.02935 0.00007 0.00000 0.00026 0.00026 2.02961 R9 2.03036 -0.00009 0.00000 -0.00018 -0.00018 2.03018 R10 2.61055 0.00060 0.00000 0.00104 0.00104 2.61159 R11 2.03037 -0.00008 0.00000 -0.00015 -0.00015 2.03022 R12 2.02934 0.00007 0.00000 0.00025 0.00025 2.02959 R13 2.60962 0.00030 0.00000 0.00183 0.00183 2.61145 R14 2.03437 -0.00016 0.00000 -0.00008 -0.00008 2.03428 R15 2.03004 -0.00003 0.00000 0.00008 0.00008 2.03012 R16 2.02947 0.00002 0.00000 0.00013 0.00013 2.02960 A1 1.80334 -0.00007 0.00000 0.00128 0.00127 1.80462 A2 2.08660 0.00011 0.00000 0.00076 0.00075 2.08735 A3 2.07612 -0.00005 0.00000 -0.00087 -0.00087 2.07526 A4 1.75716 0.00028 0.00000 0.00258 0.00258 1.75974 A5 1.60098 -0.00026 0.00000 -0.00194 -0.00194 1.59904 A6 2.00278 -0.00005 0.00000 -0.00100 -0.00100 2.00177 A7 2.12130 0.00048 0.00000 0.00121 0.00121 2.12251 A8 2.05003 -0.00019 0.00000 -0.00006 -0.00006 2.04997 A9 2.05137 -0.00028 0.00000 -0.00080 -0.00080 2.05057 A10 1.80497 -0.00001 0.00000 0.00110 0.00110 1.80607 A11 2.08759 0.00004 0.00000 -0.00011 -0.00011 2.08748 A12 2.07302 0.00002 0.00000 0.00090 0.00090 2.07392 A13 1.76627 0.00002 0.00000 -0.00027 -0.00027 1.76600 A14 1.59605 -0.00003 0.00000 -0.00130 -0.00130 1.59476 A15 2.00164 -0.00005 0.00000 -0.00061 -0.00061 2.00103 A16 1.80453 -0.00001 0.00000 0.00090 0.00090 1.80544 A17 1.59674 -0.00002 0.00000 -0.00088 -0.00088 1.59587 A18 1.76568 0.00000 0.00000 -0.00072 -0.00072 1.76496 A19 2.07251 0.00001 0.00000 0.00060 0.00060 2.07311 A20 2.08820 0.00005 0.00000 0.00025 0.00025 2.08845 A21 2.00171 -0.00005 0.00000 -0.00055 -0.00055 2.00115 A22 2.12128 0.00048 0.00000 0.00121 0.00121 2.12249 A23 2.05125 -0.00026 0.00000 -0.00077 -0.00077 2.05048 A24 2.05017 -0.00021 0.00000 -0.00009 -0.00009 2.05008 A25 1.80377 -0.00008 0.00000 0.00149 0.00148 1.80525 A26 1.60027 -0.00027 0.00000 -0.00236 -0.00236 1.59791 A27 1.75776 0.00030 0.00000 0.00302 0.00302 1.76078 A28 2.07663 -0.00004 0.00000 -0.00058 -0.00058 2.07605 A29 2.08600 0.00010 0.00000 0.00041 0.00040 2.08640 A30 2.00271 -0.00005 0.00000 -0.00106 -0.00105 2.00166 D1 1.13372 -0.00020 0.00000 -0.00231 -0.00231 1.13141 D2 -1.63214 -0.00017 0.00000 -0.00318 -0.00318 -1.63532 D3 3.06548 0.00015 0.00000 0.00213 0.00213 3.06761 D4 0.29962 0.00018 0.00000 0.00126 0.00126 0.30088 D5 -0.60432 0.00017 0.00000 -0.00047 -0.00047 -0.60479 D6 2.91301 0.00020 0.00000 -0.00134 -0.00134 2.91166 D7 -0.00414 0.00001 0.00000 -0.00161 -0.00161 -0.00576 D8 -2.10455 0.00015 0.00000 -0.00057 -0.00057 -2.10513 D9 2.16135 0.00022 0.00000 0.00066 0.00067 2.16202 D10 -2.16988 -0.00019 0.00000 -0.00401 -0.00401 -2.17389 D11 2.01289 -0.00006 0.00000 -0.00297 -0.00297 2.00992 D12 -0.00439 0.00001 0.00000 -0.00173 -0.00173 -0.00612 D13 2.09587 -0.00012 0.00000 -0.00286 -0.00287 2.09301 D14 -0.00454 0.00001 0.00000 -0.00182 -0.00182 -0.00636 D15 -2.02182 0.00008 0.00000 -0.00059 -0.00058 -2.02240 D16 -1.13038 0.00015 0.00000 0.00401 0.00401 -1.12637 D17 -3.07507 0.00012 0.00000 0.00361 0.00362 -3.07145 D18 0.60175 0.00012 0.00000 0.00342 0.00342 0.60517 D19 1.63521 0.00014 0.00000 0.00503 0.00503 1.64024 D20 -0.30948 0.00011 0.00000 0.00464 0.00464 -0.30484 D21 -2.91585 0.00010 0.00000 0.00444 0.00444 -2.91141 D22 -0.00419 0.00001 0.00000 -0.00161 -0.00161 -0.00580 D23 2.09103 0.00002 0.00000 -0.00109 -0.00109 2.08994 D24 -2.17573 -0.00003 0.00000 -0.00195 -0.00195 -2.17768 D25 2.16710 0.00006 0.00000 -0.00140 -0.00140 2.16570 D26 -2.02086 0.00006 0.00000 -0.00088 -0.00088 -2.02174 D27 -0.00444 0.00001 0.00000 -0.00174 -0.00174 -0.00618 D28 -2.09982 0.00001 0.00000 -0.00236 -0.00236 -2.10217 D29 -0.00460 0.00001 0.00000 -0.00184 -0.00184 -0.00643 D30 2.01183 -0.00004 0.00000 -0.00270 -0.00270 2.00913 D31 1.13437 -0.00017 0.00000 -0.00251 -0.00251 1.13186 D32 -1.63123 -0.00015 0.00000 -0.00353 -0.00353 -1.63476 D33 -0.59815 -0.00014 0.00000 -0.00220 -0.00220 -0.60035 D34 2.91944 -0.00013 0.00000 -0.00322 -0.00322 2.91622 D35 3.07832 -0.00015 0.00000 -0.00265 -0.00265 3.07567 D36 0.31272 -0.00013 0.00000 -0.00367 -0.00367 0.30905 D37 -1.12982 0.00019 0.00000 0.00382 0.00382 -1.12599 D38 0.60781 -0.00020 0.00000 0.00172 0.00172 0.60952 D39 -3.06233 -0.00018 0.00000 -0.00115 -0.00115 -3.06348 D40 1.63601 0.00016 0.00000 0.00470 0.00470 1.64070 D41 -2.90956 -0.00022 0.00000 0.00259 0.00259 -2.90697 D42 -0.29651 -0.00021 0.00000 -0.00028 -0.00028 -0.29679 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.010229 0.001800 NO RMS Displacement 0.002600 0.001200 NO Predicted change in Energy=-7.392928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099333 -0.810757 -2.043947 2 6 0 -0.726441 0.488530 -1.757334 3 6 0 0.602096 0.865908 -1.703946 4 6 0 1.370585 -0.249892 -0.053349 5 6 0 0.271723 -0.957686 0.395475 6 6 0 -0.336578 -1.922388 -0.384922 7 1 0 -2.137322 -1.084453 -2.010032 8 1 0 -1.439842 1.107048 -1.240284 9 1 0 -0.310739 -0.520667 1.188316 10 1 0 0.271386 -2.527090 -1.032087 11 1 0 -1.231218 -2.401370 -0.033199 12 1 0 -0.507476 -1.380050 -2.736601 13 1 0 0.857734 1.868225 -1.414918 14 1 0 1.299894 0.401591 -2.376003 15 1 0 2.082752 -0.746741 -0.685949 16 1 0 1.781548 0.534867 0.553910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381789 0.000000 3 C 2.412812 1.382127 0.000000 4 C 3.221420 2.801134 2.135429 0.000000 5 C 2.802171 2.778931 2.800394 1.381996 0.000000 6 C 2.137729 2.801435 3.224210 2.412798 1.381919 7 H 1.074002 2.128078 3.376686 4.102501 3.406762 8 H 2.107082 1.076497 2.107757 3.338952 3.141383 9 H 3.339694 3.141360 3.334822 2.107582 1.076496 10 H 2.418373 3.258160 3.474650 2.711420 2.121547 11 H 2.567207 3.402788 4.102138 3.376188 2.127632 12 H 1.074318 2.120967 2.709585 3.464710 3.255064 13 H 3.376794 2.128478 1.074025 2.569690 3.406862 14 H 2.708568 2.120459 1.074325 2.413328 3.253592 15 H 3.460336 3.250435 2.414394 1.074349 2.119859 16 H 4.105975 3.410865 2.568775 1.074010 2.128940 6 7 8 9 10 6 C 0.000000 7 H 2.566281 0.000000 8 H 3.335614 2.425215 0.000000 9 H 2.107265 3.726082 3.134075 0.000000 10 H 1.074294 2.973121 4.022264 3.048736 0.000000 11 H 1.074017 2.542275 3.716124 2.424133 1.808702 12 H 2.419449 1.808778 3.048594 4.022712 2.197201 13 H 4.105609 4.247686 2.426674 3.721420 4.450748 14 H 3.470349 3.762541 3.048554 4.018591 3.382471 15 H 2.706645 4.435795 4.019016 3.048406 2.563299 16 H 3.377272 4.955152 3.731471 2.427816 3.764512 11 12 13 14 15 11 H 0.000000 12 H 2.979140 0.000000 13 H 4.949981 3.763235 0.000000 14 H 4.444305 2.563369 1.808372 0.000000 15 H 3.761154 3.363858 2.978274 2.188107 0.000000 16 H 4.247698 4.442296 2.550992 2.972228 1.808450 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 1.065436 1.208364 -0.181482 2 6 0 1.389461 0.004360 0.414105 3 6 0 1.071127 -1.204434 -0.175602 4 6 0 -1.064291 -1.208620 -0.180990 5 6 0 -1.389456 -0.004450 0.414122 6 6 0 -1.072282 1.204160 -0.176099 7 1 0 1.266650 2.127472 0.336433 8 1 0 1.567041 0.007763 1.475848 9 1 0 -1.567000 -0.006958 1.475873 10 1 0 -1.104264 1.284163 -1.246933 11 1 0 -1.275583 2.119113 0.348345 12 1 0 1.092927 1.281670 -1.252944 13 1 0 1.279933 -2.120184 0.345293 14 1 0 1.099718 -1.281683 -1.246765 15 1 0 -1.088379 -1.279080 -1.252754 16 1 0 -1.271017 -2.128556 0.333287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5340877 3.7646900 2.3826257 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 228.8762602148 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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000337 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602794244 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305455 0.000612451 0.000067369 2 6 0.000188460 -0.000428139 -0.000237375 3 6 -0.000197945 0.000056464 -0.000102433 4 6 -0.000054224 -0.000160034 0.000189237 5 6 0.000089592 -0.000339029 -0.000406447 6 6 -0.000061487 0.000243932 0.000634848 7 1 0.000005541 0.000065792 -0.000242948 8 1 0.000132836 -0.000084580 0.000027840 9 1 0.000050537 0.000030008 -0.000146579 10 1 -0.000002495 0.000238955 -0.000126936 11 1 0.000188070 -0.000227375 0.000092964 12 1 0.000108301 -0.000016575 0.000190272 13 1 -0.000007336 -0.000033174 0.000002187 14 1 -0.000084702 0.000052823 -0.000047078 15 1 0.000034335 -0.000023179 0.000129435 16 1 -0.000084028 0.000011660 -0.000024354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634848 RMS 0.000203636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500202 RMS 0.000117966 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 --- -0.16894 0.00427 0.01422 0.01615 0.01826 Eigenvalues --- 0.02063 0.04140 0.04887 0.05320 0.06283 Eigenvalues --- 0.06432 0.06465 0.06645 0.06808 0.07181 Eigenvalues --- 0.07878 0.07945 0.08233 0.08287 0.08697 Eigenvalues --- 0.09593 0.09913 0.13856 0.14965 0.14971 Eigenvalues --- 0.15932 0.19265 0.25267 0.36024 0.36028 Eigenvalues --- 0.36028 0.36056 0.36058 0.36058 0.36096 Eigenvalues --- 0.36242 0.36368 0.37346 0.39327 0.39856 Eigenvalues --- 0.41564 0.493201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.65893 -0.49535 -0.18350 -0.18321 0.16767 R13 D36 D20 D35 D17 1 0.16727 -0.12915 0.12452 -0.10848 0.10383 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06445 0.16767 -0.00019 -0.16894 2 R2 -0.58012 -0.49535 -0.00013 0.00427 3 R3 0.00414 -0.00261 0.00000 0.01422 4 R4 0.00344 -0.00135 -0.00009 0.01615 5 R5 -0.06464 -0.18350 -0.00006 0.01826 6 R6 0.00000 0.02143 0.00000 0.02063 7 R7 0.57901 0.65893 0.00000 0.04140 8 R8 -0.00418 -0.00540 0.00014 0.04887 9 R9 -0.00346 -0.00462 -0.00003 0.05320 10 R10 -0.06457 -0.18321 0.00001 0.06283 11 R11 -0.00346 -0.00467 0.00008 0.06432 12 R12 -0.00416 -0.00539 0.00000 0.06465 13 R13 0.06451 0.16727 0.00000 0.06645 14 R14 0.00000 0.02142 -0.00014 0.06808 15 R15 0.00344 -0.00130 0.00000 0.07181 16 R16 0.00416 -0.00263 0.00000 0.07878 17 A1 0.10861 0.09429 0.00009 0.07945 18 A2 -0.04587 -0.04212 0.00006 0.08233 19 A3 -0.02064 -0.01449 0.00000 0.08287 20 A4 0.04623 -0.02059 0.00000 0.08697 21 A5 0.00841 0.04257 -0.00001 0.09593 22 A6 -0.01825 -0.00263 0.00006 0.09913 23 A7 0.00023 -0.04245 0.00041 0.13856 24 A8 -0.01002 0.02353 0.00000 0.14965 25 A9 0.00968 0.02396 0.00001 0.14971 26 A10 -0.10775 -0.10173 0.00000 0.15932 27 A11 0.04627 0.04567 -0.00001 0.19265 28 A12 0.02071 0.02276 0.00050 0.25267 29 A13 -0.04609 -0.03179 0.00000 0.36024 30 A14 -0.00942 -0.03032 0.00001 0.36028 31 A15 0.01842 0.01663 0.00000 0.36028 32 A16 -0.10777 -0.10094 -0.00001 0.36056 33 A17 -0.00941 -0.03176 -0.00001 0.36058 34 A18 -0.04617 -0.03044 0.00000 0.36058 35 A19 0.02058 0.02373 -0.00004 0.36096 36 A20 0.04642 0.04447 -0.00009 0.36242 37 A21 0.01834 0.01642 0.00000 0.36368 38 A22 -0.00045 -0.04303 -0.00031 0.37346 39 A23 0.00999 0.02442 0.00000 0.39327 40 A24 -0.00971 0.02363 0.00013 0.39856 41 A25 0.10859 0.09327 0.00000 0.41564 42 A26 0.00842 0.04404 -0.00075 0.49320 43 A27 0.04614 -0.02192 0.000001000.00000 44 A28 -0.02076 -0.01570 0.000001000.00000 45 A29 -0.04572 -0.04068 0.000001000.00000 46 A30 -0.01832 -0.00251 0.000001000.00000 47 D1 0.05375 0.07776 0.000001000.00000 48 D2 0.05213 0.05699 0.000001000.00000 49 D3 0.16551 0.09821 0.000001000.00000 50 D4 0.16388 0.07744 0.000001000.00000 51 D5 -0.01449 -0.02458 0.000001000.00000 52 D6 -0.01612 -0.04536 0.000001000.00000 53 D7 -0.00026 0.00638 0.000001000.00000 54 D8 0.00036 -0.00608 0.000001000.00000 55 D9 0.01162 -0.01079 0.000001000.00000 56 D10 -0.01181 0.02426 0.000001000.00000 57 D11 -0.01120 0.01180 0.000001000.00000 58 D12 0.00007 0.00709 0.000001000.00000 59 D13 -0.00066 0.01989 0.000001000.00000 60 D14 -0.00005 0.00743 0.000001000.00000 61 D15 0.01121 0.00273 0.000001000.00000 62 D16 0.05554 0.01448 0.000001000.00000 63 D17 0.16666 0.10383 0.000001000.00000 64 D18 -0.01305 -0.07468 0.000001000.00000 65 D19 0.05313 0.03516 0.000001000.00000 66 D20 0.16425 0.12452 0.000001000.00000 67 D21 -0.01545 -0.05399 0.000001000.00000 68 D22 0.00024 0.00688 0.000001000.00000 69 D23 0.00090 0.00546 0.000001000.00000 70 D24 0.01196 0.01132 0.000001000.00000 71 D25 -0.01180 0.00270 0.000001000.00000 72 D26 -0.01114 0.00128 0.000001000.00000 73 D27 -0.00008 0.00714 0.000001000.00000 74 D28 -0.00063 0.00895 0.000001000.00000 75 D29 0.00004 0.00753 0.000001000.00000 76 D30 0.01109 0.01339 0.000001000.00000 77 D31 -0.05540 -0.02069 0.000001000.00000 78 D32 -0.05293 -0.04136 0.000001000.00000 79 D33 0.01313 0.06927 0.000001000.00000 80 D34 0.01561 0.04861 0.000001000.00000 81 D35 -0.16669 -0.10848 0.000001000.00000 82 D36 -0.16422 -0.12915 0.000001000.00000 83 D37 -0.05388 -0.08412 0.000001000.00000 84 D38 0.01441 0.01908 0.000001000.00000 85 D39 -0.16547 -0.10279 0.000001000.00000 86 D40 -0.05232 -0.06329 0.000001000.00000 87 D41 0.01597 0.03991 0.000001000.00000 88 D42 -0.16391 -0.08196 0.000001000.00000 RFO step: Lambda0=2.044498007D-07 Lambda=-9.19853038D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00380798 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61120 -0.00050 0.00000 -0.00175 -0.00175 2.60945 R2 4.03972 0.00032 0.00000 0.00477 0.00477 4.04449 R3 2.02957 -0.00003 0.00000 -0.00020 -0.00020 2.02937 R4 2.03017 -0.00005 0.00000 -0.00022 -0.00022 2.02995 R5 2.61184 -0.00024 0.00000 -0.00112 -0.00112 2.61072 R6 2.03428 -0.00012 0.00000 -0.00018 -0.00018 2.03411 R7 4.03538 0.00012 0.00000 0.00506 0.00506 4.04043 R8 2.02961 -0.00003 0.00000 -0.00014 -0.00014 2.02947 R9 2.03018 -0.00005 0.00000 -0.00017 -0.00017 2.03002 R10 2.61159 -0.00024 0.00000 -0.00133 -0.00133 2.61026 R11 2.03022 -0.00004 0.00000 -0.00012 -0.00012 2.03010 R12 2.02959 -0.00004 0.00000 -0.00018 -0.00018 2.02940 R13 2.61145 -0.00050 0.00000 -0.00153 -0.00153 2.60991 R14 2.03428 -0.00012 0.00000 -0.00017 -0.00017 2.03411 R15 2.03012 -0.00006 0.00000 -0.00026 -0.00026 2.02986 R16 2.02960 -0.00002 0.00000 -0.00017 -0.00017 2.02943 A1 1.80462 -0.00002 0.00000 -0.00075 -0.00075 1.80386 A2 2.08735 0.00003 0.00000 0.00146 0.00146 2.08881 A3 2.07526 -0.00005 0.00000 -0.00127 -0.00128 2.07398 A4 1.75974 0.00016 0.00000 0.00196 0.00196 1.76170 A5 1.59904 -0.00013 0.00000 -0.00227 -0.00228 1.59676 A6 2.00177 0.00001 0.00000 0.00026 0.00026 2.00203 A7 2.12251 0.00016 0.00000 0.00058 0.00058 2.12309 A8 2.04997 -0.00007 0.00000 0.00052 0.00052 2.05049 A9 2.05057 -0.00008 0.00000 0.00022 0.00021 2.05078 A10 1.80607 -0.00002 0.00000 -0.00029 -0.00029 1.80578 A11 2.08748 -0.00001 0.00000 -0.00069 -0.00069 2.08679 A12 2.07392 -0.00002 0.00000 0.00086 0.00086 2.07478 A13 1.76600 0.00002 0.00000 -0.00039 -0.00039 1.76561 A14 1.59476 0.00004 0.00000 0.00030 0.00030 1.59506 A15 2.00103 0.00000 0.00000 0.00008 0.00008 2.00111 A16 1.80544 -0.00001 0.00000 -0.00084 -0.00084 1.80459 A17 1.59587 0.00005 0.00000 0.00144 0.00144 1.59730 A18 1.76496 0.00000 0.00000 -0.00157 -0.00156 1.76340 A19 2.07311 -0.00002 0.00000 0.00012 0.00012 2.07323 A20 2.08845 -0.00001 0.00000 0.00022 0.00022 2.08867 A21 2.00115 0.00000 0.00000 0.00021 0.00022 2.00137 A22 2.12249 0.00016 0.00000 0.00057 0.00057 2.12306 A23 2.05048 -0.00007 0.00000 0.00018 0.00018 2.05066 A24 2.05008 -0.00009 0.00000 0.00056 0.00056 2.05064 A25 1.80525 -0.00003 0.00000 -0.00019 -0.00019 1.80506 A26 1.59791 -0.00013 0.00000 -0.00341 -0.00341 1.59450 A27 1.76078 0.00018 0.00000 0.00313 0.00313 1.76391 A28 2.07605 -0.00005 0.00000 -0.00054 -0.00054 2.07550 A29 2.08640 0.00003 0.00000 0.00056 0.00056 2.08696 A30 2.00166 0.00001 0.00000 0.00013 0.00013 2.00179 D1 1.13141 -0.00006 0.00000 0.00323 0.00323 1.13464 D2 -1.63532 -0.00005 0.00000 -0.00075 -0.00075 -1.63607 D3 3.06761 0.00014 0.00000 0.00583 0.00583 3.07344 D4 0.30088 0.00016 0.00000 0.00185 0.00185 0.30273 D5 -0.60479 0.00012 0.00000 0.00681 0.00681 -0.59798 D6 2.91166 0.00013 0.00000 0.00283 0.00283 2.91450 D7 -0.00576 0.00002 0.00000 -0.00523 -0.00523 -0.01099 D8 -2.10513 0.00011 0.00000 -0.00363 -0.00364 -2.10877 D9 2.16202 0.00011 0.00000 -0.00338 -0.00337 2.15864 D10 -2.17389 -0.00008 0.00000 -0.00736 -0.00736 -2.18125 D11 2.00992 0.00002 0.00000 -0.00576 -0.00577 2.00416 D12 -0.00612 0.00002 0.00000 -0.00550 -0.00550 -0.01162 D13 2.09301 -0.00008 0.00000 -0.00735 -0.00735 2.08566 D14 -0.00636 0.00002 0.00000 -0.00576 -0.00576 -0.01212 D15 -2.02240 0.00002 0.00000 -0.00550 -0.00549 -2.02789 D16 -1.12637 0.00004 0.00000 0.00176 0.00176 -1.12461 D17 -3.07145 0.00003 0.00000 0.00278 0.00278 -3.06867 D18 0.60517 0.00007 0.00000 0.00223 0.00223 0.60740 D19 1.64024 0.00002 0.00000 0.00580 0.00580 1.64604 D20 -0.30484 0.00001 0.00000 0.00682 0.00682 -0.29802 D21 -2.91141 0.00006 0.00000 0.00627 0.00627 -2.90514 D22 -0.00580 0.00002 0.00000 -0.00524 -0.00524 -0.01104 D23 2.08994 0.00001 0.00000 -0.00484 -0.00484 2.08511 D24 -2.17768 0.00003 0.00000 -0.00448 -0.00448 -2.18215 D25 2.16570 0.00001 0.00000 -0.00628 -0.00628 2.15942 D26 -2.02174 0.00000 0.00000 -0.00588 -0.00588 -2.02762 D27 -0.00618 0.00002 0.00000 -0.00552 -0.00552 -0.01169 D28 -2.10217 0.00003 0.00000 -0.00617 -0.00617 -2.10834 D29 -0.00643 0.00002 0.00000 -0.00577 -0.00577 -0.01220 D30 2.00913 0.00003 0.00000 -0.00541 -0.00541 2.00372 D31 1.13186 -0.00005 0.00000 0.00318 0.00318 1.13504 D32 -1.63476 -0.00004 0.00000 -0.00087 -0.00087 -1.63562 D33 -0.60035 -0.00010 0.00000 0.00193 0.00193 -0.59842 D34 2.91622 -0.00008 0.00000 -0.00211 -0.00211 2.91411 D35 3.07567 -0.00006 0.00000 0.00074 0.00074 3.07641 D36 0.30905 -0.00004 0.00000 -0.00331 -0.00331 0.30575 D37 -1.12599 0.00005 0.00000 0.00171 0.00171 -1.12428 D38 0.60952 -0.00014 0.00000 -0.00264 -0.00264 0.60688 D39 -3.06348 -0.00017 0.00000 -0.00231 -0.00230 -3.06579 D40 1.64070 0.00003 0.00000 0.00568 0.00568 1.64639 D41 -2.90697 -0.00016 0.00000 0.00133 0.00133 -2.90564 D42 -0.29679 -0.00018 0.00000 0.00166 0.00166 -0.29512 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.014317 0.001800 NO RMS Displacement 0.003809 0.001200 NO Predicted change in Energy=-4.497098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098174 -0.810426 -2.045566 2 6 0 -0.727129 0.488158 -1.757831 3 6 0 0.600154 0.867690 -1.703880 4 6 0 1.371664 -0.252811 -0.054411 5 6 0 0.272318 -0.957555 0.395853 6 6 0 -0.338400 -1.921814 -0.381762 7 1 0 -2.135849 -1.085558 -2.017608 8 1 0 -1.442294 1.106793 -1.243560 9 1 0 -0.306714 -0.520296 1.190946 10 1 0 0.267769 -2.526911 -1.030011 11 1 0 -1.232443 -2.400118 -0.027877 12 1 0 -0.501214 -1.379272 -2.734015 13 1 0 0.853339 1.869503 -1.411248 14 1 0 1.299134 0.407353 -2.377307 15 1 0 2.081620 -0.751230 -0.688153 16 1 0 1.784988 0.531568 0.551562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380864 0.000000 3 C 2.411876 1.381534 0.000000 4 C 3.221138 2.802785 2.138106 0.000000 5 C 2.803644 2.779808 2.801405 1.381291 0.000000 6 C 2.140252 2.802255 3.226486 2.411856 1.381107 7 H 1.073894 2.128041 3.376288 4.104907 3.411810 8 H 2.106504 1.076404 2.107288 3.343794 3.144695 9 H 3.344487 3.144680 3.336005 2.106992 1.076404 10 H 2.417328 3.257328 3.476766 2.709596 2.120375 11 H 2.572200 3.404441 4.104384 3.375352 2.127167 12 H 1.074202 2.119261 2.706110 3.457869 3.251502 13 H 3.375320 2.127467 1.073948 2.571747 3.405210 14 H 2.709266 2.120382 1.074238 2.415972 3.256952 15 H 3.457913 3.251056 2.418128 1.074285 2.119248 16 H 4.105927 3.412610 2.569790 1.073913 2.128357 6 7 8 9 10 6 C 0.000000 7 H 2.570241 0.000000 8 H 3.336726 2.426226 0.000000 9 H 2.106814 3.736319 3.140666 0.000000 10 H 1.074156 2.971570 4.021658 3.047817 0.000000 11 H 1.073928 2.550145 3.717573 2.424095 1.808587 12 H 2.419494 1.808740 3.047558 4.022560 2.193636 13 H 4.105383 4.246800 2.424826 3.718639 4.451594 14 H 3.476885 3.762615 3.047954 4.021406 3.389516 15 H 2.705668 4.434667 4.022276 3.047701 2.561243 16 H 3.376233 4.958699 3.737472 2.427024 3.762661 11 12 13 14 15 11 H 0.000000 12 H 2.983287 0.000000 13 H 4.949128 3.760195 0.000000 14 H 4.450909 2.561351 1.808282 0.000000 15 H 3.760028 3.354253 2.983250 2.192678 0.000000 16 H 4.246813 4.435430 2.551599 2.971490 1.808439 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 1.063521 1.209899 -0.183599 2 6 0 1.389878 0.008550 0.413926 3 6 0 1.075616 -1.201923 -0.173127 4 6 0 -1.062449 -1.210014 -0.183400 5 6 0 -1.389879 -0.008375 0.413943 6 6 0 -1.076691 1.201779 -0.173337 7 1 0 1.266251 2.131314 0.329378 8 1 0 1.570283 0.014362 1.475089 9 1 0 -1.570257 -0.013819 1.475112 10 1 0 -1.107594 1.282988 -1.243973 11 1 0 -1.283742 2.115241 0.352057 12 1 0 1.086007 1.278328 -1.255383 13 1 0 1.284455 -2.115389 0.351593 14 1 0 1.107127 -1.282910 -1.243844 15 1 0 -1.085516 -1.278135 -1.255275 16 1 0 -1.266992 -2.131475 0.328812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5376224 3.7592914 2.3811413 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 228.8669175215 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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000090 0.000001 -0.001219 Ang= 0.14 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) = -231.602796245 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327933 0.000075358 -0.000190324 2 6 -0.000277291 0.000040193 -0.000195937 3 6 0.000421827 0.000148123 0.000196315 4 6 0.000280108 0.000340956 -0.000126709 5 6 -0.000119007 -0.000278475 0.000217836 6 6 -0.000148672 -0.000212161 0.000253260 7 1 -0.000029955 0.000013886 -0.000050509 8 1 0.000097052 -0.000106307 0.000167304 9 1 -0.000058214 0.000123458 -0.000172436 10 1 0.000008060 0.000106915 -0.000149919 11 1 0.000053740 -0.000157098 0.000014284 12 1 0.000038169 -0.000116678 0.000061221 13 1 0.000056875 0.000039869 -0.000067876 14 1 -0.000005097 -0.000088673 0.000044484 15 1 0.000029982 0.000043194 -0.000025925 16 1 -0.000019642 0.000027440 0.000024930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421827 RMS 0.000157567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452003 RMS 0.000097011 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 --- -0.16755 0.00735 0.01423 0.01652 0.01779 Eigenvalues --- 0.02059 0.04134 0.04473 0.05312 0.06270 Eigenvalues --- 0.06299 0.06466 0.06578 0.06650 0.07218 Eigenvalues --- 0.07842 0.07875 0.08197 0.08287 0.08701 Eigenvalues --- 0.09596 0.09963 0.13775 0.14985 0.14991 Eigenvalues --- 0.15922 0.19260 0.25230 0.36024 0.36028 Eigenvalues --- 0.36028 0.36056 0.36058 0.36058 0.36096 Eigenvalues --- 0.36236 0.36368 0.37329 0.39332 0.39857 Eigenvalues --- 0.41565 0.497141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.64436 -0.51224 -0.18146 -0.18073 0.17052 R13 D36 D20 D35 D39 1 0.16959 -0.12243 0.11041 -0.11007 -0.10114 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06446 0.17052 -0.00036 -0.16755 2 R2 -0.57984 -0.51224 0.00008 0.00735 3 R3 0.00414 -0.00207 0.00000 0.01423 4 R4 0.00344 -0.00100 0.00006 0.01652 5 R5 -0.06466 -0.18146 0.00016 0.01779 6 R6 0.00000 0.02150 0.00000 0.02059 7 R7 0.57920 0.64436 0.00000 0.04134 8 R8 -0.00418 -0.00508 0.00003 0.04473 9 R9 -0.00346 -0.00443 -0.00003 0.05312 10 R10 -0.06453 -0.18073 -0.00014 0.06270 11 R11 -0.00346 -0.00457 0.00007 0.06299 12 R12 -0.00416 -0.00499 0.00000 0.06466 13 R13 0.06458 0.16959 0.00001 0.06578 14 R14 0.00000 0.02149 -0.00003 0.06650 15 R15 0.00344 -0.00085 0.00006 0.07218 16 R16 0.00416 -0.00216 0.00009 0.07842 17 A1 0.10850 0.09682 0.00000 0.07875 18 A2 -0.04609 -0.04566 0.00008 0.08197 19 A3 -0.02033 -0.01359 0.00000 0.08287 20 A4 0.04610 -0.02184 0.00000 0.08701 21 A5 0.00865 0.05137 0.00003 0.09596 22 A6 -0.01818 -0.00474 -0.00008 0.09963 23 A7 0.00059 -0.04316 0.00016 0.13775 24 A8 -0.01022 0.02225 -0.00003 0.14985 25 A9 0.00958 0.02325 -0.00001 0.14991 26 A10 -0.10796 -0.10097 0.00000 0.15922 27 A11 0.04611 0.04599 0.00001 0.19260 28 A12 0.02079 0.01941 0.00032 0.25230 29 A13 -0.04607 -0.02965 -0.00001 0.36024 30 A14 -0.00922 -0.02427 0.00001 0.36028 31 A15 0.01840 0.01497 0.00000 0.36028 32 A16 -0.10801 -0.09910 0.00000 0.36056 33 A17 -0.00917 -0.02808 0.00000 0.36058 34 A18 -0.04617 -0.02581 0.00000 0.36058 35 A19 0.02052 0.02187 0.00003 0.36096 36 A20 0.04633 0.04290 0.00007 0.36236 37 A21 0.01832 0.01446 0.00000 0.36368 38 A22 -0.00069 -0.04425 -0.00011 0.37329 39 A23 0.01019 0.02404 0.00000 0.39332 40 A24 -0.00961 0.02252 0.00017 0.39857 41 A25 0.10844 0.09449 -0.00001 0.41565 42 A26 0.00870 0.05524 0.00066 0.49714 43 A27 0.04601 -0.02555 0.000001000.00000 44 A28 -0.02060 -0.01654 0.000001000.00000 45 A29 -0.04588 -0.04216 0.000001000.00000 46 A30 -0.01827 -0.00439 0.000001000.00000 47 D1 0.05403 0.07004 0.000001000.00000 48 D2 0.05227 0.05745 0.000001000.00000 49 D3 0.16578 0.08920 0.000001000.00000 50 D4 0.16401 0.07661 0.000001000.00000 51 D5 -0.01425 -0.04426 0.000001000.00000 52 D6 -0.01601 -0.05685 0.000001000.00000 53 D7 -0.00048 0.01701 0.000001000.00000 54 D8 0.00042 0.00251 0.000001000.00000 55 D9 0.01168 -0.00253 0.000001000.00000 56 D10 -0.01206 0.03810 0.000001000.00000 57 D11 -0.01115 0.02360 0.000001000.00000 58 D12 0.00011 0.01857 0.000001000.00000 59 D13 -0.00095 0.03397 0.000001000.00000 60 D14 -0.00004 0.01947 0.000001000.00000 61 D15 0.01121 0.01443 0.000001000.00000 62 D16 0.05527 0.01216 0.000001000.00000 63 D17 0.16644 0.09803 0.000001000.00000 64 D18 -0.01331 -0.07060 0.000001000.00000 65 D19 0.05303 0.02455 0.000001000.00000 66 D20 0.16420 0.11041 0.000001000.00000 67 D21 -0.01555 -0.05822 0.000001000.00000 68 D22 0.00047 0.01798 0.000001000.00000 69 D23 0.00095 0.01589 0.000001000.00000 70 D24 0.01200 0.02115 0.000001000.00000 71 D25 -0.01166 0.01551 0.000001000.00000 72 D26 -0.01117 0.01342 0.000001000.00000 73 D27 -0.00012 0.01867 0.000001000.00000 74 D28 -0.00046 0.02171 0.000001000.00000 75 D29 0.00003 0.01961 0.000001000.00000 76 D30 0.01108 0.02487 0.000001000.00000 77 D31 -0.05500 -0.02863 0.000001000.00000 78 D32 -0.05275 -0.04099 0.000001000.00000 79 D33 0.01346 0.05653 0.000001000.00000 80 D34 0.01571 0.04417 0.000001000.00000 81 D35 -0.16644 -0.11007 0.000001000.00000 82 D36 -0.16419 -0.12243 0.000001000.00000 83 D37 -0.05429 -0.08674 0.000001000.00000 84 D38 0.01411 0.03001 0.000001000.00000 85 D39 -0.16577 -0.10114 0.000001000.00000 86 D40 -0.05253 -0.07407 0.000001000.00000 87 D41 0.01586 0.04268 0.000001000.00000 88 D42 -0.16401 -0.08847 0.000001000.00000 RFO step: Lambda0=7.705563393D-07 Lambda=-4.81896431D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180205 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60945 0.00019 0.00000 0.00076 0.00076 2.61022 R2 4.04449 0.00021 0.00000 -0.00048 -0.00048 4.04401 R3 2.02937 0.00002 0.00000 0.00004 0.00004 2.02941 R4 2.02995 0.00004 0.00000 0.00009 0.00009 2.03003 R5 2.61072 0.00045 0.00000 0.00042 0.00042 2.61114 R6 2.03411 -0.00005 0.00000 0.00008 0.00008 2.03419 R7 4.04043 -0.00017 0.00000 0.00038 0.00038 4.04082 R8 2.02947 0.00003 0.00000 0.00002 0.00002 2.02949 R9 2.03002 0.00001 0.00000 0.00002 0.00002 2.03003 R10 2.61026 0.00044 0.00000 0.00048 0.00048 2.61075 R11 2.03010 0.00002 0.00000 0.00002 0.00002 2.03012 R12 2.02940 0.00003 0.00000 0.00003 0.00003 2.02943 R13 2.60991 0.00021 0.00000 0.00070 0.00070 2.61061 R14 2.03411 -0.00005 0.00000 0.00008 0.00008 2.03419 R15 2.02986 0.00003 0.00000 0.00008 0.00008 2.02994 R16 2.02943 0.00003 0.00000 0.00004 0.00004 2.02947 A1 1.80386 -0.00006 0.00000 -0.00007 -0.00007 1.80379 A2 2.08881 0.00003 0.00000 -0.00019 -0.00019 2.08862 A3 2.07398 0.00002 0.00000 0.00041 0.00041 2.07439 A4 1.76170 0.00007 0.00000 -0.00061 -0.00061 1.76109 A5 1.59676 -0.00007 0.00000 0.00029 0.00029 1.59705 A6 2.00203 -0.00002 0.00000 0.00000 0.00000 2.00203 A7 2.12309 0.00020 0.00000 -0.00013 -0.00013 2.12296 A8 2.05049 -0.00008 0.00000 -0.00022 -0.00022 2.05026 A9 2.05078 -0.00013 0.00000 -0.00031 -0.00031 2.05047 A10 1.80578 -0.00002 0.00000 -0.00044 -0.00044 1.80534 A11 2.08679 0.00001 0.00000 0.00049 0.00049 2.08728 A12 2.07478 0.00001 0.00000 -0.00002 -0.00002 2.07476 A13 1.76561 0.00002 0.00000 -0.00059 -0.00059 1.76503 A14 1.59506 -0.00002 0.00000 -0.00046 -0.00046 1.59460 A15 2.00111 0.00000 0.00000 0.00027 0.00027 2.00139 A16 1.80459 -0.00001 0.00000 -0.00022 -0.00022 1.80437 A17 1.59730 -0.00002 0.00000 -0.00080 -0.00080 1.59651 A18 1.76340 0.00000 0.00000 -0.00032 -0.00032 1.76308 A19 2.07323 0.00000 0.00000 0.00022 0.00022 2.07344 A20 2.08867 0.00001 0.00000 0.00022 0.00022 2.08889 A21 2.00137 0.00000 0.00000 0.00024 0.00024 2.00160 A22 2.12306 0.00020 0.00000 -0.00012 -0.00012 2.12294 A23 2.05066 -0.00011 0.00000 -0.00021 -0.00021 2.05045 A24 2.05064 -0.00010 0.00000 -0.00033 -0.00033 2.05031 A25 1.80506 -0.00007 0.00000 -0.00029 -0.00029 1.80476 A26 1.59450 -0.00007 0.00000 0.00063 0.00063 1.59513 A27 1.76391 0.00008 0.00000 -0.00087 -0.00087 1.76303 A28 2.07550 0.00002 0.00000 0.00018 0.00018 2.07568 A29 2.08696 0.00002 0.00000 0.00009 0.00009 2.08704 A30 2.00179 -0.00002 0.00000 0.00003 0.00003 2.00182 D1 1.13464 -0.00006 0.00000 -0.00047 -0.00047 1.13417 D2 -1.63607 0.00000 0.00000 0.00159 0.00159 -1.63448 D3 3.07344 0.00000 0.00000 -0.00137 -0.00137 3.07207 D4 0.30273 0.00005 0.00000 0.00070 0.00070 0.30343 D5 -0.59798 0.00005 0.00000 -0.00091 -0.00091 -0.59889 D6 2.91450 0.00011 0.00000 0.00115 0.00115 2.91565 D7 -0.01099 0.00003 0.00000 0.00239 0.00239 -0.00860 D8 -2.10877 0.00004 0.00000 0.00207 0.00207 -2.10670 D9 2.15864 0.00007 0.00000 0.00200 0.00200 2.16064 D10 -2.18125 0.00000 0.00000 0.00288 0.00288 -2.17837 D11 2.00416 0.00001 0.00000 0.00256 0.00256 2.00672 D12 -0.01162 0.00003 0.00000 0.00249 0.00249 -0.00913 D13 2.08566 0.00002 0.00000 0.00288 0.00288 2.08854 D14 -0.01212 0.00003 0.00000 0.00257 0.00257 -0.00955 D15 -2.02789 0.00005 0.00000 0.00249 0.00249 -2.02540 D16 -1.12461 0.00000 0.00000 -0.00174 -0.00174 -1.12635 D17 -3.06867 -0.00001 0.00000 -0.00094 -0.00094 -3.06961 D18 0.60740 -0.00004 0.00000 -0.00255 -0.00255 0.60485 D19 1.64604 -0.00005 0.00000 -0.00379 -0.00379 1.64225 D20 -0.29802 -0.00006 0.00000 -0.00299 -0.00299 -0.30101 D21 -2.90514 -0.00009 0.00000 -0.00460 -0.00460 -2.90974 D22 -0.01104 0.00003 0.00000 0.00241 0.00241 -0.00863 D23 2.08511 0.00003 0.00000 0.00237 0.00236 2.08747 D24 -2.18215 0.00002 0.00000 0.00239 0.00239 -2.17977 D25 2.15942 0.00004 0.00000 0.00253 0.00253 2.16195 D26 -2.02762 0.00004 0.00000 0.00248 0.00248 -2.02514 D27 -0.01169 0.00003 0.00000 0.00251 0.00251 -0.00919 D28 -2.10834 0.00004 0.00000 0.00263 0.00263 -2.10571 D29 -0.01220 0.00003 0.00000 0.00259 0.00259 -0.00961 D30 2.00372 0.00002 0.00000 0.00261 0.00261 2.00634 D31 1.13504 -0.00003 0.00000 -0.00056 -0.00056 1.13448 D32 -1.63562 0.00002 0.00000 0.00150 0.00150 -1.63412 D33 -0.59842 0.00000 0.00000 0.00045 0.00045 -0.59797 D34 2.91411 0.00005 0.00000 0.00251 0.00251 2.91661 D35 3.07641 -0.00003 0.00000 -0.00100 -0.00100 3.07540 D36 0.30575 0.00002 0.00000 0.00106 0.00106 0.30680 D37 -1.12428 0.00002 0.00000 -0.00180 -0.00180 -1.12607 D38 0.60688 -0.00010 0.00000 -0.00116 -0.00116 0.60572 D39 -3.06579 -0.00004 0.00000 -0.00054 -0.00054 -3.06633 D40 1.64639 -0.00003 0.00000 -0.00383 -0.00383 1.64256 D41 -2.90564 -0.00015 0.00000 -0.00319 -0.00319 -2.90884 D42 -0.29512 -0.00009 0.00000 -0.00258 -0.00258 -0.29770 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.005529 0.001800 NO RMS Displacement 0.001802 0.001200 NO Predicted change in Energy=-2.024504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099018 -0.810333 -2.045138 2 6 0 -0.726923 0.488379 -1.757401 3 6 0 0.600872 0.867088 -1.704574 4 6 0 1.371507 -0.252005 -0.053480 5 6 0 0.271874 -0.957471 0.395740 6 6 0 -0.337563 -1.922307 -0.382820 7 1 0 -2.136769 -1.085044 -2.015036 8 1 0 -1.440756 1.106545 -1.240635 9 1 0 -0.309233 -0.519408 1.188929 10 1 0 0.269432 -2.526400 -1.031308 11 1 0 -1.231461 -2.401578 -0.029809 12 1 0 -0.503688 -1.379449 -2.734844 13 1 0 0.855458 1.868833 -1.412880 14 1 0 1.299355 0.404683 -2.377115 15 1 0 2.082308 -0.749737 -0.686832 16 1 0 1.783376 0.533279 0.552334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381267 0.000000 3 C 2.412333 1.381756 0.000000 4 C 3.222099 2.802664 2.138308 0.000000 5 C 2.803369 2.779226 2.801531 1.381547 0.000000 6 C 2.140000 2.802228 3.226208 2.412321 1.381477 7 H 1.073917 2.128309 3.376667 4.104833 3.410231 8 H 2.106758 1.076445 2.107326 3.341230 3.141812 9 H 3.341794 3.141809 3.335119 2.107124 1.076445 10 H 2.417724 3.257119 3.475471 2.709905 2.120851 11 H 2.571216 3.404553 4.104444 3.375895 2.127570 12 H 1.074247 2.119908 2.707109 3.460809 3.252710 13 H 3.376041 2.127975 1.073960 2.571426 3.405829 14 H 2.708997 2.120578 1.074248 2.415724 3.255749 15 H 3.459697 3.251281 2.417555 1.074295 2.119620 16 H 4.106135 3.411524 2.569704 1.073927 2.128731 6 7 8 9 10 6 C 0.000000 7 H 2.569490 0.000000 8 H 3.335689 2.426354 0.000000 9 H 2.106971 3.731652 3.134780 0.000000 10 H 1.074201 2.972377 4.020801 3.048331 0.000000 11 H 1.073951 2.548327 3.717099 2.424540 1.808662 12 H 2.419568 1.808798 3.048102 4.021627 2.194367 13 H 4.105735 4.247517 2.425561 3.718818 4.450516 14 H 3.474420 3.762623 3.048344 4.019722 3.385732 15 H 2.706127 4.435895 4.020504 3.048114 2.561584 16 H 3.376803 4.957610 3.733416 2.427429 3.763188 11 12 13 14 15 11 H 0.000000 12 H 2.981881 0.000000 13 H 4.950204 3.761143 0.000000 14 H 4.448592 2.561652 1.808460 0.000000 15 H 3.760495 3.358313 2.981478 2.191519 0.000000 16 H 4.247531 4.437875 2.550843 2.971950 1.808597 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 1.064917 1.209208 -0.182637 2 6 0 1.389596 0.006597 0.414196 3 6 0 1.074212 -1.203093 -0.174389 4 6 0 -1.064072 -1.209331 -0.182425 5 6 0 -1.389598 -0.006528 0.414206 6 6 0 -1.075059 1.202952 -0.174609 7 1 0 1.267285 2.129799 0.332006 8 1 0 1.567356 0.011129 1.475853 9 1 0 -1.567348 -0.010683 1.475865 10 1 0 -1.105452 1.283053 -1.245388 11 1 0 -1.280949 2.117289 0.349765 12 1 0 1.088894 1.279234 -1.254332 13 1 0 1.282202 -2.117658 0.348776 14 1 0 1.104039 -1.282357 -1.245293 15 1 0 -1.087458 -1.278452 -1.254238 16 1 0 -1.268549 -2.130182 0.330938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356464 3.7602072 2.3812635 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 228.8537595915 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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000000 0.000576 Ang= -0.07 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) = -231.602798806 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221965 0.000232424 0.000005186 2 6 0.000011840 -0.000140760 -0.000184462 3 6 0.000081179 0.000044235 0.000147797 4 6 0.000014900 0.000147513 -0.000037564 5 6 0.000010639 -0.000256029 -0.000092774 6 6 -0.000102342 0.000052223 0.000309128 7 1 -0.000019628 0.000044915 -0.000095109 8 1 0.000082104 -0.000071900 0.000034546 9 1 0.000021106 0.000030936 -0.000108964 10 1 0.000027457 0.000106725 -0.000076426 11 1 0.000081706 -0.000145039 0.000030477 12 1 0.000026255 -0.000048469 0.000059726 13 1 0.000025493 0.000016113 -0.000057772 14 1 -0.000047318 -0.000016992 -0.000021628 15 1 0.000039518 0.000010632 0.000052320 16 1 -0.000030944 -0.000006529 0.000035520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309128 RMS 0.000101969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185855 RMS 0.000055683 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 --- -0.16208 0.00437 0.01424 0.01627 0.01716 Eigenvalues --- 0.02061 0.04119 0.04135 0.05301 0.05808 Eigenvalues --- 0.06292 0.06464 0.06608 0.06659 0.07228 Eigenvalues --- 0.07759 0.07876 0.08188 0.08287 0.08699 Eigenvalues --- 0.09589 0.09932 0.13411 0.14976 0.14982 Eigenvalues --- 0.15919 0.19258 0.24493 0.36023 0.36028 Eigenvalues --- 0.36028 0.36056 0.36058 0.36058 0.36098 Eigenvalues --- 0.36247 0.36368 0.37173 0.39331 0.39804 Eigenvalues --- 0.41565 0.503641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.65113 -0.51445 -0.18187 -0.18134 0.17089 R13 D36 D20 A10 A1 1 0.17017 -0.12564 0.12317 -0.09953 0.09946 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06448 0.17089 -0.00025 -0.16208 2 R2 -0.57981 -0.51445 0.00008 0.00437 3 R3 0.00414 -0.00167 0.00000 0.01424 4 R4 0.00344 -0.00074 0.00001 0.01627 5 R5 -0.06464 -0.18187 0.00006 0.01716 6 R6 0.00000 0.02023 0.00000 0.02061 7 R7 0.57923 0.65113 -0.00010 0.04119 8 R8 -0.00418 -0.00466 -0.00002 0.04135 9 R9 -0.00346 -0.00439 -0.00002 0.05301 10 R10 -0.06454 -0.18134 -0.00011 0.05808 11 R11 -0.00346 -0.00452 -0.00001 0.06292 12 R12 -0.00416 -0.00459 0.00000 0.06464 13 R13 0.06457 0.17017 -0.00002 0.06608 14 R14 0.00000 0.02023 0.00001 0.06659 15 R15 0.00345 -0.00061 0.00001 0.07228 16 R16 0.00416 -0.00174 0.00004 0.07759 17 A1 0.10845 0.09946 0.00000 0.07876 18 A2 -0.04597 -0.05028 0.00002 0.08188 19 A3 -0.02039 -0.01213 0.00000 0.08287 20 A4 0.04612 -0.02238 0.00000 0.08699 21 A5 0.00866 0.05678 -0.00001 0.09589 22 A6 -0.01816 -0.00512 -0.00003 0.09932 23 A7 0.00044 -0.03600 0.00019 0.13411 24 A8 -0.01013 0.02030 0.00000 0.14976 25 A9 0.00964 0.02309 -0.00001 0.14982 26 A10 -0.10796 -0.09953 0.00000 0.15919 27 A11 0.04605 0.04363 -0.00001 0.19258 28 A12 0.02065 0.01702 0.00032 0.24493 29 A13 -0.04605 -0.01694 -0.00001 0.36023 30 A14 -0.00919 -0.02427 0.00000 0.36028 31 A15 0.01833 0.01216 0.00000 0.36028 32 A16 -0.10801 -0.09809 0.00000 0.36056 33 A17 -0.00917 -0.02754 0.00000 0.36058 34 A18 -0.04613 -0.01309 0.00000 0.36058 35 A19 0.02046 0.01903 0.00001 0.36098 36 A20 0.04621 0.04100 0.00000 0.36247 37 A21 0.01825 0.01160 0.00000 0.36368 38 A22 -0.00054 -0.03692 -0.00017 0.37173 39 A23 0.01010 0.02330 0.00000 0.39331 40 A24 -0.00966 0.02096 0.00008 0.39804 41 A25 0.10840 0.09761 0.00000 0.41565 42 A26 0.00869 0.06010 -0.00003 0.50364 43 A27 0.04603 -0.02610 0.000001000.00000 44 A28 -0.02058 -0.01455 0.000001000.00000 45 A29 -0.04581 -0.04732 0.000001000.00000 46 A30 -0.01825 -0.00467 0.000001000.00000 47 D1 0.05412 0.06664 0.000001000.00000 48 D2 0.05231 0.03896 0.000001000.00000 49 D3 0.16584 0.08478 0.000001000.00000 50 D4 0.16403 0.05710 0.000001000.00000 51 D5 -0.01420 -0.05623 0.000001000.00000 52 D6 -0.01601 -0.08392 0.000001000.00000 53 D7 -0.00038 0.00753 0.000001000.00000 54 D8 0.00043 -0.01104 0.000001000.00000 55 D9 0.01166 -0.01677 0.000001000.00000 56 D10 -0.01194 0.03296 0.000001000.00000 57 D11 -0.01113 0.01439 0.000001000.00000 58 D12 0.00010 0.00865 0.000001000.00000 59 D13 -0.00086 0.02808 0.000001000.00000 60 D14 -0.00004 0.00951 0.000001000.00000 61 D15 0.01119 0.00378 0.000001000.00000 62 D16 0.05521 0.02585 0.000001000.00000 63 D17 0.16643 0.09606 0.000001000.00000 64 D18 -0.01336 -0.05682 0.000001000.00000 65 D19 0.05299 0.05296 0.000001000.00000 66 D20 0.16422 0.12317 0.000001000.00000 67 D21 -0.01558 -0.02970 0.000001000.00000 68 D22 0.00037 0.00815 0.000001000.00000 69 D23 0.00091 0.00355 0.000001000.00000 70 D24 0.01195 0.00758 0.000001000.00000 71 D25 -0.01169 0.00914 0.000001000.00000 72 D26 -0.01114 0.00454 0.000001000.00000 73 D27 -0.00011 0.00858 0.000001000.00000 74 D28 -0.00051 0.01402 0.000001000.00000 75 D29 0.00003 0.00942 0.000001000.00000 76 D30 0.01106 0.01345 0.000001000.00000 77 D31 -0.05500 -0.03276 0.000001000.00000 78 D32 -0.05274 -0.05984 0.000001000.00000 79 D33 0.01348 0.05211 0.000001000.00000 80 D34 0.01574 0.02503 0.000001000.00000 81 D35 -0.16646 -0.09856 0.000001000.00000 82 D36 -0.16421 -0.12564 0.000001000.00000 83 D37 -0.05432 -0.07411 0.000001000.00000 84 D38 0.01409 0.05100 0.000001000.00000 85 D39 -0.16580 -0.08755 0.000001000.00000 86 D40 -0.05255 -0.04655 0.000001000.00000 87 D41 0.01586 0.07856 0.000001000.00000 88 D42 -0.16404 -0.05999 0.000001000.00000 RFO step: Lambda0=3.732206445D-07 Lambda=-2.87246893D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00232426 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61022 -0.00011 0.00000 0.00009 0.00009 2.61030 R2 4.04401 0.00019 0.00000 -0.00098 -0.00098 4.04303 R3 2.02941 0.00000 0.00000 0.00003 0.00003 2.02944 R4 2.03003 0.00000 0.00000 0.00004 0.00004 2.03008 R5 2.61114 0.00006 0.00000 -0.00032 -0.00032 2.61082 R6 2.03419 -0.00008 0.00000 -0.00009 -0.00009 2.03410 R7 4.04082 -0.00005 0.00000 0.00024 0.00024 4.04105 R8 2.02949 0.00001 0.00000 0.00000 0.00000 2.02949 R9 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03003 R10 2.61075 0.00007 0.00000 -0.00017 -0.00017 2.61058 R11 2.03012 -0.00001 0.00000 -0.00003 -0.00003 2.03009 R12 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R13 2.61061 -0.00011 0.00000 -0.00007 -0.00007 2.61054 R14 2.03419 -0.00008 0.00000 -0.00008 -0.00008 2.03410 R15 2.02994 0.00000 0.00000 0.00007 0.00007 2.03001 R16 2.02947 0.00001 0.00000 0.00002 0.00002 2.02949 A1 1.80379 -0.00003 0.00000 0.00020 0.00019 1.80398 A2 2.08862 0.00001 0.00000 -0.00026 -0.00026 2.08836 A3 2.07439 -0.00001 0.00000 0.00003 0.00003 2.07442 A4 1.76109 0.00010 0.00000 0.00054 0.00054 1.76162 A5 1.59705 -0.00006 0.00000 -0.00006 -0.00006 1.59699 A6 2.00203 -0.00001 0.00000 -0.00011 -0.00011 2.00192 A7 2.12296 0.00017 0.00000 0.00014 0.00014 2.12310 A8 2.05026 -0.00008 0.00000 -0.00019 -0.00019 2.05008 A9 2.05047 -0.00009 0.00000 -0.00029 -0.00029 2.05019 A10 1.80534 -0.00001 0.00000 -0.00042 -0.00042 1.80492 A11 2.08728 -0.00001 0.00000 0.00040 0.00040 2.08768 A12 2.07476 -0.00001 0.00000 -0.00025 -0.00025 2.07451 A13 1.76503 0.00004 0.00000 -0.00027 -0.00027 1.76476 A14 1.59460 0.00001 0.00000 -0.00001 -0.00001 1.59459 A15 2.00139 0.00000 0.00000 0.00021 0.00021 2.00160 A16 1.80437 0.00000 0.00000 -0.00001 -0.00002 1.80436 A17 1.59651 0.00001 0.00000 -0.00062 -0.00062 1.59589 A18 1.76308 0.00003 0.00000 0.00023 0.00023 1.76331 A19 2.07344 -0.00001 0.00000 0.00025 0.00025 2.07369 A20 2.08889 -0.00001 0.00000 -0.00018 -0.00018 2.08871 A21 2.00160 0.00000 0.00000 0.00014 0.00014 2.00174 A22 2.12294 0.00017 0.00000 0.00015 0.00015 2.12309 A23 2.05045 -0.00009 0.00000 -0.00019 -0.00019 2.05026 A24 2.05031 -0.00008 0.00000 -0.00029 -0.00029 2.05001 A25 1.80476 -0.00004 0.00000 -0.00019 -0.00019 1.80457 A26 1.59513 -0.00006 0.00000 0.00055 0.00055 1.59568 A27 1.76303 0.00010 0.00000 0.00003 0.00003 1.76307 A28 2.07568 -0.00001 0.00000 -0.00045 -0.00045 2.07523 A29 2.08704 0.00002 0.00000 0.00029 0.00029 2.08733 A30 2.00182 0.00000 0.00000 -0.00004 -0.00004 2.00177 D1 1.13417 -0.00006 0.00000 -0.00144 -0.00144 1.13273 D2 -1.63448 -0.00004 0.00000 -0.00036 -0.00036 -1.63484 D3 3.07207 0.00004 0.00000 -0.00076 -0.00076 3.07130 D4 0.30343 0.00007 0.00000 0.00031 0.00031 0.30374 D5 -0.59889 0.00004 0.00000 -0.00150 -0.00150 -0.60039 D6 2.91565 0.00006 0.00000 -0.00042 -0.00042 2.91523 D7 -0.00860 0.00002 0.00000 0.00355 0.00355 -0.00504 D8 -2.10670 0.00006 0.00000 0.00389 0.00389 -2.10280 D9 2.16064 0.00007 0.00000 0.00381 0.00381 2.16445 D10 -2.17837 -0.00002 0.00000 0.00354 0.00354 -2.17483 D11 2.00672 0.00002 0.00000 0.00388 0.00388 2.01060 D12 -0.00913 0.00003 0.00000 0.00380 0.00380 -0.00533 D13 2.08854 -0.00001 0.00000 0.00361 0.00361 2.09215 D14 -0.00955 0.00003 0.00000 0.00395 0.00395 -0.00561 D15 -2.02540 0.00003 0.00000 0.00386 0.00386 -2.02154 D16 -1.12635 0.00003 0.00000 -0.00182 -0.00181 -1.12816 D17 -3.06961 -0.00001 0.00000 -0.00137 -0.00137 -3.07098 D18 0.60485 0.00003 0.00000 -0.00216 -0.00216 0.60269 D19 1.64225 0.00000 0.00000 -0.00287 -0.00287 1.63938 D20 -0.30101 -0.00003 0.00000 -0.00243 -0.00243 -0.30344 D21 -2.90974 0.00000 0.00000 -0.00322 -0.00322 -2.91295 D22 -0.00863 0.00003 0.00000 0.00359 0.00359 -0.00504 D23 2.08747 0.00002 0.00000 0.00366 0.00366 2.09113 D24 -2.17977 0.00002 0.00000 0.00369 0.00369 -2.17608 D25 2.16195 0.00003 0.00000 0.00374 0.00374 2.16569 D26 -2.02514 0.00002 0.00000 0.00381 0.00381 -2.02132 D27 -0.00919 0.00003 0.00000 0.00385 0.00385 -0.00534 D28 -2.10571 0.00004 0.00000 0.00392 0.00392 -2.10179 D29 -0.00961 0.00003 0.00000 0.00399 0.00399 -0.00562 D30 2.00634 0.00003 0.00000 0.00402 0.00402 2.01036 D31 1.13448 -0.00005 0.00000 -0.00158 -0.00159 1.13289 D32 -1.63412 -0.00002 0.00000 -0.00053 -0.00053 -1.63465 D33 -0.59797 -0.00005 0.00000 -0.00093 -0.00093 -0.59889 D34 2.91661 -0.00003 0.00000 0.00013 0.00013 2.91675 D35 3.07540 -0.00001 0.00000 -0.00140 -0.00140 3.07401 D36 0.30680 0.00001 0.00000 -0.00034 -0.00034 0.30646 D37 -1.12607 0.00004 0.00000 -0.00189 -0.00189 -1.12796 D38 0.60572 -0.00006 0.00000 -0.00150 -0.00150 0.60422 D39 -3.06633 -0.00007 0.00000 -0.00194 -0.00193 -3.06826 D40 1.64256 0.00002 0.00000 -0.00293 -0.00293 1.63963 D41 -2.90884 -0.00008 0.00000 -0.00254 -0.00254 -2.91138 D42 -0.29770 -0.00009 0.00000 -0.00297 -0.00297 -0.30067 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007045 0.001800 NO RMS Displacement 0.002324 0.001200 NO Predicted change in Energy=-1.249953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100314 -0.809825 -2.044103 2 6 0 -0.726439 0.488594 -1.757134 3 6 0 0.601624 0.865907 -1.705580 4 6 0 1.370865 -0.251019 -0.052206 5 6 0 0.271468 -0.957674 0.395449 6 6 0 -0.336432 -1.922615 -0.384117 7 1 0 -2.138374 -1.083226 -2.012225 8 1 0 -1.438808 1.107279 -1.239063 9 1 0 -0.311274 -0.519970 1.187576 10 1 0 0.271906 -2.524734 -1.033240 11 1 0 -1.229277 -2.404248 -0.031621 12 1 0 -0.507067 -1.379446 -2.735221 13 1 0 0.857846 1.867764 -1.415719 14 1 0 1.299212 0.400954 -2.377289 15 1 0 2.083341 -0.747780 -0.684411 16 1 0 1.780491 0.535112 0.554034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381314 0.000000 3 C 2.412317 1.381584 0.000000 4 C 3.222832 2.802230 2.138434 0.000000 5 C 2.802688 2.778691 2.801566 1.381460 0.000000 6 C 2.139479 2.802001 3.225224 2.412315 1.381440 7 H 1.073933 2.128204 3.376498 4.104753 3.408811 8 H 2.106646 1.076400 2.106956 3.338842 3.140175 9 H 3.339214 3.140203 3.335324 2.106889 1.076400 10 H 2.417797 3.255896 3.472348 2.709228 2.120573 11 H 2.570778 3.405698 4.104662 3.376026 2.127721 12 H 1.074270 2.119990 2.707576 3.463892 3.253476 13 H 3.376202 2.128059 1.073958 2.571303 3.406944 14 H 2.708270 2.120268 1.074246 2.415826 3.254260 15 H 3.462409 3.251803 2.417076 1.074280 2.119679 16 H 4.105875 3.410038 2.570020 1.073929 2.128547 6 7 8 9 10 6 C 0.000000 7 H 2.569495 0.000000 8 H 3.335629 2.426002 0.000000 9 H 2.106719 3.727503 3.131748 0.000000 10 H 1.074236 2.974190 4.020003 3.048147 0.000000 11 H 1.073962 2.548401 3.719226 2.424804 1.808676 12 H 2.419058 1.808766 3.048022 4.020618 2.194361 13 H 4.105786 4.247528 2.425730 3.720921 4.447882 14 H 3.470885 3.762055 3.048148 4.018710 3.379567 15 H 2.706607 4.438299 4.019256 3.048018 2.561356 16 H 3.376672 4.956027 3.729136 2.426943 3.762702 11 12 13 14 15 11 H 0.000000 12 H 2.980144 0.000000 13 H 4.951959 3.761442 0.000000 14 H 4.445737 2.561364 1.808578 0.000000 15 H 3.760779 3.363784 2.979551 2.190956 0.000000 16 H 4.247532 4.440456 2.550913 2.973598 1.808667 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 1.066646 1.208042 -0.180940 2 6 0 1.389335 0.003993 0.414178 3 6 0 1.072307 -1.204263 -0.176064 4 6 0 -1.066118 -1.208146 -0.180769 5 6 0 -1.389345 -0.003986 0.414171 6 6 0 -1.072824 1.204155 -0.176241 7 1 0 1.269806 2.127386 0.335649 8 1 0 1.565837 0.006669 1.476005 9 1 0 -1.565884 -0.006332 1.475993 10 1 0 -1.102051 1.282085 -1.247248 11 1 0 -1.278563 2.119756 0.346006 12 1 0 1.092302 1.280064 -1.252486 13 1 0 1.279824 -2.120121 0.345021 14 1 0 1.100363 -1.281281 -1.247177 15 1 0 -1.090586 -1.279240 -1.252414 16 1 0 -1.271057 -2.127755 0.334636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357211 3.7612748 2.3816992 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 228.8686799152 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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000001 0.000756 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602800633 A.U. after 9 cycles NFock= 9 Conv=0.95D-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 -0.000189251 0.000085087 0.000015893 2 6 0.000020539 -0.000065640 -0.000108322 3 6 0.000055710 0.000065008 0.000044117 4 6 0.000044619 0.000089031 0.000006540 5 6 0.000019581 -0.000140131 -0.000048050 6 6 -0.000114033 -0.000016508 0.000178522 7 1 -0.000010967 0.000039257 -0.000096021 8 1 0.000029965 -0.000016306 -0.000011890 9 1 0.000033156 0.000005698 -0.000026209 10 1 0.000012045 0.000072517 -0.000044147 11 1 0.000068106 -0.000100323 0.000015771 12 1 0.000015463 -0.000031826 0.000057997 13 1 0.000020940 -0.000003311 -0.000024836 14 1 -0.000035267 0.000026605 -0.000048783 15 1 0.000045049 0.000003286 0.000063205 16 1 -0.000015655 -0.000012443 0.000026212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189251 RMS 0.000064538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153148 RMS 0.000042353 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 --- -0.15152 0.00313 0.01424 0.01650 0.01903 Eigenvalues --- 0.02063 0.03081 0.04134 0.05213 0.05340 Eigenvalues --- 0.06294 0.06465 0.06603 0.06685 0.07264 Eigenvalues --- 0.07601 0.07876 0.08182 0.08287 0.08699 Eigenvalues --- 0.09565 0.09972 0.11185 0.14974 0.14977 Eigenvalues --- 0.15917 0.19259 0.22288 0.36023 0.36028 Eigenvalues --- 0.36028 0.36055 0.36058 0.36058 0.36099 Eigenvalues --- 0.36245 0.36368 0.36722 0.39330 0.39766 Eigenvalues --- 0.41564 0.505981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60789 -0.56334 -0.18056 -0.17985 0.17414 R13 A1 A25 A10 D41 1 0.17321 0.10135 0.09912 -0.09888 0.09832 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06451 0.17414 -0.00014 -0.15152 2 R2 -0.57972 -0.56334 0.00007 0.00313 3 R3 0.00415 -0.00114 0.00000 0.01424 4 R4 0.00345 -0.00133 0.00001 0.01650 5 R5 -0.06461 -0.18056 0.00003 0.01903 6 R6 0.00000 0.01971 0.00000 0.02063 7 R7 0.57931 0.60789 -0.00020 0.03081 8 R8 -0.00417 -0.00466 0.00000 0.04134 9 R9 -0.00346 -0.00410 -0.00006 0.05213 10 R10 -0.06456 -0.17985 0.00003 0.05340 11 R11 -0.00345 -0.00445 0.00000 0.06294 12 R12 -0.00416 -0.00435 0.00000 0.06465 13 R13 0.06456 0.17321 0.00000 0.06603 14 R14 0.00000 0.01970 0.00001 0.06685 15 R15 0.00345 -0.00099 -0.00001 0.07264 16 R16 0.00417 -0.00144 0.00007 0.07601 17 A1 0.10839 0.10135 0.00000 0.07876 18 A2 -0.04597 -0.06195 0.00004 0.08182 19 A3 -0.02048 -0.00310 0.00001 0.08287 20 A4 0.04612 -0.04943 0.00000 0.08699 21 A5 0.00875 0.08337 -0.00002 0.09565 22 A6 -0.01819 -0.00201 0.00002 0.09972 23 A7 0.00024 -0.04396 0.00020 0.11185 24 A8 -0.01001 0.01723 0.00002 0.14974 25 A9 0.00974 0.02725 0.00000 0.14977 26 A10 -0.10803 -0.09888 0.00000 0.15917 27 A11 0.04606 0.04672 0.00000 0.19259 28 A12 0.02054 0.00521 0.00016 0.22288 29 A13 -0.04604 -0.00874 0.00000 0.36023 30 A14 -0.00912 -0.01154 0.00000 0.36028 31 A15 0.01831 0.00957 0.00000 0.36028 32 A16 -0.10807 -0.09730 -0.00001 0.36055 33 A17 -0.00912 -0.01825 0.00000 0.36058 34 A18 -0.04611 0.00113 0.00000 0.36058 35 A19 0.02046 0.00811 -0.00001 0.36099 36 A20 0.04615 0.04245 -0.00001 0.36245 37 A21 0.01822 0.00843 0.00000 0.36368 38 A22 -0.00032 -0.04478 -0.00006 0.36722 39 A23 0.00999 0.02556 0.00000 0.39330 40 A24 -0.00975 0.01955 0.00003 0.39766 41 A25 0.10835 0.09912 0.00000 0.41564 42 A26 0.00875 0.09010 0.00010 0.50598 43 A27 0.04605 -0.05908 0.000001000.00000 44 A28 -0.02055 -0.00636 0.000001000.00000 45 A29 -0.04588 -0.05730 0.000001000.00000 46 A30 -0.01828 -0.00088 0.000001000.00000 47 D1 0.05428 0.07176 0.000001000.00000 48 D2 0.05239 0.06382 0.000001000.00000 49 D3 0.16594 0.05199 0.000001000.00000 50 D4 0.16405 0.04405 0.000001000.00000 51 D5 -0.01407 -0.08686 0.000001000.00000 52 D6 -0.01597 -0.09480 0.000001000.00000 53 D7 -0.00023 0.00127 0.000001000.00000 54 D8 0.00051 -0.03483 0.000001000.00000 55 D9 0.01172 -0.04731 0.000001000.00000 56 D10 -0.01186 0.05010 0.000001000.00000 57 D11 -0.01113 0.01401 0.000001000.00000 58 D12 0.00008 0.00152 0.000001000.00000 59 D13 -0.00078 0.03927 0.000001000.00000 60 D14 -0.00004 0.00317 0.000001000.00000 61 D15 0.01117 -0.00931 0.000001000.00000 62 D16 0.05503 0.02813 0.000001000.00000 63 D17 0.16633 0.08624 0.000001000.00000 64 D18 -0.01349 -0.04288 0.000001000.00000 65 D19 0.05290 0.03403 0.000001000.00000 66 D20 0.16420 0.09213 0.000001000.00000 67 D21 -0.01563 -0.03698 0.000001000.00000 68 D22 0.00022 0.00099 0.000001000.00000 69 D23 0.00086 -0.01208 0.000001000.00000 70 D24 0.01190 -0.00746 0.000001000.00000 71 D25 -0.01177 0.00919 0.000001000.00000 72 D26 -0.01114 -0.00389 0.000001000.00000 73 D27 -0.00009 0.00073 0.000001000.00000 74 D28 -0.00060 0.01532 0.000001000.00000 75 D29 0.00004 0.00224 0.000001000.00000 76 D30 0.01108 0.00686 0.000001000.00000 77 D31 -0.05491 -0.02740 0.000001000.00000 78 D32 -0.05269 -0.03319 0.000001000.00000 79 D33 0.01356 0.04958 0.000001000.00000 80 D34 0.01578 0.04380 0.000001000.00000 81 D35 -0.16639 -0.07423 0.000001000.00000 82 D36 -0.16418 -0.08001 0.000001000.00000 83 D37 -0.05440 -0.07304 0.000001000.00000 84 D38 0.01400 0.09131 0.000001000.00000 85 D39 -0.16588 -0.04180 0.000001000.00000 86 D40 -0.05259 -0.06603 0.000001000.00000 87 D41 0.01582 0.09832 0.000001000.00000 88 D42 -0.16407 -0.03479 0.000001000.00000 RFO step: Lambda0=1.311905653D-07 Lambda=-3.72058779D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00308619 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61030 0.00000 0.00000 0.00028 0.00028 2.61058 R2 4.04303 0.00015 0.00000 0.00092 0.00092 4.04395 R3 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R4 2.03008 -0.00001 0.00000 0.00001 0.00001 2.03009 R5 2.61082 0.00008 0.00000 -0.00022 -0.00022 2.61059 R6 2.03410 -0.00003 0.00000 -0.00003 -0.00003 2.03407 R7 4.04105 0.00006 0.00000 0.00288 0.00288 4.04393 R8 2.02949 0.00000 0.00000 -0.00005 -0.00005 2.02943 R9 2.03003 0.00000 0.00000 0.00002 0.00002 2.03005 R10 2.61058 0.00008 0.00000 -0.00002 -0.00002 2.61056 R11 2.03009 -0.00001 0.00000 -0.00004 -0.00004 2.03005 R12 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R13 2.61054 0.00000 0.00000 0.00008 0.00008 2.61062 R14 2.03410 -0.00003 0.00000 -0.00003 -0.00003 2.03407 R15 2.03001 -0.00001 0.00000 0.00007 0.00007 2.03009 R16 2.02949 -0.00001 0.00000 -0.00005 -0.00005 2.02944 A1 1.80398 -0.00002 0.00000 0.00041 0.00040 1.80439 A2 2.08836 0.00000 0.00000 -0.00016 -0.00016 2.08819 A3 2.07442 -0.00001 0.00000 -0.00011 -0.00011 2.07431 A4 1.76162 0.00009 0.00000 0.00230 0.00230 1.76392 A5 1.59699 -0.00006 0.00000 -0.00165 -0.00165 1.59535 A6 2.00192 -0.00001 0.00000 -0.00032 -0.00032 2.00160 A7 2.12310 0.00012 0.00000 0.00068 0.00068 2.12377 A8 2.05008 -0.00006 0.00000 -0.00017 -0.00017 2.04991 A9 2.05019 -0.00005 0.00000 -0.00033 -0.00033 2.04985 A10 1.80492 -0.00001 0.00000 -0.00053 -0.00053 1.80439 A11 2.08768 0.00000 0.00000 0.00035 0.00035 2.08803 A12 2.07451 -0.00001 0.00000 -0.00006 -0.00006 2.07445 A13 1.76476 0.00003 0.00000 -0.00050 -0.00049 1.76426 A14 1.59459 0.00002 0.00000 0.00033 0.00033 1.59492 A15 2.00160 -0.00001 0.00000 0.00007 0.00007 2.00167 A16 1.80436 -0.00001 0.00000 0.00005 0.00005 1.80441 A17 1.59589 0.00001 0.00000 -0.00069 -0.00069 1.59520 A18 1.76331 0.00004 0.00000 0.00050 0.00051 1.76382 A19 2.07369 0.00000 0.00000 0.00072 0.00072 2.07441 A20 2.08871 -0.00001 0.00000 -0.00058 -0.00058 2.08813 A21 2.00174 -0.00001 0.00000 -0.00005 -0.00005 2.00170 A22 2.12309 0.00012 0.00000 0.00069 0.00069 2.12378 A23 2.05026 -0.00006 0.00000 -0.00036 -0.00036 2.04990 A24 2.05001 -0.00005 0.00000 -0.00016 -0.00015 2.04986 A25 1.80457 -0.00002 0.00000 -0.00017 -0.00017 1.80440 A26 1.59568 -0.00005 0.00000 -0.00064 -0.00064 1.59504 A27 1.76307 0.00007 0.00000 0.00131 0.00131 1.76438 A28 2.07523 -0.00001 0.00000 -0.00086 -0.00086 2.07438 A29 2.08733 0.00001 0.00000 0.00075 0.00075 2.08808 A30 2.00177 -0.00001 0.00000 -0.00021 -0.00021 2.00157 D1 1.13273 -0.00005 0.00000 -0.00232 -0.00232 1.13041 D2 -1.63484 -0.00004 0.00000 -0.00278 -0.00278 -1.63762 D3 3.07130 0.00005 0.00000 0.00075 0.00075 3.07205 D4 0.30374 0.00006 0.00000 0.00029 0.00029 0.30403 D5 -0.60039 0.00003 0.00000 -0.00056 -0.00056 -0.60096 D6 2.91523 0.00004 0.00000 -0.00102 -0.00102 2.91421 D7 -0.00504 0.00001 0.00000 0.00465 0.00465 -0.00039 D8 -2.10280 0.00004 0.00000 0.00576 0.00576 -2.09704 D9 2.16445 0.00005 0.00000 0.00595 0.00596 2.17041 D10 -2.17483 -0.00002 0.00000 0.00370 0.00370 -2.17113 D11 2.01060 0.00001 0.00000 0.00481 0.00481 2.01541 D12 -0.00533 0.00002 0.00000 0.00501 0.00500 -0.00033 D13 2.09215 -0.00001 0.00000 0.00412 0.00412 2.09627 D14 -0.00561 0.00002 0.00000 0.00523 0.00523 -0.00038 D15 -2.02154 0.00003 0.00000 0.00543 0.00543 -2.01611 D16 -1.12816 0.00003 0.00000 -0.00187 -0.00187 -1.13003 D17 -3.07098 0.00001 0.00000 -0.00105 -0.00105 -3.07203 D18 0.60269 0.00005 0.00000 -0.00181 -0.00181 0.60088 D19 1.63938 0.00002 0.00000 -0.00138 -0.00138 1.63800 D20 -0.30344 0.00000 0.00000 -0.00056 -0.00056 -0.30399 D21 -2.91295 0.00004 0.00000 -0.00132 -0.00132 -2.91428 D22 -0.00504 0.00001 0.00000 0.00467 0.00467 -0.00037 D23 2.09113 0.00001 0.00000 0.00522 0.00522 2.09636 D24 -2.17608 0.00001 0.00000 0.00508 0.00508 -2.17100 D25 2.16569 0.00002 0.00000 0.00464 0.00464 2.17033 D26 -2.02132 0.00002 0.00000 0.00519 0.00519 -2.01613 D27 -0.00534 0.00002 0.00000 0.00505 0.00505 -0.00030 D28 -2.10179 0.00002 0.00000 0.00472 0.00472 -2.09707 D29 -0.00562 0.00002 0.00000 0.00528 0.00528 -0.00034 D30 2.01036 0.00002 0.00000 0.00513 0.00513 2.01549 D31 1.13289 -0.00005 0.00000 -0.00252 -0.00252 1.13037 D32 -1.63465 -0.00004 0.00000 -0.00302 -0.00302 -1.63767 D33 -0.59889 -0.00006 0.00000 -0.00197 -0.00197 -0.60086 D34 2.91675 -0.00005 0.00000 -0.00246 -0.00246 2.91429 D35 3.07401 0.00000 0.00000 -0.00213 -0.00213 3.07187 D36 0.30646 0.00000 0.00000 -0.00263 -0.00263 0.30383 D37 -1.12796 0.00004 0.00000 -0.00203 -0.00203 -1.12999 D38 0.60422 -0.00004 0.00000 -0.00318 -0.00318 0.60104 D39 -3.06826 -0.00005 0.00000 -0.00389 -0.00389 -3.07216 D40 1.63963 0.00003 0.00000 -0.00158 -0.00157 1.63805 D41 -2.91138 -0.00005 0.00000 -0.00272 -0.00272 -2.91410 D42 -0.30067 -0.00006 0.00000 -0.00344 -0.00344 -0.30411 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.009117 0.001800 NO RMS Displacement 0.003086 0.001200 NO Predicted change in Energy=-1.794455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102715 -0.808942 -2.042970 2 6 0 -0.725984 0.489143 -1.757512 3 6 0 0.602493 0.864773 -1.707479 4 6 0 1.370391 -0.250030 -0.050084 5 6 0 0.271318 -0.958455 0.395532 6 6 0 -0.335243 -1.923405 -0.385137 7 1 0 -2.141369 -1.079971 -2.010395 8 1 0 -1.436881 1.109650 -1.239632 9 1 0 -0.312301 -0.522245 1.187817 10 1 0 0.274452 -2.522088 -1.036227 11 1 0 -1.225868 -2.409072 -0.032641 12 1 0 -0.511520 -1.380058 -2.734624 13 1 0 0.860569 1.866725 -1.419703 14 1 0 1.299143 0.397092 -2.378281 15 1 0 2.085503 -0.745127 -0.680576 16 1 0 1.776782 0.537085 0.557044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381462 0.000000 3 C 2.412801 1.381467 0.000000 4 C 3.224939 2.802941 2.139956 0.000000 5 C 2.802966 2.779524 2.802944 1.381449 0.000000 6 C 2.139966 2.802942 3.225194 2.412806 1.381481 7 H 1.073927 2.128235 3.376768 4.106590 3.409445 8 H 2.106660 1.076385 2.106630 3.338342 3.141459 9 H 3.338403 3.141497 3.338174 2.106645 1.076385 10 H 2.417641 3.254018 3.468287 2.708470 2.120116 11 H 2.572354 3.409504 4.106829 3.376734 2.128189 12 H 1.074277 2.120060 2.708379 3.467752 3.253992 13 H 3.376705 2.128144 1.073930 2.572241 3.409389 14 H 2.708482 2.120134 1.074255 2.417508 3.253917 15 H 3.467697 3.253871 2.417773 1.074257 2.120091 16 H 4.106503 3.409297 2.571847 1.073921 2.128179 6 7 8 9 10 6 C 0.000000 7 H 2.571952 0.000000 8 H 3.338142 2.425866 0.000000 9 H 2.106646 3.726273 3.133731 0.000000 10 H 1.074275 2.977397 4.019895 3.047954 0.000000 11 H 1.073936 2.552677 3.725958 2.425745 1.808568 12 H 2.417931 1.808581 3.047941 4.020083 2.192381 13 H 4.106748 4.247772 2.425667 3.725850 4.444352 14 H 3.468220 3.762204 3.047965 4.019824 3.372345 15 H 2.708437 4.443758 4.019941 3.047955 2.562027 16 H 3.376739 4.955655 3.726057 2.425762 3.762186 11 12 13 14 15 11 H 0.000000 12 H 2.978233 0.000000 13 H 4.955764 3.762079 0.000000 14 H 4.444352 2.561980 1.808602 0.000000 15 H 3.762141 3.371465 2.978010 2.192083 0.000000 16 H 4.247761 4.443741 2.552434 2.977226 1.808613 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 1.069424 1.206820 -0.178517 2 6 0 1.389755 0.000651 0.413921 3 6 0 1.070545 -1.205982 -0.178190 4 6 0 -1.069411 -1.206812 -0.178542 5 6 0 -1.389769 -0.000669 0.413902 6 6 0 -1.070542 1.205994 -0.178171 7 1 0 1.275270 2.124516 0.339923 8 1 0 1.566830 0.000848 1.475640 9 1 0 -1.566901 -0.000898 1.475613 10 1 0 -1.096788 1.280771 -1.249519 11 1 0 -1.277407 2.123288 0.340594 12 1 0 1.095593 1.281213 -1.249895 13 1 0 1.277288 -2.123256 0.340647 14 1 0 1.096664 -1.280767 -1.249520 15 1 0 -1.095419 -1.281255 -1.249901 16 1 0 -1.275145 -2.124473 0.339994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348166 3.7588320 2.3802068 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 228.8312437533 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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000001 0.000975 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802463 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 0.000013388 -0.000006675 -0.000000868 2 6 0.000016639 -0.000001107 0.000001314 3 6 -0.000029509 -0.000019097 -0.000017454 4 6 -0.000019563 -0.000002143 0.000009220 5 6 -0.000000995 -0.000005558 -0.000012850 6 6 0.000039708 -0.000002228 -0.000010834 7 1 -0.000007599 0.000008992 0.000001587 8 1 0.000002722 -0.000003543 -0.000014646 9 1 0.000012105 -0.000007448 -0.000002134 10 1 -0.000005588 0.000010197 0.000015673 11 1 -0.000011710 0.000013935 -0.000009356 12 1 -0.000007654 0.000004864 0.000018755 13 1 0.000008938 -0.000001201 0.000010892 14 1 -0.000014050 0.000010124 -0.000008861 15 1 -0.000005441 0.000002502 0.000007470 16 1 0.000008609 -0.000001615 0.000012093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039708 RMS 0.000012181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027105 RMS 0.000008043 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15183 0.00299 0.01424 0.01635 0.01769 Eigenvalues --- 0.02062 0.03117 0.04130 0.05287 0.05337 Eigenvalues --- 0.06296 0.06466 0.06569 0.06691 0.07260 Eigenvalues --- 0.07583 0.07872 0.08182 0.08288 0.08703 Eigenvalues --- 0.09559 0.09986 0.10892 0.14978 0.14982 Eigenvalues --- 0.15915 0.19263 0.22208 0.36022 0.36028 Eigenvalues --- 0.36028 0.36055 0.36058 0.36058 0.36100 Eigenvalues --- 0.36250 0.36368 0.36709 0.39332 0.39763 Eigenvalues --- 0.41567 0.510021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61899 -0.55164 -0.18069 -0.17999 0.17479 R13 A10 A16 A1 D20 1 0.17395 -0.10087 -0.09941 0.09896 0.09850 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.17479 0.00002 -0.15183 2 R2 -0.57953 -0.55164 0.00000 0.00299 3 R3 0.00415 -0.00128 0.00000 0.01424 4 R4 0.00345 -0.00146 0.00000 0.01635 5 R5 -0.06456 -0.18069 -0.00001 0.01769 6 R6 0.00000 0.02001 0.00000 0.02062 7 R7 0.57955 0.61899 0.00001 0.03117 8 R8 -0.00417 -0.00482 0.00000 0.04130 9 R9 -0.00345 -0.00465 0.00002 0.05287 10 R10 -0.06456 -0.17999 0.00001 0.05337 11 R11 -0.00345 -0.00499 0.00000 0.06296 12 R12 -0.00415 -0.00447 0.00000 0.06466 13 R13 0.06456 0.17395 0.00000 0.06569 14 R14 0.00000 0.01999 0.00002 0.06691 15 R15 0.00345 -0.00113 0.00001 0.07260 16 R16 0.00417 -0.00162 0.00001 0.07583 17 A1 0.10821 0.09896 0.00000 0.07872 18 A2 -0.04612 -0.05949 0.00001 0.08182 19 A3 -0.02051 -0.00282 0.00001 0.08288 20 A4 0.04612 -0.04893 0.00000 0.08703 21 A5 0.00894 0.07727 0.00000 0.09559 22 A6 -0.01822 -0.00092 0.00001 0.09986 23 A7 0.00002 -0.04339 0.00001 0.10892 24 A8 -0.00986 0.01786 0.00001 0.14978 25 A9 0.00987 0.02769 0.00000 0.14982 26 A10 -0.10821 -0.10087 0.00000 0.15915 27 A11 0.04607 0.04868 0.00002 0.19263 28 A12 0.02043 0.00803 0.00000 0.22208 29 A13 -0.04605 -0.01270 0.00001 0.36022 30 A14 -0.00890 -0.01903 0.00000 0.36028 31 A15 0.01828 0.01149 0.00000 0.36028 32 A16 -0.10823 -0.09941 0.00000 0.36055 33 A17 -0.00892 -0.02560 0.00000 0.36058 34 A18 -0.04612 -0.00294 0.00000 0.36058 35 A19 0.02049 0.01095 0.00001 0.36100 36 A20 0.04611 0.04445 -0.00003 0.36250 37 A21 0.01821 0.01040 0.00000 0.36368 38 A22 -0.00001 -0.04372 -0.00002 0.36709 39 A23 0.00986 0.02568 0.00000 0.39332 40 A24 -0.00987 0.02002 -0.00001 0.39763 41 A25 0.10820 0.09703 0.00000 0.41567 42 A26 0.00892 0.08387 -0.00004 0.51002 43 A27 0.04605 -0.05855 0.000001000.00000 44 A28 -0.02045 -0.00584 0.000001000.00000 45 A29 -0.04609 -0.05508 0.000001000.00000 46 A30 -0.01830 0.00021 0.000001000.00000 47 D1 0.05462 0.07588 0.000001000.00000 48 D2 0.05254 0.06294 0.000001000.00000 49 D3 0.16616 0.05618 0.000001000.00000 50 D4 0.16409 0.04324 0.000001000.00000 51 D5 -0.01379 -0.07406 0.000001000.00000 52 D6 -0.01587 -0.08700 0.000001000.00000 53 D7 -0.00003 0.00121 0.000001000.00000 54 D8 0.00071 -0.03309 0.000001000.00000 55 D9 0.01190 -0.04544 0.000001000.00000 56 D10 -0.01188 0.04792 0.000001000.00000 57 D11 -0.01114 0.01362 0.000001000.00000 58 D12 0.00005 0.00127 0.000001000.00000 59 D13 -0.00078 0.03711 0.000001000.00000 60 D14 -0.00004 0.00281 0.000001000.00000 61 D15 0.01115 -0.00954 0.000001000.00000 62 D16 0.05460 0.02402 0.000001000.00000 63 D17 0.16607 0.08756 0.000001000.00000 64 D18 -0.01380 -0.05613 0.000001000.00000 65 D19 0.05266 0.03496 0.000001000.00000 66 D20 0.16413 0.09850 0.000001000.00000 67 D21 -0.01574 -0.04519 0.000001000.00000 68 D22 0.00003 0.00057 0.000001000.00000 69 D23 0.00078 -0.01197 0.000001000.00000 70 D24 0.01188 -0.00749 0.000001000.00000 71 D25 -0.01190 0.00854 0.000001000.00000 72 D26 -0.01115 -0.00400 0.000001000.00000 73 D27 -0.00005 0.00048 0.000001000.00000 74 D28 -0.00071 0.01445 0.000001000.00000 75 D29 0.00004 0.00191 0.000001000.00000 76 D30 0.01114 0.00639 0.000001000.00000 77 D31 -0.05460 -0.02320 0.000001000.00000 78 D32 -0.05253 -0.03405 0.000001000.00000 79 D33 0.01382 0.06293 0.000001000.00000 80 D34 0.01588 0.05208 0.000001000.00000 81 D35 -0.16615 -0.07557 0.000001000.00000 82 D36 -0.16408 -0.08641 0.000001000.00000 83 D37 -0.05462 -0.07687 0.000001000.00000 84 D38 0.01378 0.07877 0.000001000.00000 85 D39 -0.16608 -0.04592 0.000001000.00000 86 D40 -0.05267 -0.06487 0.000001000.00000 87 D41 0.01573 0.09077 0.000001000.00000 88 D42 -0.16413 -0.03392 0.000001000.00000 RFO step: Lambda0=2.336253579D-09 Lambda=-4.70576310D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020593 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 -0.00002 0.00000 -0.00006 -0.00006 2.61053 R2 4.04395 -0.00001 0.00000 0.00009 0.00009 4.04404 R3 2.02943 0.00001 0.00000 0.00002 0.00002 2.02944 R4 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R5 2.61059 -0.00003 0.00000 -0.00004 -0.00004 2.61055 R6 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R7 4.04393 0.00002 0.00000 -0.00001 -0.00001 4.04392 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02945 R9 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R10 2.61056 -0.00002 0.00000 -0.00001 -0.00001 2.61055 R11 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R12 2.02942 0.00001 0.00000 0.00003 0.00003 2.02945 R13 2.61062 -0.00002 0.00000 -0.00008 -0.00008 2.61054 R14 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R15 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 A1 1.80439 0.00000 0.00000 0.00001 0.00001 1.80440 A2 2.08819 -0.00001 0.00000 -0.00008 -0.00008 2.08812 A3 2.07431 0.00000 0.00000 0.00008 0.00008 2.07439 A4 1.76392 0.00001 0.00000 0.00008 0.00008 1.76400 A5 1.59535 -0.00001 0.00000 -0.00019 -0.00019 1.59515 A6 2.00160 0.00000 0.00000 0.00005 0.00005 2.00166 A7 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A8 2.04991 0.00000 0.00000 0.00001 0.00001 2.04992 A9 2.04985 0.00001 0.00000 0.00005 0.00005 2.04990 A10 1.80439 0.00001 0.00000 0.00002 0.00002 1.80441 A11 2.08803 0.00000 0.00000 0.00006 0.00006 2.08809 A12 2.07445 -0.00001 0.00000 -0.00010 -0.00010 2.07435 A13 1.76426 -0.00001 0.00000 -0.00009 -0.00009 1.76418 A14 1.59492 0.00001 0.00000 0.00016 0.00016 1.59508 A15 2.00167 0.00000 0.00000 -0.00001 -0.00001 2.00166 A16 1.80441 -0.00001 0.00000 0.00002 0.00002 1.80443 A17 1.59520 0.00000 0.00000 -0.00005 -0.00005 1.59515 A18 1.76382 0.00001 0.00000 0.00022 0.00022 1.76404 A19 2.07441 0.00000 0.00000 -0.00004 -0.00004 2.07436 A20 2.08813 0.00000 0.00000 -0.00002 -0.00002 2.08811 A21 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00166 A22 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A23 2.04990 0.00000 0.00000 0.00001 0.00001 2.04991 A24 2.04986 0.00001 0.00000 0.00005 0.00005 2.04991 A25 1.80440 0.00001 0.00000 -0.00001 -0.00001 1.80439 A26 1.59504 0.00000 0.00000 0.00002 0.00002 1.59506 A27 1.76438 -0.00002 0.00000 -0.00023 -0.00023 1.76415 A28 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A29 2.08808 0.00000 0.00000 0.00002 0.00002 2.08810 A30 2.00157 0.00000 0.00000 0.00008 0.00008 2.00165 D1 1.13041 0.00000 0.00000 -0.00020 -0.00020 1.13021 D2 -1.63762 -0.00001 0.00000 -0.00038 -0.00038 -1.63800 D3 3.07205 0.00000 0.00000 -0.00013 -0.00013 3.07192 D4 0.30403 0.00000 0.00000 -0.00032 -0.00032 0.30372 D5 -0.60096 0.00000 0.00000 0.00000 0.00000 -0.60096 D6 2.91421 0.00000 0.00000 -0.00019 -0.00019 2.91402 D7 -0.00039 0.00000 0.00000 0.00034 0.00034 -0.00005 D8 -2.09704 0.00000 0.00000 0.00032 0.00032 -2.09673 D9 2.17041 0.00000 0.00000 0.00026 0.00026 2.17067 D10 -2.17113 0.00001 0.00000 0.00039 0.00039 -2.17074 D11 2.01541 0.00000 0.00000 0.00036 0.00036 2.01577 D12 -0.00033 0.00000 0.00000 0.00031 0.00031 -0.00002 D13 2.09627 0.00000 0.00000 0.00037 0.00037 2.09664 D14 -0.00038 0.00000 0.00000 0.00035 0.00035 -0.00003 D15 -2.01611 0.00000 0.00000 0.00029 0.00029 -2.01582 D16 -1.13003 0.00000 0.00000 -0.00013 -0.00013 -1.13017 D17 -3.07203 0.00001 0.00000 -0.00007 -0.00007 -3.07209 D18 0.60088 0.00001 0.00000 0.00004 0.00004 0.60091 D19 1.63800 0.00000 0.00000 0.00005 0.00005 1.63805 D20 -0.30399 0.00001 0.00000 0.00011 0.00011 -0.30388 D21 -2.91428 0.00001 0.00000 0.00022 0.00022 -2.91406 D22 -0.00037 0.00000 0.00000 0.00033 0.00033 -0.00004 D23 2.09636 0.00000 0.00000 0.00027 0.00027 2.09663 D24 -2.17100 0.00000 0.00000 0.00025 0.00025 -2.17075 D25 2.17033 0.00000 0.00000 0.00037 0.00037 2.17069 D26 -2.01613 0.00000 0.00000 0.00031 0.00031 -2.01582 D27 -0.00030 0.00000 0.00000 0.00029 0.00029 -0.00001 D28 -2.09707 0.00001 0.00000 0.00038 0.00038 -2.09669 D29 -0.00034 0.00000 0.00000 0.00032 0.00032 -0.00001 D30 2.01549 0.00000 0.00000 0.00030 0.00030 2.01580 D31 1.13037 -0.00001 0.00000 -0.00017 -0.00017 1.13020 D32 -1.63767 -0.00001 0.00000 -0.00035 -0.00035 -1.63801 D33 -0.60086 0.00000 0.00000 -0.00011 -0.00011 -0.60097 D34 2.91429 0.00000 0.00000 -0.00029 -0.00029 2.91400 D35 3.07187 0.00001 0.00000 0.00011 0.00011 3.07198 D36 0.30383 0.00000 0.00000 -0.00006 -0.00006 0.30377 D37 -1.12999 0.00000 0.00000 -0.00014 -0.00014 -1.13014 D38 0.60104 0.00000 0.00000 -0.00011 -0.00011 0.60092 D39 -3.07216 0.00001 0.00000 0.00014 0.00014 -3.07202 D40 1.63805 0.00000 0.00000 0.00003 0.00003 1.63808 D41 -2.91410 0.00000 0.00000 0.00005 0.00005 -2.91405 D42 -0.30411 0.00001 0.00000 0.00031 0.00031 -0.30380 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-2.236105D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3162 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 3.2265 1.5529 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.509 1.3163 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.5529 3.2265 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5089 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3163 1.509 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3837 64.1079 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6447 121.8784 112.7326 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8492 121.8442 112.8526 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0653 98.0814 111.1993 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4066 108.8462 112.3198 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6835 116.2772 107.7119 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6833 124.8085 124.8054 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4511 119.6696 115.5072 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4479 115.514 119.6798 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.384 100.0 64.1069 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6355 112.743 121.8776 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8573 112.8552 121.8296 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0847 111.1949 98.0982 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3823 112.3138 108.8445 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6871 107.7093 116.2925 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3848 100.0 64.1079 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3982 112.3198 108.8462 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0593 111.1993 98.0814 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8547 112.8526 121.8442 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.641 112.7326 121.8784 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6887 107.7119 116.2772 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6837 124.8054 124.8085 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4508 115.5072 119.6696 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4483 119.6798 115.514 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3844 64.1069 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3892 108.8445 112.3138 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0912 98.0982 111.1949 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.853 121.8296 112.8552 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6381 121.8776 112.743 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6815 116.2925 107.7093 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7674 95.8747 114.6751 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8285 -83.0517 -64.3118 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0156 179.106 -127.161 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4197 0.1797 53.8521 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4324 -1.0875 -4.8493 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9716 179.9861 176.1637 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0226 0.002 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1518 -116.9844 -119.913 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3552 121.595 119.3023 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3965 -121.5998 -119.2921 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4743 121.4138 120.7948 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0187 -0.0069 0.0102 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1077 117.0041 119.9127 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0216 0.0178 -0.0004 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5146 -121.4029 -120.785 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7461 -114.6742 -95.8769 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0142 127.1626 -179.1299 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4277 4.8444 1.0887 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8504 64.2921 83.0708 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4176 -53.8711 -0.1822 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9758 -176.1893 -179.9637 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0213 0.0 0.002 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1124 119.9127 117.0041 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.389 -119.2921 -121.5998 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3506 119.3023 121.595 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5157 -120.785 -121.4029 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0171 0.0102 -0.0069 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1531 -119.913 -116.9844 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0193 -0.0004 0.0178 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4793 120.7948 121.4138 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7656 114.6751 95.8747 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8313 -64.3118 -83.0517 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4268 -4.8493 -1.0875 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9763 176.1637 179.9861 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0053 -127.161 179.106 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4083 53.8521 0.1797 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7439 -95.8769 -114.6742 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4369 1.0887 4.8444 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0217 -179.1299 127.1626 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8535 83.0708 64.2921 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9657 -179.9637 -176.1893 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4243 -0.1822 -53.8711 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102715 -0.808942 -2.042970 2 6 0 -0.725984 0.489143 -1.757512 3 6 0 0.602493 0.864773 -1.707479 4 6 0 1.370391 -0.250030 -0.050084 5 6 0 0.271318 -0.958455 0.395532 6 6 0 -0.335243 -1.923405 -0.385137 7 1 0 -2.141369 -1.079971 -2.010395 8 1 0 -1.436881 1.109650 -1.239632 9 1 0 -0.312301 -0.522245 1.187817 10 1 0 0.274452 -2.522088 -1.036227 11 1 0 -1.225868 -2.409072 -0.032641 12 1 0 -0.511520 -1.380058 -2.734624 13 1 0 0.860569 1.866725 -1.419703 14 1 0 1.299143 0.397092 -2.378281 15 1 0 2.085503 -0.745127 -0.680576 16 1 0 1.776782 0.537085 0.557044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381462 0.000000 3 C 2.412801 1.381467 0.000000 4 C 3.224939 2.802941 2.139956 0.000000 5 C 2.802966 2.779524 2.802944 1.381449 0.000000 6 C 2.139966 2.802942 3.225194 2.412806 1.381481 7 H 1.073927 2.128235 3.376768 4.106590 3.409445 8 H 2.106660 1.076385 2.106630 3.338342 3.141459 9 H 3.338403 3.141497 3.338174 2.106645 1.076385 10 H 2.417641 3.254018 3.468287 2.708470 2.120116 11 H 2.572354 3.409504 4.106829 3.376734 2.128189 12 H 1.074277 2.120060 2.708379 3.467752 3.253992 13 H 3.376705 2.128144 1.073930 2.572241 3.409389 14 H 2.708482 2.120134 1.074255 2.417508 3.253917 15 H 3.467697 3.253871 2.417773 1.074257 2.120091 16 H 4.106503 3.409297 2.571847 1.073921 2.128179 6 7 8 9 10 6 C 0.000000 7 H 2.571952 0.000000 8 H 3.338142 2.425866 0.000000 9 H 2.106646 3.726273 3.133731 0.000000 10 H 1.074275 2.977397 4.019895 3.047954 0.000000 11 H 1.073936 2.552677 3.725958 2.425745 1.808568 12 H 2.417931 1.808581 3.047941 4.020083 2.192381 13 H 4.106748 4.247772 2.425667 3.725850 4.444352 14 H 3.468220 3.762204 3.047965 4.019824 3.372345 15 H 2.708437 4.443758 4.019941 3.047955 2.562027 16 H 3.376739 4.955655 3.726057 2.425762 3.762186 11 12 13 14 15 11 H 0.000000 12 H 2.978233 0.000000 13 H 4.955764 3.762079 0.000000 14 H 4.444352 2.561980 1.808602 0.000000 15 H 3.762141 3.371465 2.978010 2.192083 0.000000 16 H 4.247761 4.443741 2.552434 2.977226 1.808613 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 1.069424 1.206820 -0.178517 2 6 0 1.389755 0.000651 0.413921 3 6 0 1.070545 -1.205982 -0.178190 4 6 0 -1.069411 -1.206812 -0.178542 5 6 0 -1.389769 -0.000669 0.413902 6 6 0 -1.070542 1.205994 -0.178171 7 1 0 1.275270 2.124516 0.339923 8 1 0 1.566830 0.000848 1.475640 9 1 0 -1.566901 -0.000898 1.475613 10 1 0 -1.096788 1.280771 -1.249519 11 1 0 -1.277407 2.123288 0.340594 12 1 0 1.095593 1.281213 -1.249895 13 1 0 1.277288 -2.123256 0.340647 14 1 0 1.096664 -1.280767 -1.249520 15 1 0 -1.095419 -1.281255 -1.249901 16 1 0 -1.275145 -2.124473 0.339994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348166 3.7588320 2.3802068 ********************************************************************** 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 -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03908 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52286 -0.50444 -0.48522 Alpha occ. eigenvalues -- -0.47661 -0.31349 -0.29214 Alpha virt. eigenvalues -- 0.14562 0.17068 0.26439 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35699 0.37637 0.38687 Alpha virt. eigenvalues -- 0.38923 0.42534 0.43028 0.48104 0.53552 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84103 0.87178 0.96816 Alpha virt. eigenvalues -- 0.96902 0.98631 1.00487 1.01015 1.07036 Alpha virt. eigenvalues -- 1.08305 1.09473 1.12985 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25692 1.25782 1.31742 1.32585 1.32650 Alpha virt. eigenvalues -- 1.36834 1.37295 1.37357 1.40831 1.41336 Alpha virt. eigenvalues -- 1.43860 1.46676 1.47395 1.61230 1.78589 Alpha virt. eigenvalues -- 1.84855 1.86657 1.97390 2.11065 2.63472 Alpha virt. eigenvalues -- 2.69570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342098 0.439216 -0.105798 -0.020013 -0.033000 0.081204 2 C 0.439216 5.281976 0.439247 -0.032999 -0.086049 -0.032996 3 C -0.105798 0.439247 5.342154 0.081138 -0.032994 -0.020002 4 C -0.020013 -0.032999 0.081138 5.342143 0.439253 -0.105797 5 C -0.033000 -0.086049 -0.032994 0.439253 5.281979 0.439210 6 C 0.081204 -0.032996 -0.020002 -0.105797 0.439210 5.342104 7 H 0.392454 -0.044216 0.003246 0.000120 0.000417 -0.009496 8 H -0.043468 0.407753 -0.043476 0.000474 -0.000292 0.000475 9 H 0.000474 -0.000293 0.000475 -0.043471 0.407754 -0.043473 10 H -0.016286 -0.000075 0.000332 0.000909 -0.054298 0.395177 11 H -0.009486 0.000417 0.000120 0.003247 -0.044227 0.392459 12 H 0.395185 -0.054310 0.000907 0.000333 -0.000075 -0.016277 13 H 0.003247 -0.044233 0.392462 -0.009487 0.000417 0.000120 14 H 0.000910 -0.054291 0.395182 -0.016291 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016283 0.395190 -0.054300 0.000908 16 H 0.000120 0.000417 -0.009497 0.392456 -0.044225 0.003246 7 8 9 10 11 12 1 C 0.392454 -0.043468 0.000474 -0.016286 -0.009486 0.395185 2 C -0.044216 0.407753 -0.000293 -0.000075 0.000417 -0.054310 3 C 0.003246 -0.043476 0.000475 0.000332 0.000120 0.000907 4 C 0.000120 0.000474 -0.043471 0.000909 0.003247 0.000333 5 C 0.000417 -0.000292 0.407754 -0.054298 -0.044227 -0.000075 6 C -0.009496 0.000475 -0.043473 0.395177 0.392459 -0.016277 7 H 0.468325 -0.002369 -0.000007 0.000226 -0.000081 -0.023488 8 H -0.002369 0.469762 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469762 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477449 -0.023490 -0.001574 11 H -0.000081 -0.000007 -0.002370 -0.023490 0.468350 0.000227 12 H -0.023488 0.002374 -0.000006 -0.001574 0.000227 0.477457 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000910 0.000333 0.000120 2 C -0.044233 -0.054291 -0.000075 0.000417 3 C 0.392462 0.395182 -0.016283 -0.009497 4 C -0.009487 -0.016291 0.395190 0.392456 5 C 0.000417 -0.000075 -0.054300 -0.044225 6 C 0.000120 0.000333 0.000908 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468338 -0.023484 0.000227 -0.000081 14 H -0.023484 0.477421 -0.001576 0.000226 15 H 0.000227 -0.001576 0.477426 -0.023482 16 H -0.000081 0.000226 -0.023482 0.468318 Mulliken charges: 1 1 C -0.427190 2 C -0.219490 3 C -0.427212 4 C -0.427205 5 C -0.219496 6 C -0.427195 7 H 0.214962 8 H 0.208748 9 H 0.208748 10 H 0.217620 11 H 0.214935 12 H 0.217606 13 H 0.214944 14 H 0.217634 15 H 0.217622 16 H 0.214969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005378 2 C -0.010742 3 C 0.005366 4 C 0.005387 5 C -0.010749 6 C 0.005360 Electronic spatial extent (au): = 587.7958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8240 YY= -35.7147 ZZ= -36.1433 XY= -0.0046 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9300 YY= 3.1793 ZZ= 2.7507 XY= -0.0046 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0004 ZZZ= -1.4127 XYY= 0.0001 XXY= 0.0019 XXZ= 2.2468 XZZ= 0.0000 YZZ= -0.0009 YYZ= 1.4204 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1741 YYYY= -307.7787 ZZZZ= -89.1428 XXXY= -0.0328 XXXZ= -0.0009 YYYX= -0.0115 YYYZ= -0.0007 ZZZX= -0.0002 ZZZY= 0.0004 XXYY= -116.4690 XXZZ= -75.9993 YYZZ= -68.2333 XXYZ= -0.0008 YYXZ= 0.0000 ZZXY= -0.0023 N-N= 2.288312437533D+02 E-N=-9.960078190272D+02 KE= 2.312133071829D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RHF|3-21G|C6H10|JP1713|21-Jan-2016| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-1.1027154797,-0.8089418638,-2.0429701855| C,-0.7259842986,0.4891431132,-1.7575122767|C,0.6024925226,0.8647732347 ,-1.707478903|C,1.3703908031,-0.2500295074,-0.0500839365|C,0.271318126 5,-0.9584547416,0.3955323295|C,-0.3352429546,-1.923405226,-0.385136918 2|H,-2.1413687707,-1.0799713742,-2.0103952507|H,-1.4368808538,1.109650 4131,-1.2396315175|H,-0.3123010198,-0.5222453322,1.1878167292|H,0.2744 519701,-2.5220875678,-1.0362274671|H,-1.2258679612,-2.4090722809,-0.03 26412968|H,-0.5115198858,-1.3800577682,-2.7346238017|H,0.8605686097,1. 8667248839,-1.4197028809|H,1.2991428627,0.3970918869,-2.3782814692|H,2 .0855027301,-0.7451274025,-0.6805764702|H,1.7767816093,0.5370846328,0. 5570440452||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028025|RMSD=6. 860e-009|RMSF=1.218e-005|Dipole=0.0380378,-0.0309705,-0.0384501|Quadru pole=1.373274,0.4479438,-1.8212178,1.3622907,-1.762562,2.6342987|PG=C0 1 [X(C6H10)]||@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 13:52:14 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1027154797,-0.8089418638,-2.0429701855 C,0,-0.7259842986,0.4891431132,-1.7575122767 C,0,0.6024925226,0.8647732347,-1.707478903 C,0,1.3703908031,-0.2500295074,-0.0500839365 C,0,0.2713181265,-0.9584547416,0.3955323295 C,0,-0.3352429546,-1.923405226,-0.3851369182 H,0,-2.1413687707,-1.0799713742,-2.0103952507 H,0,-1.4368808538,1.1096504131,-1.2396315175 H,0,-0.3123010198,-0.5222453322,1.1878167292 H,0,0.2744519701,-2.5220875678,-1.0362274671 H,0,-1.2258679612,-2.4090722809,-0.0326412968 H,0,-0.5115198858,-1.3800577682,-2.7346238017 H,0,0.8605686097,1.8667248839,-1.4197028809 H,0,1.2991428627,0.3970918869,-2.3782814692 H,0,2.0855027301,-0.7451274025,-0.6805764702 H,0,1.7767816093,0.5370846328,0.5570440452 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3837 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6447 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8492 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0653 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4066 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6835 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6833 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4511 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4479 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.384 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6355 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8573 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0847 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3823 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6871 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3848 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3982 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0593 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8547 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.641 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6887 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6837 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4508 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4483 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3844 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3892 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0912 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.853 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6381 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6815 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7674 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8285 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0156 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4197 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4324 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9716 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0226 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1518 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3552 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3965 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4743 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0187 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1077 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0216 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5146 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7461 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0142 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4277 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8504 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4176 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9758 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0213 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1124 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.389 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3506 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5157 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0171 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1531 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0193 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4793 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7656 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8313 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4268 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9763 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0053 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4083 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7439 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4369 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0217 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8535 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9657 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4243 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102715 -0.808942 -2.042970 2 6 0 -0.725984 0.489143 -1.757512 3 6 0 0.602493 0.864773 -1.707479 4 6 0 1.370391 -0.250030 -0.050084 5 6 0 0.271318 -0.958455 0.395532 6 6 0 -0.335243 -1.923405 -0.385137 7 1 0 -2.141369 -1.079971 -2.010395 8 1 0 -1.436881 1.109650 -1.239632 9 1 0 -0.312301 -0.522245 1.187817 10 1 0 0.274452 -2.522088 -1.036227 11 1 0 -1.225868 -2.409072 -0.032641 12 1 0 -0.511520 -1.380058 -2.734624 13 1 0 0.860569 1.866725 -1.419703 14 1 0 1.299143 0.397092 -2.378281 15 1 0 2.085503 -0.745127 -0.680576 16 1 0 1.776782 0.537085 0.557044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381462 0.000000 3 C 2.412801 1.381467 0.000000 4 C 3.224939 2.802941 2.139956 0.000000 5 C 2.802966 2.779524 2.802944 1.381449 0.000000 6 C 2.139966 2.802942 3.225194 2.412806 1.381481 7 H 1.073927 2.128235 3.376768 4.106590 3.409445 8 H 2.106660 1.076385 2.106630 3.338342 3.141459 9 H 3.338403 3.141497 3.338174 2.106645 1.076385 10 H 2.417641 3.254018 3.468287 2.708470 2.120116 11 H 2.572354 3.409504 4.106829 3.376734 2.128189 12 H 1.074277 2.120060 2.708379 3.467752 3.253992 13 H 3.376705 2.128144 1.073930 2.572241 3.409389 14 H 2.708482 2.120134 1.074255 2.417508 3.253917 15 H 3.467697 3.253871 2.417773 1.074257 2.120091 16 H 4.106503 3.409297 2.571847 1.073921 2.128179 6 7 8 9 10 6 C 0.000000 7 H 2.571952 0.000000 8 H 3.338142 2.425866 0.000000 9 H 2.106646 3.726273 3.133731 0.000000 10 H 1.074275 2.977397 4.019895 3.047954 0.000000 11 H 1.073936 2.552677 3.725958 2.425745 1.808568 12 H 2.417931 1.808581 3.047941 4.020083 2.192381 13 H 4.106748 4.247772 2.425667 3.725850 4.444352 14 H 3.468220 3.762204 3.047965 4.019824 3.372345 15 H 2.708437 4.443758 4.019941 3.047955 2.562027 16 H 3.376739 4.955655 3.726057 2.425762 3.762186 11 12 13 14 15 11 H 0.000000 12 H 2.978233 0.000000 13 H 4.955764 3.762079 0.000000 14 H 4.444352 2.561980 1.808602 0.000000 15 H 3.762141 3.371465 2.978010 2.192083 0.000000 16 H 4.247761 4.443741 2.552434 2.977226 1.808613 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 1.069424 1.206820 -0.178517 2 6 0 1.389755 0.000651 0.413921 3 6 0 1.070545 -1.205982 -0.178190 4 6 0 -1.069411 -1.206812 -0.178542 5 6 0 -1.389769 -0.000669 0.413902 6 6 0 -1.070542 1.205994 -0.178171 7 1 0 1.275270 2.124516 0.339923 8 1 0 1.566830 0.000848 1.475640 9 1 0 -1.566901 -0.000898 1.475613 10 1 0 -1.096788 1.280771 -1.249519 11 1 0 -1.277407 2.123288 0.340594 12 1 0 1.095593 1.281213 -1.249895 13 1 0 1.277288 -2.123256 0.340647 14 1 0 1.096664 -1.280767 -1.249520 15 1 0 -1.095419 -1.281255 -1.249901 16 1 0 -1.275145 -2.124473 0.339994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348166 3.7588320 2.3802068 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 228.8312437533 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\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tutorial Chair and Boat\boat\2boat_ts_QST2_optfreq2.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) = -231.602802463 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.34D-13 3.05D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03908 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52286 -0.50444 -0.48522 Alpha occ. eigenvalues -- -0.47661 -0.31349 -0.29214 Alpha virt. eigenvalues -- 0.14562 0.17068 0.26439 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35699 0.37637 0.38687 Alpha virt. eigenvalues -- 0.38923 0.42534 0.43028 0.48104 0.53552 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84103 0.87178 0.96816 Alpha virt. eigenvalues -- 0.96902 0.98631 1.00487 1.01015 1.07036 Alpha virt. eigenvalues -- 1.08305 1.09473 1.12985 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25692 1.25782 1.31742 1.32585 1.32650 Alpha virt. eigenvalues -- 1.36834 1.37295 1.37357 1.40831 1.41336 Alpha virt. eigenvalues -- 1.43860 1.46676 1.47395 1.61230 1.78589 Alpha virt. eigenvalues -- 1.84855 1.86657 1.97390 2.11065 2.63472 Alpha virt. eigenvalues -- 2.69570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342098 0.439216 -0.105798 -0.020013 -0.033000 0.081204 2 C 0.439216 5.281977 0.439247 -0.032999 -0.086049 -0.032996 3 C -0.105798 0.439247 5.342154 0.081138 -0.032994 -0.020002 4 C -0.020013 -0.032999 0.081138 5.342143 0.439253 -0.105797 5 C -0.033000 -0.086049 -0.032994 0.439253 5.281979 0.439210 6 C 0.081204 -0.032996 -0.020002 -0.105797 0.439210 5.342104 7 H 0.392454 -0.044216 0.003246 0.000120 0.000417 -0.009496 8 H -0.043468 0.407753 -0.043476 0.000474 -0.000292 0.000475 9 H 0.000474 -0.000293 0.000475 -0.043471 0.407754 -0.043473 10 H -0.016286 -0.000075 0.000332 0.000909 -0.054298 0.395177 11 H -0.009486 0.000417 0.000120 0.003247 -0.044227 0.392459 12 H 0.395185 -0.054310 0.000907 0.000333 -0.000075 -0.016277 13 H 0.003247 -0.044233 0.392462 -0.009487 0.000417 0.000120 14 H 0.000910 -0.054291 0.395182 -0.016291 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016283 0.395190 -0.054300 0.000908 16 H 0.000120 0.000417 -0.009497 0.392456 -0.044225 0.003246 7 8 9 10 11 12 1 C 0.392454 -0.043468 0.000474 -0.016286 -0.009486 0.395185 2 C -0.044216 0.407753 -0.000293 -0.000075 0.000417 -0.054310 3 C 0.003246 -0.043476 0.000475 0.000332 0.000120 0.000907 4 C 0.000120 0.000474 -0.043471 0.000909 0.003247 0.000333 5 C 0.000417 -0.000292 0.407754 -0.054298 -0.044227 -0.000075 6 C -0.009496 0.000475 -0.043473 0.395177 0.392459 -0.016277 7 H 0.468325 -0.002369 -0.000007 0.000226 -0.000081 -0.023488 8 H -0.002369 0.469762 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469762 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477449 -0.023490 -0.001574 11 H -0.000081 -0.000007 -0.002370 -0.023490 0.468350 0.000227 12 H -0.023488 0.002374 -0.000006 -0.001574 0.000227 0.477457 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000910 0.000333 0.000120 2 C -0.044233 -0.054291 -0.000075 0.000417 3 C 0.392462 0.395182 -0.016283 -0.009497 4 C -0.009487 -0.016291 0.395190 0.392456 5 C 0.000417 -0.000075 -0.054300 -0.044225 6 C 0.000120 0.000333 0.000908 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468338 -0.023484 0.000227 -0.000081 14 H -0.023484 0.477421 -0.001576 0.000226 15 H 0.000227 -0.001576 0.477426 -0.023482 16 H -0.000081 0.000226 -0.023482 0.468318 Mulliken charges: 1 1 C -0.427190 2 C -0.219490 3 C -0.427212 4 C -0.427205 5 C -0.219496 6 C -0.427195 7 H 0.214962 8 H 0.208748 9 H 0.208748 10 H 0.217620 11 H 0.214935 12 H 0.217606 13 H 0.214944 14 H 0.217634 15 H 0.217622 16 H 0.214969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005378 2 C -0.010742 3 C 0.005366 4 C 0.005387 5 C -0.010749 6 C 0.005360 APT charges: 1 1 C 0.064415 2 C -0.168928 3 C 0.064385 4 C 0.064362 5 C -0.168930 6 C 0.064449 7 H 0.004949 8 H 0.022893 9 H 0.022892 10 H 0.003672 11 H 0.004897 12 H 0.003658 13 H 0.004923 14 H 0.003704 15 H 0.003691 16 H 0.004969 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073022 2 C -0.146035 3 C 0.073012 4 C 0.073021 5 C -0.146038 6 C 0.073017 Electronic spatial extent (au): = 587.7958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8240 YY= -35.7147 ZZ= -36.1433 XY= -0.0046 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9300 YY= 3.1793 ZZ= 2.7507 XY= -0.0046 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0004 ZZZ= -1.4127 XYY= 0.0001 XXY= 0.0019 XXZ= 2.2468 XZZ= 0.0000 YZZ= -0.0009 YYZ= 1.4204 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1741 YYYY= -307.7787 ZZZZ= -89.1428 XXXY= -0.0328 XXXZ= -0.0009 YYYX= -0.0114 YYYZ= -0.0007 ZZZX= -0.0002 ZZZY= 0.0004 XXYY= -116.4690 XXZZ= -75.9993 YYZZ= -68.2333 XXYZ= -0.0008 YYXZ= 0.0000 ZZXY= -0.0023 N-N= 2.288312437533D+02 E-N=-9.960078192416D+02 KE= 2.312133072443D+02 Exact polarizability: 63.746 -0.009 74.238 0.000 0.000 50.337 Approx polarizability: 59.558 -0.010 74.159 0.000 0.001 47.598 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9886 0.0005 0.0005 0.0005 1.9879 2.7221 Low frequencies --- 4.9316 155.3699 382.0145 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2475937 1.1577031 0.3271440 Diagonal vibrational hyperpolarizability: -0.0006242 0.0027551 0.5195577 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 -- -839.9886 155.3699 382.0145 Red. masses -- 8.4555 2.2250 5.3924 Frc consts -- 3.5151 0.0316 0.4636 IR Inten -- 1.6215 0.0000 0.0610 Raman Activ -- 27.0120 0.1940 42.0755 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.28 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.28 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2269 441.9101 459.3131 Red. masses -- 4.5464 2.1414 2.1544 Frc consts -- 0.4184 0.2464 0.2678 IR Inten -- 0.0000 12.2285 0.0035 Raman Activ -- 21.0809 18.1779 1.7839 Depolar (P) -- 0.7500 0.7500 0.1181 Depolar (U) -- 0.8571 0.8571 0.2112 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.04 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.04 0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.13 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 0.18 0.21 0.06 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 12 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.13 14 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.21 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 7 8 9 A A A Frequencies -- 459.8104 494.2456 858.4856 Red. masses -- 1.7180 1.8144 1.4367 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7637 0.0413 0.1259 Raman Activ -- 0.6450 8.2025 5.1401 Depolar (P) -- 0.7498 0.1991 0.7300 Depolar (U) -- 0.8570 0.3321 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.01 2 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 0.09 -0.03 0.05 -0.08 0.02 0.00 0.03 -0.01 4 6 -0.02 -0.09 0.03 -0.05 -0.09 0.02 0.00 0.03 -0.01 5 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 0.09 0.03 -0.05 0.08 0.02 0.00 -0.03 -0.01 7 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.13 0.00 0.10 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.03 -0.04 0.28 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 13 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 0.03 0.04 0.28 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.4784 872.0800 886.0498 Red. masses -- 1.2601 1.4576 1.0883 Frc consts -- 0.5561 0.6531 0.5034 IR Inten -- 15.9683 71.8324 7.3440 Raman Activ -- 1.1395 6.2488 0.6208 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 8 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.19 0.18 -0.02 11 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.13 0.02 -0.02 0.19 0.18 -0.02 13 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.19 0.18 0.02 15 1 -0.37 -0.12 -0.03 0.13 0.02 0.02 0.19 0.18 0.02 16 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2655 1085.2589 1105.8096 Red. masses -- 1.2295 1.0423 1.8286 Frc consts -- 0.6975 0.7233 1.3174 IR Inten -- 0.0000 0.0000 2.6521 Raman Activ -- 0.7809 3.8338 7.1581 Depolar (P) -- 0.7500 0.7500 0.0477 Depolar (U) -- 0.8571 0.8571 0.0910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.3220 1131.1137 1160.7075 Red. masses -- 1.0766 1.9136 1.2597 Frc consts -- 0.7947 1.4425 0.9999 IR Inten -- 0.2045 26.4326 0.1535 Raman Activ -- 0.0001 0.1129 19.3107 Depolar (P) -- 0.7389 0.7500 0.3201 Depolar (U) -- 0.8498 0.8571 0.4850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5819 1188.2748 1198.2014 Red. masses -- 1.2211 1.2185 1.2364 Frc consts -- 0.9724 1.0137 1.0458 IR Inten -- 31.5262 0.0000 0.0001 Raman Activ -- 2.9735 5.4002 6.9364 Depolar (P) -- 0.7500 0.1498 0.7500 Depolar (U) -- 0.8571 0.2605 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.5364 1396.5354 1403.0945 Red. masses -- 1.2705 1.4489 2.0929 Frc consts -- 1.1115 1.6649 2.4276 IR Inten -- 20.3917 3.5438 2.1065 Raman Activ -- 3.2452 7.0421 2.6154 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 11 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 15 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6551 1423.5833 1583.0136 Red. masses -- 1.8757 1.3470 1.3352 Frc consts -- 2.2210 1.6083 1.9713 IR Inten -- 0.1057 0.0000 10.4135 Raman Activ -- 9.9343 8.8666 0.0172 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0952 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.05 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.05 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.03 -0.20 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.03 0.20 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7617 1671.4474 1687.0796 Red. masses -- 1.1983 1.2690 1.4986 Frc consts -- 1.8069 2.0888 2.5130 IR Inten -- 0.0000 0.5772 0.2638 Raman Activ -- 9.3357 3.5413 23.1170 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.02 0.06 -0.02 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.02 0.08 0.03 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.08 0.03 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.06 -0.02 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.06 -0.05 0.21 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 -0.01 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.08 -0.28 -0.04 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.06 -0.05 0.21 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.08 -0.28 -0.04 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 -0.10 -0.32 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.10 -0.39 0.06 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.10 -0.39 0.06 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.10 -0.32 31 32 33 A A A Frequencies -- 1687.1679 1747.5356 3301.9242 Red. masses -- 1.2455 2.8535 1.0710 Frc consts -- 2.0888 5.1343 6.8798 IR Inten -- 8.2582 0.0000 0.4085 Raman Activ -- 10.8506 22.2115 20.7141 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 -0.07 0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 -0.02 0.01 -0.03 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.01 0.05 0.03 0.02 0.12 0.03 0.00 0.02 0.00 4 6 -0.01 0.05 0.03 0.02 -0.12 -0.03 0.00 -0.02 0.00 5 6 0.02 0.01 -0.03 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.00 -0.07 0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.00 0.17 -0.37 -0.01 0.00 0.20 0.05 0.23 0.13 8 1 0.00 -0.03 -0.04 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 -0.03 -0.04 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 -0.08 0.37 0.07 -0.02 0.30 0.08 0.00 -0.01 0.20 11 1 0.00 0.17 -0.37 -0.01 0.00 -0.20 0.05 -0.23 -0.13 12 1 0.08 0.37 0.07 -0.01 -0.30 -0.08 0.00 0.01 -0.20 13 1 -0.02 -0.14 -0.29 0.01 0.00 -0.20 0.04 -0.21 0.12 14 1 0.05 -0.27 0.05 0.02 -0.30 0.08 0.00 -0.01 -0.17 15 1 -0.05 -0.27 0.05 0.01 0.30 -0.08 0.00 0.01 0.17 16 1 0.02 -0.14 -0.29 0.01 0.00 0.20 0.04 0.21 -0.12 34 35 36 A A A Frequencies -- 3302.7547 3307.2036 3308.8261 Red. masses -- 1.0590 1.0816 1.0753 Frc consts -- 6.8061 6.9703 6.9364 IR Inten -- 0.0057 27.4654 31.0574 Raman Activ -- 26.8931 77.7659 2.1132 Depolar (P) -- 0.7500 0.6991 0.7500 Depolar (U) -- 0.8571 0.8229 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.05 0.25 0.15 -0.03 -0.15 -0.09 0.03 0.17 0.10 8 1 0.00 0.00 0.02 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 -0.02 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 0.05 -0.25 -0.15 0.03 -0.15 -0.09 0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 -0.06 0.27 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.40 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.40 0.00 0.00 0.06 0.00 0.02 0.35 16 1 -0.05 -0.27 0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4109 3324.5290 3379.7379 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8453 6.9309 7.5041 IR Inten -- 30.8654 1.1580 0.0006 Raman Activ -- 0.2809 361.5248 23.5982 Depolar (P) -- 0.6545 0.0785 0.7500 Depolar (U) -- 0.7912 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.37 0.00 0.02 -0.36 0.00 -0.03 0.31 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 1 0.00 -0.02 0.37 0.00 0.02 -0.36 0.00 0.03 -0.31 13 1 0.06 -0.29 0.17 0.06 -0.26 0.15 0.07 -0.33 0.19 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.02 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.33 -0.19 40 41 42 A A A Frequencies -- 3383.8340 3396.7565 3403.5758 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5207 7.5727 7.6026 IR Inten -- 1.5923 12.6173 40.0521 Raman Activ -- 36.0191 92.0810 97.9885 Depolar (P) -- 0.7500 0.7500 0.6019 Depolar (U) -- 0.8571 0.8571 0.7515 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.32 -0.18 0.07 0.32 0.18 -0.06 -0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.32 0.18 -0.07 0.32 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.29 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.19 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.33 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.33 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.19 0.07 0.31 -0.17 0.06 0.31 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.97446 480.13351 758.22873 X 1.00000 -0.00023 0.00000 Y 0.00023 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18040 0.11423 Rotational constants (GHZ): 4.53482 3.75883 2.38021 1 imaginary frequencies ignored. Zero-point vibrational energy 398742.2 (Joules/Mol) 95.30166 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.54 549.63 568.64 635.81 660.85 (Kelvin) 661.56 711.11 1235.17 1245.23 1254.73 1274.83 1411.82 1561.44 1591.01 1610.45 1627.42 1670.00 1672.69 1709.66 1723.94 1753.20 2009.30 2018.74 2039.69 2048.22 2277.60 2301.70 2404.84 2427.33 2427.46 2514.31 4750.73 4751.92 4758.32 4760.66 4773.01 4783.25 4862.68 4868.58 4887.17 4896.98 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157501 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444357 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.560 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.598 8.939 Vibration 1 0.620 1.897 2.605 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257736D-56 -56.588824 -130.300583 Total V=0 0.185223D+14 13.267696 30.549999 Vib (Bot) 0.647177D-69 -69.188977 -159.313506 Vib (Bot) 1 0.130302D+01 0.114950 0.264682 Vib (Bot) 2 0.472627D+00 -0.325481 -0.749448 Vib (Bot) 3 0.452542D+00 -0.344341 -0.792874 Vib (Bot) 4 0.390595D+00 -0.408273 -0.940083 Vib (Bot) 5 0.370520D+00 -0.431188 -0.992848 Vib (Bot) 6 0.369967D+00 -0.431837 -0.994341 Vib (Bot) 7 0.334228D+00 -0.475957 -1.095932 Vib (V=0) 0.465097D+01 0.667543 1.537076 Vib (V=0) 1 0.189565D+01 0.277759 0.639564 Vib (V=0) 2 0.118802D+01 0.074825 0.172291 Vib (V=0) 3 0.117438D+01 0.069810 0.160744 Vib (V=0) 4 0.113448D+01 0.054797 0.126174 Vib (V=0) 5 0.112232D+01 0.050118 0.115400 Vib (V=0) 6 0.112199D+01 0.049990 0.115107 Vib (V=0) 7 0.110142D+01 0.041954 0.096602 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136256D+06 5.134355 11.822290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013390 -0.000006693 -0.000000864 2 6 0.000016657 -0.000001097 0.000001316 3 6 -0.000029504 -0.000019089 -0.000017462 4 6 -0.000019557 -0.000002141 0.000009215 5 6 -0.000000995 -0.000005562 -0.000012855 6 6 0.000039700 -0.000002238 -0.000010843 7 1 -0.000007601 0.000008993 0.000001589 8 1 0.000002716 -0.000003542 -0.000014642 9 1 0.000012102 -0.000007442 -0.000002130 10 1 -0.000005588 0.000010201 0.000015677 11 1 -0.000011707 0.000013938 -0.000009358 12 1 -0.000007656 0.000004867 0.000018753 13 1 0.000008936 -0.000001208 0.000010892 14 1 -0.000014055 0.000010124 -0.000008856 15 1 -0.000005444 0.000002503 0.000007473 16 1 0.000008605 -0.000001614 0.000012094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039700 RMS 0.000012181 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027110 RMS 0.000008042 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07804 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06914 0.07537 Eigenvalues --- 0.08519 0.08741 0.10155 0.13075 0.13195 Eigenvalues --- 0.14245 0.16302 0.22101 0.38558 0.38608 Eigenvalues --- 0.38960 0.39085 0.39271 0.39608 0.39767 Eigenvalues --- 0.39803 0.39881 0.40182 0.40263 0.48015 Eigenvalues --- 0.48499 0.57771 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.55525 -0.55516 -0.15000 -0.14999 0.14998 R5 D21 D41 D34 D6 1 0.14998 0.11743 -0.11743 -0.11743 0.11741 Angle between quadratic step and forces= 67.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022697 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 -0.00002 0.00000 -0.00003 -0.00003 2.61055 R2 4.04395 -0.00001 0.00000 0.00003 0.00003 4.04398 R3 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R4 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R5 2.61059 -0.00003 0.00000 -0.00004 -0.00004 2.61055 R6 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R7 4.04393 0.00002 0.00000 0.00005 0.00005 4.04398 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R10 2.61056 -0.00002 0.00000 -0.00001 -0.00001 2.61055 R11 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R12 2.02942 0.00001 0.00000 0.00003 0.00003 2.02944 R13 2.61062 -0.00002 0.00000 -0.00007 -0.00007 2.61055 R14 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R15 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A2 2.08819 -0.00001 0.00000 -0.00010 -0.00010 2.08810 A3 2.07431 0.00000 0.00000 0.00008 0.00008 2.07439 A4 1.76392 0.00001 0.00000 0.00014 0.00014 1.76406 A5 1.59535 -0.00001 0.00000 -0.00022 -0.00022 1.59512 A6 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A7 2.12377 0.00000 0.00000 0.00002 0.00002 2.12379 A8 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04989 A9 2.04985 0.00001 0.00000 0.00004 0.00004 2.04989 A10 1.80439 0.00001 0.00000 0.00003 0.00003 1.80442 A11 2.08803 0.00000 0.00000 0.00007 0.00007 2.08810 A12 2.07445 -0.00001 0.00000 -0.00007 -0.00007 2.07439 A13 1.76426 -0.00001 0.00000 -0.00020 -0.00020 1.76406 A14 1.59492 0.00001 0.00000 0.00020 0.00020 1.59512 A15 2.00167 0.00000 0.00000 -0.00002 -0.00002 2.00165 A16 1.80441 -0.00001 0.00000 0.00001 0.00001 1.80442 A17 1.59520 0.00000 0.00000 -0.00008 -0.00008 1.59512 A18 1.76382 0.00001 0.00000 0.00024 0.00024 1.76406 A19 2.07441 0.00000 0.00000 -0.00002 -0.00002 2.07439 A20 2.08813 0.00000 0.00000 -0.00003 -0.00003 2.08810 A21 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00165 A22 2.12378 0.00000 0.00000 0.00001 0.00001 2.12379 A23 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04989 A24 2.04986 0.00001 0.00000 0.00003 0.00003 2.04989 A25 1.80440 0.00001 0.00000 0.00002 0.00002 1.80442 A26 1.59504 0.00000 0.00000 0.00008 0.00008 1.59512 A27 1.76438 -0.00002 0.00000 -0.00032 -0.00032 1.76406 A28 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A29 2.08808 0.00000 0.00000 0.00002 0.00002 2.08810 A30 2.00157 0.00000 0.00000 0.00008 0.00008 2.00165 D1 1.13041 0.00000 0.00000 -0.00026 -0.00026 1.13015 D2 -1.63762 -0.00001 0.00000 -0.00039 -0.00039 -1.63801 D3 3.07205 0.00000 0.00000 -0.00011 -0.00011 3.07194 D4 0.30403 0.00000 0.00000 -0.00024 -0.00024 0.30379 D5 -0.60096 0.00000 0.00000 -0.00004 -0.00004 -0.60100 D6 2.91421 0.00000 0.00000 -0.00017 -0.00017 2.91403 D7 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D8 -2.09704 0.00000 0.00000 0.00036 0.00036 -2.09669 D9 2.17041 0.00000 0.00000 0.00029 0.00029 2.17070 D10 -2.17113 0.00001 0.00000 0.00043 0.00043 -2.17070 D11 2.01541 0.00000 0.00000 0.00039 0.00039 2.01580 D12 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D13 2.09627 0.00000 0.00000 0.00041 0.00041 2.09669 D14 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D15 -2.01611 0.00000 0.00000 0.00031 0.00031 -2.01580 D16 -1.13003 0.00000 0.00000 -0.00011 -0.00011 -1.13015 D17 -3.07203 0.00001 0.00000 0.00008 0.00008 -3.07194 D18 0.60088 0.00001 0.00000 0.00012 0.00012 0.60100 D19 1.63800 0.00000 0.00000 0.00001 0.00001 1.63801 D20 -0.30399 0.00001 0.00000 0.00021 0.00021 -0.30379 D21 -2.91428 0.00001 0.00000 0.00024 0.00024 -2.91403 D22 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D23 2.09636 0.00000 0.00000 0.00033 0.00033 2.09669 D24 -2.17100 0.00000 0.00000 0.00030 0.00030 -2.17070 D25 2.17033 0.00000 0.00000 0.00037 0.00037 2.17070 D26 -2.01613 0.00000 0.00000 0.00033 0.00033 -2.01580 D27 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D28 -2.09707 0.00001 0.00000 0.00038 0.00038 -2.09669 D29 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D30 2.01549 0.00000 0.00000 0.00030 0.00030 2.01580 D31 1.13037 -0.00001 0.00000 -0.00022 -0.00022 1.13015 D32 -1.63767 -0.00001 0.00000 -0.00034 -0.00034 -1.63801 D33 -0.60086 0.00000 0.00000 -0.00014 -0.00014 -0.60100 D34 2.91429 0.00000 0.00000 -0.00025 -0.00025 2.91404 D35 3.07187 0.00001 0.00000 0.00007 0.00007 3.07194 D36 0.30383 0.00000 0.00000 -0.00004 -0.00004 0.30379 D37 -1.12999 0.00000 0.00000 -0.00015 -0.00015 -1.13015 D38 0.60104 0.00000 0.00000 -0.00004 -0.00004 0.60100 D39 -3.07216 0.00001 0.00000 0.00022 0.00022 -3.07194 D40 1.63805 0.00000 0.00000 -0.00005 -0.00005 1.63801 D41 -2.91410 0.00000 0.00000 0.00007 0.00007 -2.91403 D42 -0.30411 0.00001 0.00000 0.00032 0.00032 -0.30379 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-2.740825D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3837 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6447 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8492 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0653 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4066 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6835 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6833 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4511 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4479 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.384 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6355 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8573 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0847 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3823 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6871 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3848 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3982 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0593 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8547 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.641 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6887 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6837 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4508 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4483 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3844 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3892 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0912 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.853 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6381 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6815 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7674 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8285 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0156 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4197 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4324 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9716 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0226 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1518 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3552 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3965 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4743 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0187 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1077 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0216 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5146 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7461 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0142 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4277 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8504 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4176 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9758 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0213 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1124 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.389 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3506 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5157 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0171 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1531 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0193 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4793 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7656 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8313 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4268 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9763 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0053 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4083 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7439 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4369 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0217 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8535 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9657 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4243 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RHF|3-21G|C6H10|JP1713|21-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-1.1027154797,-0.8089418638,-2.0429701855|C,- 0.7259842986,0.4891431132,-1.7575122767|C,0.6024925226,0.8647732347,-1 .707478903|C,1.3703908031,-0.2500295074,-0.0500839365|C,0.2713181265,- 0.9584547416,0.3955323295|C,-0.3352429546,-1.923405226,-0.3851369182|H ,-2.1413687707,-1.0799713742,-2.0103952507|H,-1.4368808538,1.109650413 1,-1.2396315175|H,-0.3123010198,-0.5222453322,1.1878167292|H,0.2744519 701,-2.5220875678,-1.0362274671|H,-1.2258679612,-2.4090722809,-0.03264 12968|H,-0.5115198858,-1.3800577682,-2.7346238017|H,0.8605686097,1.866 7248839,-1.4197028809|H,1.2991428627,0.3970918869,-2.3782814692|H,2.08 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Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 13:52:24 2016.